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 1efn_1_A DATA FIRST_RESID 85 DATA SEQUENCE ALFVALYDYE AITEDDLSFH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 85 A C 0.000 177.681 177.584 0.162 0.000 1.274 85 A CA 0.000 52.087 52.037 0.084 0.000 0.836 85 A CB 0.000 19.030 19.000 0.050 0.000 0.831 86 L N -0.769 120.522 121.223 0.113 0.000 2.331 86 L HA 0.982 5.320 4.340 -0.003 0.000 0.275 86 L C -0.602 176.380 176.870 0.186 0.000 1.022 86 L CA -0.684 54.255 54.840 0.165 0.000 0.812 86 L CB 0.512 42.609 42.059 0.063 0.000 1.257 86 L HN 0.823 nan 8.230 nan 0.000 0.435 87 F N 1.084 121.099 119.950 0.108 0.000 2.611 87 F HA 0.856 5.383 4.527 -0.001 0.000 0.324 87 F C 0.053 175.934 175.800 0.135 0.000 1.061 87 F CA -0.761 57.321 58.000 0.137 0.000 0.954 87 F CB 2.313 41.440 39.000 0.212 0.000 1.301 87 F HN 0.571 nan 8.300 nan 0.000 0.482 88 V N 1.273 121.364 119.914 0.295 0.000 2.962 88 V HA 0.860 4.978 4.120 -0.003 0.000 0.313 88 V C -1.118 175.067 176.094 0.153 0.000 1.099 88 V CA -0.821 61.573 62.300 0.156 0.000 0.971 88 V CB 1.896 33.736 31.823 0.029 0.000 1.028 88 V HN 0.937 nan 8.190 nan 0.000 0.430 89 A N 5.327 128.214 122.820 0.113 0.000 2.362 89 A HA 0.548 4.867 4.320 -0.003 0.000 0.276 89 A C 0.634 178.204 177.584 -0.023 0.000 1.153 89 A CA -0.287 51.786 52.037 0.061 0.000 0.813 89 A CB 0.325 19.381 19.000 0.094 0.000 1.081 89 A HN 0.967 nan 8.150 nan 0.000 0.507 90 L N 1.403 122.506 121.223 -0.200 0.000 2.307 90 L HA 0.120 4.458 4.340 -0.003 0.000 0.211 90 L C -0.135 176.318 176.870 -0.695 0.000 1.099 90 L CA 0.674 55.164 54.840 -0.583 0.000 0.816 90 L CB -0.534 40.898 42.059 -1.045 0.000 0.952 90 L HN 0.773 nan 8.230 nan 0.000 0.455 91 Y N -1.955 118.423 120.300 0.129 0.000 2.677 91 Y HA 0.425 4.973 4.550 -0.002 0.000 0.334 91 Y C -0.299 175.868 175.900 0.444 0.000 1.154 91 Y CA -1.790 56.394 58.100 0.140 0.000 1.070 91 Y CB 0.333 38.699 38.460 -0.158 0.000 1.294 91 Y HN -0.237 nan 8.280 nan 0.000 0.475 92 D N -0.489 120.240 120.400 0.548 0.000 2.414 92 D HA 0.225 4.863 4.640 -0.003 0.000 0.259 92 D C -1.264 175.258 176.300 0.370 0.000 1.269 92 D CA 0.343 54.627 54.000 0.474 0.000 1.028 92 D CB 0.712 41.701 40.800 0.315 0.000 1.093 92 D HN 0.480 nan 8.370 nan 0.000 0.545 93 Y N -0.814 119.250 120.300 -0.395 0.000 2.624 93 Y HA 0.306 4.855 4.550 -0.003 0.000 0.334 93 Y C -1.700 173.925 175.900 -0.458 0.000 1.155 93 Y CA -0.777 56.949 58.100 -0.624 0.000 1.046 93 Y CB 1.769 39.346 38.460 -1.471 0.000 1.316 93 Y HN 0.153 nan 8.280 nan 0.000 0.457 94 E N 3.015 122.475 120.200 -1.233 0.000 2.409 94 E HA 0.577 4.925 4.350 -0.003 0.000 0.259 94 E C -1.379 174.597 176.600 -1.040 0.000 0.932 94 E CA -0.430 55.490 56.400 -0.800 0.000 0.809 94 E CB 1.300 30.754 29.700 -0.409 0.000 1.341 94 E HN 0.861 nan 8.360 nan 0.000 0.405 95 A N 3.527 125.876 122.820 -0.784 0.000 2.366 95 A HA 0.309 4.628 4.320 -0.003 0.000 0.249 95 A C 1.164 178.611 177.584 -0.229 0.000 1.084 95 A CA -0.198 51.583 52.037 -0.427 0.000 0.794 95 A CB 0.099 19.059 19.000 -0.067 0.000 1.034 95 A HN 0.714 nan 8.150 nan 0.000 0.491 96 I N -1.573 118.917 120.570 -0.133 0.000 3.928 96 I HA 0.325 4.493 4.170 -0.003 0.000 0.335 96 I C 0.388 176.466 176.117 -0.065 0.000 1.325 96 I CA 0.536 61.777 61.300 -0.098 0.000 1.107 96 I CB 0.018 37.966 38.000 -0.087 0.000 1.014 96 I HN 0.543 nan 8.210 nan 0.000 0.400 97 T N -0.825 113.702 114.554 -0.045 0.000 2.802 97 T HA 0.463 4.811 4.350 -0.003 0.000 0.311 97 T C 0.582 175.291 174.700 0.014 0.000 1.405 97 T CA 0.404 62.492 62.100 -0.019 0.000 1.016 97 T CB 1.713 70.565 68.868 -0.026 0.000 1.352 97 T HN 0.189 nan 8.240 nan 0.000 0.498 98 E N 0.515 120.729 120.200 0.023 0.000 2.358 98 E HA 0.008 4.356 4.350 -0.003 0.000 0.195 98 E C 1.248 177.894 176.600 0.077 0.000 1.010 98 E CA 1.322 57.749 56.400 0.045 0.000 0.856 98 E CB -0.490 29.230 29.700 0.034 0.000 0.795 98 E HN 0.759 nan 8.360 nan 0.000 0.504 99 D N 0.706 121.156 120.400 0.083 0.000 2.363 99 D HA 0.001 4.640 4.640 -0.003 0.000 0.220 99 D C -0.243 176.200 176.300 0.239 0.000 0.994 99 D CA 0.402 54.487 54.000 0.141 0.000 0.890 99 D CB 0.253 41.125 40.800 0.120 0.000 0.906 99 D HN 0.341 nan 8.370 nan 0.000 0.530 100 D N 0.101 120.621 120.400 0.199 0.000 2.449 100 D HA 0.395 5.034 4.640 -0.003 0.000 0.250 100 D C -0.605 175.856 176.300 0.268 0.000 1.050 100 D CA -0.626 53.550 54.000 0.292 0.000 1.024 100 D CB 1.901 42.867 40.800 0.277 0.000 1.218 100 D HN -0.175 nan 8.370 nan 0.000 0.566 101 L N 0.733 122.171 121.223 0.358 0.000 2.342 101 L HA 0.341 4.679 4.340 -0.003 0.000 0.276 101 L C -0.381 176.737 176.870 0.412 0.000 0.997 101 L CA -0.192 54.858 54.840 0.350 0.000 0.838 101 L CB 1.213 43.486 42.059 0.356 0.000 1.224 101 L HN 0.169 nan 8.230 nan 0.000 0.416 102 S N 3.986 119.802 115.700 0.193 0.000 2.608 102 S HA 0.781 5.249 4.470 -0.003 0.000 0.261 102 S C -0.561 174.135 174.600 0.160 0.000 1.314 102 S CA -0.016 58.159 58.200 -0.042 0.000 0.992 102 S CB 0.647 63.763 63.200 -0.139 0.000 0.935 102 S HN 0.516 nan 8.310 nan 0.000 0.564 103 F N -1.882 118.102 119.950 0.055 0.000 3.194 103 F HA 0.588 5.114 4.527 -0.002 0.000 0.327 103 F C -1.079 174.637 175.800 -0.140 0.000 1.141 103 F CA -1.291 56.739 58.000 0.051 0.000 0.862 103 F CB 0.687 39.950 39.000 0.438 0.000 1.447 103 F HN 0.567 nan 8.300 nan 0.000 0.479 104 H N -0.828 118.607 119.070 0.608 0.000 2.855 104 H HA 0.477 5.032 4.556 -0.003 0.000 0.363 104 H C -1.223 174.349 175.328 0.407 0.000 1.185 104 H CA -1.332 54.954 56.048 0.397 0.000 1.174 104 H CB 1.905 31.796 29.762 0.216 0.000 1.857 104 H HN 0.733 nan 8.280 nan 0.000 0.565 105 K N 0.666 121.321 120.400 0.425 0.000 2.447 105 K HA 0.168 4.486 4.320 -0.003 0.000 0.281 105 K C 0.611 177.306 176.600 0.159 0.000 1.031 105 K CA 1.126 57.567 56.287 0.257 0.000 1.019 105 K CB -0.110 32.491 32.500 0.168 0.000 0.918 105 K HN 0.935 nan 8.250 nan 0.000 0.476 106 G N 2.832 111.689 108.800 0.094 0.000 2.213 106 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.236 106 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.236 106 G C -0.005 174.886 174.900 -0.016 0.000 0.991 106 G CA 0.226 45.343 45.100 0.030 0.000 0.629 106 G HN 0.711 nan 8.290 nan 0.000 0.517 107 E N 1.427 121.616 120.200 -0.017 0.000 2.414 107 E HA 0.493 4.841 4.350 -0.003 0.000 0.263 107 E C 0.807 177.112 176.600 -0.493 0.000 1.000 107 E CA 0.614 56.875 56.400 -0.232 0.000 0.914 107 E CB 0.257 29.821 29.700 -0.227 0.000 0.948 107 E HN 0.736 nan 8.360 nan 0.000 0.444 108 K N 3.025 123.113 120.400 -0.520 0.000 2.087 108 K HA 0.519 4.837 4.320 -0.003 0.000 0.255 108 K C -1.030 175.105 176.600 -0.775 0.000 0.988 108 K CA -0.114 55.923 56.287 -0.415 0.000 0.915 108 K CB 0.586 32.975 32.500 -0.185 0.000 1.043 108 K HN 0.419 nan 8.250 nan 0.000 0.457 109 F N -0.517 119.453 119.950 0.034 0.000 2.626 109 F HA 0.414 4.939 4.527 -0.003 0.000 0.311 109 F C 0.186 176.035 175.800 0.081 0.000 1.088 109 F CA -0.721 57.300 58.000 0.035 0.000 0.949 109 F CB 2.921 41.919 39.000 -0.003 0.000 1.322 109 F HN 0.530 nan 8.300 nan 0.000 0.461 110 Q N 2.880 122.833 119.800 0.255 0.000 2.339 110 Q HA 0.402 4.740 4.340 -0.003 0.000 0.268 110 Q C -1.283 174.786 176.000 0.115 0.000 1.027 110 Q CA -0.689 55.209 55.803 0.159 0.000 0.759 110 Q CB 1.093 29.886 28.738 0.091 0.000 1.244 110 Q HN 0.529 nan 8.270 nan 0.000 0.464 111 I N 5.181 125.791 120.570 0.067 0.000 2.471 111 I HA -0.033 4.136 4.170 -0.003 0.000 0.294 111 I C 1.551 177.608 176.117 -0.100 0.000 1.123 111 I CA 0.472 61.726 61.300 -0.076 0.000 1.336 111 I CB -0.514 37.302 38.000 -0.307 0.000 1.430 111 I HN 0.662 nan 8.210 nan 0.000 0.533 112 L N 5.355 126.530 121.223 -0.080 0.000 2.552 112 L HA 0.156 4.494 4.340 -0.003 0.000 0.227 112 L C 0.828 177.627 176.870 -0.118 0.000 1.146 112 L CA 1.026 55.817 54.840 -0.082 0.000 0.858 112 L CB -1.092 40.928 42.059 -0.065 0.000 0.969 112 L HN 0.802 nan 8.230 nan 0.000 0.451 113 N N -1.781 116.812 118.700 -0.178 0.000 3.993 113 N HA 0.255 4.993 4.740 -0.003 0.000 0.204 113 N C -0.193 175.111 175.510 -0.343 0.000 1.071 113 N CA 0.453 53.384 53.050 -0.198 0.000 1.076 113 N CB 0.962 39.388 38.487 -0.101 0.000 1.644 113 N HN 0.181 nan 8.380 nan 0.000 0.650 114 S N 0.209 115.628 115.700 -0.468 0.000 2.993 114 S HA 0.309 4.777 4.470 -0.003 0.000 0.257 114 S C 0.910 175.323 174.600 -0.312 0.000 0.997 114 S CA 0.408 58.117 58.200 -0.818 0.000 1.191 114 S CB -0.230 61.905 63.200 -1.776 0.000 1.143 114 S HN 0.673 nan 8.310 nan 0.000 0.655 115 S N 1.312 116.921 115.700 -0.152 0.000 2.556 115 S HA 0.351 4.819 4.470 -0.003 0.000 0.216 115 S C 1.439 176.053 174.600 0.023 0.000 0.970 115 S CA 0.184 58.355 58.200 -0.049 0.000 0.912 115 S CB -0.225 62.944 63.200 -0.052 0.000 0.790 115 S HN 0.542 nan 8.310 nan 0.000 0.504 116 E N 0.307 120.547 120.200 0.067 0.000 2.122 116 E HA 0.297 4.645 4.350 -0.003 0.000 0.190 116 E C 1.058 177.742 176.600 0.141 0.000 0.977 116 E CA 0.851 57.320 56.400 0.115 0.000 0.820 116 E CB 0.217 30.028 29.700 0.184 0.000 0.770 116 E HN 0.564 nan 8.360 nan 0.000 0.462 117 G N -0.220 108.704 108.800 0.207 0.000 2.399 117 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.256 117 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.256 117 G C -0.790 174.304 174.900 0.324 0.000 1.236 117 G CA 0.005 45.236 45.100 0.218 0.000 0.914 117 G HN 0.042 nan 8.290 nan 0.000 0.482 118 D N -0.592 119.947 120.400 0.231 0.000 2.349 118 D HA 0.094 4.732 4.640 -0.003 0.000 0.215 118 D C -0.274 175.954 176.300 -0.119 0.000 1.016 118 D CA 0.480 54.523 54.000 0.072 0.000 0.870 118 D CB 0.295 41.083 40.800 -0.021 0.000 0.917 118 D HN 0.218 nan 8.370 nan 0.000 0.524 119 W N 1.275 122.587 121.300 0.019 0.000 2.282 119 W HA 0.211 4.870 4.660 -0.002 0.000 0.322 119 W C -0.266 176.442 176.519 0.314 0.000 1.011 119 W CA -1.018 56.329 57.345 0.004 0.000 1.392 119 W CB 0.500 29.936 29.460 -0.039 0.000 1.215 119 W HN -0.199 nan 8.180 nan 0.000 0.394 120 W N 1.780 123.169 121.300 0.149 0.000 2.237 120 W HA 0.482 5.140 4.660 -0.004 0.000 0.335 120 W C 0.483 177.007 176.519 0.008 0.000 1.230 120 W CA -1.318 56.062 57.345 0.057 0.000 1.253 120 W CB -0.242 29.125 29.460 -0.156 0.000 1.129 120 W HN 0.320 nan 8.180 nan 0.000 0.590 121 E N 0.692 120.913 120.200 0.034 0.000 2.227 121 E HA 0.722 5.070 4.350 -0.003 0.000 0.282 121 E C -0.722 175.802 176.600 -0.126 0.000 1.015 121 E CA -0.408 55.783 56.400 -0.348 0.000 0.823 121 E CB 1.565 30.938 29.700 -0.545 0.000 1.081 121 E HN 0.673 nan 8.360 nan 0.000 0.396 122 A N 2.095 124.865 122.820 -0.084 0.000 2.602 122 A HA 0.862 5.180 4.320 -0.003 0.000 0.290 122 A C -0.597 177.043 177.584 0.094 0.000 1.114 122 A CA -0.698 51.344 52.037 0.010 0.000 0.683 122 A CB 1.602 20.607 19.000 0.007 0.000 1.281 122 A HN 0.645 nan 8.150 nan 0.000 0.416 123 R N 0.708 121.308 120.500 0.166 0.000 2.393 123 R HA 0.525 4.864 4.340 -0.003 0.000 0.315 123 R C -0.494 175.955 176.300 0.249 0.000 0.952 123 R CA -0.082 56.121 56.100 0.172 0.000 0.842 123 R CB 1.442 31.795 30.300 0.088 0.000 1.163 123 R HN 0.833 nan 8.270 nan 0.000 0.450 124 S N 3.475 119.322 115.700 0.246 0.000 2.465 124 S HA 0.113 4.581 4.470 -0.003 0.000 0.280 124 S C 1.713 176.283 174.600 -0.050 0.000 1.232 124 S CA -0.012 58.215 58.200 0.045 0.000 1.066 124 S CB 0.548 63.814 63.200 0.110 0.000 0.929 124 S HN 0.583 nan 8.310 nan 0.000 0.494 125 L N 5.069 126.201 121.223 -0.151 0.000 2.093 125 L HA 0.057 4.396 4.340 -0.003 0.000 0.208 125 L C 2.551 179.374 176.870 -0.078 0.000 1.085 125 L CA 2.395 57.183 54.840 -0.088 0.000 0.755 125 L CB -2.221 39.778 42.059 -0.099 0.000 0.904 125 L HN 0.910 nan 8.230 nan 0.000 0.435 126 T N -0.774 113.705 114.554 -0.125 0.000 3.227 126 T HA 0.097 4.445 4.350 -0.003 0.000 0.257 126 T C 1.408 176.102 174.700 -0.010 0.000 1.162 126 T CA 1.429 63.490 62.100 -0.065 0.000 1.051 126 T CB -0.592 68.229 68.868 -0.078 0.000 0.953 126 T HN 0.941 nan 8.240 nan 0.000 0.535 127 T N -3.416 111.140 114.554 0.003 0.000 3.200 127 T HA 0.388 4.736 4.350 -0.003 0.000 0.259 127 T C 1.388 176.110 174.700 0.037 0.000 0.855 127 T CA 0.499 62.620 62.100 0.035 0.000 0.865 127 T CB -0.142 68.767 68.868 0.067 0.000 1.270 127 T HN 0.465 nan 8.240 nan 0.000 0.563 128 G N 0.881 109.702 108.800 0.035 0.000 2.291 128 G HA2 0.304 4.262 3.960 -0.003 0.000 0.271 128 G HA3 0.304 4.262 3.960 -0.003 0.000 0.271 128 G C -0.189 174.743 174.900 0.053 0.000 1.099 128 G CA 0.730 45.852 45.100 0.037 0.000 0.919 128 G HN 1.314 nan 8.290 nan 0.000 0.496 129 E N -0.836 119.411 120.200 0.079 0.000 2.317 129 E HA 0.925 5.273 4.350 -0.003 0.000 0.270 129 E C 0.067 176.734 176.600 0.112 0.000 0.885 129 E CA -0.109 56.345 56.400 0.091 0.000 0.760 129 E CB 1.619 31.383 29.700 0.106 0.000 1.227 129 E HN 1.620 nan 8.360 nan 0.000 0.434 130 T N -1.607 112.996 114.554 0.082 0.000 2.885 130 T HA 0.924 5.272 4.350 -0.003 0.000 0.285 130 T C 0.453 175.187 174.700 0.056 0.000 1.019 130 T CA -0.208 61.929 62.100 0.062 0.000 1.010 130 T CB 1.629 70.503 68.868 0.011 0.000 1.022 130 T HN 1.680 nan 8.240 nan 0.000 0.466 131 G N 0.570 109.388 108.800 0.031 0.000 2.368 131 G HA2 0.468 4.426 3.960 -0.003 0.000 0.293 131 G HA3 0.468 4.426 3.960 -0.003 0.000 0.293 131 G C -1.881 173.035 174.900 0.027 0.000 1.467 131 G CA -1.043 44.091 45.100 0.057 0.000 0.804 131 G HN 0.669 nan 8.290 nan 0.000 0.535 132 Y N -0.366 120.029 120.300 0.159 0.000 2.314 132 Y HA 0.598 5.147 4.550 -0.003 0.000 0.334 132 Y C 1.282 177.342 175.900 0.267 0.000 1.266 132 Y CA 0.391 58.621 58.100 0.218 0.000 1.391 132 Y CB 1.061 39.660 38.460 0.232 0.000 1.306 132 Y HN 0.607 nan 8.280 nan 0.000 0.558 133 I N -0.873 119.899 120.570 0.337 0.000 2.913 133 I HA 0.551 4.720 4.170 -0.003 0.000 0.302 133 I C -3.122 172.632 176.117 -0.605 0.000 1.246 133 I CA -3.166 58.094 61.300 -0.067 0.000 1.010 133 I CB 2.527 40.387 38.000 -0.232 0.000 1.259 133 I HN 0.190 nan 8.210 nan 0.000 0.434 134 P HA 0.158 nan 4.420 nan 0.000 0.275 134 P C 0.733 177.449 177.300 -0.975 0.000 1.276 134 P CA -0.256 61.861 63.100 -1.639 0.000 0.782 134 P CB 1.201 31.890 31.700 -1.684 0.000 0.851 135 S N 3.547 118.585 115.700 -1.105 0.000 2.387 135 S HA -0.273 4.195 4.470 -0.003 0.000 0.230 135 S C 1.434 175.585 174.600 -0.747 0.000 1.035 135 S CA 1.781 59.165 58.200 -1.359 0.000 1.014 135 S CB -1.352 60.666 63.200 -1.970 0.000 0.836 135 S HN 0.515 nan 8.310 nan 0.000 0.466 136 N N 0.104 118.535 118.700 -0.448 0.000 2.571 136 N HA -0.047 4.691 4.740 -0.003 0.000 0.189 136 N C 0.819 176.399 175.510 0.118 0.000 1.154 136 N CA 0.580 53.548 53.050 -0.136 0.000 0.907 136 N CB -0.734 37.703 38.487 -0.084 0.000 0.977 136 N HN 0.514 nan 8.380 nan 0.000 0.449 137 Y N 0.132 120.346 120.300 -0.143 0.000 2.497 137 Y HA 0.258 4.807 4.550 -0.002 0.000 0.265 137 Y C 0.766 176.670 175.900 0.006 0.000 1.111 137 Y CA -0.419 57.767 58.100 0.144 0.000 1.288 137 Y CB 0.421 38.998 38.460 0.194 0.000 1.082 137 Y HN 0.076 nan 8.280 nan 0.000 0.536 138 V N -1.582 118.332 119.914 -0.000 0.000 2.628 138 V HA 0.973 5.091 4.120 -0.003 0.000 0.306 138 V C -0.288 175.900 176.094 0.155 0.000 1.045 138 V CA -1.294 61.011 62.300 0.009 0.000 0.905 138 V CB 1.209 32.973 31.823 -0.098 0.000 0.997 138 V HN -0.015 nan 8.190 nan 0.000 0.436 139 A N 4.154 127.105 122.820 0.218 0.000 2.430 139 A HA 1.013 5.332 4.320 -0.003 0.000 0.300 139 A C -3.011 174.606 177.584 0.055 0.000 1.124 139 A CA -2.286 49.870 52.037 0.199 0.000 0.766 139 A CB 1.676 20.689 19.000 0.023 0.000 1.328 139 A HN 0.738 nan 8.150 nan 0.000 0.424 140 P HA 0.115 nan 4.420 nan 0.000 0.265 140 P C 0.409 177.518 177.300 -0.319 0.000 1.187 140 P CA 0.220 62.840 63.100 -0.801 0.000 0.766 140 P CB 0.501 31.823 31.700 -0.630 0.000 0.820 141 V N 0.000 119.765 119.914 -0.248 0.000 2.409 141 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 141 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 141 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 141 V HN 0.000 nan 8.190 nan 0.000 0.556