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_F DATA FIRST_RESID 81 DATA SEQUENCE IIVVALYDYE AIHHEDLSFQ KGDQMVVLEE SGEWWKARSL ATRKEGYIPS DATA SEQUENCE NYVARV 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 0.000 176.090 176.117 -0.045 0.000 1.063 81 I CA 0.000 61.263 61.300 -0.061 0.000 1.566 81 I CB 0.000 37.948 38.000 -0.086 0.000 1.214 82 I N 5.348 125.902 120.570 -0.026 0.000 2.437 82 I HA 0.891 5.061 4.170 -0.001 0.000 0.298 82 I C -0.240 175.874 176.117 -0.004 0.000 0.984 82 I CA -0.460 60.830 61.300 -0.017 0.000 1.214 82 I CB 1.949 39.938 38.000 -0.018 0.000 1.365 82 I HN 0.533 nan 8.210 nan 0.000 0.469 83 V N 4.208 124.121 119.914 -0.001 0.000 2.960 83 V HA 0.789 4.909 4.120 -0.001 0.000 0.315 83 V C -0.820 175.244 176.094 -0.049 0.000 1.087 83 V CA -0.859 61.441 62.300 -0.001 0.000 0.982 83 V CB 1.468 33.322 31.823 0.050 0.000 1.039 83 V HN 0.842 nan 8.190 nan 0.000 0.437 84 V N 2.093 121.969 119.914 -0.064 0.000 2.604 84 V HA 0.883 5.002 4.120 -0.001 0.000 0.305 84 V C 0.560 176.578 176.094 -0.126 0.000 1.043 84 V CA 0.026 62.276 62.300 -0.083 0.000 0.888 84 V CB 1.516 33.305 31.823 -0.056 0.000 0.995 84 V HN 1.748 nan 8.190 nan 0.000 0.429 85 A N 6.059 128.801 122.820 -0.130 0.000 2.454 85 A HA 0.468 4.788 4.320 -0.001 0.000 0.260 85 A C 0.700 178.226 177.584 -0.096 0.000 1.106 85 A CA -0.108 51.870 52.037 -0.097 0.000 0.780 85 A CB 0.218 19.259 19.000 0.070 0.000 1.044 85 A HN 1.012 nan 8.150 nan 0.000 0.498 86 L N 1.467 122.537 121.223 -0.255 0.000 2.375 86 L HA 0.126 4.466 4.340 -0.001 0.000 0.215 86 L C -0.353 176.091 176.870 -0.710 0.000 1.108 86 L CA 0.624 55.104 54.840 -0.599 0.000 0.830 86 L CB -0.346 41.096 42.059 -1.028 0.000 0.959 86 L HN 0.781 nan 8.230 nan 0.000 0.457 87 Y N -2.399 117.985 120.300 0.141 0.000 2.655 87 Y HA 0.371 4.921 4.550 -0.000 0.000 0.336 87 Y C -0.480 175.615 175.900 0.326 0.000 1.154 87 Y CA -2.024 56.159 58.100 0.138 0.000 1.055 87 Y CB 0.416 38.842 38.460 -0.058 0.000 1.295 87 Y HN -0.231 nan 8.280 nan 0.000 0.465 88 D N 0.478 121.113 120.400 0.391 0.000 2.362 88 D HA 0.148 4.788 4.640 -0.001 0.000 0.242 88 D C -1.310 175.139 176.300 0.248 0.000 1.132 88 D CA 0.483 54.633 54.000 0.250 0.000 0.907 88 D CB 1.079 41.959 40.800 0.134 0.000 1.195 88 D HN 0.526 nan 8.370 nan 0.000 0.429 89 Y N 0.595 120.702 120.300 -0.322 0.000 2.396 89 Y HA 0.170 4.719 4.550 -0.001 0.000 0.332 89 Y C -0.882 174.754 175.900 -0.440 0.000 1.034 89 Y CA -0.755 57.020 58.100 -0.541 0.000 1.057 89 Y CB 1.399 39.065 38.460 -1.323 0.000 1.220 89 Y HN 0.098 nan 8.280 nan 0.000 0.440 90 E N 3.897 123.534 120.200 -0.938 0.000 2.227 90 E HA 0.523 4.873 4.350 -0.001 0.000 0.282 90 E C -0.743 175.222 176.600 -1.060 0.000 1.015 90 E CA -0.437 55.537 56.400 -0.710 0.000 0.823 90 E CB 1.630 31.092 29.700 -0.397 0.000 1.081 90 E HN 0.778 nan 8.360 nan 0.000 0.396 91 A N 4.765 127.267 122.820 -0.530 0.000 2.491 91 A HA 0.141 4.460 4.320 -0.001 0.000 0.261 91 A C 1.094 178.579 177.584 -0.165 0.000 1.101 91 A CA 0.106 51.994 52.037 -0.248 0.000 0.772 91 A CB -0.047 18.935 19.000 -0.029 0.000 1.043 91 A HN 0.745 nan 8.150 nan 0.000 0.501 92 I N 0.476 121.023 120.570 -0.038 0.000 2.685 92 I HA 0.039 4.209 4.170 -0.001 0.000 0.251 92 I C 1.380 177.527 176.117 0.050 0.000 1.102 92 I CA 0.344 61.654 61.300 0.016 0.000 1.442 92 I CB -0.415 37.643 38.000 0.097 0.000 1.194 92 I HN 0.857 nan 8.210 nan 0.000 0.448 93 H N 0.717 119.753 119.070 -0.056 0.000 2.344 93 H HA 0.084 4.640 4.556 -0.001 0.000 0.333 93 H C 1.416 176.680 175.328 -0.107 0.000 1.607 93 H CA 0.327 56.263 56.048 -0.187 0.000 1.455 93 H CB 0.492 30.054 29.762 -0.333 0.000 1.716 93 H HN 0.164 nan 8.280 nan 0.000 0.646 94 H N -0.917 117.861 119.070 -0.487 0.000 2.486 94 H HA 0.135 4.691 4.556 -0.000 0.000 0.287 94 H C 0.375 175.676 175.328 -0.044 0.000 1.010 94 H CA 0.500 56.407 56.048 -0.234 0.000 1.324 94 H CB 0.283 29.876 29.762 -0.283 0.000 1.446 94 H HN 0.586 nan 8.280 nan 0.000 0.537 95 E N 1.555 121.851 120.200 0.159 0.000 2.365 95 E HA 0.044 4.394 4.350 -0.001 0.000 0.188 95 E C -0.635 176.203 176.600 0.397 0.000 1.102 95 E CA -0.169 56.455 56.400 0.374 0.000 0.927 95 E CB 0.216 30.200 29.700 0.472 0.000 1.073 95 E HN 0.382 nan 8.360 nan 0.000 0.467 96 D N 0.671 121.251 120.400 0.300 0.000 2.193 96 D HA 0.274 4.914 4.640 -0.001 0.000 0.249 96 D C -0.667 175.830 176.300 0.329 0.000 1.034 96 D CA -0.385 53.845 54.000 0.383 0.000 0.902 96 D CB 1.350 42.383 40.800 0.389 0.000 1.182 96 D HN 0.015 nan 8.370 nan 0.000 0.436 97 L N 1.254 122.725 121.223 0.412 0.000 2.307 97 L HA 0.332 4.672 4.340 -0.001 0.000 0.284 97 L C -0.406 176.688 176.870 0.373 0.000 1.023 97 L CA -0.443 54.609 54.840 0.354 0.000 0.810 97 L CB 1.395 43.671 42.059 0.361 0.000 1.231 97 L HN 0.219 nan 8.230 nan 0.000 0.423 98 S N 4.789 120.612 115.700 0.204 0.000 2.452 98 S HA 0.574 5.044 4.470 -0.001 0.000 0.284 98 S C -0.663 174.036 174.600 0.165 0.000 1.171 98 S CA -0.433 57.795 58.200 0.047 0.000 1.064 98 S CB 0.339 63.524 63.200 -0.025 0.000 0.967 98 S HN 0.416 nan 8.310 nan 0.000 0.484 99 F N 0.874 120.923 119.950 0.165 0.000 2.629 99 F HA 0.751 5.278 4.527 -0.001 0.000 0.316 99 F C -0.381 175.505 175.800 0.142 0.000 1.081 99 F CA -1.300 56.781 58.000 0.134 0.000 0.954 99 F CB 1.017 40.094 39.000 0.128 0.000 1.337 99 F HN 0.291 nan 8.300 nan 0.000 0.474 100 Q N 0.662 120.690 119.800 0.379 0.000 2.378 100 Q HA 0.382 4.722 4.340 -0.001 0.000 0.276 100 Q C -1.133 175.047 176.000 0.301 0.000 1.083 100 Q CA -1.513 54.447 55.803 0.263 0.000 0.856 100 Q CB 2.367 31.196 28.738 0.152 0.000 1.383 100 Q HN 0.675 nan 8.270 nan 0.000 0.458 101 K N -0.177 120.351 120.400 0.214 0.000 2.448 101 K HA 0.284 4.604 4.320 -0.001 0.000 0.278 101 K C 0.524 177.179 176.600 0.091 0.000 1.009 101 K CA 0.650 57.023 56.287 0.144 0.000 0.995 101 K CB 0.287 32.848 32.500 0.102 0.000 0.917 101 K HN 0.827 nan 8.250 nan 0.000 0.481 102 G N 1.975 110.804 108.800 0.048 0.000 2.284 102 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.230 102 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.230 102 G C -0.349 174.568 174.900 0.029 0.000 1.021 102 G CA 0.134 45.250 45.100 0.026 0.000 0.619 102 G HN 0.736 nan 8.290 nan 0.000 0.510 103 D N 1.825 122.261 120.400 0.062 0.000 2.506 103 D HA 0.389 5.029 4.640 -0.001 0.000 0.234 103 D C 0.818 177.115 176.300 -0.005 0.000 1.143 103 D CA 0.751 54.782 54.000 0.051 0.000 0.871 103 D CB 0.461 41.330 40.800 0.115 0.000 1.190 103 D HN 0.574 nan 8.370 nan 0.000 0.459 104 Q N 1.211 121.008 119.800 -0.005 0.000 2.282 104 Q HA 0.608 4.948 4.340 -0.001 0.000 0.260 104 Q C -0.210 175.774 176.000 -0.027 0.000 0.964 104 Q CA -0.598 55.190 55.803 -0.024 0.000 0.880 104 Q CB 1.917 30.648 28.738 -0.012 0.000 1.286 104 Q HN 0.411 nan 8.270 nan 0.000 0.445 105 M N -0.567 119.006 119.600 -0.046 0.000 2.531 105 M HA 0.603 5.083 4.480 -0.001 0.000 0.286 105 M C -1.051 175.235 176.300 -0.024 0.000 1.232 105 M CA -1.315 53.964 55.300 -0.036 0.000 0.877 105 M CB 1.601 34.163 32.600 -0.063 0.000 1.726 105 M HN 0.147 nan 8.290 nan 0.000 0.463 106 V N 2.429 122.333 119.914 -0.016 0.000 2.406 106 V HA 0.277 4.397 4.120 -0.001 0.000 0.272 106 V C 0.166 176.248 176.094 -0.020 0.000 1.043 106 V CA -0.788 61.500 62.300 -0.020 0.000 0.915 106 V CB 1.232 33.042 31.823 -0.021 0.000 0.988 106 V HN 0.680 nan 8.190 nan 0.000 0.466 107 V N 6.848 126.744 119.914 -0.029 0.000 2.439 107 V HA 0.084 4.203 4.120 -0.001 0.000 0.271 107 V C 1.007 177.053 176.094 -0.080 0.000 1.040 107 V CA -0.060 62.214 62.300 -0.042 0.000 1.002 107 V CB 0.872 32.623 31.823 -0.119 0.000 1.000 107 V HN 0.675 nan 8.190 nan 0.000 0.477 108 L N 3.974 125.159 121.223 -0.064 0.000 2.102 108 L HA 0.251 4.591 4.340 -0.001 0.000 0.202 108 L C 1.008 177.827 176.870 -0.085 0.000 1.076 108 L CA 1.227 56.025 54.840 -0.070 0.000 0.761 108 L CB -0.400 41.620 42.059 -0.064 0.000 0.921 108 L HN 0.669 nan 8.230 nan 0.000 0.444 109 E N -0.736 119.412 120.200 -0.086 0.000 2.290 109 E HA 0.218 4.568 4.350 -0.001 0.000 0.274 109 E C -0.660 175.860 176.600 -0.134 0.000 0.889 109 E CA -0.213 56.138 56.400 -0.081 0.000 0.760 109 E CB 1.478 31.178 29.700 0.000 0.000 1.206 109 E HN 0.093 nan 8.360 nan 0.000 0.419 110 E N 1.653 121.689 120.200 -0.274 0.000 2.341 110 E HA 0.116 4.466 4.350 -0.001 0.000 0.279 110 E C 0.365 176.934 176.600 -0.051 0.000 1.395 110 E CA -0.056 56.021 56.400 -0.537 0.000 1.648 110 E CB 0.369 29.594 29.700 -0.791 0.000 1.524 110 E HN 0.374 nan 8.360 nan 0.000 0.462 111 S N 0.305 116.114 115.700 0.181 0.000 2.400 111 S HA -0.194 4.275 4.470 -0.001 0.000 0.234 111 S C 1.192 175.948 174.600 0.261 0.000 1.049 111 S CA 1.362 59.708 58.200 0.244 0.000 1.039 111 S CB 0.087 63.494 63.200 0.345 0.000 0.856 111 S HN 0.685 nan 8.310 nan 0.000 0.465 112 G N 0.060 109.103 108.800 0.405 0.000 2.528 112 G HA2 0.116 4.076 3.960 -0.001 0.000 0.078 112 G HA3 0.116 4.076 3.960 -0.001 0.000 0.078 112 G C -0.135 174.987 174.900 0.371 0.000 1.008 112 G CA -0.086 45.211 45.100 0.330 0.000 1.309 112 G HN 0.236 nan 8.290 nan 0.000 0.564 113 E N -0.632 119.704 120.200 0.228 0.000 2.385 113 E HA 0.117 4.466 4.350 -0.001 0.000 0.194 113 E C -0.425 176.057 176.600 -0.197 0.000 1.013 113 E CA 0.246 56.643 56.400 -0.005 0.000 0.866 113 E CB 0.449 30.150 29.700 0.001 0.000 0.832 113 E HN 0.350 nan 8.360 nan 0.000 0.500 114 W N 0.514 121.833 121.300 0.033 0.000 2.417 114 W HA 0.263 4.923 4.660 -0.001 0.000 0.315 114 W C -0.691 176.094 176.519 0.443 0.000 1.045 114 W CA -0.836 56.564 57.345 0.092 0.000 1.221 114 W CB 0.863 30.353 29.460 0.050 0.000 1.309 114 W HN -0.060 nan 8.180 nan 0.000 0.453 115 W N 3.057 124.571 121.300 0.358 0.000 2.627 115 W HA 0.472 5.132 4.660 -0.000 0.000 0.339 115 W C -0.060 176.556 176.519 0.162 0.000 1.058 115 W CA -2.375 55.107 57.345 0.228 0.000 1.223 115 W CB 1.008 30.509 29.460 0.068 0.000 1.389 115 W HN 0.094 nan 8.180 nan 0.000 0.541 116 K N 1.644 122.142 120.400 0.164 0.000 2.174 116 K HA 0.697 5.017 4.320 -0.001 0.000 0.275 116 K C -0.479 176.095 176.600 -0.043 0.000 1.015 116 K CA -0.087 56.056 56.287 -0.240 0.000 0.933 116 K CB 0.862 33.120 32.500 -0.403 0.000 1.025 116 K HN 0.567 nan 8.250 nan 0.000 0.463 117 A N 3.470 126.262 122.820 -0.046 0.000 2.609 117 A HA 0.551 4.871 4.320 -0.001 0.000 0.291 117 A C -1.614 175.970 177.584 0.000 0.000 1.096 117 A CA -0.860 51.178 52.037 0.001 0.000 0.684 117 A CB 1.572 20.596 19.000 0.039 0.000 1.282 117 A HN 0.777 nan 8.150 nan 0.000 0.412 118 R N 0.813 121.315 120.500 0.003 0.000 2.513 118 R HA 0.562 4.902 4.340 -0.001 0.000 0.301 118 R C -0.562 175.750 176.300 0.019 0.000 0.968 118 R CA -0.124 55.985 56.100 0.014 0.000 0.872 118 R CB 1.707 32.009 30.300 0.004 0.000 1.177 118 R HN 0.875 nan 8.270 nan 0.000 0.444 119 S N 3.775 119.499 115.700 0.041 0.000 2.533 119 S HA 0.115 4.584 4.470 -0.001 0.000 0.282 119 S C 1.324 175.942 174.600 0.030 0.000 1.304 119 S CA -0.436 57.790 58.200 0.044 0.000 1.063 119 S CB 0.581 63.828 63.200 0.079 0.000 0.881 119 S HN 0.690 nan 8.310 nan 0.000 0.493 120 L N 4.310 125.546 121.223 0.021 0.000 2.313 120 L HA 0.080 4.419 4.340 -0.001 0.000 0.214 120 L C 2.480 179.363 176.870 0.022 0.000 1.119 120 L CA 0.975 55.824 54.840 0.016 0.000 0.809 120 L CB -0.647 41.417 42.059 0.008 0.000 0.933 120 L HN 0.834 nan 8.230 nan 0.000 0.449 121 A N 0.359 123.198 122.820 0.032 0.000 1.843 121 A HA -0.136 4.184 4.320 -0.001 0.000 0.213 121 A C 2.380 179.987 177.584 0.038 0.000 1.239 121 A CA 1.725 53.783 52.037 0.036 0.000 0.606 121 A CB -0.936 18.091 19.000 0.045 0.000 0.903 121 A HN 0.387 nan 8.150 nan 0.000 0.455 122 T N -4.503 110.080 114.554 0.049 0.000 3.023 122 T HA 0.089 4.438 4.350 -0.001 0.000 0.266 122 T C 1.102 175.826 174.700 0.041 0.000 1.093 122 T CA 1.052 63.181 62.100 0.048 0.000 1.129 122 T CB -0.127 68.778 68.868 0.062 0.000 0.899 122 T HN 0.553 nan 8.240 nan 0.000 0.491 123 R N -0.220 120.303 120.500 0.040 0.000 3.426 123 R HA -0.110 4.230 4.340 -0.001 0.000 0.478 123 R C -0.178 176.144 176.300 0.036 0.000 0.673 123 R CA 1.210 57.328 56.100 0.031 0.000 1.455 123 R CB -1.584 28.731 30.300 0.025 0.000 2.122 123 R HN 0.450 nan 8.270 nan 0.000 0.418 124 K N 1.709 122.138 120.400 0.048 0.000 2.180 124 K HA 0.167 4.487 4.320 -0.001 0.000 0.251 124 K C 0.464 177.100 176.600 0.060 0.000 1.014 124 K CA 0.246 56.566 56.287 0.055 0.000 0.913 124 K CB 0.478 33.019 32.500 0.068 0.000 1.008 124 K HN 0.218 nan 8.250 nan 0.000 0.490 125 E N -0.925 119.310 120.200 0.060 0.000 2.433 125 E HA 0.748 5.098 4.350 -0.001 0.000 0.273 125 E C -0.257 176.384 176.600 0.068 0.000 0.950 125 E CA -1.340 55.092 56.400 0.052 0.000 0.796 125 E CB 2.073 31.782 29.700 0.015 0.000 1.330 125 E HN 0.656 nan 8.360 nan 0.000 0.455 126 G N -0.366 108.456 108.800 0.037 0.000 2.351 126 G HA2 0.158 4.118 3.960 -0.001 0.000 0.279 126 G HA3 0.158 4.118 3.960 -0.001 0.000 0.279 126 G C -1.949 172.947 174.900 -0.006 0.000 1.297 126 G CA -1.023 44.107 45.100 0.050 0.000 0.886 126 G HN 0.363 nan 8.290 nan 0.000 0.493 127 Y N 0.241 120.702 120.300 0.268 0.000 2.320 127 Y HA 0.701 5.251 4.550 -0.001 0.000 0.324 127 Y C 1.093 177.266 175.900 0.456 0.000 1.190 127 Y CA -0.033 58.285 58.100 0.364 0.000 1.215 127 Y CB 1.508 40.180 38.460 0.353 0.000 1.221 127 Y HN 0.641 nan 8.280 nan 0.000 0.486 128 I N -0.162 120.723 120.570 0.525 0.000 2.802 128 I HA 0.618 4.788 4.170 -0.001 0.000 0.298 128 I C -3.166 172.756 176.117 -0.324 0.000 1.176 128 I CA -3.089 58.316 61.300 0.176 0.000 1.025 128 I CB 2.676 40.718 38.000 0.070 0.000 1.243 128 I HN 0.232 nan 8.210 nan 0.000 0.424 129 P HA 0.154 nan 4.420 nan 0.000 0.276 129 P C 0.692 177.544 177.300 -0.747 0.000 1.253 129 P CA -0.300 62.069 63.100 -1.218 0.000 0.766 129 P CB 1.287 32.214 31.700 -1.289 0.000 0.845 130 S N 2.678 117.830 115.700 -0.913 0.000 2.500 130 S HA -0.163 4.307 4.470 -0.001 0.000 0.239 130 S C 1.297 175.520 174.600 -0.628 0.000 0.989 130 S CA 0.912 58.422 58.200 -1.150 0.000 0.951 130 S CB -0.938 61.235 63.200 -1.712 0.000 0.759 130 S HN 0.495 nan 8.310 nan 0.000 0.523 131 N N -0.105 118.385 118.700 -0.351 0.000 2.412 131 N HA -0.041 4.699 4.740 -0.001 0.000 0.184 131 N C 0.601 176.133 175.510 0.036 0.000 1.101 131 N CA 0.293 53.262 53.050 -0.135 0.000 0.881 131 N CB -0.612 37.822 38.487 -0.089 0.000 0.969 131 N HN 0.490 nan 8.380 nan 0.000 0.459 132 Y N 0.994 121.202 120.300 -0.153 0.000 2.482 132 Y HA 0.216 4.766 4.550 -0.001 0.000 0.270 132 Y C 1.151 176.972 175.900 -0.131 0.000 1.152 132 Y CA -0.459 57.667 58.100 0.045 0.000 1.292 132 Y CB 0.430 38.997 38.460 0.178 0.000 1.070 132 Y HN 0.003 nan 8.280 nan 0.000 0.528 133 V N -2.486 117.364 119.914 -0.105 0.000 3.074 133 V HA 1.000 5.120 4.120 -0.001 0.000 0.314 133 V C -0.604 175.413 176.094 -0.128 0.000 1.117 133 V CA -1.366 60.834 62.300 -0.167 0.000 1.014 133 V CB 1.521 33.217 31.823 -0.212 0.000 1.057 133 V HN -0.095 nan 8.190 nan 0.000 0.438 134 A N 2.168 124.936 122.820 -0.087 0.000 2.414 134 A HA 0.820 5.139 4.320 -0.001 0.000 0.306 134 A C -0.249 177.339 177.584 0.007 0.000 1.054 134 A CA -1.044 50.969 52.037 -0.039 0.000 0.724 134 A CB 1.432 20.393 19.000 -0.066 0.000 1.267 134 A HN 0.921 nan 8.150 nan 0.000 0.418 135 R N 1.115 121.643 120.500 0.046 0.000 2.442 135 R HA 0.395 4.735 4.340 -0.001 0.000 0.291 135 R C -0.011 176.296 176.300 0.011 0.000 1.069 135 R CA -0.239 55.889 56.100 0.047 0.000 1.022 135 R CB 0.692 31.027 30.300 0.058 0.000 0.976 135 R HN 0.508 nan 8.270 nan 0.000 0.443 136 V N 0.000 119.915 119.914 0.002 0.000 0.000 136 V HA 0.000 4.120 4.120 -0.001 0.000 0.000 136 V CA 0.000 62.295 62.300 -0.007 0.000 0.000 136 V CB 0.000 31.816 31.823 -0.012 0.000 0.000 136 V HN 0.000 nan 8.190 nan 0.000 0.000