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 3h0f_1_A DATA FIRST_RESID 84 DATA SEQUENCE VTLFVALYDY EAWTEDDLSF HKGEKFQILN SSEGDWWEAR SLTTGETGYI DATA SEQUENCE PSNYVAPVD 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 84 V HA 0.000 nan 4.120 nan 0.000 0.244 84 V C 0.000 176.109 176.094 0.025 0.000 1.182 84 V CA 0.000 62.311 62.300 0.019 0.000 1.235 84 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 85 T N 4.519 119.101 114.554 0.047 0.000 2.794 85 T HA 0.588 4.944 4.350 0.010 0.000 0.296 85 T C -0.361 174.427 174.700 0.146 0.000 0.949 85 T CA -0.131 62.005 62.100 0.061 0.000 1.101 85 T CB 0.707 69.610 68.868 0.058 0.000 0.905 85 T HN 0.364 nan 8.240 nan 0.000 0.516 86 L N 4.220 125.474 121.223 0.051 0.000 2.276 86 L HA 0.505 4.851 4.340 0.010 0.000 0.286 86 L C -0.535 176.344 176.870 0.015 0.000 1.061 86 L CA -0.060 54.839 54.840 0.098 0.000 0.807 86 L CB 0.142 42.212 42.059 0.018 0.000 1.177 86 L HN 0.520 nan 8.230 nan 0.000 0.429 87 F N 2.616 122.635 119.950 0.114 0.000 2.507 87 F HA 0.613 5.152 4.527 0.021 0.000 0.327 87 F C 0.190 176.087 175.800 0.162 0.000 1.068 87 F CA -0.804 57.282 58.000 0.142 0.000 0.965 87 F CB 1.857 40.970 39.000 0.189 0.000 1.192 87 F HN 0.097 nan 8.300 nan 0.000 0.476 88 V N 2.240 122.299 119.914 0.242 0.000 2.581 88 V HA 0.819 4.944 4.120 0.010 0.000 0.303 88 V C -0.521 175.675 176.094 0.171 0.000 1.041 88 V CA -0.817 61.572 62.300 0.149 0.000 0.907 88 V CB 1.524 33.371 31.823 0.040 0.000 0.994 88 V HN 0.911 nan 8.190 nan 0.000 0.442 89 A N 5.999 128.921 122.820 0.169 0.000 2.409 89 A HA 0.498 4.824 4.320 0.010 0.000 0.267 89 A C 0.655 178.275 177.584 0.060 0.000 1.127 89 A CA -0.221 51.917 52.037 0.168 0.000 0.795 89 A CB 0.323 19.496 19.000 0.288 0.000 1.061 89 A HN 0.972 nan 8.150 nan 0.000 0.502 90 L N 1.479 122.624 121.223 -0.131 0.000 2.270 90 L HA 0.104 4.450 4.340 0.010 0.000 0.210 90 L C -0.252 176.270 176.870 -0.580 0.000 1.104 90 L CA 0.734 55.265 54.840 -0.516 0.000 0.804 90 L CB -0.318 41.126 42.059 -1.025 0.000 0.937 90 L HN 0.776 nan 8.230 nan 0.000 0.450 91 Y N -2.227 118.180 120.300 0.178 0.000 2.644 91 Y HA 0.392 4.947 4.550 0.008 0.000 0.338 91 Y C -0.572 175.558 175.900 0.383 0.000 1.119 91 Y CA -2.085 56.113 58.100 0.164 0.000 1.060 91 Y CB 0.373 38.772 38.460 -0.101 0.000 1.294 91 Y HN -0.248 nan 8.280 nan 0.000 0.472 92 D N 0.403 121.082 120.400 0.465 0.000 2.372 92 D HA 0.243 4.889 4.640 0.010 0.000 0.243 92 D C -1.442 175.041 176.300 0.304 0.000 1.121 92 D CA 0.599 54.808 54.000 0.350 0.000 0.898 92 D CB 0.494 41.466 40.800 0.286 0.000 1.202 92 D HN 0.472 nan 8.370 nan 0.000 0.428 93 Y N 0.600 120.749 120.300 -0.252 0.000 2.433 93 Y HA 0.299 4.855 4.550 0.010 0.000 0.337 93 Y C -1.381 174.295 175.900 -0.374 0.000 1.026 93 Y CA -0.972 56.883 58.100 -0.408 0.000 1.037 93 Y CB 1.563 39.430 38.460 -0.988 0.000 1.245 93 Y HN 0.340 nan 8.280 nan 0.000 0.443 94 E N 4.766 124.465 120.200 -0.835 0.000 2.145 94 E HA 0.741 5.097 4.350 0.010 0.000 0.270 94 E C -0.971 175.189 176.600 -0.734 0.000 0.906 94 E CA -0.878 55.173 56.400 -0.581 0.000 0.761 94 E CB 1.323 30.854 29.700 -0.281 0.000 1.116 94 E HN 0.879 nan 8.360 nan 0.000 0.408 95 A N 4.633 127.217 122.820 -0.393 0.000 2.466 95 A HA 0.139 4.465 4.320 0.010 0.000 0.238 95 A C 0.147 177.782 177.584 0.085 0.000 1.074 95 A CA 0.116 52.081 52.037 -0.121 0.000 0.774 95 A CB 0.008 19.003 19.000 -0.008 0.000 1.015 95 A HN 0.946 nan 8.150 nan 0.000 0.498 96 W N 0.416 121.648 121.300 -0.113 0.000 1.526 96 W HA 0.265 4.940 4.660 0.025 0.000 0.218 96 W C -0.462 176.022 176.519 -0.060 0.000 0.797 96 W CA 0.453 57.748 57.345 -0.083 0.000 0.997 96 W CB -0.932 28.479 29.460 -0.082 0.000 0.926 96 W HN 0.522 nan 8.180 nan 0.000 0.483 97 T N 1.808 116.086 114.554 -0.460 0.000 2.718 97 T HA 0.191 4.547 4.350 0.010 0.000 0.267 97 T C 1.086 175.623 174.700 -0.272 0.000 0.957 97 T CA 0.066 61.857 62.100 -0.514 0.000 1.025 97 T CB 2.366 70.721 68.868 -0.855 0.000 1.355 97 T HN 0.024 nan 8.240 nan 0.000 0.572 98 E N 0.036 120.092 120.200 -0.240 0.000 2.415 98 E HA 0.095 4.451 4.350 0.010 0.000 0.197 98 E C 0.103 176.650 176.600 -0.088 0.000 1.007 98 E CA 0.420 56.741 56.400 -0.131 0.000 0.890 98 E CB 0.261 29.898 29.700 -0.105 0.000 0.891 98 E HN 0.338 nan 8.360 nan 0.000 0.496 99 D N 1.822 122.151 120.400 -0.118 0.000 2.433 99 D HA -0.006 4.640 4.640 0.010 0.000 0.211 99 D C -0.092 176.267 176.300 0.099 0.000 1.114 99 D CA 0.167 54.177 54.000 0.016 0.000 0.837 99 D CB 0.228 41.053 40.800 0.043 0.000 0.984 99 D HN 0.258 nan 8.370 nan 0.000 0.505 100 D N 0.808 121.206 120.400 -0.003 0.000 2.329 100 D HA 0.248 4.894 4.640 0.010 0.000 0.246 100 D C -0.051 176.372 176.300 0.204 0.000 1.111 100 D CA -0.625 53.459 54.000 0.139 0.000 0.941 100 D CB 1.697 42.578 40.800 0.135 0.000 1.169 100 D HN -0.133 nan 8.370 nan 0.000 0.441 101 L N 0.446 121.868 121.223 0.332 0.000 2.322 101 L HA 0.386 4.732 4.340 0.010 0.000 0.281 101 L C -0.524 176.609 176.870 0.438 0.000 1.014 101 L CA -0.339 54.707 54.840 0.342 0.000 0.815 101 L CB 1.782 44.060 42.059 0.364 0.000 1.247 101 L HN 0.372 nan 8.230 nan 0.000 0.421 102 S N 4.915 120.756 115.700 0.235 0.000 2.548 102 S HA 0.693 5.169 4.470 0.010 0.000 0.277 102 S C -0.663 174.021 174.600 0.140 0.000 1.315 102 S CA -0.161 58.067 58.200 0.046 0.000 1.050 102 S CB 0.186 63.359 63.200 -0.044 0.000 0.918 102 S HN 0.488 nan 8.310 nan 0.000 0.497 103 F N -0.315 119.673 119.950 0.063 0.000 2.779 103 F HA 0.626 5.155 4.527 0.005 0.000 0.316 103 F C -0.794 174.916 175.800 -0.151 0.000 1.164 103 F CA -1.186 56.828 58.000 0.024 0.000 0.924 103 F CB 0.968 40.207 39.000 0.399 0.000 1.348 103 F HN 0.402 nan 8.300 nan 0.000 0.467 104 H N -0.217 119.175 119.070 0.536 0.000 2.855 104 H HA 0.385 4.949 4.556 0.012 0.000 0.363 104 H C -1.108 174.453 175.328 0.388 0.000 1.185 104 H CA -1.136 55.124 56.048 0.353 0.000 1.174 104 H CB 2.209 32.094 29.762 0.205 0.000 1.857 104 H HN 0.720 nan 8.280 nan 0.000 0.565 105 K N 0.312 120.969 120.400 0.429 0.000 2.472 105 K HA 0.105 4.431 4.320 0.010 0.000 0.280 105 K C 0.779 177.500 176.600 0.202 0.000 1.028 105 K CA 1.270 57.725 56.287 0.281 0.000 1.045 105 K CB -0.172 32.448 32.500 0.201 0.000 0.902 105 K HN 0.933 nan 8.250 nan 0.000 0.478 106 G N 2.929 111.817 108.800 0.146 0.000 2.232 106 G HA2 -0.231 3.734 3.960 0.010 0.000 0.226 106 G HA3 -0.231 3.734 3.960 0.010 0.000 0.226 106 G C -0.367 174.551 174.900 0.031 0.000 0.996 106 G CA -0.081 45.065 45.100 0.076 0.000 0.626 106 G HN 0.691 nan 8.290 nan 0.000 0.509 107 E N 1.229 121.448 120.200 0.031 0.000 2.437 107 E HA 0.337 4.693 4.350 0.010 0.000 0.263 107 E C 0.118 176.527 176.600 -0.318 0.000 1.030 107 E CA 0.537 56.839 56.400 -0.163 0.000 0.934 107 E CB 0.536 30.083 29.700 -0.256 0.000 0.943 107 E HN 0.447 nan 8.360 nan 0.000 0.444 108 K N 1.524 121.693 120.400 -0.385 0.000 2.208 108 K HA 0.556 4.882 4.320 0.010 0.000 0.247 108 K C -0.895 175.388 176.600 -0.528 0.000 0.953 108 K CA -0.586 55.522 56.287 -0.299 0.000 0.837 108 K CB 1.079 33.519 32.500 -0.100 0.000 1.131 108 K HN 0.258 nan 8.250 nan 0.000 0.431 109 F N 0.534 120.507 119.950 0.039 0.000 2.565 109 F HA 0.269 4.806 4.527 0.017 0.000 0.313 109 F C -0.134 175.712 175.800 0.077 0.000 1.091 109 F CA -0.811 57.212 58.000 0.037 0.000 0.915 109 F CB 2.172 41.179 39.000 0.012 0.000 1.208 109 F HN 0.301 nan 8.300 nan 0.000 0.453 110 Q N 3.285 123.227 119.800 0.237 0.000 2.303 110 Q HA 0.412 4.758 4.340 0.010 0.000 0.257 110 Q C -0.978 175.094 176.000 0.119 0.000 0.941 110 Q CA -0.654 55.240 55.803 0.153 0.000 0.931 110 Q CB 0.954 29.741 28.738 0.083 0.000 1.215 110 Q HN 0.465 nan 8.270 nan 0.000 0.437 111 I N 6.743 127.348 120.570 0.058 0.000 2.308 111 I HA -0.019 4.157 4.170 0.010 0.000 0.293 111 I C 0.991 177.041 176.117 -0.112 0.000 1.078 111 I CA 0.321 61.566 61.300 -0.092 0.000 1.292 111 I CB 0.427 38.232 38.000 -0.325 0.000 1.423 111 I HN 0.793 nan 8.210 nan 0.000 0.493 112 L N 4.834 125.999 121.223 -0.097 0.000 2.179 112 L HA 0.078 4.424 4.340 0.010 0.000 0.208 112 L C 0.868 177.664 176.870 -0.122 0.000 1.096 112 L CA 0.811 55.597 54.840 -0.090 0.000 0.779 112 L CB -0.228 41.787 42.059 -0.073 0.000 0.922 112 L HN 0.617 nan 8.230 nan 0.000 0.443 113 N N -0.447 118.154 118.700 -0.164 0.000 2.572 113 N HA 0.071 4.817 4.740 0.010 0.000 0.287 113 N C -0.665 174.708 175.510 -0.227 0.000 1.136 113 N CA 0.083 53.042 53.050 -0.152 0.000 0.900 113 N CB 1.752 40.192 38.487 -0.079 0.000 1.484 113 N HN -0.064 nan 8.380 nan 0.000 0.526 114 S N 0.802 116.279 115.700 -0.372 0.000 2.592 114 S HA 0.101 4.577 4.470 0.010 0.000 0.243 114 S C 0.869 175.296 174.600 -0.288 0.000 1.160 114 S CA -0.225 57.538 58.200 -0.728 0.000 1.145 114 S CB -0.447 61.953 63.200 -1.333 0.000 0.909 114 S HN 0.412 nan 8.310 nan 0.000 0.487 115 S N -0.183 115.491 115.700 -0.043 0.000 2.556 115 S HA 0.265 4.741 4.470 0.010 0.000 0.216 115 S C 0.687 175.362 174.600 0.125 0.000 0.970 115 S CA -0.147 58.072 58.200 0.031 0.000 0.912 115 S CB -0.063 63.145 63.200 0.013 0.000 0.790 115 S HN 0.412 nan 8.310 nan 0.000 0.504 116 E N 0.813 121.152 120.200 0.232 0.000 2.496 116 E HA 0.443 4.799 4.350 0.010 0.000 0.202 116 E C 1.309 178.055 176.600 0.244 0.000 1.021 116 E CA 0.307 56.846 56.400 0.231 0.000 1.015 116 E CB -0.016 29.836 29.700 0.253 0.000 1.102 116 E HN 0.499 nan 8.360 nan 0.000 0.452 117 G N 1.032 109.999 108.800 0.278 0.000 5.260 117 G HA2 -0.538 3.428 3.960 0.010 0.000 0.276 117 G HA3 -0.538 3.428 3.960 0.010 0.000 0.276 117 G C 1.018 175.938 174.900 0.033 0.000 1.357 117 G CA 0.999 46.215 45.100 0.192 0.000 1.008 117 G HN 0.498 nan 8.290 nan 0.000 0.777 118 D N -0.393 119.966 120.400 -0.068 0.000 2.259 118 D HA 0.227 4.873 4.640 0.010 0.000 0.216 118 D C 0.756 176.670 176.300 -0.643 0.000 0.961 118 D CA 0.565 54.336 54.000 -0.382 0.000 0.878 118 D CB 0.015 40.603 40.800 -0.353 0.000 1.009 118 D HN 0.538 nan 8.370 nan 0.000 0.490 119 W N 0.670 121.913 121.300 -0.096 0.000 2.349 119 W HA 0.411 5.073 4.660 0.003 0.000 0.309 119 W C -0.689 175.999 176.519 0.282 0.000 1.083 119 W CA -1.020 56.325 57.345 -0.000 0.000 1.224 119 W CB 0.820 30.282 29.460 0.003 0.000 1.256 119 W HN -0.149 nan 8.180 nan 0.000 0.461 120 W N 2.164 123.580 121.300 0.194 0.000 2.666 120 W HA 0.343 4.995 4.660 -0.014 0.000 0.334 120 W C -0.079 176.366 176.519 -0.124 0.000 1.051 120 W CA -2.156 55.205 57.345 0.026 0.000 1.224 120 W CB 0.889 30.242 29.460 -0.179 0.000 1.405 120 W HN 0.256 nan 8.180 nan 0.000 0.513 121 E N 1.475 121.627 120.200 -0.080 0.000 2.223 121 E HA 0.507 4.863 4.350 0.010 0.000 0.282 121 E C -0.549 175.953 176.600 -0.164 0.000 1.046 121 E CA 0.065 56.240 56.400 -0.375 0.000 0.857 121 E CB 0.708 30.122 29.700 -0.476 0.000 1.055 121 E HN 0.457 nan 8.360 nan 0.000 0.409 122 A N 4.918 127.663 122.820 -0.125 0.000 2.469 122 A HA 0.628 4.954 4.320 0.010 0.000 0.299 122 A C -0.987 176.652 177.584 0.093 0.000 1.098 122 A CA -0.760 51.271 52.037 -0.009 0.000 0.737 122 A CB 1.746 20.672 19.000 -0.124 0.000 1.312 122 A HN 0.630 nan 8.150 nan 0.000 0.414 123 R N 0.816 121.424 120.500 0.180 0.000 2.534 123 R HA 0.519 4.865 4.340 0.010 0.000 0.301 123 R C -0.733 175.709 176.300 0.236 0.000 0.961 123 R CA -0.175 56.029 56.100 0.172 0.000 0.871 123 R CB 1.783 32.134 30.300 0.085 0.000 1.170 123 R HN 0.787 nan 8.270 nan 0.000 0.446 124 S N 4.429 120.224 115.700 0.157 0.000 2.465 124 S HA 0.170 4.646 4.470 0.010 0.000 0.279 124 S C 1.586 176.127 174.600 -0.099 0.000 1.201 124 S CA -0.626 57.496 58.200 -0.129 0.000 1.053 124 S CB 0.597 63.719 63.200 -0.129 0.000 0.953 124 S HN 0.657 nan 8.310 nan 0.000 0.488 125 L N 4.271 125.403 121.223 -0.151 0.000 2.275 125 L HA -0.044 4.302 4.340 0.010 0.000 0.215 125 L C 2.426 179.251 176.870 -0.075 0.000 1.119 125 L CA 0.866 55.656 54.840 -0.083 0.000 0.790 125 L CB -1.025 40.991 42.059 -0.071 0.000 0.919 125 L HN 0.632 nan 8.230 nan 0.000 0.443 126 T N -1.071 113.417 114.554 -0.110 0.000 2.732 126 T HA -0.131 4.225 4.350 0.010 0.000 0.261 126 T C 1.882 176.576 174.700 -0.009 0.000 1.040 126 T CA 2.007 64.075 62.100 -0.053 0.000 1.145 126 T CB -0.220 68.615 68.868 -0.054 0.000 0.866 126 T HN 0.506 nan 8.240 nan 0.000 0.427 127 T N -1.534 113.022 114.554 0.002 0.000 3.040 127 T HA 0.420 4.776 4.350 0.010 0.000 0.250 127 T C 1.597 176.318 174.700 0.035 0.000 1.058 127 T CA 0.667 62.790 62.100 0.038 0.000 0.988 127 T CB 0.047 68.959 68.868 0.073 0.000 0.993 127 T HN 0.559 nan 8.240 nan 0.000 0.519 128 G N 1.092 109.905 108.800 0.021 0.000 2.221 128 G HA2 -0.206 3.760 3.960 0.010 0.000 0.265 128 G HA3 -0.206 3.760 3.960 0.010 0.000 0.265 128 G C -0.335 174.592 174.900 0.045 0.000 1.041 128 G CA 0.243 45.359 45.100 0.026 0.000 0.807 128 G HN 0.676 nan 8.290 nan 0.000 0.502 129 E N -0.792 119.449 120.200 0.069 0.000 2.320 129 E HA 0.692 5.048 4.350 0.010 0.000 0.264 129 E C -0.520 176.147 176.600 0.111 0.000 0.923 129 E CA -0.657 55.795 56.400 0.087 0.000 0.796 129 E CB 1.687 31.449 29.700 0.103 0.000 1.262 129 E HN 0.110 nan 8.360 nan 0.000 0.428 130 T N 0.397 115.004 114.554 0.088 0.000 2.861 130 T HA 0.731 5.087 4.350 0.010 0.000 0.287 130 T C -0.467 174.264 174.700 0.052 0.000 1.003 130 T CA -0.634 61.503 62.100 0.062 0.000 0.977 130 T CB 1.632 70.514 68.868 0.022 0.000 0.996 130 T HN 0.697 nan 8.240 nan 0.000 0.448 131 G N 1.187 109.996 108.800 0.015 0.000 2.320 131 G HA2 0.422 4.388 3.960 0.010 0.000 0.296 131 G HA3 0.422 4.388 3.960 0.010 0.000 0.296 131 G C -2.101 172.760 174.900 -0.065 0.000 1.306 131 G CA -0.904 44.198 45.100 0.004 0.000 0.836 131 G HN 0.516 nan 8.290 nan 0.000 0.517 132 Y N 0.146 120.498 120.300 0.088 0.000 2.346 132 Y HA 0.553 5.101 4.550 -0.002 0.000 0.330 132 Y C 1.294 177.330 175.900 0.227 0.000 1.178 132 Y CA 0.368 58.556 58.100 0.147 0.000 1.331 132 Y CB 1.030 39.543 38.460 0.089 0.000 1.253 132 Y HN 0.589 nan 8.280 nan 0.000 0.529 133 I N 1.738 122.479 120.570 0.284 0.000 2.828 133 I HA 0.670 4.846 4.170 0.010 0.000 0.302 133 I C -2.950 173.022 176.117 -0.241 0.000 1.101 133 I CA -3.016 58.316 61.300 0.052 0.000 1.031 133 I CB 2.613 40.446 38.000 -0.278 0.000 1.231 133 I HN 0.233 nan 8.210 nan 0.000 0.427 134 P HA 0.157 nan 4.420 nan 0.000 0.285 134 P C 0.383 177.207 177.300 -0.794 0.000 1.259 134 P CA -0.366 62.078 63.100 -1.094 0.000 0.794 134 P CB 1.566 32.490 31.700 -1.294 0.000 0.940 135 S N 1.857 116.948 115.700 -1.015 0.000 2.447 135 S HA -0.132 4.344 4.470 0.010 0.000 0.233 135 S C 1.218 175.429 174.600 -0.648 0.000 1.006 135 S CA 0.617 58.050 58.200 -1.278 0.000 0.957 135 S CB -1.000 61.042 63.200 -1.929 0.000 0.773 135 S HN 0.553 nan 8.310 nan 0.000 0.507 136 N N -0.060 118.432 118.700 -0.347 0.000 2.461 136 N HA -0.020 4.726 4.740 0.010 0.000 0.188 136 N C 0.303 175.888 175.510 0.124 0.000 1.134 136 N CA 0.209 53.207 53.050 -0.086 0.000 0.878 136 N CB -0.517 37.949 38.487 -0.036 0.000 0.972 136 N HN 0.455 nan 8.380 nan 0.000 0.456 137 Y N 0.693 120.924 120.300 -0.115 0.000 2.449 137 Y HA 0.237 4.795 4.550 0.014 0.000 0.254 137 Y C 0.970 176.845 175.900 -0.042 0.000 1.140 137 Y CA -0.621 57.536 58.100 0.094 0.000 1.272 137 Y CB 0.585 39.169 38.460 0.206 0.000 1.114 137 Y HN -0.000 nan 8.280 nan 0.000 0.525 138 V N -2.042 117.869 119.914 -0.005 0.000 2.864 138 V HA 1.006 5.132 4.120 0.010 0.000 0.314 138 V C -0.459 175.733 176.094 0.165 0.000 1.073 138 V CA -1.276 61.053 62.300 0.049 0.000 0.956 138 V CB 1.444 33.285 31.823 0.030 0.000 1.023 138 V HN -0.061 nan 8.190 nan 0.000 0.435 139 A N 3.534 126.494 122.820 0.233 0.000 2.454 139 A HA 1.011 5.337 4.320 0.010 0.000 0.302 139 A C -2.995 174.637 177.584 0.080 0.000 1.079 139 A CA -2.053 50.105 52.037 0.200 0.000 0.731 139 A CB 1.897 20.919 19.000 0.036 0.000 1.299 139 A HN 0.791 nan 8.150 nan 0.000 0.413 140 P HA 0.141 nan 4.420 nan 0.000 0.271 140 P C 0.818 177.890 177.300 -0.380 0.000 1.218 140 P CA -0.022 62.570 63.100 -0.847 0.000 0.780 140 P CB 0.994 32.299 31.700 -0.659 0.000 0.901 141 V N 1.287 120.991 119.914 -0.350 0.000 2.307 141 V HA -0.158 3.968 4.120 0.010 0.000 0.245 141 V C 0.413 176.433 176.094 -0.124 0.000 1.045 141 V CA 1.980 64.180 62.300 -0.167 0.000 1.024 141 V CB -1.226 30.527 31.823 -0.117 0.000 0.651 141 V HN 0.735 nan 8.190 nan 0.000 0.449 142 D N 0.000 120.322 120.400 -0.130 0.000 0.000 142 D HA 0.000 4.646 4.640 0.010 0.000 0.000 142 D CA 0.000 53.948 54.000 -0.086 0.000 0.000 142 D CB 0.000 40.757 40.800 -0.072 0.000 0.000 142 D HN 0.000 nan 8.370 nan 0.000 0.000