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_B 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 0.000 176.098 176.117 -0.031 0.000 1.063 81 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 81 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 82 I N 1.522 122.081 120.570 -0.018 0.000 2.566 82 I HA 0.795 4.965 4.170 -0.001 0.000 0.303 82 I C 0.014 176.132 176.117 0.002 0.000 0.983 82 I CA -0.352 60.942 61.300 -0.011 0.000 1.235 82 I CB 1.712 39.702 38.000 -0.016 0.000 1.386 82 I HN -0.063 nan 8.210 nan 0.000 0.494 83 V N 3.878 123.792 119.914 0.000 0.000 3.074 83 V HA 0.823 4.943 4.120 -0.001 0.000 0.314 83 V C -0.739 175.323 176.094 -0.054 0.000 1.117 83 V CA -0.845 61.453 62.300 -0.003 0.000 1.014 83 V CB 1.387 33.234 31.823 0.040 0.000 1.057 83 V HN 0.934 nan 8.190 nan 0.000 0.438 84 V N 1.854 121.726 119.914 -0.069 0.000 2.588 84 V HA 0.889 5.009 4.120 -0.001 0.000 0.304 84 V C 0.498 176.513 176.094 -0.132 0.000 1.042 84 V CA 0.018 62.263 62.300 -0.092 0.000 0.877 84 V CB 1.250 33.035 31.823 -0.062 0.000 0.996 84 V HN 1.924 nan 8.190 nan 0.000 0.425 85 A N 6.033 128.759 122.820 -0.158 0.000 2.524 85 A HA 0.410 4.729 4.320 -0.001 0.000 0.250 85 A C 0.789 178.308 177.584 -0.107 0.000 1.078 85 A CA 0.112 52.071 52.037 -0.130 0.000 0.761 85 A CB 0.127 19.113 19.000 -0.024 0.000 1.012 85 A HN 1.082 nan 8.150 nan 0.000 0.500 86 L N 1.494 122.564 121.223 -0.254 0.000 2.249 86 L HA 0.111 4.450 4.340 -0.001 0.000 0.207 86 L C -0.148 176.287 176.870 -0.725 0.000 1.090 86 L CA 0.659 55.133 54.840 -0.610 0.000 0.802 86 L CB -0.340 41.113 42.059 -1.011 0.000 0.947 86 L HN 0.794 nan 8.230 nan 0.000 0.453 87 Y N -2.282 118.107 120.300 0.148 0.000 2.638 87 Y HA 0.409 4.958 4.550 -0.001 0.000 0.339 87 Y C -0.526 175.585 175.900 0.352 0.000 1.084 87 Y CA -1.979 56.207 58.100 0.143 0.000 1.068 87 Y CB 0.386 38.789 38.460 -0.094 0.000 1.294 87 Y HN -0.244 nan 8.280 nan 0.000 0.480 88 D N 0.501 121.146 120.400 0.410 0.000 2.345 88 D HA 0.162 4.802 4.640 -0.001 0.000 0.247 88 D C -1.379 175.073 176.300 0.253 0.000 1.108 88 D CA 0.353 54.510 54.000 0.262 0.000 0.894 88 D CB 0.914 41.806 40.800 0.153 0.000 1.203 88 D HN 0.503 nan 8.370 nan 0.000 0.430 89 Y N 0.883 120.976 120.300 -0.346 0.000 2.386 89 Y HA 0.278 4.828 4.550 -0.001 0.000 0.334 89 Y C -0.932 174.708 175.900 -0.432 0.000 1.002 89 Y CA -1.022 56.735 58.100 -0.571 0.000 1.068 89 Y CB 1.656 39.273 38.460 -1.407 0.000 1.203 89 Y HN 0.111 nan 8.280 nan 0.000 0.443 90 E N 4.356 124.073 120.200 -0.806 0.000 2.109 90 E HA 0.617 4.967 4.350 -0.001 0.000 0.278 90 E C -0.818 175.254 176.600 -0.881 0.000 0.954 90 E CA -0.475 55.564 56.400 -0.602 0.000 0.779 90 E CB 1.017 30.510 29.700 -0.344 0.000 1.093 90 E HN 0.738 nan 8.360 nan 0.000 0.401 91 A N 5.297 127.827 122.820 -0.483 0.000 2.561 91 A HA 0.074 4.394 4.320 -0.001 0.000 0.251 91 A C 1.208 178.685 177.584 -0.178 0.000 1.062 91 A CA 0.373 52.275 52.037 -0.224 0.000 0.761 91 A CB -0.510 18.493 19.000 0.005 0.000 0.986 91 A HN 0.850 nan 8.150 nan 0.000 0.510 92 I N -0.029 120.483 120.570 -0.096 0.000 3.783 92 I HA 0.209 4.378 4.170 -0.001 0.000 0.310 92 I C 0.782 176.930 176.117 0.052 0.000 1.274 92 I CA 0.331 61.612 61.300 -0.031 0.000 1.294 92 I CB -0.140 37.867 38.000 0.011 0.000 1.051 92 I HN 0.774 nan 8.210 nan 0.000 0.435 93 H N 0.818 119.843 119.070 -0.075 0.000 2.949 93 H HA 0.309 4.864 4.556 -0.000 0.000 0.310 93 H C 0.454 175.744 175.328 -0.064 0.000 1.405 93 H CA -0.189 55.781 56.048 -0.131 0.000 1.253 93 H CB 1.266 30.866 29.762 -0.270 0.000 1.932 93 H HN 0.201 nan 8.280 nan 0.000 0.602 94 H N -0.423 118.259 119.070 -0.647 0.000 2.465 94 H HA 0.117 4.673 4.556 -0.000 0.000 0.289 94 H C 0.635 175.886 175.328 -0.129 0.000 1.022 94 H CA 0.343 56.187 56.048 -0.339 0.000 1.340 94 H CB 0.355 29.903 29.762 -0.356 0.000 1.437 94 H HN 0.556 nan 8.280 nan 0.000 0.539 95 E N 1.480 121.561 120.200 -0.199 0.000 2.435 95 E HA -0.031 4.318 4.350 -0.001 0.000 0.195 95 E C -0.174 176.604 176.600 0.297 0.000 1.029 95 E CA 0.290 56.800 56.400 0.183 0.000 0.865 95 E CB 0.262 30.118 29.700 0.260 0.000 0.833 95 E HN 0.637 nan 8.360 nan 0.000 0.510 96 D N -0.144 120.409 120.400 0.254 0.000 2.268 96 D HA 0.204 4.844 4.640 -0.001 0.000 0.249 96 D C -0.208 176.273 176.300 0.302 0.000 1.008 96 D CA -0.552 53.647 54.000 0.331 0.000 0.939 96 D CB 1.118 42.131 40.800 0.355 0.000 1.170 96 D HN -0.116 nan 8.370 nan 0.000 0.468 97 L N 0.408 121.850 121.223 0.365 0.000 2.399 97 L HA 0.325 4.665 4.340 -0.001 0.000 0.266 97 L C 0.297 177.412 176.870 0.407 0.000 1.114 97 L CA -0.542 54.508 54.840 0.349 0.000 0.804 97 L CB 1.487 43.760 42.059 0.357 0.000 1.146 97 L HN 0.366 nan 8.230 nan 0.000 0.451 98 S N 2.146 118.005 115.700 0.265 0.000 2.489 98 S HA 0.728 5.197 4.470 -0.001 0.000 0.291 98 S C -0.868 173.888 174.600 0.260 0.000 1.151 98 S CA -0.450 57.826 58.200 0.126 0.000 1.082 98 S CB 0.762 63.987 63.200 0.041 0.000 1.019 98 S HN 0.382 nan 8.310 nan 0.000 0.492 99 F N 0.452 120.511 119.950 0.183 0.000 2.711 99 F HA 0.684 5.210 4.527 -0.001 0.000 0.313 99 F C -0.852 175.039 175.800 0.151 0.000 1.141 99 F CA -1.240 56.846 58.000 0.144 0.000 0.941 99 F CB 0.989 40.068 39.000 0.133 0.000 1.349 99 F HN 0.330 nan 8.300 nan 0.000 0.464 100 Q N 0.902 120.945 119.800 0.404 0.000 2.399 100 Q HA 0.389 4.729 4.340 -0.001 0.000 0.276 100 Q C -1.273 174.913 176.000 0.310 0.000 1.098 100 Q CA -1.547 54.420 55.803 0.274 0.000 0.827 100 Q CB 2.841 31.676 28.738 0.163 0.000 1.386 100 Q HN 0.680 nan 8.270 nan 0.000 0.443 101 K N -0.220 120.320 120.400 0.234 0.000 2.489 101 K HA 0.220 4.539 4.320 -0.001 0.000 0.278 101 K C 0.614 177.269 176.600 0.092 0.000 1.000 101 K CA 0.752 57.131 56.287 0.154 0.000 1.012 101 K CB 0.021 32.582 32.500 0.101 0.000 0.903 101 K HN 0.869 nan 8.250 nan 0.000 0.485 102 G N 1.790 110.617 108.800 0.044 0.000 2.234 102 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.235 102 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.235 102 G C -0.468 174.444 174.900 0.019 0.000 0.997 102 G CA 0.100 45.211 45.100 0.019 0.000 0.623 102 G HN 0.730 nan 8.290 nan 0.000 0.514 103 D N 1.618 122.046 120.400 0.046 0.000 2.443 103 D HA 0.462 5.102 4.640 -0.001 0.000 0.239 103 D C 0.815 177.097 176.300 -0.030 0.000 1.136 103 D CA 0.604 54.622 54.000 0.031 0.000 0.879 103 D CB 0.578 41.429 40.800 0.086 0.000 1.195 103 D HN 0.562 nan 8.370 nan 0.000 0.443 104 Q N 1.222 121.008 119.800 -0.023 0.000 2.274 104 Q HA 0.664 5.004 4.340 -0.001 0.000 0.260 104 Q C -0.186 175.787 176.000 -0.044 0.000 0.974 104 Q CA -0.653 55.126 55.803 -0.040 0.000 0.876 104 Q CB 2.086 30.811 28.738 -0.021 0.000 1.297 104 Q HN 0.419 nan 8.270 nan 0.000 0.446 105 M N -0.885 118.680 119.600 -0.060 0.000 2.531 105 M HA 0.620 5.099 4.480 -0.001 0.000 0.286 105 M C -1.164 175.118 176.300 -0.030 0.000 1.232 105 M CA -1.302 53.969 55.300 -0.048 0.000 0.877 105 M CB 1.512 34.063 32.600 -0.082 0.000 1.726 105 M HN 0.196 nan 8.290 nan 0.000 0.463 106 V N 2.154 122.056 119.914 -0.021 0.000 2.465 106 V HA 0.328 4.448 4.120 -0.001 0.000 0.279 106 V C 0.036 176.120 176.094 -0.016 0.000 1.045 106 V CA -0.765 61.524 62.300 -0.020 0.000 0.938 106 V CB 1.451 33.261 31.823 -0.022 0.000 0.986 106 V HN 0.667 nan 8.190 nan 0.000 0.467 107 V N 6.592 126.493 119.914 -0.021 0.000 2.408 107 V HA 0.126 4.245 4.120 -0.001 0.000 0.267 107 V C 0.888 176.935 176.094 -0.078 0.000 1.047 107 V CA -0.120 62.162 62.300 -0.031 0.000 0.937 107 V CB 0.994 32.769 31.823 -0.081 0.000 0.999 107 V HN 0.673 nan 8.190 nan 0.000 0.472 108 L N 3.896 125.078 121.223 -0.067 0.000 2.127 108 L HA 0.259 4.599 4.340 -0.001 0.000 0.203 108 L C 0.993 177.805 176.870 -0.097 0.000 1.080 108 L CA 1.220 56.015 54.840 -0.075 0.000 0.768 108 L CB -0.367 41.651 42.059 -0.069 0.000 0.924 108 L HN 0.660 nan 8.230 nan 0.000 0.444 109 E N -0.631 119.505 120.200 -0.108 0.000 2.278 109 E HA 0.208 4.557 4.350 -0.001 0.000 0.272 109 E C -0.674 175.776 176.600 -0.250 0.000 0.890 109 E CA -0.189 56.138 56.400 -0.122 0.000 0.770 109 E CB 1.408 31.099 29.700 -0.015 0.000 1.212 109 E HN 0.104 nan 8.360 nan 0.000 0.415 110 E N 1.437 121.375 120.200 -0.437 0.000 2.280 110 E HA 0.157 4.506 4.350 -0.001 0.000 0.279 110 E C -0.748 175.676 176.600 -0.293 0.000 1.325 110 E CA -0.146 55.718 56.400 -0.892 0.000 1.486 110 E CB 0.530 29.642 29.700 -0.979 0.000 1.466 110 E HN 0.135 nan 8.360 nan 0.000 0.473 111 S N 1.594 117.311 115.700 0.029 0.000 3.170 111 S HA 0.420 4.890 4.470 -0.001 0.000 0.257 111 S C 0.673 175.468 174.600 0.325 0.000 1.284 111 S CA 0.079 58.387 58.200 0.180 0.000 0.973 111 S CB 0.746 64.053 63.200 0.178 0.000 1.330 111 S HN 0.744 nan 8.310 nan 0.000 0.493 112 G N 3.506 112.495 108.800 0.315 0.000 2.496 112 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.243 112 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.243 112 G C 0.328 175.415 174.900 0.312 0.000 1.176 112 G CA 0.043 45.316 45.100 0.290 0.000 0.940 112 G HN 0.541 nan 8.290 nan 0.000 0.573 113 E N -0.418 119.870 120.200 0.147 0.000 2.371 113 E HA 0.168 4.518 4.350 -0.001 0.000 0.194 113 E C 0.109 176.483 176.600 -0.376 0.000 1.012 113 E CA 0.579 56.889 56.400 -0.151 0.000 0.860 113 E CB 0.235 29.814 29.700 -0.201 0.000 0.811 113 E HN 0.399 nan 8.360 nan 0.000 0.502 114 W N 0.260 121.609 121.300 0.083 0.000 2.532 114 W HA 0.333 4.993 4.660 0.000 0.000 0.321 114 W C -0.860 175.960 176.519 0.502 0.000 1.037 114 W CA -0.871 56.561 57.345 0.146 0.000 1.220 114 W CB 0.925 30.431 29.460 0.077 0.000 1.361 114 W HN -0.085 nan 8.180 nan 0.000 0.468 115 W N 3.011 124.531 121.300 0.366 0.000 2.666 115 W HA 0.459 5.118 4.660 -0.001 0.000 0.334 115 W C -0.110 176.500 176.519 0.151 0.000 1.051 115 W CA -2.407 55.078 57.345 0.233 0.000 1.224 115 W CB 1.154 30.662 29.460 0.078 0.000 1.405 115 W HN 0.105 nan 8.180 nan 0.000 0.513 116 K N 1.903 122.396 120.400 0.156 0.000 2.205 116 K HA 0.669 4.989 4.320 -0.001 0.000 0.279 116 K C -0.345 176.222 176.600 -0.055 0.000 1.027 116 K CA 0.027 56.170 56.287 -0.239 0.000 0.932 116 K CB 0.711 32.974 32.500 -0.395 0.000 1.032 116 K HN 0.573 nan 8.250 nan 0.000 0.466 117 A N 3.756 126.542 122.820 -0.057 0.000 2.593 117 A HA 0.596 4.916 4.320 -0.001 0.000 0.290 117 A C -1.544 176.029 177.584 -0.017 0.000 1.126 117 A CA -0.867 51.163 52.037 -0.011 0.000 0.695 117 A CB 1.575 20.593 19.000 0.031 0.000 1.290 117 A HN 0.765 nan 8.150 nan 0.000 0.414 118 R N 0.657 121.150 120.500 -0.011 0.000 2.502 118 R HA 0.516 4.856 4.340 -0.001 0.000 0.300 118 R C -0.557 175.746 176.300 0.004 0.000 0.984 118 R CA -0.091 56.008 56.100 -0.001 0.000 0.882 118 R CB 1.661 31.956 30.300 -0.008 0.000 1.180 118 R HN 0.927 nan 8.270 nan 0.000 0.444 119 S N 4.299 120.012 115.700 0.022 0.000 2.516 119 S HA 0.075 4.545 4.470 -0.001 0.000 0.282 119 S C 1.374 175.985 174.600 0.018 0.000 1.286 119 S CA -0.396 57.820 58.200 0.026 0.000 1.066 119 S CB 0.495 63.730 63.200 0.059 0.000 0.884 119 S HN 0.701 nan 8.310 nan 0.000 0.491 120 L N 4.439 125.667 121.223 0.009 0.000 2.291 120 L HA 0.018 4.358 4.340 -0.001 0.000 0.214 120 L C 2.591 179.469 176.870 0.014 0.000 1.120 120 L CA 1.104 55.949 54.840 0.007 0.000 0.799 120 L CB -0.649 41.410 42.059 0.001 0.000 0.925 120 L HN 0.859 nan 8.230 nan 0.000 0.446 121 A N -0.078 122.756 122.820 0.023 0.000 1.878 121 A HA -0.113 4.206 4.320 -0.001 0.000 0.213 121 A C 2.310 179.911 177.584 0.029 0.000 1.192 121 A CA 1.723 53.777 52.037 0.027 0.000 0.619 121 A CB -0.532 18.489 19.000 0.036 0.000 0.837 121 A HN 0.412 nan 8.150 nan 0.000 0.446 122 T N -5.462 109.113 114.554 0.036 0.000 3.022 122 T HA 0.259 4.609 4.350 -0.001 0.000 0.250 122 T C 0.938 175.656 174.700 0.030 0.000 1.060 122 T CA 0.589 62.710 62.100 0.035 0.000 1.013 122 T CB 0.053 68.949 68.868 0.046 0.000 0.982 122 T HN 0.519 nan 8.240 nan 0.000 0.508 123 R N -0.444 120.073 120.500 0.027 0.000 3.785 123 R HA -0.125 4.215 4.340 -0.001 0.000 0.476 123 R C 0.178 176.492 176.300 0.024 0.000 0.905 123 R CA 1.103 57.215 56.100 0.020 0.000 1.412 123 R CB -1.882 28.427 30.300 0.016 0.000 2.077 123 R HN 0.434 nan 8.270 nan 0.000 0.504 124 K N 2.143 122.564 120.400 0.036 0.000 2.469 124 K HA 0.000 4.320 4.320 -0.001 0.000 0.274 124 K C -0.066 176.559 176.600 0.041 0.000 0.983 124 K CA 0.898 57.211 56.287 0.044 0.000 0.974 124 K CB 0.417 32.954 32.500 0.063 0.000 0.913 124 K HN 0.091 nan 8.250 nan 0.000 0.493 125 E N 0.679 120.900 120.200 0.035 0.000 2.244 125 E HA 0.644 4.993 4.350 -0.001 0.000 0.266 125 E C -0.277 176.338 176.600 0.025 0.000 0.914 125 E CA -1.083 55.325 56.400 0.014 0.000 0.794 125 E CB 2.012 31.705 29.700 -0.012 0.000 1.210 125 E HN 0.748 nan 8.360 nan 0.000 0.414 126 G N 0.458 109.247 108.800 -0.019 0.000 2.315 126 G HA2 0.181 4.141 3.960 -0.001 0.000 0.294 126 G HA3 0.181 4.141 3.960 -0.001 0.000 0.294 126 G C -2.016 172.843 174.900 -0.068 0.000 1.300 126 G CA -0.932 44.170 45.100 0.003 0.000 0.843 126 G HN 0.318 nan 8.290 nan 0.000 0.527 127 Y N -0.068 120.353 120.300 0.202 0.000 2.320 127 Y HA 0.687 5.237 4.550 -0.001 0.000 0.324 127 Y C 1.096 177.228 175.900 0.387 0.000 1.190 127 Y CA -0.201 58.069 58.100 0.282 0.000 1.215 127 Y CB 1.588 40.183 38.460 0.225 0.000 1.221 127 Y HN 0.629 nan 8.280 nan 0.000 0.486 128 I N 0.230 121.117 120.570 0.528 0.000 2.769 128 I HA 0.623 4.793 4.170 -0.001 0.000 0.298 128 I C -3.125 172.948 176.117 -0.073 0.000 1.128 128 I CA -3.106 58.361 61.300 0.279 0.000 1.031 128 I CB 2.619 40.697 38.000 0.130 0.000 1.235 128 I HN 0.243 nan 8.210 nan 0.000 0.423 129 P HA 0.124 nan 4.420 nan 0.000 0.276 129 P C 0.781 177.684 177.300 -0.661 0.000 1.253 129 P CA -0.226 62.239 63.100 -1.057 0.000 0.766 129 P CB 1.206 32.213 31.700 -1.155 0.000 0.845 130 S N 2.955 118.134 115.700 -0.868 0.000 2.440 130 S HA -0.192 4.278 4.470 -0.001 0.000 0.238 130 S C 1.365 175.581 174.600 -0.641 0.000 1.010 130 S CA 1.150 58.661 58.200 -1.147 0.000 0.972 130 S CB -0.972 61.174 63.200 -1.756 0.000 0.774 130 S HN 0.506 nan 8.310 nan 0.000 0.501 131 N N -0.039 118.444 118.700 -0.362 0.000 2.467 131 N HA -0.054 4.686 4.740 -0.001 0.000 0.184 131 N C 0.784 176.323 175.510 0.048 0.000 1.106 131 N CA 0.414 53.378 53.050 -0.143 0.000 0.892 131 N CB -0.687 37.736 38.487 -0.107 0.000 0.969 131 N HN 0.504 nan 8.380 nan 0.000 0.454 132 Y N 0.962 121.198 120.300 -0.106 0.000 2.500 132 Y HA 0.196 4.747 4.550 0.000 0.000 0.270 132 Y C 1.185 177.045 175.900 -0.067 0.000 1.134 132 Y CA -0.307 57.864 58.100 0.118 0.000 1.293 132 Y CB 0.432 39.038 38.460 0.243 0.000 1.063 132 Y HN 0.016 nan 8.280 nan 0.000 0.534 133 V N -2.321 117.557 119.914 -0.059 0.000 2.960 133 V HA 0.984 5.104 4.120 -0.001 0.000 0.315 133 V C -0.595 175.424 176.094 -0.125 0.000 1.087 133 V CA -1.320 60.893 62.300 -0.146 0.000 0.982 133 V CB 1.513 33.218 31.823 -0.197 0.000 1.039 133 V HN -0.085 nan 8.190 nan 0.000 0.437 134 A N 2.665 125.431 122.820 -0.090 0.000 2.371 134 A HA 0.811 5.130 4.320 -0.001 0.000 0.311 134 A C -0.152 177.433 177.584 0.003 0.000 1.068 134 A CA -1.033 50.979 52.037 -0.042 0.000 0.744 134 A CB 1.331 20.293 19.000 -0.064 0.000 1.239 134 A HN 0.932 nan 8.150 nan 0.000 0.435 135 R N 0.915 121.444 120.500 0.050 0.000 2.543 135 R HA 0.359 4.698 4.340 -0.001 0.000 0.277 135 R C -0.442 175.868 176.300 0.017 0.000 1.074 135 R CA -0.388 55.745 56.100 0.056 0.000 1.076 135 R CB 0.781 31.126 30.300 0.076 0.000 0.993 135 R HN 0.457 nan 8.270 nan 0.000 0.459 136 V N 3.139 123.057 119.914 0.007 0.000 2.572 136 V HA 0.006 4.126 4.120 -0.001 0.000 0.291 136 V C 0.332 176.425 176.094 -0.001 0.000 1.039 136 V CA 0.466 62.764 62.300 -0.004 0.000 1.055 136 V CB 1.016 32.834 31.823 -0.008 0.000 0.969 136 V HN 0.755 nan 8.190 nan 0.000 0.482 137 D N 0.000 120.398 120.400 -0.003 0.000 6.856 137 D HA 0.000 4.640 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 40.801 40.800 0.001 0.000 0.688 137 D HN 0.000 nan 8.370 nan 0.000 0.683