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 1shf_1_B DATA FIRST_RESID 84 DATA SEQUENCE VTLFVALYDY EARTEDDLSF 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 0.000 176.078 176.094 -0.026 0.000 1.182 84 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 84 V CB 0.000 31.753 31.823 -0.117 0.000 1.184 85 T N 1.325 115.863 114.554 -0.025 0.000 3.058 85 T HA 0.412 4.762 4.350 -0.001 0.000 0.278 85 T C 0.241 175.064 174.700 0.206 0.000 0.974 85 T CA -0.031 62.159 62.100 0.150 0.000 0.893 85 T CB 0.456 69.378 68.868 0.090 0.000 1.138 85 T HN 0.295 nan 8.240 nan 0.000 0.529 86 L N 2.156 123.345 121.223 -0.057 0.000 2.275 86 L HA 0.651 4.990 4.340 -0.001 0.000 0.288 86 L C -1.334 175.400 176.870 -0.226 0.000 1.046 86 L CA -0.903 53.929 54.840 -0.013 0.000 0.805 86 L CB 0.908 42.922 42.059 -0.074 0.000 1.193 86 L HN 0.176 nan 8.230 nan 0.000 0.426 87 F N 3.013 123.025 119.950 0.102 0.000 2.588 87 F HA 0.530 5.057 4.527 -0.000 0.000 0.314 87 F C -0.116 175.775 175.800 0.152 0.000 1.069 87 F CA -0.698 57.383 58.000 0.136 0.000 0.931 87 F CB 2.068 41.185 39.000 0.195 0.000 1.260 87 F HN 0.038 nan 8.300 nan 0.000 0.465 88 V N 1.974 122.043 119.914 0.259 0.000 2.715 88 V HA 0.878 4.998 4.120 -0.001 0.000 0.310 88 V C -0.625 175.586 176.094 0.196 0.000 1.054 88 V CA -0.747 61.640 62.300 0.144 0.000 0.928 88 V CB 1.600 33.447 31.823 0.039 0.000 1.007 88 V HN 0.974 nan 8.190 nan 0.000 0.437 89 A N 5.643 128.584 122.820 0.202 0.000 2.409 89 A HA 0.506 4.826 4.320 -0.001 0.000 0.262 89 A C 0.684 178.327 177.584 0.098 0.000 1.113 89 A CA -0.198 51.989 52.037 0.249 0.000 0.790 89 A CB 0.323 19.596 19.000 0.454 0.000 1.046 89 A HN 1.012 nan 8.150 nan 0.000 0.496 90 L N 1.191 122.363 121.223 -0.086 0.000 2.270 90 L HA 0.109 4.449 4.340 -0.001 0.000 0.210 90 L C -0.264 176.223 176.870 -0.638 0.000 1.104 90 L CA 0.704 55.245 54.840 -0.498 0.000 0.804 90 L CB -0.387 41.090 42.059 -0.969 0.000 0.937 90 L HN 0.759 nan 8.230 nan 0.000 0.450 91 Y N -1.997 118.422 120.300 0.199 0.000 2.644 91 Y HA 0.381 4.930 4.550 -0.001 0.000 0.338 91 Y C -0.357 175.743 175.900 0.334 0.000 1.119 91 Y CA -2.039 56.150 58.100 0.148 0.000 1.060 91 Y CB 0.462 38.851 38.460 -0.118 0.000 1.294 91 Y HN -0.207 nan 8.280 nan 0.000 0.472 92 D N 0.229 120.872 120.400 0.405 0.000 2.358 92 D HA 0.176 4.816 4.640 -0.001 0.000 0.244 92 D C -1.284 175.163 176.300 0.245 0.000 1.163 92 D CA 0.352 54.543 54.000 0.318 0.000 0.945 92 D CB 1.167 42.120 40.800 0.255 0.000 1.152 92 D HN 0.574 nan 8.370 nan 0.000 0.451 93 Y N -0.246 119.864 120.300 -0.317 0.000 2.399 93 Y HA 0.167 4.717 4.550 -0.001 0.000 0.327 93 Y C -1.297 174.380 175.900 -0.372 0.000 1.111 93 Y CA -0.758 57.077 58.100 -0.443 0.000 1.047 93 Y CB 1.483 39.326 38.460 -1.029 0.000 1.259 93 Y HN 0.299 nan 8.280 nan 0.000 0.434 94 E N 5.445 125.184 120.200 -0.768 0.000 2.081 94 E HA 0.675 5.024 4.350 -0.001 0.000 0.276 94 E C -0.728 175.360 176.600 -0.854 0.000 0.950 94 E CA -0.750 55.300 56.400 -0.583 0.000 0.776 94 E CB 0.990 30.505 29.700 -0.308 0.000 1.094 94 E HN 0.862 nan 8.360 nan 0.000 0.402 95 A N 4.799 127.306 122.820 -0.522 0.000 2.531 95 A HA 0.020 4.339 4.320 -0.001 0.000 0.236 95 A C 0.973 178.428 177.584 -0.214 0.000 1.062 95 A CA -0.102 51.756 52.037 -0.298 0.000 0.760 95 A CB 0.420 19.418 19.000 -0.004 0.000 0.995 95 A HN 0.794 nan 8.150 nan 0.000 0.501 96 R N 0.587 121.018 120.500 -0.115 0.000 2.173 96 R HA 0.046 4.386 4.340 -0.001 0.000 0.208 96 R C 0.758 177.027 176.300 -0.052 0.000 1.035 96 R CA 1.448 57.503 56.100 -0.075 0.000 1.004 96 R CB -0.597 29.687 30.300 -0.026 0.000 0.917 96 R HN 0.931 nan 8.270 nan 0.000 0.462 97 T N -2.494 112.040 114.554 -0.033 0.000 2.804 97 T HA 0.205 4.555 4.350 -0.001 0.000 0.290 97 T C 0.878 175.578 174.700 0.000 0.000 1.099 97 T CA -0.805 61.277 62.100 -0.030 0.000 1.011 97 T CB 2.208 71.041 68.868 -0.059 0.000 1.291 97 T HN 0.133 nan 8.240 nan 0.000 0.523 98 E N 0.001 120.203 120.200 0.003 0.000 2.285 98 E HA -0.058 4.292 4.350 -0.001 0.000 0.194 98 E C 0.537 177.167 176.600 0.050 0.000 0.997 98 E CA 0.796 57.209 56.400 0.022 0.000 0.845 98 E CB -0.204 29.505 29.700 0.014 0.000 0.782 98 E HN 0.545 nan 8.360 nan 0.000 0.491 99 D N 1.009 121.444 120.400 0.058 0.000 2.349 99 D HA 0.040 4.679 4.640 -0.001 0.000 0.215 99 D C -0.246 176.167 176.300 0.187 0.000 1.016 99 D CA 0.389 54.460 54.000 0.119 0.000 0.870 99 D CB 0.013 40.904 40.800 0.152 0.000 0.917 99 D HN 0.119 nan 8.370 nan 0.000 0.524 100 D N 0.259 120.760 120.400 0.168 0.000 2.312 100 D HA 0.255 4.895 4.640 -0.001 0.000 0.248 100 D C -0.220 176.239 176.300 0.266 0.000 1.086 100 D CA -0.531 53.636 54.000 0.279 0.000 0.948 100 D CB 1.573 42.556 40.800 0.305 0.000 1.162 100 D HN -0.102 nan 8.370 nan 0.000 0.446 101 L N 0.878 122.305 121.223 0.339 0.000 2.295 101 L HA 0.369 4.709 4.340 -0.001 0.000 0.285 101 L C -0.320 176.815 176.870 0.442 0.000 1.035 101 L CA -0.110 54.923 54.840 0.322 0.000 0.806 101 L CB 1.339 43.569 42.059 0.285 0.000 1.214 101 L HN 0.149 nan 8.230 nan 0.000 0.426 102 S N 4.482 120.339 115.700 0.263 0.000 2.617 102 S HA 0.780 5.250 4.470 -0.001 0.000 0.269 102 S C -0.678 174.078 174.600 0.260 0.000 1.292 102 S CA -0.152 58.126 58.200 0.130 0.000 1.010 102 S CB 0.576 63.763 63.200 -0.021 0.000 0.944 102 S HN 0.537 nan 8.310 nan 0.000 0.536 103 F N -1.354 118.696 119.950 0.166 0.000 2.817 103 F HA 0.587 5.113 4.527 -0.001 0.000 0.317 103 F C -0.922 174.940 175.800 0.103 0.000 1.168 103 F CA -1.306 56.758 58.000 0.106 0.000 0.911 103 F CB 0.918 40.184 39.000 0.445 0.000 1.337 103 F HN 0.545 nan 8.300 nan 0.000 0.464 104 H N -0.329 119.030 119.070 0.482 0.000 2.679 104 H HA 0.401 4.957 4.556 -0.000 0.000 0.367 104 H C -0.908 174.628 175.328 0.348 0.000 1.162 104 H CA -1.405 54.828 56.048 0.310 0.000 1.181 104 H CB 2.212 32.080 29.762 0.177 0.000 1.693 104 H HN 0.686 nan 8.280 nan 0.000 0.538 105 K N 0.933 121.575 120.400 0.402 0.000 2.527 105 K HA 0.032 4.352 4.320 -0.001 0.000 0.278 105 K C 0.828 177.539 176.600 0.184 0.000 0.981 105 K CA 1.257 57.709 56.287 0.276 0.000 1.009 105 K CB 0.035 32.641 32.500 0.177 0.000 0.895 105 K HN 0.976 nan 8.250 nan 0.000 0.493 106 G N 2.349 111.222 108.800 0.121 0.000 2.217 106 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.246 106 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.246 106 G C 0.031 174.936 174.900 0.008 0.000 0.990 106 G CA 0.347 45.479 45.100 0.054 0.000 0.627 106 G HN 0.718 nan 8.290 nan 0.000 0.522 107 E N 1.185 121.391 120.200 0.011 0.000 2.392 107 E HA 0.447 4.796 4.350 -0.001 0.000 0.264 107 E C 0.312 176.630 176.600 -0.469 0.000 1.024 107 E CA -0.042 56.244 56.400 -0.190 0.000 0.903 107 E CB 0.318 29.931 29.700 -0.145 0.000 0.963 107 E HN 0.361 nan 8.360 nan 0.000 0.432 108 K N 2.984 123.061 120.400 -0.539 0.000 2.208 108 K HA 0.452 4.772 4.320 -0.001 0.000 0.247 108 K C -0.989 175.185 176.600 -0.711 0.000 0.953 108 K CA -0.626 55.388 56.287 -0.455 0.000 0.837 108 K CB 1.157 33.553 32.500 -0.174 0.000 1.131 108 K HN 0.319 nan 8.250 nan 0.000 0.431 109 F N 0.152 120.126 119.950 0.040 0.000 2.603 109 F HA 0.284 4.810 4.527 -0.001 0.000 0.317 109 F C 0.015 175.868 175.800 0.089 0.000 1.066 109 F CA -0.985 57.036 58.000 0.035 0.000 0.941 109 F CB 1.884 40.878 39.000 -0.010 0.000 1.291 109 F HN 0.319 nan 8.300 nan 0.000 0.472 110 Q N 2.407 122.356 119.800 0.248 0.000 2.290 110 Q HA 0.628 4.968 4.340 -0.001 0.000 0.259 110 Q C -1.460 174.632 176.000 0.153 0.000 0.941 110 Q CA -0.336 55.578 55.803 0.186 0.000 0.912 110 Q CB 1.100 29.897 28.738 0.098 0.000 1.244 110 Q HN 0.692 nan 8.270 nan 0.000 0.441 111 I N 6.176 126.836 120.570 0.150 0.000 2.466 111 I HA 0.096 4.265 4.170 -0.001 0.000 0.279 111 I C 0.617 176.707 176.117 -0.044 0.000 1.033 111 I CA -0.336 60.939 61.300 -0.041 0.000 1.123 111 I CB 1.285 39.087 38.000 -0.331 0.000 1.237 111 I HN 0.710 nan 8.210 nan 0.000 0.460 112 L N 4.176 125.360 121.223 -0.066 0.000 2.007 112 L HA 0.025 4.364 4.340 -0.001 0.000 0.205 112 L C 0.656 177.453 176.870 -0.120 0.000 1.073 112 L CA 1.258 56.062 54.840 -0.059 0.000 0.744 112 L CB -0.171 41.859 42.059 -0.048 0.000 0.898 112 L HN 0.608 nan 8.230 nan 0.000 0.435 113 N N -0.148 118.444 118.700 -0.179 0.000 2.314 113 N HA 0.183 4.923 4.740 -0.001 0.000 0.294 113 N C -0.635 174.617 175.510 -0.430 0.000 1.029 113 N CA -0.171 52.739 53.050 -0.233 0.000 0.845 113 N CB 1.920 40.323 38.487 -0.139 0.000 1.321 113 N HN 0.028 nan 8.380 nan 0.000 0.481 114 S N 0.498 115.814 115.700 -0.640 0.000 2.593 114 S HA 0.281 4.751 4.470 -0.001 0.000 0.269 114 S C 0.765 175.145 174.600 -0.366 0.000 1.334 114 S CA -0.584 56.962 58.200 -1.090 0.000 1.015 114 S CB 0.689 63.195 63.200 -1.158 0.000 0.912 114 S HN 0.550 nan 8.310 nan 0.000 0.541 115 S N 0.901 116.590 115.700 -0.017 0.000 2.686 115 S HA 0.331 4.801 4.470 -0.001 0.000 0.270 115 S C 0.636 175.361 174.600 0.209 0.000 1.194 115 S CA -0.646 57.679 58.200 0.207 0.000 0.990 115 S CB 0.350 63.774 63.200 0.374 0.000 1.029 115 S HN 0.821 nan 8.310 nan 0.000 0.560 116 E N -0.073 120.222 120.200 0.159 0.000 2.427 116 E HA 0.151 4.501 4.350 -0.001 0.000 0.196 116 E C 0.984 177.668 176.600 0.140 0.000 1.028 116 E CA 0.436 56.910 56.400 0.124 0.000 0.864 116 E CB -0.059 29.692 29.700 0.085 0.000 0.813 116 E HN 0.710 nan 8.360 nan 0.000 0.514 117 G N -0.097 108.812 108.800 0.183 0.000 3.107 117 G HA2 0.080 4.039 3.960 -0.001 0.000 0.232 117 G HA3 0.080 4.039 3.960 -0.001 0.000 0.232 117 G C -0.111 174.862 174.900 0.122 0.000 1.339 117 G CA -0.396 44.797 45.100 0.155 0.000 1.033 117 G HN -0.107 nan 8.290 nan 0.000 0.567 118 D N -0.837 119.582 120.400 0.031 0.000 2.339 118 D HA 0.104 4.744 4.640 -0.001 0.000 0.217 118 D C -0.656 175.273 176.300 -0.619 0.000 1.050 118 D CA 0.250 54.070 54.000 -0.300 0.000 0.856 118 D CB 0.344 40.965 40.800 -0.298 0.000 0.922 118 D HN 0.202 nan 8.370 nan 0.000 0.518 119 W N 0.365 121.551 121.300 -0.189 0.000 2.532 119 W HA 0.341 5.001 4.660 0.000 0.000 0.321 119 W C -0.361 176.266 176.519 0.181 0.000 1.037 119 W CA -0.925 56.344 57.345 -0.127 0.000 1.220 119 W CB 1.026 30.412 29.460 -0.124 0.000 1.361 119 W HN -0.225 nan 8.180 nan 0.000 0.468 120 W N 1.770 123.192 121.300 0.204 0.000 2.761 120 W HA 0.375 5.035 4.660 -0.001 0.000 0.340 120 W C -0.291 176.242 176.519 0.022 0.000 1.072 120 W CA -2.006 55.381 57.345 0.069 0.000 1.215 120 W CB 1.196 30.551 29.460 -0.175 0.000 1.420 120 W HN 0.231 nan 8.180 nan 0.000 0.519 121 E N 1.479 121.732 120.200 0.089 0.000 2.167 121 E HA 0.565 4.915 4.350 -0.001 0.000 0.284 121 E C -0.643 175.861 176.600 -0.160 0.000 1.016 121 E CA -0.069 56.159 56.400 -0.286 0.000 0.817 121 E CB 0.852 30.299 29.700 -0.422 0.000 1.080 121 E HN 0.450 nan 8.360 nan 0.000 0.397 122 A N 4.588 127.313 122.820 -0.158 0.000 2.423 122 A HA 0.675 4.995 4.320 -0.001 0.000 0.304 122 A C -0.856 176.731 177.584 0.006 0.000 1.104 122 A CA -0.777 51.199 52.037 -0.102 0.000 0.757 122 A CB 1.548 20.375 19.000 -0.288 0.000 1.313 122 A HN 0.680 nan 8.150 nan 0.000 0.423 123 R N 0.502 121.067 120.500 0.109 0.000 2.437 123 R HA 0.528 4.868 4.340 -0.001 0.000 0.310 123 R C -0.467 175.992 176.300 0.265 0.000 0.955 123 R CA -0.108 56.077 56.100 0.142 0.000 0.851 123 R CB 1.558 31.904 30.300 0.077 0.000 1.161 123 R HN 0.790 nan 8.270 nan 0.000 0.446 124 S N 4.168 120.017 115.700 0.249 0.000 2.528 124 S HA 0.160 4.630 4.470 -0.001 0.000 0.277 124 S C 1.162 175.760 174.600 -0.003 0.000 1.297 124 S CA -0.629 57.632 58.200 0.102 0.000 1.052 124 S CB 0.548 63.804 63.200 0.093 0.000 0.917 124 S HN 0.702 nan 8.310 nan 0.000 0.492 125 L N 4.323 125.493 121.223 -0.089 0.000 2.610 125 L HA 0.025 4.365 4.340 -0.001 0.000 0.232 125 L C 1.937 178.769 176.870 -0.063 0.000 1.149 125 L CA 0.467 55.270 54.840 -0.061 0.000 0.872 125 L CB -0.681 41.339 42.059 -0.066 0.000 0.992 125 L HN 0.668 nan 8.230 nan 0.000 0.447 126 T N -1.747 112.758 114.554 -0.083 0.000 2.980 126 T HA -0.069 4.281 4.350 -0.001 0.000 0.239 126 T C 1.897 176.590 174.700 -0.010 0.000 1.011 126 T CA 1.517 63.589 62.100 -0.046 0.000 1.171 126 T CB 0.054 68.890 68.868 -0.054 0.000 0.873 126 T HN 0.413 nan 8.240 nan 0.000 0.431 127 T N -1.240 113.316 114.554 0.003 0.000 3.044 127 T HA 0.407 4.757 4.350 -0.001 0.000 0.250 127 T C 1.873 176.591 174.700 0.031 0.000 1.081 127 T CA 0.923 63.039 62.100 0.025 0.000 1.040 127 T CB 0.040 68.934 68.868 0.043 0.000 0.962 127 T HN 0.542 nan 8.240 nan 0.000 0.506 128 G N 0.945 109.764 108.800 0.031 0.000 2.184 128 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.264 128 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.264 128 G C -0.095 174.834 174.900 0.048 0.000 0.975 128 G CA 0.325 45.445 45.100 0.034 0.000 0.642 128 G HN 0.674 nan 8.290 nan 0.000 0.536 129 E N -0.029 120.211 120.200 0.066 0.000 2.345 129 E HA 0.630 4.980 4.350 -0.001 0.000 0.259 129 E C 0.337 176.989 176.600 0.087 0.000 1.117 129 E CA 0.502 56.946 56.400 0.073 0.000 0.913 129 E CB 0.986 30.738 29.700 0.086 0.000 1.057 129 E HN 0.152 nan 8.360 nan 0.000 0.432 130 T N -0.009 114.582 114.554 0.060 0.000 2.900 130 T HA 0.781 5.130 4.350 -0.001 0.000 0.295 130 T C -0.745 173.965 174.700 0.017 0.000 1.044 130 T CA 0.082 62.203 62.100 0.035 0.000 0.995 130 T CB 1.252 70.120 68.868 -0.001 0.000 1.072 130 T HN 0.602 nan 8.240 nan 0.000 0.473 131 G N 1.751 110.532 108.800 -0.031 0.000 2.316 131 G HA2 0.399 4.359 3.960 -0.001 0.000 0.296 131 G HA3 0.399 4.359 3.960 -0.001 0.000 0.296 131 G C -2.147 172.716 174.900 -0.063 0.000 1.399 131 G CA -0.859 44.223 45.100 -0.030 0.000 0.833 131 G HN 0.644 nan 8.290 nan 0.000 0.565 132 Y N -0.116 120.250 120.300 0.110 0.000 2.336 132 Y HA 0.601 5.151 4.550 -0.001 0.000 0.331 132 Y C 1.316 177.342 175.900 0.210 0.000 1.211 132 Y CA 0.357 58.555 58.100 0.164 0.000 1.346 132 Y CB 1.101 39.664 38.460 0.172 0.000 1.271 132 Y HN 0.619 nan 8.280 nan 0.000 0.538 133 I N 0.444 121.179 120.570 0.275 0.000 2.865 133 I HA 0.638 4.808 4.170 -0.001 0.000 0.302 133 I C -3.045 172.821 176.117 -0.418 0.000 1.140 133 I CA -3.102 58.167 61.300 -0.052 0.000 1.021 133 I CB 2.652 40.442 38.000 -0.350 0.000 1.233 133 I HN 0.216 nan 8.210 nan 0.000 0.427 134 P HA 0.163 nan 4.420 nan 0.000 0.282 134 P C 0.548 177.321 177.300 -0.879 0.000 1.262 134 P CA -0.317 61.967 63.100 -1.361 0.000 0.773 134 P CB 1.405 32.183 31.700 -1.537 0.000 0.879 135 S N 2.532 117.610 115.700 -1.036 0.000 2.474 135 S HA -0.150 4.320 4.470 -0.001 0.000 0.235 135 S C 1.323 175.517 174.600 -0.678 0.000 0.997 135 S CA 0.724 58.179 58.200 -1.242 0.000 0.949 135 S CB -0.989 60.789 63.200 -2.370 0.000 0.766 135 S HN 0.509 nan 8.310 nan 0.000 0.517 136 N N 0.274 118.745 118.700 -0.382 0.000 2.515 136 N HA -0.087 4.652 4.740 -0.001 0.000 0.185 136 N C 0.556 176.154 175.510 0.146 0.000 1.109 136 N CA 0.500 53.495 53.050 -0.092 0.000 0.903 136 N CB -0.692 37.766 38.487 -0.048 0.000 0.969 136 N HN 0.469 nan 8.380 nan 0.000 0.450 137 Y N 0.963 121.198 120.300 -0.108 0.000 2.466 137 Y HA 0.224 4.774 4.550 -0.000 0.000 0.272 137 Y C 1.077 176.979 175.900 0.004 0.000 1.169 137 Y CA -0.699 57.475 58.100 0.124 0.000 1.285 137 Y CB 0.084 38.696 38.460 0.254 0.000 1.078 137 Y HN 0.004 nan 8.280 nan 0.000 0.523 138 V N -2.828 117.130 119.914 0.074 0.000 3.102 138 V HA 1.026 5.146 4.120 -0.001 0.000 0.312 138 V C -0.560 175.647 176.094 0.188 0.000 1.135 138 V CA -1.428 60.941 62.300 0.115 0.000 1.022 138 V CB 1.524 33.403 31.823 0.093 0.000 1.056 138 V HN -0.092 nan 8.190 nan 0.000 0.436 139 A N 1.967 124.939 122.820 0.253 0.000 2.539 139 A HA 0.994 5.313 4.320 -0.001 0.000 0.296 139 A C -3.172 174.516 177.584 0.173 0.000 1.073 139 A CA -1.914 50.263 52.037 0.234 0.000 0.700 139 A CB 1.910 20.956 19.000 0.077 0.000 1.296 139 A HN 0.739 nan 8.150 nan 0.000 0.405 140 P HA 0.185 nan 4.420 nan 0.000 0.268 140 P C -0.226 176.922 177.300 -0.253 0.000 1.204 140 P CA 0.157 62.968 63.100 -0.481 0.000 0.768 140 P CB 0.570 32.034 31.700 -0.394 0.000 0.842 141 V N 4.837 124.586 119.914 -0.276 0.000 2.470 141 V HA 0.035 4.155 4.120 -0.001 0.000 0.276 141 V C 0.962 176.982 176.094 -0.123 0.000 1.040 141 V CA 0.221 62.437 62.300 -0.140 0.000 1.008 141 V CB 0.136 31.888 31.823 -0.119 0.000 0.990 141 V HN 0.662 nan 8.190 nan 0.000 0.477 142 D N 0.000 120.351 120.400 -0.081 0.000 0.000 142 D HA 0.000 4.640 4.640 -0.001 0.000 0.000 142 D CA 0.000 53.962 54.000 -0.064 0.000 0.000 142 D CB 0.000 40.772 40.800 -0.047 0.000 0.000 142 D HN 0.000 nan 8.370 nan 0.000 0.000