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 1avz_1_C DATA FIRST_RESID 85 DATA SEQUENCE TLFVALYDYE ARTEDDLSFH KGEKFQILNS SEGDWWEARS LTTGETGYIP DATA SEQUENCE SNYVAPV 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 85 T HA 0.000 nan 4.350 nan 0.000 0.228 85 T C 0.000 174.794 174.700 0.157 0.000 1.109 85 T CA 0.000 62.124 62.100 0.040 0.000 1.349 85 T CB 0.000 68.908 68.868 0.066 0.000 0.612 86 L N -1.545 119.746 121.223 0.113 0.000 2.406 86 L HA 0.847 5.187 4.340 -0.000 0.000 0.270 86 L C -0.883 176.136 176.870 0.248 0.000 0.982 86 L CA -1.084 53.911 54.840 0.257 0.000 0.843 86 L CB 0.635 42.785 42.059 0.151 0.000 1.225 86 L HN -0.127 nan 8.230 nan 0.000 0.412 87 F N 2.567 122.589 119.950 0.121 0.000 2.485 87 F HA 0.497 5.024 4.527 -0.000 0.000 0.327 87 F C 0.649 176.540 175.800 0.152 0.000 1.203 87 F CA -0.365 57.717 58.000 0.137 0.000 1.295 87 F CB 1.009 40.113 39.000 0.173 0.000 1.191 87 F HN 0.356 nan 8.300 nan 0.000 0.588 88 V N 0.787 120.871 119.914 0.282 0.000 2.823 88 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 88 V C -0.715 175.481 176.094 0.169 0.000 1.072 88 V CA -1.080 61.321 62.300 0.169 0.000 0.937 88 V CB 1.731 33.587 31.823 0.056 0.000 1.013 88 V HN 1.007 nan 8.190 nan 0.000 0.430 89 A N 5.505 128.421 122.820 0.160 0.000 2.409 89 A HA 0.523 4.843 4.320 -0.000 0.000 0.262 89 A C 0.645 178.258 177.584 0.048 0.000 1.113 89 A CA -0.183 51.957 52.037 0.171 0.000 0.790 89 A CB 0.331 19.541 19.000 0.350 0.000 1.046 89 A HN 0.969 nan 8.150 nan 0.000 0.496 90 L N 1.169 122.331 121.223 -0.102 0.000 2.253 90 L HA 0.131 4.471 4.340 -0.000 0.000 0.205 90 L C -0.209 176.258 176.870 -0.673 0.000 1.078 90 L CA 0.731 55.266 54.840 -0.508 0.000 0.805 90 L CB -0.326 41.177 42.059 -0.926 0.000 0.963 90 L HN 0.762 nan 8.230 nan 0.000 0.459 91 Y N -1.282 119.072 120.300 0.089 0.000 2.576 91 Y HA 0.366 4.916 4.550 -0.000 0.000 0.346 91 Y C -0.529 175.540 175.900 0.280 0.000 1.018 91 Y CA -1.845 56.290 58.100 0.058 0.000 1.050 91 Y CB 0.602 38.910 38.460 -0.254 0.000 1.280 91 Y HN -0.146 nan 8.280 nan 0.000 0.474 92 D N 0.296 120.917 120.400 0.368 0.000 2.344 92 D HA 0.285 4.925 4.640 -0.000 0.000 0.244 92 D C -1.488 174.944 176.300 0.221 0.000 1.134 92 D CA 0.284 54.432 54.000 0.245 0.000 0.930 92 D CB 0.702 41.606 40.800 0.173 0.000 1.175 92 D HN 0.510 nan 8.370 nan 0.000 0.437 93 Y N 0.106 120.203 120.300 -0.339 0.000 2.313 93 Y HA 0.167 4.717 4.550 -0.000 0.000 0.320 93 Y C -1.626 174.002 175.900 -0.453 0.000 1.171 93 Y CA -0.772 57.078 58.100 -0.418 0.000 1.093 93 Y CB 1.269 39.266 38.460 -0.772 0.000 1.224 93 Y HN 0.350 nan 8.280 nan 0.000 0.421 94 E N 5.450 125.176 120.200 -0.790 0.000 2.109 94 E HA 0.672 5.022 4.350 -0.000 0.000 0.278 94 E C -0.775 175.313 176.600 -0.853 0.000 0.954 94 E CA -0.577 55.450 56.400 -0.622 0.000 0.779 94 E CB 1.088 30.588 29.700 -0.333 0.000 1.093 94 E HN 0.830 nan 8.360 nan 0.000 0.401 95 A N 4.245 126.714 122.820 -0.584 0.000 2.386 95 A HA 0.265 4.585 4.320 -0.000 0.000 0.248 95 A C 0.428 177.897 177.584 -0.192 0.000 1.082 95 A CA -0.211 51.638 52.037 -0.313 0.000 0.789 95 A CB 0.467 19.472 19.000 0.008 0.000 1.025 95 A HN 0.799 nan 8.150 nan 0.000 0.490 96 R N -0.588 119.842 120.500 -0.116 0.000 2.590 96 R HA 0.209 4.549 4.340 -0.000 0.000 0.410 96 R C -0.588 175.681 176.300 -0.052 0.000 1.010 96 R CA 0.725 56.774 56.100 -0.085 0.000 1.155 96 R CB 0.923 31.168 30.300 -0.091 0.000 1.455 96 R HN 0.890 nan 8.270 nan 0.000 0.567 97 T N -3.412 111.122 114.554 -0.035 0.000 2.909 97 T HA 0.280 4.630 4.350 -0.000 0.000 0.299 97 T C 0.586 175.285 174.700 -0.001 0.000 1.073 97 T CA -0.903 61.181 62.100 -0.026 0.000 0.999 97 T CB 2.029 70.870 68.868 -0.045 0.000 1.098 97 T HN -0.198 nan 8.240 nan 0.000 0.477 98 E N 1.006 121.207 120.200 0.001 0.000 2.267 98 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 98 E C 0.717 177.332 176.600 0.025 0.000 0.998 98 E CA 1.127 57.534 56.400 0.012 0.000 0.830 98 E CB -0.147 29.557 29.700 0.007 0.000 0.751 98 E HN 0.665 nan 8.360 nan 0.000 0.491 99 D N 0.527 120.948 120.400 0.035 0.000 2.350 99 D HA 0.018 4.658 4.640 -0.000 0.000 0.213 99 D C 0.024 176.377 176.300 0.090 0.000 1.031 99 D CA 0.221 54.252 54.000 0.051 0.000 0.861 99 D CB 0.117 40.974 40.800 0.094 0.000 0.926 99 D HN 0.068 nan 8.370 nan 0.000 0.520 100 D N 0.047 120.517 120.400 0.116 0.000 2.387 100 D HA 0.324 4.964 4.640 -0.000 0.000 0.251 100 D C -0.115 176.318 176.300 0.223 0.000 1.141 100 D CA -0.413 53.715 54.000 0.213 0.000 0.987 100 D CB 1.503 42.462 40.800 0.266 0.000 1.116 100 D HN -0.065 nan 8.370 nan 0.000 0.491 101 L N 0.427 121.853 121.223 0.339 0.000 2.356 101 L HA 0.326 4.666 4.340 -0.000 0.000 0.277 101 L C -0.574 176.603 176.870 0.511 0.000 0.996 101 L CA -0.380 54.677 54.840 0.361 0.000 0.822 101 L CB 1.370 43.636 42.059 0.345 0.000 1.256 101 L HN 0.219 nan 8.230 nan 0.000 0.413 102 S N 4.003 119.897 115.700 0.323 0.000 2.586 102 S HA 0.751 5.221 4.470 -0.000 0.000 0.274 102 S C -0.847 173.925 174.600 0.285 0.000 1.281 102 S CA -0.328 57.947 58.200 0.125 0.000 1.035 102 S CB 1.004 64.188 63.200 -0.028 0.000 0.962 102 S HN 0.447 nan 8.310 nan 0.000 0.512 103 F N -1.079 118.972 119.950 0.168 0.000 2.703 103 F HA 0.485 5.011 4.527 -0.000 0.000 0.308 103 F C -1.046 174.753 175.800 -0.001 0.000 1.126 103 F CA -1.108 56.988 58.000 0.160 0.000 0.959 103 F CB 0.950 40.235 39.000 0.475 0.000 1.297 103 F HN 0.424 nan 8.300 nan 0.000 0.441 104 H N 1.263 120.561 119.070 0.380 0.000 2.476 104 H HA 0.259 4.815 4.556 -0.000 0.000 0.328 104 H C -0.444 175.045 175.328 0.270 0.000 1.073 104 H CA -0.942 55.257 56.048 0.252 0.000 1.229 104 H CB 2.136 31.984 29.762 0.143 0.000 1.432 104 H HN 0.792 nan 8.280 nan 0.000 0.477 105 K N 1.817 122.434 120.400 0.362 0.000 2.325 105 K HA -0.176 4.144 4.320 -0.000 0.000 0.258 105 K C 0.664 177.361 176.600 0.161 0.000 1.250 105 K CA 1.256 57.688 56.287 0.240 0.000 1.260 105 K CB -0.610 31.987 32.500 0.160 0.000 0.785 105 K HN 1.069 nan 8.250 nan 0.000 0.501 106 G N 2.917 111.796 108.800 0.132 0.000 2.336 106 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.194 106 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.194 106 G C -0.142 174.770 174.900 0.019 0.000 0.999 106 G CA -0.044 45.093 45.100 0.061 0.000 0.669 106 G HN 0.669 nan 8.290 nan 0.000 0.482 107 E N 2.016 122.234 120.200 0.030 0.000 2.417 107 E HA 0.311 4.661 4.350 -0.000 0.000 0.261 107 E C 0.258 176.619 176.600 -0.397 0.000 1.000 107 E CA -0.076 56.232 56.400 -0.153 0.000 0.919 107 E CB 0.368 30.002 29.700 -0.111 0.000 0.955 107 E HN 0.165 nan 8.360 nan 0.000 0.455 108 K N 3.525 123.702 120.400 -0.372 0.000 2.154 108 K HA 0.314 4.634 4.320 -0.000 0.000 0.264 108 K C -0.486 175.767 176.600 -0.579 0.000 1.008 108 K CA -0.063 56.046 56.287 -0.298 0.000 0.937 108 K CB 0.605 33.032 32.500 -0.120 0.000 1.002 108 K HN 0.332 nan 8.250 nan 0.000 0.469 109 F N -0.407 119.565 119.950 0.036 0.000 2.953 109 F HA 0.381 4.908 4.527 -0.000 0.000 0.360 109 F C -0.315 175.527 175.800 0.070 0.000 1.249 109 F CA -0.744 57.274 58.000 0.030 0.000 1.063 109 F CB 1.245 40.236 39.000 -0.015 0.000 1.500 109 F HN 0.371 nan 8.300 nan 0.000 0.517 110 Q N 1.400 121.394 119.800 0.322 0.000 2.476 110 Q HA 0.315 4.655 4.340 -0.000 0.000 0.236 110 Q C -2.043 174.019 176.000 0.104 0.000 0.844 110 Q CA -0.394 55.524 55.803 0.192 0.000 0.972 110 Q CB 1.079 29.892 28.738 0.125 0.000 1.498 110 Q HN 0.461 nan 8.270 nan 0.000 0.454 111 I N 5.785 126.370 120.570 0.025 0.000 2.533 111 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 111 I C 1.058 177.119 176.117 -0.093 0.000 1.109 111 I CA 0.413 61.642 61.300 -0.119 0.000 1.412 111 I CB 0.369 38.141 38.000 -0.379 0.000 1.396 111 I HN 0.849 nan 8.210 nan 0.000 0.543 112 L N 4.547 125.723 121.223 -0.078 0.000 2.408 112 L HA 0.154 4.494 4.340 -0.000 0.000 0.215 112 L C 0.365 177.186 176.870 -0.082 0.000 1.081 112 L CA 0.401 55.205 54.840 -0.059 0.000 0.840 112 L CB -0.132 41.907 42.059 -0.035 0.000 1.002 112 L HN 0.665 nan 8.230 nan 0.000 0.468 113 N N -0.853 117.780 118.700 -0.112 0.000 2.932 113 N HA 0.051 4.791 4.740 -0.000 0.000 0.242 113 N C 0.276 175.654 175.510 -0.220 0.000 1.351 113 N CA 0.077 53.056 53.050 -0.118 0.000 0.785 113 N CB 0.932 39.414 38.487 -0.008 0.000 1.501 113 N HN -0.066 nan 8.380 nan 0.000 0.584 114 S N 0.065 115.461 115.700 -0.506 0.000 2.439 114 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 114 S C 0.880 175.242 174.600 -0.397 0.000 1.029 114 S CA 0.328 57.929 58.200 -0.997 0.000 0.946 114 S CB -0.328 61.830 63.200 -1.737 0.000 0.797 114 S HN 0.591 nan 8.310 nan 0.000 0.504 115 S N 1.708 117.271 115.700 -0.228 0.000 4.027 115 S HA 0.263 4.733 4.470 -0.000 0.000 0.188 115 S C 0.286 174.878 174.600 -0.014 0.000 1.230 115 S CA -0.177 57.971 58.200 -0.086 0.000 0.920 115 S CB -0.504 62.651 63.200 -0.076 0.000 1.577 115 S HN 0.643 nan 8.310 nan 0.000 0.445 116 E N -0.021 120.201 120.200 0.036 0.000 2.321 116 E HA 0.253 4.603 4.350 -0.000 0.000 0.158 116 E C 0.351 177.002 176.600 0.084 0.000 0.877 116 E CA 0.315 56.748 56.400 0.054 0.000 1.344 116 E CB 0.289 30.021 29.700 0.054 0.000 1.630 116 E HN 0.786 nan 8.360 nan 0.000 0.669 117 G N 0.504 109.393 108.800 0.148 0.000 2.356 117 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.288 117 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.288 117 G C -0.926 174.116 174.900 0.238 0.000 1.302 117 G CA -0.117 45.080 45.100 0.162 0.000 0.887 117 G HN -0.023 nan 8.290 nan 0.000 0.521 118 D N -0.492 119.960 120.400 0.087 0.000 2.328 118 D HA 0.132 4.772 4.640 -0.000 0.000 0.226 118 D C -0.302 175.711 176.300 -0.478 0.000 1.066 118 D CA 0.473 54.362 54.000 -0.186 0.000 0.861 118 D CB 0.134 40.791 40.800 -0.237 0.000 0.912 118 D HN 0.279 nan 8.370 nan 0.000 0.521 119 W N 1.000 122.240 121.300 -0.101 0.000 2.299 119 W HA 0.248 4.908 4.660 -0.000 0.000 0.319 119 W C -0.447 176.165 176.519 0.154 0.000 1.008 119 W CA -1.025 56.253 57.345 -0.112 0.000 1.384 119 W CB 0.667 30.008 29.460 -0.198 0.000 1.220 119 W HN -0.197 nan 8.180 nan 0.000 0.402 120 W N 2.700 124.039 121.300 0.065 0.000 2.365 120 W HA 0.263 4.923 4.660 -0.000 0.000 0.316 120 W C 0.342 176.980 176.519 0.198 0.000 1.164 120 W CA -1.838 55.539 57.345 0.052 0.000 1.204 120 W CB 0.461 29.811 29.460 -0.185 0.000 1.213 120 W HN 0.269 nan 8.180 nan 0.000 0.539 121 E N 1.875 122.323 120.200 0.415 0.000 2.105 121 E HA 0.501 4.851 4.350 -0.000 0.000 0.285 121 E C -0.550 176.057 176.600 0.011 0.000 1.055 121 E CA -0.048 56.417 56.400 0.109 0.000 0.843 121 E CB 0.399 30.105 29.700 0.009 0.000 1.067 121 E HN 0.452 nan 8.360 nan 0.000 0.398 122 A N 4.788 127.585 122.820 -0.037 0.000 2.435 122 A HA 0.665 4.984 4.320 -0.000 0.000 0.296 122 A C -0.868 176.745 177.584 0.048 0.000 1.147 122 A CA -0.867 51.148 52.037 -0.038 0.000 0.775 122 A CB 1.502 20.390 19.000 -0.186 0.000 1.340 122 A HN 0.700 nan 8.150 nan 0.000 0.427 123 R N 0.645 121.234 120.500 0.148 0.000 2.409 123 R HA 0.480 4.820 4.340 -0.000 0.000 0.313 123 R C -0.500 175.975 176.300 0.291 0.000 0.953 123 R CA -0.096 56.112 56.100 0.180 0.000 0.849 123 R CB 1.355 31.712 30.300 0.095 0.000 1.171 123 R HN 0.789 nan 8.270 nan 0.000 0.458 124 S N 4.299 120.173 115.700 0.291 0.000 2.525 124 S HA 0.048 4.518 4.470 -0.000 0.000 0.285 124 S C 1.348 175.943 174.600 -0.009 0.000 1.283 124 S CA -0.359 57.896 58.200 0.091 0.000 1.072 124 S CB 0.397 63.659 63.200 0.103 0.000 0.867 124 S HN 0.733 nan 8.310 nan 0.000 0.492 125 L N 4.398 125.555 121.223 -0.111 0.000 2.217 125 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 125 L C 2.583 179.422 176.870 -0.051 0.000 1.107 125 L CA 0.948 55.753 54.840 -0.059 0.000 0.783 125 L CB -0.728 41.289 42.059 -0.071 0.000 0.919 125 L HN 0.667 nan 8.230 nan 0.000 0.442 126 T N -0.987 113.519 114.554 -0.079 0.000 2.668 126 T HA -0.141 4.209 4.350 -0.000 0.000 0.258 126 T C 1.902 176.601 174.700 -0.002 0.000 1.051 126 T CA 2.090 64.166 62.100 -0.039 0.000 1.155 126 T CB -0.175 68.667 68.868 -0.042 0.000 0.864 126 T HN 0.485 nan 8.240 nan 0.000 0.413 127 T N -1.571 112.993 114.554 0.016 0.000 3.009 127 T HA 0.374 4.724 4.350 -0.000 0.000 0.258 127 T C 1.842 176.564 174.700 0.037 0.000 1.063 127 T CA 1.078 63.200 62.100 0.036 0.000 1.139 127 T CB -0.114 68.791 68.868 0.061 0.000 0.890 127 T HN 0.603 nan 8.240 nan 0.000 0.471 128 G N 1.109 109.934 108.800 0.041 0.000 2.176 128 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.232 128 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.232 128 G C -0.159 174.773 174.900 0.054 0.000 0.986 128 G CA 0.109 45.234 45.100 0.042 0.000 0.643 128 G HN 0.794 nan 8.290 nan 0.000 0.522 129 E N 1.684 121.927 120.200 0.072 0.000 2.338 129 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 129 E C 0.779 177.436 176.600 0.096 0.000 1.029 129 E CA 0.415 56.862 56.400 0.079 0.000 0.872 129 E CB 0.472 30.230 29.700 0.097 0.000 1.015 129 E HN 0.401 nan 8.360 nan 0.000 0.417 130 T N 0.719 115.304 114.554 0.053 0.000 2.945 130 T HA 0.846 5.196 4.350 -0.000 0.000 0.286 130 T C 0.193 174.882 174.700 -0.019 0.000 1.025 130 T CA -0.272 61.841 62.100 0.022 0.000 1.039 130 T CB 1.871 70.725 68.868 -0.025 0.000 1.068 130 T HN 0.621 nan 8.240 nan 0.000 0.497 131 G N 0.031 108.782 108.800 -0.082 0.000 2.328 131 G HA2 0.391 4.351 3.960 -0.000 0.000 0.299 131 G HA3 0.391 4.351 3.960 -0.000 0.000 0.299 131 G C -2.035 172.780 174.900 -0.141 0.000 1.435 131 G CA -1.118 43.888 45.100 -0.157 0.000 0.865 131 G HN 0.652 nan 8.290 nan 0.000 0.601 132 Y N 0.331 120.702 120.300 0.118 0.000 2.377 132 Y HA 0.532 5.082 4.550 -0.000 0.000 0.330 132 Y C 1.375 177.439 175.900 0.273 0.000 1.108 132 Y CA -0.280 57.931 58.100 0.184 0.000 1.308 132 Y CB 0.693 39.254 38.460 0.167 0.000 1.216 132 Y HN 0.601 nan 8.280 nan 0.000 0.518 133 I N 2.485 123.262 120.570 0.345 0.000 2.740 133 I HA 0.625 4.795 4.170 -0.000 0.000 0.303 133 I C -2.798 173.109 176.117 -0.350 0.000 1.044 133 I CA -3.045 58.281 61.300 0.044 0.000 1.064 133 I CB 2.698 40.493 38.000 -0.341 0.000 1.249 133 I HN 0.264 nan 8.210 nan 0.000 0.433 134 P HA 0.085 nan 4.420 nan 0.000 0.279 134 P C 0.723 177.434 177.300 -0.982 0.000 1.318 134 P CA -0.175 61.925 63.100 -1.666 0.000 0.819 134 P CB 1.285 31.924 31.700 -1.769 0.000 0.927 135 S N 3.771 118.803 115.700 -1.113 0.000 2.407 135 S HA -0.256 4.214 4.470 -0.000 0.000 0.235 135 S C 1.502 175.672 174.600 -0.716 0.000 1.036 135 S CA 1.564 59.001 58.200 -1.271 0.000 1.013 135 S CB -1.221 60.627 63.200 -2.254 0.000 0.820 135 S HN 0.507 nan 8.310 nan 0.000 0.476 136 N N 0.381 118.791 118.700 -0.483 0.000 2.573 136 N HA -0.119 4.621 4.740 -0.000 0.000 0.187 136 N C 0.788 176.345 175.510 0.079 0.000 1.107 136 N CA 0.801 53.747 53.050 -0.174 0.000 0.918 136 N CB -0.803 37.611 38.487 -0.122 0.000 0.966 136 N HN 0.540 nan 8.380 nan 0.000 0.448 137 Y N 0.456 120.645 120.300 -0.185 0.000 2.457 137 Y HA 0.266 4.816 4.550 -0.000 0.000 0.263 137 Y C 1.056 176.956 175.900 0.000 0.000 1.164 137 Y CA -0.606 57.534 58.100 0.066 0.000 1.274 137 Y CB 0.327 38.850 38.460 0.104 0.000 1.097 137 Y HN 0.054 nan 8.280 nan 0.000 0.523 138 V N -2.706 117.213 119.914 0.008 0.000 3.158 138 V HA 1.033 5.153 4.120 -0.000 0.000 0.311 138 V C -0.726 175.442 176.094 0.124 0.000 1.181 138 V CA -1.139 61.183 62.300 0.036 0.000 1.054 138 V CB 1.519 33.343 31.823 0.001 0.000 1.085 138 V HN -0.087 nan 8.190 nan 0.000 0.446 139 A N 1.325 124.277 122.820 0.220 0.000 2.589 139 A HA 0.922 5.242 4.320 -0.000 0.000 0.296 139 A C -3.295 174.277 177.584 -0.021 0.000 1.062 139 A CA -1.504 50.623 52.037 0.150 0.000 0.686 139 A CB 1.436 20.447 19.000 0.019 0.000 1.282 139 A HN 0.737 nan 8.150 nan 0.000 0.404 140 P HA 0.240 nan 4.420 nan 0.000 0.267 140 P C 0.622 177.772 177.300 -0.250 0.000 1.201 140 P CA 0.028 62.754 63.100 -0.623 0.000 0.775 140 P CB 0.302 31.659 31.700 -0.572 0.000 0.854 141 V N 0.000 119.800 119.914 -0.190 0.000 2.409 141 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 141 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 141 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 141 V HN 0.000 nan 8.190 nan 0.000 0.556