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 1s5l_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MTILFQLALA ALVILSFVMV IGVPVAYASP QDWDRSKQLI FLGSGLWIAL DATA SEQUENCE VLVVGVLN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 T N 3.534 118.132 114.554 0.074 0.000 2.833 2 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 2 T C 1.525 176.278 174.700 0.089 0.000 1.054 2 T CA 1.630 63.780 62.100 0.084 0.000 1.135 2 T CB -0.272 68.620 68.868 0.039 0.000 0.869 2 T HN 0.679 nan 8.240 nan 0.000 0.466 3 I N 0.613 121.222 120.570 0.065 0.000 2.286 3 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 3 I C 2.195 178.357 176.117 0.076 0.000 1.115 3 I CA 1.178 62.511 61.300 0.055 0.000 1.392 3 I CB -0.390 37.631 38.000 0.035 0.000 1.065 3 I HN 0.211 nan 8.210 nan 0.000 0.418 4 L N -0.551 120.723 121.223 0.084 0.000 2.056 4 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 4 L C 2.524 179.480 176.870 0.145 0.000 1.078 4 L CA 1.494 56.381 54.840 0.078 0.000 0.749 4 L CB -0.539 41.544 42.059 0.040 0.000 0.901 4 L HN 0.211 nan 8.230 nan 0.000 0.433 5 F N 0.445 120.399 119.950 0.007 0.000 2.234 5 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 5 F C 2.556 178.359 175.800 0.005 0.000 1.087 5 F CA 0.776 58.782 58.000 0.009 0.000 1.340 5 F CB 0.175 39.181 39.000 0.010 0.000 1.031 5 F HN 0.122 nan 8.300 nan 0.000 0.500 6 Q N 0.143 120.069 119.800 0.210 0.000 2.364 6 Q HA -0.121 4.219 4.340 -0.000 0.000 0.207 6 Q C 1.823 177.871 176.000 0.081 0.000 0.970 6 Q CA 0.836 56.688 55.803 0.081 0.000 0.888 6 Q CB 0.208 28.964 28.738 0.030 0.000 0.951 6 Q HN 0.522 nan 8.270 nan 0.000 0.469 7 L N -1.367 119.918 121.223 0.103 0.000 2.500 7 L HA 0.175 4.515 4.340 -0.000 0.000 0.219 7 L C 2.222 179.137 176.870 0.075 0.000 1.057 7 L CA 0.349 55.227 54.840 0.064 0.000 0.854 7 L CB -0.193 41.891 42.059 0.042 0.000 1.078 7 L HN 0.097 nan 8.230 nan 0.000 0.480 8 A N 0.493 123.380 122.820 0.110 0.000 1.877 8 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 8 A C 2.120 179.776 177.584 0.120 0.000 1.186 8 A CA 1.578 53.664 52.037 0.082 0.000 0.620 8 A CB -0.599 18.410 19.000 0.015 0.000 0.822 8 A HN 0.261 nan 8.150 nan 0.000 0.443 9 L N -0.107 121.254 121.223 0.230 0.000 1.948 9 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 9 L C 2.752 179.674 176.870 0.087 0.000 1.074 9 L CA 2.451 57.412 54.840 0.201 0.000 0.753 9 L CB -1.089 41.101 42.059 0.219 0.000 0.888 9 L HN 0.355 nan 8.230 nan 0.000 0.432 10 A N -0.717 122.138 122.820 0.058 0.000 2.093 10 A HA -0.203 4.117 4.320 -0.000 0.000 0.222 10 A C 2.364 179.942 177.584 -0.011 0.000 1.162 10 A CA 2.048 54.087 52.037 0.003 0.000 0.655 10 A CB -1.157 17.833 19.000 -0.016 0.000 0.805 10 A HN 0.656 nan 8.150 nan 0.000 0.461 11 A N -0.497 122.332 122.820 0.015 0.000 1.855 11 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 11 A C 2.048 179.627 177.584 -0.010 0.000 1.191 11 A CA 1.599 53.639 52.037 0.005 0.000 0.613 11 A CB -0.614 18.399 19.000 0.023 0.000 0.829 11 A HN 0.846 nan 8.150 nan 0.000 0.442 12 L N -0.150 121.070 121.223 -0.005 0.000 2.275 12 L HA -0.030 4.310 4.340 -0.000 0.000 0.215 12 L C 2.130 178.937 176.870 -0.105 0.000 1.119 12 L CA 1.359 56.153 54.840 -0.077 0.000 0.790 12 L CB -0.495 41.537 42.059 -0.045 0.000 0.919 12 L HN 0.136 nan 8.230 nan 0.000 0.443 13 V N -0.050 119.858 119.914 -0.011 0.000 2.232 13 V HA -0.276 3.844 4.120 -0.000 0.000 0.239 13 V C 2.453 178.635 176.094 0.147 0.000 1.040 13 V CA 2.184 64.536 62.300 0.087 0.000 0.996 13 V CB -0.390 31.485 31.823 0.087 0.000 0.638 13 V HN 0.363 nan 8.190 nan 0.000 0.453 14 I N -0.225 120.332 120.570 -0.023 0.000 2.185 14 I HA -0.322 3.848 4.170 -0.000 0.000 0.246 14 I C 2.445 178.582 176.117 0.033 0.000 1.088 14 I CA 1.551 62.806 61.300 -0.075 0.000 1.347 14 I CB -0.523 37.397 38.000 -0.134 0.000 1.041 14 I HN 0.332 nan 8.210 nan 0.000 0.415 15 L N 0.648 121.865 121.223 -0.011 0.000 1.989 15 L HA -0.226 4.113 4.340 -0.000 0.000 0.211 15 L C 2.672 179.512 176.870 -0.050 0.000 1.071 15 L CA 2.103 56.928 54.840 -0.025 0.000 0.749 15 L CB -0.691 41.334 42.059 -0.056 0.000 0.890 15 L HN 0.139 nan 8.230 nan 0.000 0.431 16 S N -0.693 114.914 115.700 -0.156 0.000 2.368 16 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 16 S C 1.816 176.387 174.600 -0.049 0.000 1.030 16 S CA 1.481 59.541 58.200 -0.233 0.000 0.999 16 S CB -0.758 62.216 63.200 -0.376 0.000 0.844 16 S HN 0.391 nan 8.310 nan 0.000 0.459 17 F N 1.840 121.715 119.950 -0.125 0.000 2.063 17 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 17 F C 2.447 178.218 175.800 -0.049 0.000 1.109 17 F CA 1.215 59.170 58.000 -0.074 0.000 1.212 17 F CB -0.982 37.984 39.000 -0.057 0.000 0.973 17 F HN 0.003 nan 8.300 nan 0.000 0.480 18 V N -0.599 119.413 119.914 0.163 0.000 2.221 18 V HA -0.356 3.764 4.120 -0.000 0.000 0.242 18 V C 2.280 178.413 176.094 0.064 0.000 1.041 18 V CA 1.921 64.278 62.300 0.095 0.000 0.995 18 V CB -0.769 31.098 31.823 0.074 0.000 0.635 18 V HN 0.288 nan 8.190 nan 0.000 0.448 19 M N 0.350 119.983 119.600 0.054 0.000 2.405 19 M HA -0.264 4.216 4.480 -0.000 0.000 0.256 19 M C 1.951 178.283 176.300 0.052 0.000 1.067 19 M CA 2.192 57.532 55.300 0.067 0.000 1.073 19 M CB -0.845 31.794 32.600 0.065 0.000 1.273 19 M HN 0.164 nan 8.290 nan 0.000 0.443 20 V N -0.099 119.822 119.914 0.012 0.000 2.828 20 V HA -0.258 3.862 4.120 -0.000 0.000 0.260 20 V C 2.042 178.133 176.094 -0.006 0.000 1.101 20 V CA 1.808 64.101 62.300 -0.011 0.000 1.123 20 V CB -0.925 30.859 31.823 -0.064 0.000 0.704 20 V HN 0.556 nan 8.190 nan 0.000 0.493 21 I N -0.687 119.893 120.570 0.016 0.000 3.172 21 I HA 0.157 4.327 4.170 -0.000 0.000 0.278 21 I C 2.405 178.547 176.117 0.043 0.000 1.174 21 I CA 0.998 62.312 61.300 0.023 0.000 1.445 21 I CB -0.580 37.441 38.000 0.035 0.000 1.175 21 I HN 0.308 nan 8.210 nan 0.000 0.447 22 G N 1.441 110.277 108.800 0.061 0.000 2.456 22 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.213 22 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.213 22 G C 1.662 176.628 174.900 0.110 0.000 1.215 22 G CA 0.879 46.029 45.100 0.084 0.000 0.805 22 G HN 0.123 nan 8.290 nan 0.000 0.537 23 V N 2.218 122.204 119.914 0.119 0.000 2.311 23 V HA -0.240 3.880 4.120 -0.000 0.000 0.259 23 V C 0.308 176.483 176.094 0.136 0.000 1.086 23 V CA 2.616 65.014 62.300 0.163 0.000 1.078 23 V CB -1.640 30.244 31.823 0.102 0.000 0.668 23 V HN 0.332 nan 8.190 nan 0.000 0.452 24 P HA -0.026 nan 4.420 nan 0.000 0.215 24 P C 1.969 179.323 177.300 0.090 0.000 1.157 24 P CA 1.009 64.087 63.100 -0.036 0.000 0.856 24 P CB -0.052 31.619 31.700 -0.048 0.000 0.786 25 V N 0.239 120.215 119.914 0.102 0.000 2.490 25 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 25 V C 2.359 178.555 176.094 0.170 0.000 1.061 25 V CA 2.039 64.407 62.300 0.113 0.000 1.064 25 V CB -1.727 30.147 31.823 0.085 0.000 0.670 25 V HN 0.085 nan 8.190 nan 0.000 0.461 26 A N -1.185 121.773 122.820 0.230 0.000 2.024 26 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 26 A C 1.596 179.339 177.584 0.265 0.000 1.164 26 A CA 1.366 53.551 52.037 0.246 0.000 0.643 26 A CB -0.630 18.534 19.000 0.274 0.000 0.806 26 A HN 0.603 nan 8.150 nan 0.000 0.451 27 Y N -0.362 119.978 120.300 0.068 0.000 2.775 27 Y HA 0.478 5.028 4.550 -0.000 0.000 0.349 27 Y C 1.029 176.955 175.900 0.043 0.000 1.094 27 Y CA -0.430 57.702 58.100 0.053 0.000 1.467 27 Y CB -0.488 37.991 38.460 0.033 0.000 1.272 27 Y HN 0.272 nan 8.280 nan 0.000 0.515 28 A N -0.502 122.423 122.820 0.174 0.000 3.056 28 A HA 0.347 4.667 4.320 -0.000 0.000 0.328 28 A C 1.695 179.335 177.584 0.093 0.000 1.233 28 A CA 0.238 52.344 52.037 0.115 0.000 0.965 28 A CB -0.152 18.907 19.000 0.099 0.000 1.123 28 A HN 0.359 nan 8.150 nan 0.000 0.502 29 S N 2.637 118.380 115.700 0.071 0.000 2.509 29 S HA -0.188 4.281 4.470 -0.000 0.000 0.285 29 S C 0.171 174.816 174.600 0.074 0.000 1.185 29 S CA 2.477 60.708 58.200 0.050 0.000 1.152 29 S CB -0.718 62.489 63.200 0.012 0.000 1.088 29 S HN 0.630 nan 8.310 nan 0.000 0.446 30 P HA 0.098 nan 4.420 nan 0.000 0.253 30 P C -0.209 177.134 177.300 0.071 0.000 1.281 30 P CA 0.454 63.592 63.100 0.063 0.000 0.792 30 P CB -0.265 31.463 31.700 0.046 0.000 1.193 31 Q N 1.181 121.033 119.800 0.087 0.000 2.401 31 Q HA 0.178 4.518 4.340 -0.000 0.000 0.260 31 Q C -0.843 175.223 176.000 0.109 0.000 1.034 31 Q CA -0.729 55.123 55.803 0.082 0.000 0.737 31 Q CB 0.612 29.395 28.738 0.076 0.000 1.227 31 Q HN -0.129 nan 8.270 nan 0.000 0.488 32 D N 3.620 124.080 120.400 0.099 0.000 3.883 32 D HA -0.212 4.428 4.640 -0.000 0.000 0.188 32 D C 0.746 177.114 176.300 0.114 0.000 1.056 32 D CA 0.816 54.877 54.000 0.101 0.000 0.706 32 D CB 0.394 41.195 40.800 0.002 0.000 1.163 32 D HN 0.663 nan 8.370 nan 0.000 0.585 33 W N 2.935 124.232 121.300 -0.004 0.000 2.737 33 W HA 0.033 4.693 4.660 -0.000 0.000 0.262 33 W C 0.982 177.504 176.519 0.005 0.000 1.282 33 W CA 0.059 57.395 57.345 -0.014 0.000 1.386 33 W CB -0.716 28.718 29.460 -0.044 0.000 1.099 33 W HN 0.185 nan 8.180 nan 0.000 0.621 34 D N 1.588 121.382 120.400 -1.010 0.000 2.106 34 D HA -0.204 4.436 4.640 -0.000 0.000 0.191 34 D C 2.350 178.397 176.300 -0.422 0.000 0.997 34 D CA 2.628 56.053 54.000 -0.959 0.000 0.834 34 D CB -0.321 40.058 40.800 -0.701 0.000 0.956 34 D HN 0.093 nan 8.370 nan 0.000 0.448 35 R N 0.220 120.570 120.500 -0.251 0.000 2.066 35 R HA 0.019 4.359 4.340 -0.000 0.000 0.232 35 R C 2.431 178.702 176.300 -0.049 0.000 1.131 35 R CA 1.191 57.218 56.100 -0.122 0.000 0.955 35 R CB -0.293 29.962 30.300 -0.074 0.000 0.851 35 R HN 0.066 nan 8.270 nan 0.000 0.432 36 S N 1.012 116.706 115.700 -0.010 0.000 2.368 36 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 36 S C 1.759 176.428 174.600 0.114 0.000 1.029 36 S CA 1.186 59.426 58.200 0.065 0.000 0.988 36 S CB -0.049 63.211 63.200 0.100 0.000 0.838 36 S HN 0.174 nan 8.310 nan 0.000 0.462 37 K N 1.282 121.757 120.400 0.125 0.000 2.211 37 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 37 K C 2.345 179.155 176.600 0.350 0.000 1.050 37 K CA 0.752 57.214 56.287 0.292 0.000 0.945 37 K CB -0.080 32.648 32.500 0.381 0.000 0.732 37 K HN 0.343 nan 8.250 nan 0.000 0.451 38 Q N 0.253 120.099 119.800 0.077 0.000 1.948 38 Q HA -0.188 4.151 4.340 -0.000 0.000 0.205 38 Q C 1.953 178.040 176.000 0.144 0.000 0.992 38 Q CA 1.964 57.760 55.803 -0.012 0.000 0.849 38 Q CB -0.308 28.389 28.738 -0.068 0.000 0.918 38 Q HN 0.267 nan 8.270 nan 0.000 0.421 39 L N 0.370 121.664 121.223 0.118 0.000 2.197 39 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 39 L C 2.278 179.262 176.870 0.190 0.000 1.095 39 L CA 0.939 55.856 54.840 0.128 0.000 0.764 39 L CB -0.690 41.426 42.059 0.095 0.000 0.897 39 L HN 0.279 nan 8.230 nan 0.000 0.436 40 I N -0.609 120.119 120.570 0.264 0.000 2.110 40 I HA -0.271 3.899 4.170 -0.000 0.000 0.236 40 I C 2.269 178.527 176.117 0.234 0.000 1.068 40 I CA 1.444 62.880 61.300 0.227 0.000 1.333 40 I CB -0.315 37.785 38.000 0.167 0.000 1.054 40 I HN 0.080 nan 8.210 nan 0.000 0.402 41 F N 0.207 120.197 119.950 0.066 0.000 2.449 41 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 41 F C 2.057 177.891 175.800 0.056 0.000 1.092 41 F CA 0.775 58.808 58.000 0.054 0.000 1.446 41 F CB -0.991 38.031 39.000 0.037 0.000 1.084 41 F HN 0.057 nan 8.300 nan 0.000 0.567 42 L N -0.033 121.353 121.223 0.272 0.000 2.084 42 L HA 0.112 4.452 4.340 -0.000 0.000 0.202 42 L C 2.698 179.666 176.870 0.163 0.000 1.074 42 L CA 1.790 56.733 54.840 0.171 0.000 0.757 42 L CB -1.373 40.762 42.059 0.126 0.000 0.918 42 L HN 0.127 nan 8.230 nan 0.000 0.444 43 G N -1.641 107.263 108.800 0.172 0.000 2.440 43 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 43 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 43 G C 1.591 176.649 174.900 0.263 0.000 1.154 43 G CA 1.047 46.264 45.100 0.194 0.000 0.767 43 G HN 0.449 nan 8.290 nan 0.000 0.552 44 S N 0.797 116.623 115.700 0.210 0.000 2.368 44 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 44 S C 2.498 177.158 174.600 0.100 0.000 1.029 44 S CA 1.126 59.410 58.200 0.141 0.000 0.988 44 S CB -0.614 62.602 63.200 0.026 0.000 0.838 44 S HN 0.514 nan 8.310 nan 0.000 0.462 45 G N 1.844 110.717 108.800 0.122 0.000 2.414 45 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.215 45 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.215 45 G C 1.386 176.353 174.900 0.113 0.000 1.188 45 G CA 0.674 45.833 45.100 0.099 0.000 0.783 45 G HN 0.359 nan 8.290 nan 0.000 0.537 46 L N -0.260 121.049 121.223 0.143 0.000 2.012 46 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 46 L C 2.462 179.464 176.870 0.219 0.000 1.073 46 L CA 1.764 56.692 54.840 0.148 0.000 0.748 46 L CB -0.527 41.612 42.059 0.134 0.000 0.891 46 L HN 0.478 nan 8.230 nan 0.000 0.431 47 W N 0.452 121.774 121.300 0.036 0.000 2.322 47 W HA -0.265 4.395 4.660 -0.000 0.000 0.326 47 W C 2.480 179.014 176.519 0.025 0.000 1.224 47 W CA 1.940 59.305 57.345 0.033 0.000 1.257 47 W CB -1.153 28.328 29.460 0.035 0.000 1.174 47 W HN 0.289 nan 8.180 nan 0.000 0.460 48 I N 1.297 121.883 120.570 0.026 0.000 2.502 48 I HA -0.322 3.848 4.170 -0.000 0.000 0.258 48 I C 2.056 178.192 176.117 0.031 0.000 1.172 48 I CA 2.048 63.268 61.300 -0.134 0.000 1.430 48 I CB -0.550 37.325 38.000 -0.209 0.000 1.086 48 I HN 0.078 nan 8.210 nan 0.000 0.440 49 A N 0.928 123.800 122.820 0.087 0.000 1.874 49 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 49 A C 2.150 179.786 177.584 0.086 0.000 1.189 49 A CA 1.029 53.107 52.037 0.068 0.000 0.615 49 A CB -0.743 18.295 19.000 0.064 0.000 0.830 49 A HN 0.473 nan 8.150 nan 0.000 0.443 50 L N -0.461 120.845 121.223 0.139 0.000 2.042 50 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 50 L C 2.480 179.425 176.870 0.125 0.000 1.076 50 L CA 1.064 55.975 54.840 0.119 0.000 0.749 50 L CB -0.760 41.383 42.059 0.140 0.000 0.893 50 L HN 0.229 nan 8.230 nan 0.000 0.432 51 V N 0.455 120.503 119.914 0.223 0.000 2.324 51 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 51 V C 2.309 178.452 176.094 0.082 0.000 1.060 51 V CA 1.871 64.290 62.300 0.198 0.000 1.042 51 V CB -0.265 31.689 31.823 0.218 0.000 0.650 51 V HN 0.378 nan 8.190 nan 0.000 0.450 52 L N -1.344 119.907 121.223 0.048 0.000 2.270 52 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 52 L C 2.299 179.156 176.870 -0.022 0.000 1.104 52 L CA 0.436 55.282 54.840 0.009 0.000 0.804 52 L CB -0.627 41.434 42.059 0.004 0.000 0.937 52 L HN 0.196 nan 8.230 nan 0.000 0.450 53 V N -0.283 119.614 119.914 -0.029 0.000 2.229 53 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 53 V C 2.523 178.514 176.094 -0.172 0.000 1.042 53 V CA 1.485 63.738 62.300 -0.078 0.000 1.000 53 V CB -0.354 31.431 31.823 -0.064 0.000 0.637 53 V HN 0.121 nan 8.190 nan 0.000 0.446 54 V N 1.092 120.883 119.914 -0.205 0.000 2.233 54 V HA -0.339 3.781 4.120 -0.000 0.000 0.252 54 V C 2.671 178.580 176.094 -0.308 0.000 1.063 54 V CA 2.650 64.702 62.300 -0.413 0.000 1.032 54 V CB -1.690 30.048 31.823 -0.141 0.000 0.645 54 V HN 0.651 nan 8.190 nan 0.000 0.446 55 G N -0.454 108.283 108.800 -0.105 0.000 2.553 55 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 55 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 55 G C 1.622 176.485 174.900 -0.060 0.000 1.195 55 G CA 1.445 46.520 45.100 -0.041 0.000 0.779 55 G HN 0.417 nan 8.290 nan 0.000 0.577 56 V N 0.996 120.866 119.914 -0.073 0.000 2.688 56 V HA -0.098 4.022 4.120 -0.000 0.000 0.256 56 V C 2.819 178.864 176.094 -0.080 0.000 1.084 56 V CA 1.304 63.568 62.300 -0.060 0.000 1.103 56 V CB -0.319 31.474 31.823 -0.051 0.000 0.688 56 V HN 0.358 nan 8.190 nan 0.000 0.480 57 L N -1.011 120.115 121.223 -0.162 0.000 2.156 57 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 57 L C 1.134 177.976 176.870 -0.047 0.000 1.095 57 L CA 0.443 55.180 54.840 -0.172 0.000 0.770 57 L CB -0.453 41.347 42.059 -0.431 0.000 0.914 57 L HN 0.436 nan 8.230 nan 0.000 0.439 58 N N 0.000 118.696 118.700 -0.007 0.000 1.763 58 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 58 N CA 0.000 53.111 53.050 0.101 0.000 0.885 58 N CB 0.000 38.524 38.487 0.062 0.000 1.341 58 N HN 0.000 nan 8.380 nan 0.000 0.667