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_E 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 0.000 176.072 176.117 -0.076 0.000 1.063 81 I CA 0.000 61.247 61.300 -0.089 0.000 1.566 81 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 82 I N 4.610 125.148 120.570 -0.052 0.000 2.499 82 I HA 0.745 4.909 4.170 -0.010 0.000 0.296 82 I C -0.413 175.688 176.117 -0.026 0.000 0.992 82 I CA -0.129 61.146 61.300 -0.042 0.000 1.297 82 I CB 1.659 39.635 38.000 -0.039 0.000 1.410 82 I HN 0.389 nan 8.210 nan 0.000 0.507 83 V N 4.344 124.243 119.914 -0.024 0.000 3.001 83 V HA 0.786 4.900 4.120 -0.010 0.000 0.314 83 V C -0.754 175.299 176.094 -0.068 0.000 1.099 83 V CA -0.861 61.432 62.300 -0.012 0.000 0.989 83 V CB 1.425 33.281 31.823 0.055 0.000 1.040 83 V HN 0.865 nan 8.190 nan 0.000 0.434 84 V N 2.227 122.095 119.914 -0.077 0.000 2.540 84 V HA 0.882 4.996 4.120 -0.010 0.000 0.302 84 V C 0.551 176.559 176.094 -0.142 0.000 1.035 84 V CA 0.046 62.285 62.300 -0.101 0.000 0.873 84 V CB 1.341 33.123 31.823 -0.068 0.000 0.992 84 V HN 1.799 nan 8.190 nan 0.000 0.428 85 A N 6.122 128.842 122.820 -0.167 0.000 2.488 85 A HA 0.459 4.773 4.320 -0.010 0.000 0.249 85 A C 0.731 178.252 177.584 -0.105 0.000 1.083 85 A CA -0.029 51.931 52.037 -0.129 0.000 0.768 85 A CB 0.263 19.265 19.000 0.004 0.000 1.017 85 A HN 1.033 nan 8.150 nan 0.000 0.496 86 L N 1.312 122.382 121.223 -0.255 0.000 2.249 86 L HA 0.127 4.461 4.340 -0.010 0.000 0.207 86 L C -0.198 176.267 176.870 -0.674 0.000 1.090 86 L CA 0.634 55.114 54.840 -0.601 0.000 0.802 86 L CB -0.283 41.149 42.059 -1.046 0.000 0.947 86 L HN 0.783 nan 8.230 nan 0.000 0.453 87 Y N -1.999 118.410 120.300 0.182 0.000 2.634 87 Y HA 0.398 4.944 4.550 -0.007 0.000 0.340 87 Y C -0.385 175.703 175.900 0.314 0.000 1.058 87 Y CA -1.997 56.206 58.100 0.172 0.000 1.081 87 Y CB 0.395 38.861 38.460 0.010 0.000 1.295 87 Y HN -0.222 nan 8.280 nan 0.000 0.487 88 D N 0.411 121.025 120.400 0.357 0.000 2.341 88 D HA 0.151 4.785 4.640 -0.010 0.000 0.245 88 D C -1.331 175.029 176.300 0.101 0.000 1.106 88 D CA 0.433 54.527 54.000 0.157 0.000 0.905 88 D CB 0.968 41.818 40.800 0.083 0.000 1.202 88 D HN 0.507 nan 8.370 nan 0.000 0.426 89 Y N 0.641 120.626 120.300 -0.525 0.000 2.433 89 Y HA 0.309 4.851 4.550 -0.013 0.000 0.337 89 Y C -1.140 174.443 175.900 -0.529 0.000 1.026 89 Y CA -0.972 56.707 58.100 -0.702 0.000 1.037 89 Y CB 1.785 39.361 38.460 -1.472 0.000 1.245 89 Y HN 0.134 nan 8.280 nan 0.000 0.443 90 E N 3.916 123.481 120.200 -1.057 0.000 2.165 90 E HA 0.692 5.036 4.350 -0.010 0.000 0.266 90 E C -1.078 174.952 176.600 -0.951 0.000 0.889 90 E CA -0.634 55.322 56.400 -0.739 0.000 0.756 90 E CB 1.387 30.843 29.700 -0.407 0.000 1.131 90 E HN 0.765 nan 8.360 nan 0.000 0.411 91 A N 5.139 127.624 122.820 -0.558 0.000 2.545 91 A HA 0.159 4.473 4.320 -0.010 0.000 0.253 91 A C 1.121 178.570 177.584 -0.225 0.000 1.074 91 A CA 0.312 52.169 52.037 -0.299 0.000 0.760 91 A CB -0.493 18.475 19.000 -0.053 0.000 1.005 91 A HN 0.819 nan 8.150 nan 0.000 0.506 92 I N 0.245 120.677 120.570 -0.230 0.000 2.810 92 I HA 0.135 4.299 4.170 -0.010 0.000 0.262 92 I C 1.192 177.288 176.117 -0.036 0.000 1.131 92 I CA 0.049 61.246 61.300 -0.171 0.000 1.453 92 I CB -0.556 37.322 38.000 -0.205 0.000 1.161 92 I HN 0.743 nan 8.210 nan 0.000 0.444 93 H N 0.622 119.771 119.070 0.131 0.000 2.127 93 H HA 0.181 4.731 4.556 -0.011 0.000 0.273 93 H C 0.814 176.258 175.328 0.193 0.000 1.686 93 H CA 0.571 56.712 56.048 0.155 0.000 1.464 93 H CB 0.101 29.945 29.762 0.137 0.000 1.739 93 H HN 0.381 nan 8.280 nan 0.000 0.687 94 H N -2.556 116.663 119.070 0.248 0.000 3.058 94 H HA 0.306 4.857 4.556 -0.008 0.000 0.258 94 H C 0.832 176.268 175.328 0.180 0.000 1.015 94 H CA -0.108 56.035 56.048 0.158 0.000 1.210 94 H CB 0.483 30.309 29.762 0.107 0.000 1.481 94 H HN 0.504 nan 8.280 nan 0.000 0.492 95 E N 1.174 121.213 120.200 -0.268 0.000 2.415 95 E HA 0.003 4.347 4.350 -0.010 0.000 0.197 95 E C -0.207 176.512 176.600 0.199 0.000 1.007 95 E CA 0.221 56.563 56.400 -0.097 0.000 0.890 95 E CB 0.367 29.984 29.700 -0.138 0.000 0.891 95 E HN 0.612 nan 8.360 nan 0.000 0.496 96 D N 1.540 122.126 120.400 0.310 0.000 2.255 96 D HA 0.171 4.805 4.640 -0.010 0.000 0.249 96 D C 0.187 176.634 176.300 0.244 0.000 1.078 96 D CA -0.551 53.672 54.000 0.372 0.000 0.896 96 D CB 1.097 42.238 40.800 0.569 0.000 1.194 96 D HN 0.048 nan 8.370 nan 0.000 0.429 97 L N -1.013 120.345 121.223 0.225 0.000 2.325 97 L HA 0.632 4.966 4.340 -0.010 0.000 0.279 97 L C -0.459 176.565 176.870 0.257 0.000 1.054 97 L CA -0.801 54.154 54.840 0.193 0.000 0.804 97 L CB 1.547 43.697 42.059 0.151 0.000 1.200 97 L HN 0.164 nan 8.230 nan 0.000 0.436 98 S N 2.993 118.772 115.700 0.132 0.000 2.565 98 S HA 0.706 5.170 4.470 -0.010 0.000 0.274 98 S C -0.536 174.142 174.600 0.130 0.000 1.309 98 S CA -0.379 57.827 58.200 0.010 0.000 1.043 98 S CB 0.727 63.878 63.200 -0.081 0.000 0.939 98 S HN 0.583 nan 8.310 nan 0.000 0.504 99 F N -0.675 119.325 119.950 0.083 0.000 2.645 99 F HA 0.614 5.138 4.527 -0.005 0.000 0.310 99 F C -0.714 175.132 175.800 0.076 0.000 1.102 99 F CA -1.253 56.785 58.000 0.063 0.000 0.952 99 F CB 0.929 39.958 39.000 0.048 0.000 1.326 99 F HN 0.252 nan 8.300 nan 0.000 0.456 100 Q N 1.596 121.565 119.800 0.281 0.000 2.193 100 Q HA 0.295 4.629 4.340 -0.010 0.000 0.246 100 Q C -0.838 175.337 176.000 0.292 0.000 0.959 100 Q CA -1.050 54.867 55.803 0.190 0.000 0.904 100 Q CB 2.052 30.859 28.738 0.115 0.000 1.238 100 Q HN 0.854 nan 8.270 nan 0.000 0.469 101 K N -1.028 119.496 120.400 0.207 0.000 2.412 101 K HA 0.353 4.667 4.320 -0.010 0.000 0.281 101 K C 0.612 177.269 176.600 0.095 0.000 1.027 101 K CA 0.555 56.940 56.287 0.164 0.000 0.989 101 K CB 0.229 32.797 32.500 0.113 0.000 0.935 101 K HN 0.768 nan 8.250 nan 0.000 0.475 102 G N 2.080 110.912 108.800 0.052 0.000 2.259 102 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.217 102 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.217 102 G C -0.556 174.353 174.900 0.015 0.000 1.001 102 G CA 0.012 45.125 45.100 0.021 0.000 0.627 102 G HN 0.728 nan 8.290 nan 0.000 0.501 103 D N 1.888 122.314 120.400 0.044 0.000 2.455 103 D HA 0.428 5.062 4.640 -0.010 0.000 0.241 103 D C 0.801 177.069 176.300 -0.053 0.000 1.138 103 D CA 0.672 54.683 54.000 0.019 0.000 0.877 103 D CB 0.566 41.413 40.800 0.079 0.000 1.187 103 D HN 0.556 nan 8.370 nan 0.000 0.451 104 Q N 1.370 121.142 119.800 -0.047 0.000 2.245 104 Q HA 0.655 4.989 4.340 -0.010 0.000 0.256 104 Q C -0.158 175.795 176.000 -0.078 0.000 0.942 104 Q CA -0.584 55.179 55.803 -0.066 0.000 0.896 104 Q CB 1.841 30.554 28.738 -0.041 0.000 1.272 104 Q HN 0.430 nan 8.270 nan 0.000 0.442 105 M N -0.900 118.641 119.600 -0.099 0.000 2.470 105 M HA 0.547 5.021 4.480 -0.010 0.000 0.285 105 M C -1.179 175.078 176.300 -0.072 0.000 1.213 105 M CA -1.266 53.977 55.300 -0.094 0.000 0.901 105 M CB 1.458 33.970 32.600 -0.147 0.000 1.718 105 M HN 0.159 nan 8.290 nan 0.000 0.469 106 V N 2.312 122.190 119.914 -0.059 0.000 2.461 106 V HA 0.264 4.378 4.120 -0.010 0.000 0.275 106 V C 0.205 176.264 176.094 -0.058 0.000 1.047 106 V CA -0.758 61.509 62.300 -0.056 0.000 0.955 106 V CB 1.223 33.016 31.823 -0.051 0.000 0.988 106 V HN 0.675 nan 8.190 nan 0.000 0.471 107 V N 6.827 126.701 119.914 -0.066 0.000 2.405 107 V HA 0.081 4.195 4.120 -0.010 0.000 0.264 107 V C 1.019 177.046 176.094 -0.112 0.000 1.048 107 V CA -0.070 62.181 62.300 -0.082 0.000 0.966 107 V CB 0.758 32.480 31.823 -0.168 0.000 1.015 107 V HN 0.685 nan 8.190 nan 0.000 0.477 108 L N 4.021 125.190 121.223 -0.091 0.000 2.068 108 L HA 0.187 4.521 4.340 -0.010 0.000 0.204 108 L C 1.052 177.865 176.870 -0.096 0.000 1.076 108 L CA 1.359 56.145 54.840 -0.090 0.000 0.753 108 L CB -0.348 41.657 42.059 -0.090 0.000 0.910 108 L HN 0.654 nan 8.230 nan 0.000 0.439 109 E N -0.701 119.447 120.200 -0.086 0.000 2.263 109 E HA 0.201 4.545 4.350 -0.010 0.000 0.268 109 E C -0.552 175.977 176.600 -0.117 0.000 0.884 109 E CA -0.184 56.173 56.400 -0.071 0.000 0.766 109 E CB 1.329 31.043 29.700 0.024 0.000 1.196 109 E HN 0.117 nan 8.360 nan 0.000 0.416 110 E N 1.298 121.332 120.200 -0.277 0.000 2.354 110 E HA 0.029 4.373 4.350 -0.010 0.000 0.260 110 E C -0.318 176.270 176.600 -0.019 0.000 1.405 110 E CA -0.164 55.909 56.400 -0.547 0.000 1.728 110 E CB 0.038 29.287 29.700 -0.752 0.000 1.471 110 E HN 0.335 nan 8.360 nan 0.000 0.441 111 S N 0.336 116.144 115.700 0.179 0.000 3.944 111 S HA 0.261 4.725 4.470 -0.010 0.000 0.215 111 S C 1.096 175.884 174.600 0.313 0.000 1.220 111 S CA -0.100 58.240 58.200 0.232 0.000 0.950 111 S CB -0.257 63.093 63.200 0.250 0.000 1.615 111 S HN 0.541 nan 8.310 nan 0.000 0.466 112 G N 2.918 111.891 108.800 0.288 0.000 2.559 112 G HA2 -0.359 3.595 3.960 -0.010 0.000 0.282 112 G HA3 -0.359 3.595 3.960 -0.010 0.000 0.282 112 G C 0.528 175.645 174.900 0.362 0.000 1.177 112 G CA 0.365 45.634 45.100 0.281 0.000 0.960 112 G HN 0.554 nan 8.290 nan 0.000 0.540 113 E N -0.786 119.599 120.200 0.308 0.000 2.318 113 E HA 0.149 4.493 4.350 -0.010 0.000 0.193 113 E C -0.133 176.677 176.600 0.350 0.000 0.998 113 E CA 0.018 56.592 56.400 0.290 0.000 0.859 113 E CB 0.174 30.055 29.700 0.303 0.000 0.812 113 E HN 0.356 nan 8.360 nan 0.000 0.492 114 W N 0.616 121.980 121.300 0.107 0.000 2.393 114 W HA 0.271 4.928 4.660 -0.005 0.000 0.315 114 W C -1.036 175.734 176.519 0.417 0.000 1.009 114 W CA -1.088 56.342 57.345 0.142 0.000 1.313 114 W CB 0.401 29.925 29.460 0.107 0.000 1.269 114 W HN -0.021 nan 8.180 nan 0.000 0.420 115 W N 3.030 124.422 121.300 0.155 0.000 2.251 115 W HA 0.385 5.035 4.660 -0.017 0.000 0.329 115 W C 0.434 176.990 176.519 0.062 0.000 1.234 115 W CA -1.889 55.516 57.345 0.100 0.000 1.228 115 W CB 0.462 29.907 29.460 -0.024 0.000 1.135 115 W HN 0.095 nan 8.180 nan 0.000 0.576 116 K N 1.602 122.100 120.400 0.163 0.000 2.172 116 K HA 0.659 4.973 4.320 -0.010 0.000 0.276 116 K C -0.615 175.924 176.600 -0.101 0.000 1.013 116 K CA -0.221 55.935 56.287 -0.219 0.000 0.913 116 K CB 0.745 33.052 32.500 -0.321 0.000 1.055 116 K HN 0.533 nan 8.250 nan 0.000 0.461 117 A N 3.762 126.501 122.820 -0.135 0.000 2.587 117 A HA 0.524 4.838 4.320 -0.010 0.000 0.293 117 A C -1.518 176.018 177.584 -0.079 0.000 1.087 117 A CA -0.862 51.127 52.037 -0.081 0.000 0.692 117 A CB 1.547 20.512 19.000 -0.059 0.000 1.291 117 A HN 0.800 nan 8.150 nan 0.000 0.407 118 R N 0.947 121.409 120.500 -0.063 0.000 2.437 118 R HA 0.559 4.893 4.340 -0.010 0.000 0.310 118 R C -0.516 175.760 176.300 -0.040 0.000 0.955 118 R CA -0.140 55.933 56.100 -0.045 0.000 0.851 118 R CB 1.525 31.800 30.300 -0.041 0.000 1.161 118 R HN 0.788 nan 8.270 nan 0.000 0.446 119 S N 3.936 119.623 115.700 -0.021 0.000 2.523 119 S HA 0.161 4.625 4.470 -0.010 0.000 0.275 119 S C 1.323 175.915 174.600 -0.012 0.000 1.281 119 S CA -0.572 57.619 58.200 -0.015 0.000 1.050 119 S CB 0.674 63.887 63.200 0.021 0.000 0.937 119 S HN 0.704 nan 8.310 nan 0.000 0.492 120 L N 4.267 125.479 121.223 -0.019 0.000 2.313 120 L HA 0.066 4.400 4.340 -0.010 0.000 0.214 120 L C 2.445 179.313 176.870 -0.003 0.000 1.119 120 L CA 0.987 55.819 54.840 -0.014 0.000 0.809 120 L CB -0.588 41.459 42.059 -0.020 0.000 0.933 120 L HN 0.824 nan 8.230 nan 0.000 0.449 121 A N 0.251 123.074 122.820 0.006 0.000 1.859 121 A HA -0.114 4.200 4.320 -0.010 0.000 0.212 121 A C 2.321 179.918 177.584 0.021 0.000 1.238 121 A CA 1.583 53.630 52.037 0.016 0.000 0.613 121 A CB -0.828 18.188 19.000 0.027 0.000 0.904 121 A HN 0.382 nan 8.150 nan 0.000 0.457 122 T N -2.679 111.893 114.554 0.030 0.000 3.088 122 T HA 0.077 4.421 4.350 -0.010 0.000 0.259 122 T C 1.116 175.830 174.700 0.024 0.000 1.122 122 T CA 1.118 63.237 62.100 0.032 0.000 1.095 122 T CB -0.180 68.717 68.868 0.047 0.000 0.930 122 T HN 0.887 nan 8.240 nan 0.000 0.508 123 R N 0.216 120.726 120.500 0.016 0.000 3.884 123 R HA -0.213 4.121 4.340 -0.010 0.000 0.464 123 R C -0.109 176.197 176.300 0.010 0.000 0.963 123 R CA 1.452 57.558 56.100 0.009 0.000 1.408 123 R CB -2.307 27.999 30.300 0.009 0.000 2.054 123 R HN 0.419 nan 8.270 nan 0.000 0.522 124 K N 1.050 121.462 120.400 0.019 0.000 2.143 124 K HA 0.192 4.506 4.320 -0.010 0.000 0.239 124 K C -0.149 176.457 176.600 0.011 0.000 1.048 124 K CA 0.295 56.595 56.287 0.023 0.000 0.867 124 K CB 0.321 32.846 32.500 0.041 0.000 1.088 124 K HN 0.288 nan 8.250 nan 0.000 0.510 125 E N -1.389 118.816 120.200 0.009 0.000 2.356 125 E HA 0.526 4.870 4.350 -0.010 0.000 0.275 125 E C -1.069 175.521 176.600 -0.017 0.000 0.904 125 E CA -0.640 55.748 56.400 -0.020 0.000 0.757 125 E CB 2.010 31.690 29.700 -0.032 0.000 1.232 125 E HN 0.719 nan 8.360 nan 0.000 0.442 126 G N 1.158 109.917 108.800 -0.067 0.000 2.317 126 G HA2 0.143 4.097 3.960 -0.010 0.000 0.293 126 G HA3 0.143 4.097 3.960 -0.010 0.000 0.293 126 G C -2.018 172.800 174.900 -0.136 0.000 1.287 126 G CA -0.894 44.175 45.100 -0.052 0.000 0.850 126 G HN 0.335 nan 8.290 nan 0.000 0.515 127 Y N -0.066 120.331 120.300 0.163 0.000 2.320 127 Y HA 0.693 5.241 4.550 -0.003 0.000 0.324 127 Y C 1.087 176.988 175.900 0.001 0.000 1.190 127 Y CA -0.108 58.105 58.100 0.189 0.000 1.215 127 Y CB 1.550 40.275 38.460 0.441 0.000 1.221 127 Y HN 0.631 nan 8.280 nan 0.000 0.486 128 I N -0.143 120.356 120.570 -0.119 0.000 2.769 128 I HA 0.609 4.774 4.170 -0.010 0.000 0.298 128 I C -3.162 172.295 176.117 -1.100 0.000 1.128 128 I CA -3.076 57.902 61.300 -0.537 0.000 1.031 128 I CB 2.659 40.484 38.000 -0.291 0.000 1.235 128 I HN 0.236 nan 8.210 nan 0.000 0.423 129 P HA 0.142 nan 4.420 nan 0.000 0.276 129 P C 0.785 177.625 177.300 -0.766 0.000 1.264 129 P CA -0.242 62.044 63.100 -1.356 0.000 0.769 129 P CB 1.257 32.342 31.700 -1.025 0.000 0.840 130 S N 3.143 118.313 115.700 -0.883 0.000 2.419 130 S HA -0.211 4.253 4.470 -0.010 0.000 0.235 130 S C 1.415 175.618 174.600 -0.662 0.000 1.019 130 S CA 1.312 58.789 58.200 -1.205 0.000 0.982 130 S CB -0.971 61.223 63.200 -1.677 0.000 0.789 130 S HN 0.510 nan 8.310 nan 0.000 0.490 131 N N 0.024 118.548 118.700 -0.293 0.000 2.467 131 N HA -0.064 4.670 4.740 -0.010 0.000 0.184 131 N C 0.901 176.440 175.510 0.049 0.000 1.106 131 N CA 0.484 53.478 53.050 -0.094 0.000 0.892 131 N CB -0.675 37.802 38.487 -0.018 0.000 0.969 131 N HN 0.525 nan 8.380 nan 0.000 0.454 132 Y N 1.043 121.279 120.300 -0.106 0.000 2.517 132 Y HA 0.160 4.703 4.550 -0.012 0.000 0.281 132 Y C 1.266 177.113 175.900 -0.090 0.000 1.125 132 Y CA -0.106 58.055 58.100 0.103 0.000 1.283 132 Y CB 0.445 39.001 38.460 0.160 0.000 1.042 132 Y HN 0.010 nan 8.280 nan 0.000 0.547 133 V N -2.261 117.601 119.914 -0.087 0.000 2.919 133 V HA 0.972 5.086 4.120 -0.010 0.000 0.316 133 V C -0.460 175.556 176.094 -0.129 0.000 1.077 133 V CA -1.330 60.870 62.300 -0.168 0.000 0.977 133 V CB 1.432 33.118 31.823 -0.229 0.000 1.039 133 V HN -0.073 nan 8.190 nan 0.000 0.441 134 A N 2.763 125.531 122.820 -0.086 0.000 2.374 134 A HA 0.814 5.128 4.320 -0.010 0.000 0.317 134 A C -0.174 177.426 177.584 0.026 0.000 1.094 134 A CA -1.035 50.987 52.037 -0.025 0.000 0.765 134 A CB 1.508 20.476 19.000 -0.054 0.000 1.268 134 A HN 1.054 nan 8.150 nan 0.000 0.438 135 R N 1.557 122.100 120.500 0.072 0.000 2.390 135 R HA 0.454 4.788 4.340 -0.010 0.000 0.291 135 R C -0.921 175.389 176.300 0.017 0.000 1.070 135 R CA -0.263 55.876 56.100 0.064 0.000 1.014 135 R CB 0.561 30.910 30.300 0.081 0.000 1.007 135 R HN 0.493 nan 8.270 nan 0.000 0.466 136 V N 4.957 124.872 119.914 0.000 0.000 2.530 136 V HA 0.013 4.127 4.120 -0.010 0.000 0.282 136 V C 0.749 176.837 176.094 -0.011 0.000 1.048 136 V CA -0.039 62.254 62.300 -0.011 0.000 0.997 136 V CB 1.132 32.944 31.823 -0.019 0.000 0.987 136 V HN 0.829 nan 8.190 nan 0.000 0.477 137 D N 0.000 120.394 120.400 -0.010 0.000 6.856 137 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 137 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 137 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 137 D HN 0.000 nan 8.370 nan 0.000 0.683