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 1bu1_1_A DATA FIRST_RESID 81 DATA SEQUENCE IIVVALYDYE AIHHEDLSFQ KGDQMVVLEE SGEWWKARSL ATRKEGYIPS DATA SEQUENCE NYVARVD 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 81 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.106 176.117 -0.019 0.000 1.063 81 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 81 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 82 I N 1.049 121.617 120.570 -0.002 0.000 2.689 82 I HA 0.889 5.058 4.170 -0.001 0.000 0.299 82 I C -0.450 175.682 176.117 0.024 0.000 1.059 82 I CA -0.597 60.707 61.300 0.007 0.000 1.055 82 I CB 2.193 40.191 38.000 -0.003 0.000 1.243 82 I HN -0.029 nan 8.210 nan 0.000 0.425 83 V N 3.910 123.838 119.914 0.023 0.000 2.960 83 V HA 0.850 4.969 4.120 -0.001 0.000 0.315 83 V C -0.939 175.126 176.094 -0.048 0.000 1.087 83 V CA -0.871 61.437 62.300 0.013 0.000 0.982 83 V CB 1.453 33.309 31.823 0.055 0.000 1.039 83 V HN 0.911 nan 8.190 nan 0.000 0.437 84 V N 2.060 121.932 119.914 -0.071 0.000 2.588 84 V HA 0.887 5.006 4.120 -0.001 0.000 0.304 84 V C 0.503 176.513 176.094 -0.140 0.000 1.042 84 V CA 0.018 62.263 62.300 -0.092 0.000 0.877 84 V CB 1.418 33.205 31.823 -0.059 0.000 0.996 84 V HN 1.810 nan 8.190 nan 0.000 0.425 85 A N 6.119 128.845 122.820 -0.157 0.000 2.492 85 A HA 0.461 4.780 4.320 -0.001 0.000 0.254 85 A C 0.729 178.253 177.584 -0.099 0.000 1.091 85 A CA -0.061 51.899 52.037 -0.129 0.000 0.768 85 A CB 0.191 19.202 19.000 0.019 0.000 1.028 85 A HN 1.041 nan 8.150 nan 0.000 0.498 86 L N 1.356 122.437 121.223 -0.237 0.000 2.416 86 L HA 0.150 4.489 4.340 -0.001 0.000 0.216 86 L C -0.430 175.978 176.870 -0.771 0.000 1.098 86 L CA 0.544 55.021 54.840 -0.605 0.000 0.840 86 L CB -0.329 41.137 42.059 -0.987 0.000 0.981 86 L HN 0.776 nan 8.230 nan 0.000 0.462 87 Y N -2.194 118.215 120.300 0.182 0.000 2.625 87 Y HA 0.360 4.910 4.550 -0.001 0.000 0.338 87 Y C -0.547 175.567 175.900 0.357 0.000 1.123 87 Y CA -2.056 56.149 58.100 0.175 0.000 1.046 87 Y CB 0.459 38.909 38.460 -0.017 0.000 1.299 87 Y HN -0.223 nan 8.280 nan 0.000 0.464 88 D N 0.684 121.319 120.400 0.393 0.000 2.372 88 D HA 0.157 4.796 4.640 -0.001 0.000 0.243 88 D C -1.268 175.140 176.300 0.179 0.000 1.121 88 D CA 0.554 54.693 54.000 0.230 0.000 0.898 88 D CB 0.807 41.682 40.800 0.125 0.000 1.202 88 D HN 0.518 nan 8.370 nan 0.000 0.428 89 Y N 0.806 120.867 120.300 -0.400 0.000 2.361 89 Y HA 0.165 4.714 4.550 -0.002 0.000 0.328 89 Y C -1.063 174.551 175.900 -0.478 0.000 1.044 89 Y CA -0.703 57.029 58.100 -0.613 0.000 1.085 89 Y CB 1.264 38.910 38.460 -1.357 0.000 1.194 89 Y HN 0.146 nan 8.280 nan 0.000 0.438 90 E N 4.398 124.064 120.200 -0.890 0.000 2.197 90 E HA 0.522 4.872 4.350 -0.001 0.000 0.281 90 E C -0.461 175.572 176.600 -0.946 0.000 0.995 90 E CA -0.662 55.348 56.400 -0.651 0.000 0.808 90 E CB 1.755 31.225 29.700 -0.384 0.000 1.093 90 E HN 0.823 nan 8.360 nan 0.000 0.394 91 A N 4.297 126.794 122.820 -0.538 0.000 2.567 91 A HA 0.006 4.326 4.320 -0.001 0.000 0.240 91 A C 0.988 178.399 177.584 -0.288 0.000 1.053 91 A CA 0.095 51.943 52.037 -0.315 0.000 0.755 91 A CB 0.033 18.993 19.000 -0.067 0.000 0.978 91 A HN 0.581 nan 8.150 nan 0.000 0.507 92 I N 1.432 121.851 120.570 -0.252 0.000 2.962 92 I HA 0.054 4.223 4.170 -0.001 0.000 0.246 92 I C 1.129 177.102 176.117 -0.241 0.000 1.091 92 I CA 0.783 61.910 61.300 -0.290 0.000 1.469 92 I CB -1.705 36.040 38.000 -0.426 0.000 1.324 92 I HN 0.794 nan 8.210 nan 0.000 0.461 93 H N 0.058 119.142 119.070 0.025 0.000 2.598 93 H HA 0.026 4.581 4.556 -0.001 0.000 0.371 93 H C 1.257 176.604 175.328 0.032 0.000 1.468 93 H CA 0.361 56.408 56.048 -0.003 0.000 1.454 93 H CB 0.359 30.052 29.762 -0.114 0.000 1.579 93 H HN 0.269 nan 8.280 nan 0.000 0.611 94 H N -1.097 118.040 119.070 0.111 0.000 2.482 94 H HA 0.099 4.654 4.556 -0.001 0.000 0.286 94 H C 0.571 175.949 175.328 0.084 0.000 1.017 94 H CA 0.970 57.059 56.048 0.067 0.000 1.322 94 H CB 0.293 30.080 29.762 0.041 0.000 1.426 94 H HN 0.657 nan 8.280 nan 0.000 0.546 95 E N 0.607 120.547 120.200 -0.434 0.000 2.419 95 E HA 0.063 4.412 4.350 -0.001 0.000 0.190 95 E C -0.483 176.145 176.600 0.047 0.000 1.040 95 E CA -0.292 55.960 56.400 -0.247 0.000 0.900 95 E CB 0.311 29.872 29.700 -0.230 0.000 1.054 95 E HN 0.478 nan 8.360 nan 0.000 0.462 96 D N 0.913 121.373 120.400 0.099 0.000 2.304 96 D HA 0.144 4.784 4.640 -0.001 0.000 0.247 96 D C -0.718 175.718 176.300 0.227 0.000 1.089 96 D CA -0.339 53.807 54.000 0.244 0.000 0.910 96 D CB 1.110 42.079 40.800 0.281 0.000 1.199 96 D HN -0.025 nan 8.370 nan 0.000 0.426 97 L N 1.492 122.914 121.223 0.332 0.000 2.282 97 L HA 0.348 4.688 4.340 -0.001 0.000 0.288 97 L C -0.406 176.686 176.870 0.370 0.000 1.033 97 L CA -0.211 54.810 54.840 0.301 0.000 0.807 97 L CB 1.163 43.405 42.059 0.304 0.000 1.209 97 L HN 0.151 nan 8.230 nan 0.000 0.423 98 S N 5.008 120.828 115.700 0.200 0.000 2.601 98 S HA 0.790 5.259 4.470 -0.001 0.000 0.271 98 S C -0.721 174.019 174.600 0.234 0.000 1.305 98 S CA -0.172 58.065 58.200 0.063 0.000 1.022 98 S CB 0.603 63.785 63.200 -0.030 0.000 0.940 98 S HN 0.531 nan 8.310 nan 0.000 0.525 99 F N -0.921 119.115 119.950 0.144 0.000 2.719 99 F HA 0.592 5.118 4.527 -0.001 0.000 0.309 99 F C -1.139 174.740 175.800 0.132 0.000 1.138 99 F CA -1.208 56.869 58.000 0.129 0.000 0.943 99 F CB 1.020 40.103 39.000 0.139 0.000 1.304 99 F HN 0.361 nan 8.300 nan 0.000 0.445 100 Q N 1.372 121.403 119.800 0.385 0.000 2.306 100 Q HA 0.338 4.677 4.340 -0.001 0.000 0.265 100 Q C -0.953 175.226 176.000 0.298 0.000 1.022 100 Q CA -1.413 54.547 55.803 0.262 0.000 0.853 100 Q CB 2.483 31.311 28.738 0.150 0.000 1.327 100 Q HN 0.697 nan 8.270 nan 0.000 0.449 101 K N 0.335 120.878 120.400 0.238 0.000 2.504 101 K HA -0.035 4.284 4.320 -0.001 0.000 0.278 101 K C 0.623 177.277 176.600 0.090 0.000 1.025 101 K CA 1.506 57.887 56.287 0.156 0.000 1.093 101 K CB -0.263 32.303 32.500 0.110 0.000 0.873 101 K HN 0.836 nan 8.250 nan 0.000 0.483 102 G N 3.199 112.025 108.800 0.043 0.000 2.254 102 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.225 102 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.225 102 G C -0.393 174.518 174.900 0.019 0.000 1.003 102 G CA 0.045 45.156 45.100 0.019 0.000 0.622 102 G HN 0.723 nan 8.290 nan 0.000 0.507 103 D N 1.787 122.216 120.400 0.047 0.000 2.472 103 D HA 0.417 5.056 4.640 -0.001 0.000 0.237 103 D C 0.802 177.089 176.300 -0.022 0.000 1.141 103 D CA 0.702 54.724 54.000 0.036 0.000 0.875 103 D CB 0.526 41.381 40.800 0.092 0.000 1.192 103 D HN 0.544 nan 8.370 nan 0.000 0.450 104 Q N 1.333 121.125 119.800 -0.014 0.000 2.282 104 Q HA 0.638 4.977 4.340 -0.001 0.000 0.260 104 Q C -0.209 175.774 176.000 -0.028 0.000 0.964 104 Q CA -0.599 55.187 55.803 -0.028 0.000 0.880 104 Q CB 1.857 30.588 28.738 -0.013 0.000 1.286 104 Q HN 0.413 nan 8.270 nan 0.000 0.445 105 M N -0.394 119.182 119.600 -0.040 0.000 2.531 105 M HA 0.582 5.062 4.480 -0.001 0.000 0.286 105 M C -1.058 175.238 176.300 -0.008 0.000 1.232 105 M CA -1.289 53.995 55.300 -0.026 0.000 0.877 105 M CB 1.593 34.163 32.600 -0.049 0.000 1.726 105 M HN 0.145 nan 8.290 nan 0.000 0.463 106 V N 2.389 122.303 119.914 -0.001 0.000 2.407 106 V HA 0.291 4.410 4.120 -0.001 0.000 0.278 106 V C 0.112 176.208 176.094 0.004 0.000 1.037 106 V CA -0.784 61.514 62.300 -0.002 0.000 0.900 106 V CB 1.392 33.209 31.823 -0.010 0.000 0.983 106 V HN 0.671 nan 8.190 nan 0.000 0.459 107 V N 6.795 126.711 119.914 0.002 0.000 2.470 107 V HA 0.085 4.204 4.120 -0.001 0.000 0.276 107 V C 0.942 176.999 176.094 -0.062 0.000 1.040 107 V CA -0.037 62.258 62.300 -0.009 0.000 1.008 107 V CB 0.925 32.709 31.823 -0.064 0.000 0.990 107 V HN 0.672 nan 8.190 nan 0.000 0.477 108 L N 3.808 125.000 121.223 -0.052 0.000 2.202 108 L HA 0.305 4.644 4.340 -0.001 0.000 0.205 108 L C 0.929 177.742 176.870 -0.095 0.000 1.083 108 L CA 1.124 55.923 54.840 -0.067 0.000 0.790 108 L CB -0.311 41.713 42.059 -0.059 0.000 0.942 108 L HN 0.696 nan 8.230 nan 0.000 0.452 109 E N -0.591 119.543 120.200 -0.110 0.000 2.291 109 E HA 0.204 4.554 4.350 -0.001 0.000 0.276 109 E C -0.822 175.618 176.600 -0.266 0.000 0.896 109 E CA -0.207 56.111 56.400 -0.136 0.000 0.774 109 E CB 1.482 31.159 29.700 -0.040 0.000 1.227 109 E HN 0.076 nan 8.360 nan 0.000 0.413 110 E N 1.568 121.490 120.200 -0.463 0.000 2.069 110 E HA 0.099 4.448 4.350 -0.001 0.000 0.254 110 E C -0.478 175.942 176.600 -0.301 0.000 1.088 110 E CA -0.200 55.644 56.400 -0.926 0.000 1.017 110 E CB 0.256 29.366 29.700 -0.984 0.000 1.226 110 E HN 0.310 nan 8.360 nan 0.000 0.458 111 S N 1.004 116.727 115.700 0.040 0.000 2.979 111 S HA 0.488 4.957 4.470 -0.001 0.000 0.210 111 S C 0.878 175.684 174.600 0.343 0.000 1.364 111 S CA -0.252 58.069 58.200 0.203 0.000 1.208 111 S CB 0.558 63.881 63.200 0.204 0.000 1.167 111 S HN 0.630 nan 8.310 nan 0.000 0.519 112 G N 2.587 111.622 108.800 0.392 0.000 2.520 112 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.248 112 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.248 112 G C 0.401 175.464 174.900 0.271 0.000 1.161 112 G CA 0.159 45.452 45.100 0.321 0.000 0.946 112 G HN 0.429 nan 8.290 nan 0.000 0.565 113 E N -0.277 119.994 120.200 0.118 0.000 2.268 113 E HA 0.046 4.395 4.350 -0.001 0.000 0.195 113 E C 0.237 176.641 176.600 -0.327 0.000 0.995 113 E CA 1.088 57.404 56.400 -0.141 0.000 0.836 113 E CB 0.061 29.662 29.700 -0.166 0.000 0.763 113 E HN 0.393 nan 8.360 nan 0.000 0.491 114 W N -0.567 120.791 121.300 0.097 0.000 2.656 114 W HA 0.340 4.999 4.660 -0.002 0.000 0.327 114 W C -0.872 175.932 176.519 0.475 0.000 1.041 114 W CA -0.955 56.489 57.345 0.166 0.000 1.229 114 W CB 0.920 30.440 29.460 0.100 0.000 1.397 114 W HN -0.116 nan 8.180 nan 0.000 0.479 115 W N 2.594 124.131 121.300 0.394 0.000 2.689 115 W HA 0.502 5.162 4.660 -0.000 0.000 0.340 115 W C -0.127 176.518 176.519 0.210 0.000 1.060 115 W CA -2.222 55.270 57.345 0.245 0.000 1.218 115 W CB 1.162 30.688 29.460 0.109 0.000 1.410 115 W HN 0.011 nan 8.180 nan 0.000 0.528 116 K N 1.802 122.352 120.400 0.250 0.000 2.205 116 K HA 0.739 5.059 4.320 -0.001 0.000 0.279 116 K C -0.259 176.357 176.600 0.027 0.000 1.027 116 K CA -0.300 55.950 56.287 -0.062 0.000 0.932 116 K CB 1.386 33.762 32.500 -0.207 0.000 1.032 116 K HN 0.502 nan 8.250 nan 0.000 0.466 117 A N 2.896 125.718 122.820 0.003 0.000 2.587 117 A HA 0.542 4.861 4.320 -0.001 0.000 0.293 117 A C -1.294 176.295 177.584 0.008 0.000 1.087 117 A CA -0.780 51.276 52.037 0.031 0.000 0.692 117 A CB 1.673 20.721 19.000 0.080 0.000 1.291 117 A HN 0.689 nan 8.150 nan 0.000 0.407 118 R N 1.087 121.592 120.500 0.009 0.000 2.360 118 R HA 0.483 4.822 4.340 -0.001 0.000 0.318 118 R C -0.632 175.679 176.300 0.017 0.000 0.950 118 R CA -0.122 55.983 56.100 0.008 0.000 0.837 118 R CB 1.551 31.850 30.300 -0.003 0.000 1.165 118 R HN 0.773 nan 8.270 nan 0.000 0.458 119 S N 4.024 119.744 115.700 0.033 0.000 2.499 119 S HA 0.159 4.629 4.470 -0.001 0.000 0.275 119 S C 1.391 176.008 174.600 0.029 0.000 1.257 119 S CA -0.508 57.715 58.200 0.039 0.000 1.050 119 S CB 0.596 63.840 63.200 0.074 0.000 0.937 119 S HN 0.654 nan 8.310 nan 0.000 0.490 120 L N 4.426 125.661 121.223 0.020 0.000 2.492 120 L HA 0.128 4.467 4.340 -0.001 0.000 0.223 120 L C 2.366 179.251 176.870 0.025 0.000 1.132 120 L CA 0.777 55.627 54.840 0.017 0.000 0.850 120 L CB -0.467 41.597 42.059 0.009 0.000 0.966 120 L HN 0.796 nan 8.230 nan 0.000 0.454 121 A N -0.030 122.812 122.820 0.036 0.000 1.924 121 A HA -0.071 4.248 4.320 -0.001 0.000 0.211 121 A C 2.280 179.891 177.584 0.045 0.000 1.198 121 A CA 1.520 53.583 52.037 0.043 0.000 0.657 121 A CB -0.409 18.626 19.000 0.058 0.000 0.852 121 A HN 0.382 nan 8.150 nan 0.000 0.454 122 T N -5.326 109.260 114.554 0.054 0.000 3.001 122 T HA 0.258 4.608 4.350 -0.001 0.000 0.251 122 T C 0.868 175.593 174.700 0.041 0.000 1.040 122 T CA 0.599 62.730 62.100 0.051 0.000 0.985 122 T CB 0.031 68.939 68.868 0.065 0.000 1.011 122 T HN 0.483 nan 8.240 nan 0.000 0.509 123 R N 0.033 120.556 120.500 0.038 0.000 3.922 123 R HA -0.125 4.214 4.340 -0.001 0.000 0.447 123 R C -0.193 176.125 176.300 0.030 0.000 1.035 123 R CA 1.134 57.251 56.100 0.029 0.000 1.289 123 R CB -1.863 28.451 30.300 0.023 0.000 1.906 123 R HN 0.447 nan 8.270 nan 0.000 0.540 124 K N 1.066 121.491 120.400 0.041 0.000 2.102 124 K HA 0.345 4.664 4.320 -0.001 0.000 0.244 124 K C 0.123 176.746 176.600 0.039 0.000 1.021 124 K CA -0.254 56.058 56.287 0.041 0.000 0.913 124 K CB 0.611 33.145 32.500 0.056 0.000 1.062 124 K HN 0.063 nan 8.250 nan 0.000 0.485 125 E N -0.960 119.255 120.200 0.026 0.000 2.336 125 E HA 0.639 4.988 4.350 -0.001 0.000 0.267 125 E C -0.579 176.019 176.600 -0.003 0.000 0.906 125 E CA -0.955 55.447 56.400 0.004 0.000 0.781 125 E CB 2.197 31.881 29.700 -0.027 0.000 1.261 125 E HN 0.695 nan 8.360 nan 0.000 0.436 126 G N 0.187 108.962 108.800 -0.041 0.000 2.327 126 G HA2 0.143 4.102 3.960 -0.001 0.000 0.291 126 G HA3 0.143 4.102 3.960 -0.001 0.000 0.291 126 G C -2.002 172.843 174.900 -0.093 0.000 1.290 126 G CA -0.930 44.133 45.100 -0.063 0.000 0.857 126 G HN 0.307 nan 8.290 nan 0.000 0.520 127 Y N 0.002 120.386 120.300 0.139 0.000 2.335 127 Y HA 0.689 5.239 4.550 0.000 0.000 0.323 127 Y C 1.117 177.282 175.900 0.442 0.000 1.224 127 Y CA -0.058 58.193 58.100 0.252 0.000 1.241 127 Y CB 1.471 39.978 38.460 0.078 0.000 1.235 127 Y HN 0.625 nan 8.280 nan 0.000 0.492 128 I N -0.167 120.805 120.570 0.671 0.000 2.769 128 I HA 0.601 4.770 4.170 -0.001 0.000 0.298 128 I C -3.137 173.021 176.117 0.067 0.000 1.128 128 I CA -3.081 58.470 61.300 0.418 0.000 1.031 128 I CB 2.622 40.777 38.000 0.258 0.000 1.235 128 I HN 0.233 nan 8.210 nan 0.000 0.423 129 P HA 0.141 nan 4.420 nan 0.000 0.276 129 P C 0.754 177.739 177.300 -0.524 0.000 1.264 129 P CA -0.248 62.309 63.100 -0.906 0.000 0.769 129 P CB 1.213 32.280 31.700 -1.056 0.000 0.840 130 S N 2.815 118.104 115.700 -0.685 0.000 2.440 130 S HA -0.190 4.279 4.470 -0.001 0.000 0.238 130 S C 1.347 175.610 174.600 -0.561 0.000 1.010 130 S CA 1.061 58.686 58.200 -0.958 0.000 0.972 130 S CB -0.952 61.349 63.200 -1.499 0.000 0.774 130 S HN 0.513 nan 8.310 nan 0.000 0.501 131 N N -0.097 118.424 118.700 -0.300 0.000 2.461 131 N HA -0.049 4.691 4.740 -0.001 0.000 0.188 131 N C 0.603 176.143 175.510 0.051 0.000 1.134 131 N CA 0.299 53.276 53.050 -0.122 0.000 0.878 131 N CB -0.568 37.862 38.487 -0.096 0.000 0.972 131 N HN 0.498 nan 8.380 nan 0.000 0.456 132 Y N 0.777 121.014 120.300 -0.104 0.000 2.478 132 Y HA 0.215 4.765 4.550 -0.001 0.000 0.261 132 Y C 1.222 177.088 175.900 -0.058 0.000 1.127 132 Y CA -0.369 57.803 58.100 0.121 0.000 1.288 132 Y CB 0.530 39.156 38.460 0.277 0.000 1.084 132 Y HN 0.029 nan 8.280 nan 0.000 0.530 133 V N -2.250 117.621 119.914 -0.070 0.000 3.113 133 V HA 0.984 5.103 4.120 -0.001 0.000 0.316 133 V C -0.714 175.286 176.094 -0.156 0.000 1.125 133 V CA -1.279 60.919 62.300 -0.169 0.000 1.026 133 V CB 1.556 33.239 31.823 -0.234 0.000 1.080 133 V HN -0.093 nan 8.190 nan 0.000 0.444 134 A N 2.292 125.047 122.820 -0.108 0.000 2.343 134 A HA 0.750 5.070 4.320 -0.001 0.000 0.308 134 A C -0.180 177.408 177.584 0.006 0.000 1.092 134 A CA -0.887 51.118 52.037 -0.053 0.000 0.751 134 A CB 1.292 20.252 19.000 -0.067 0.000 1.203 134 A HN 1.047 nan 8.150 nan 0.000 0.452 135 R N 1.936 122.480 120.500 0.074 0.000 2.401 135 R HA 0.425 4.764 4.340 -0.001 0.000 0.299 135 R C -0.265 176.061 176.300 0.043 0.000 1.064 135 R CA 0.166 56.328 56.100 0.103 0.000 1.000 135 R CB 0.232 30.627 30.300 0.160 0.000 0.973 135 R HN 0.796 nan 8.270 nan 0.000 0.438 136 V N 0.272 120.201 119.914 0.025 0.000 3.113 136 V HA 0.583 4.702 4.120 -0.001 0.000 0.316 136 V C -0.714 175.383 176.094 0.005 0.000 1.125 136 V CA -1.011 61.294 62.300 0.008 0.000 1.026 136 V CB 1.983 33.804 31.823 -0.004 0.000 1.080 136 V HN 0.799 nan 8.190 nan 0.000 0.444 137 D N 0.000 120.400 120.400 0.000 0.000 6.856 137 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 137 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 137 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 137 D HN 0.000 nan 8.370 nan 0.000 0.683