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 1bbz_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLFVALYDFV ASGDNTLSIT KGEKLRVLGY NHNGEWCEAQ TKNGQGWVPS DATA SEQUENCE NYITPVNS 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.631 175.510 0.201 0.000 1.280 1 N CA 0.000 53.128 53.050 0.130 0.000 0.885 1 N CB 0.000 38.506 38.487 0.032 0.000 1.341 2 L N 0.879 122.158 121.223 0.094 0.000 2.317 2 L HA 0.927 5.266 4.340 -0.000 0.000 0.281 2 L C -1.261 175.643 176.870 0.057 0.000 1.024 2 L CA -0.642 54.281 54.840 0.138 0.000 0.810 2 L CB 0.930 43.019 42.059 0.050 0.000 1.240 2 L HN 0.740 nan 8.230 nan 0.000 0.427 3 F N 2.922 122.868 119.950 -0.006 0.000 2.594 3 F HA 0.751 5.277 4.527 -0.002 0.000 0.335 3 F C -0.149 175.646 175.800 -0.010 0.000 1.058 3 F CA -0.810 57.188 58.000 -0.005 0.000 0.981 3 F CB 1.971 40.971 39.000 0.001 0.000 1.289 3 F HN 0.149 nan 8.300 nan 0.000 0.490 4 V N 1.087 121.097 119.914 0.160 0.000 2.789 4 V HA 0.831 4.950 4.120 -0.000 0.000 0.311 4 V C -0.953 175.178 176.094 0.061 0.000 1.073 4 V CA -0.876 61.470 62.300 0.076 0.000 0.921 4 V CB 1.620 33.450 31.823 0.012 0.000 1.009 4 V HN 0.971 nan 8.190 nan 0.000 0.426 5 A N 5.926 128.775 122.820 0.048 0.000 2.454 5 A HA 0.489 4.809 4.320 -0.000 0.000 0.260 5 A C 0.775 178.301 177.584 -0.095 0.000 1.106 5 A CA -0.134 51.920 52.037 0.028 0.000 0.780 5 A CB 0.302 19.355 19.000 0.089 0.000 1.044 5 A HN 1.017 nan 8.150 nan 0.000 0.498 6 L N 1.300 122.357 121.223 -0.278 0.000 2.209 6 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 6 L C -0.193 176.213 176.870 -0.773 0.000 1.094 6 L CA 0.868 55.323 54.840 -0.642 0.000 0.790 6 L CB -0.353 41.054 42.059 -1.086 0.000 0.932 6 L HN 0.793 nan 8.230 nan 0.000 0.447 7 Y N -2.426 117.825 120.300 -0.083 0.000 2.644 7 Y HA 0.387 4.938 4.550 0.000 0.000 0.338 7 Y C -0.581 175.393 175.900 0.123 0.000 1.119 7 Y CA -2.021 56.027 58.100 -0.087 0.000 1.060 7 Y CB 0.373 38.597 38.460 -0.393 0.000 1.294 7 Y HN -0.256 nan 8.280 nan 0.000 0.472 8 D N 1.057 121.656 120.400 0.331 0.000 2.345 8 D HA 0.317 4.957 4.640 -0.000 0.000 0.247 8 D C -1.345 175.267 176.300 0.520 0.000 1.108 8 D CA 0.460 54.654 54.000 0.324 0.000 0.894 8 D CB 0.663 41.585 40.800 0.204 0.000 1.203 8 D HN 0.407 nan 8.370 nan 0.000 0.430 9 F N 2.200 122.316 119.950 0.276 0.000 2.585 9 F HA 0.375 4.901 4.527 -0.001 0.000 0.319 9 F C -1.567 174.313 175.800 0.134 0.000 1.165 9 F CA -0.818 57.311 58.000 0.216 0.000 0.949 9 F CB 1.094 40.177 39.000 0.139 0.000 1.218 9 F HN 0.064 nan 8.300 nan 0.000 0.453 10 V N 5.791 125.336 119.914 -0.615 0.000 2.407 10 V HA 0.700 4.820 4.120 -0.000 0.000 0.278 10 V C 0.607 176.203 176.094 -0.829 0.000 1.037 10 V CA -0.648 61.344 62.300 -0.514 0.000 0.900 10 V CB 0.863 32.544 31.823 -0.238 0.000 0.983 10 V HN 1.047 nan 8.190 nan 0.000 0.459 11 A N 4.034 126.559 122.820 -0.492 0.000 2.540 11 A HA 0.402 4.722 4.320 -0.000 0.000 0.239 11 A C 0.907 178.378 177.584 -0.188 0.000 1.061 11 A CA 0.536 52.403 52.037 -0.283 0.000 0.758 11 A CB 0.070 19.023 19.000 -0.079 0.000 0.991 11 A HN 1.395 nan 8.150 nan 0.000 0.502 12 S N 1.628 117.275 115.700 -0.088 0.000 2.668 12 S HA 0.537 5.007 4.470 -0.000 0.000 0.244 12 S C 0.776 175.371 174.600 -0.009 0.000 1.140 12 S CA 0.347 58.526 58.200 -0.036 0.000 1.134 12 S CB -0.669 62.535 63.200 0.007 0.000 0.954 12 S HN 2.631 nan 8.310 nan 0.000 0.490 13 G N 2.044 110.838 108.800 -0.010 0.000 2.697 13 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.240 13 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.240 13 G C -0.236 174.652 174.900 -0.021 0.000 1.346 13 G CA -0.039 45.055 45.100 -0.010 0.000 0.887 13 G HN 0.769 nan 8.290 nan 0.000 0.569 14 D N -0.225 120.153 120.400 -0.037 0.000 2.837 14 D HA -0.231 4.409 4.640 -0.000 0.000 0.230 14 D C 0.817 177.081 176.300 -0.060 0.000 1.152 14 D CA 1.506 55.459 54.000 -0.079 0.000 0.736 14 D CB -1.568 39.148 40.800 -0.140 0.000 1.084 14 D HN 1.321 nan 8.370 nan 0.000 0.429 15 N N -1.683 117.028 118.700 0.019 0.000 2.829 15 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 15 N C 0.172 175.791 175.510 0.181 0.000 1.090 15 N CA 1.201 54.317 53.050 0.111 0.000 0.781 15 N CB -1.061 37.546 38.487 0.200 0.000 1.124 15 N HN 0.597 nan 8.380 nan 0.000 0.559 16 T N -1.422 113.205 114.554 0.122 0.000 2.874 16 T HA 0.613 4.963 4.350 -0.000 0.000 0.281 16 T C -0.079 174.739 174.700 0.196 0.000 0.994 16 T CA -0.779 61.453 62.100 0.219 0.000 1.015 16 T CB 2.310 71.352 68.868 0.290 0.000 1.028 16 T HN 0.202 nan 8.240 nan 0.000 0.523 17 L N 0.872 122.268 121.223 0.288 0.000 2.386 17 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 17 L C -0.288 176.743 176.870 0.269 0.000 0.993 17 L CA -0.361 54.593 54.840 0.192 0.000 0.819 17 L CB 2.332 44.461 42.059 0.118 0.000 1.294 17 L HN 0.842 nan 8.230 nan 0.000 0.414 18 S N 5.390 121.161 115.700 0.119 0.000 2.565 18 S HA 0.682 5.152 4.470 -0.000 0.000 0.276 18 S C -0.270 174.432 174.600 0.170 0.000 1.326 18 S CA -0.304 57.949 58.200 0.089 0.000 1.045 18 S CB 0.297 63.495 63.200 -0.003 0.000 0.918 18 S HN 0.595 nan 8.310 nan 0.000 0.505 19 I N -0.609 120.105 120.570 0.241 0.000 2.686 19 I HA 0.605 4.775 4.170 -0.000 0.000 0.295 19 I C -0.809 175.424 176.117 0.195 0.000 1.114 19 I CA -0.713 60.712 61.300 0.209 0.000 1.038 19 I CB 2.347 40.491 38.000 0.241 0.000 1.238 19 I HN 0.310 nan 8.210 nan 0.000 0.420 20 T N 3.528 118.162 114.554 0.134 0.000 2.859 20 T HA 0.278 4.628 4.350 -0.000 0.000 0.281 20 T C -0.173 174.587 174.700 0.099 0.000 1.005 20 T CA -0.634 61.533 62.100 0.113 0.000 1.025 20 T CB 1.501 70.413 68.868 0.075 0.000 0.977 20 T HN 0.683 nan 8.240 nan 0.000 0.458 21 K N 1.305 121.761 120.400 0.094 0.000 2.511 21 K HA 0.191 4.511 4.320 -0.000 0.000 0.280 21 K C 1.336 177.952 176.600 0.027 0.000 1.008 21 K CA 1.265 57.581 56.287 0.048 0.000 1.050 21 K CB -0.398 32.127 32.500 0.041 0.000 0.889 21 K HN 0.916 nan 8.250 nan 0.000 0.484 22 G N 2.568 111.372 108.800 0.006 0.000 2.217 22 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.246 22 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.246 22 G C -0.001 174.911 174.900 0.020 0.000 0.990 22 G CA 0.375 45.479 45.100 0.006 0.000 0.627 22 G HN 0.731 nan 8.290 nan 0.000 0.522 23 E N 1.198 121.420 120.200 0.036 0.000 2.360 23 E HA 0.425 4.775 4.350 -0.000 0.000 0.269 23 E C 0.327 176.956 176.600 0.048 0.000 1.022 23 E CA -0.303 56.123 56.400 0.043 0.000 0.887 23 E CB 0.325 30.059 29.700 0.056 0.000 0.990 23 E HN 0.360 nan 8.360 nan 0.000 0.426 24 K N 3.796 124.222 120.400 0.043 0.000 2.144 24 K HA 0.359 4.679 4.320 -0.000 0.000 0.270 24 K C -0.402 176.233 176.600 0.059 0.000 1.005 24 K CA -0.663 55.657 56.287 0.054 0.000 0.932 24 K CB 0.801 33.325 32.500 0.039 0.000 1.021 24 K HN 0.354 nan 8.250 nan 0.000 0.462 25 L N -1.039 120.235 121.223 0.085 0.000 2.622 25 L HA 0.599 4.939 4.340 -0.000 0.000 0.258 25 L C -1.365 175.551 176.870 0.077 0.000 0.996 25 L CA -1.104 53.769 54.840 0.055 0.000 0.858 25 L CB 1.243 43.316 42.059 0.023 0.000 1.449 25 L HN 0.457 nan 8.230 nan 0.000 0.411 26 R N 0.378 120.879 120.500 0.002 0.000 2.346 26 R HA 0.741 5.081 4.340 -0.000 0.000 0.311 26 R C -0.633 175.566 176.300 -0.168 0.000 0.983 26 R CA -0.567 55.523 56.100 -0.016 0.000 0.880 26 R CB 1.876 32.163 30.300 -0.023 0.000 1.100 26 R HN 0.503 nan 8.270 nan 0.000 0.453 27 V N 5.378 125.122 119.914 -0.284 0.000 2.383 27 V HA 0.168 4.288 4.120 -0.000 0.000 0.275 27 V C 0.881 176.776 176.094 -0.331 0.000 1.036 27 V CA -0.244 61.764 62.300 -0.488 0.000 0.889 27 V CB 1.119 32.411 31.823 -0.887 0.000 0.985 27 V HN 0.721 nan 8.190 nan 0.000 0.459 28 L N 4.190 125.199 121.223 -0.357 0.000 2.590 28 L HA 0.549 4.889 4.340 -0.000 0.000 0.227 28 L C 1.000 177.713 176.870 -0.262 0.000 1.099 28 L CA 0.595 55.278 54.840 -0.262 0.000 0.872 28 L CB 0.207 42.118 42.059 -0.246 0.000 1.088 28 L HN 0.838 nan 8.230 nan 0.000 0.479 29 G N -1.373 107.170 108.800 -0.428 0.000 2.313 29 G HA2 0.333 4.293 3.960 -0.000 0.000 0.296 29 G HA3 0.333 4.293 3.960 -0.000 0.000 0.296 29 G C -2.207 172.378 174.900 -0.525 0.000 1.356 29 G CA -0.616 44.307 45.100 -0.296 0.000 0.833 29 G HN -0.190 nan 8.290 nan 0.000 0.552 30 Y N 0.238 120.639 120.300 0.169 0.000 2.581 30 Y HA 0.570 5.121 4.550 0.001 0.000 0.345 30 Y C 0.577 176.704 175.900 0.378 0.000 1.036 30 Y CA -1.020 57.257 58.100 0.297 0.000 1.042 30 Y CB 1.950 40.495 38.460 0.142 0.000 1.289 30 Y HN 0.814 nan 8.280 nan 0.000 0.471 31 N N 0.816 119.802 118.700 0.476 0.000 2.364 31 N HA -0.023 4.717 4.740 -0.000 0.000 0.264 31 N C 1.114 176.712 175.510 0.146 0.000 1.263 31 N CA 0.122 53.280 53.050 0.179 0.000 0.959 31 N CB -0.083 38.351 38.487 -0.088 0.000 1.204 31 N HN 0.930 nan 8.380 nan 0.000 0.550 32 H N 0.134 119.243 119.070 0.064 0.000 2.321 32 H HA -0.217 4.339 4.556 -0.000 0.000 0.295 32 H C 0.601 175.963 175.328 0.057 0.000 1.102 32 H CA 2.223 58.303 56.048 0.054 0.000 1.266 32 H CB -0.830 28.944 29.762 0.019 0.000 1.363 32 H HN 0.848 nan 8.280 nan 0.000 0.492 33 N N -0.020 118.399 118.700 -0.468 0.000 2.268 33 N HA 0.162 4.901 4.740 -0.000 0.000 0.204 33 N C 1.135 176.565 175.510 -0.133 0.000 1.124 33 N CA 0.335 53.239 53.050 -0.244 0.000 0.838 33 N CB 0.528 38.838 38.487 -0.294 0.000 0.994 33 N HN 0.514 nan 8.380 nan 0.000 0.489 34 G N 1.411 110.178 108.800 -0.055 0.000 2.196 34 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.268 34 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.268 34 G C 0.712 175.639 174.900 0.044 0.000 0.975 34 G CA 0.769 45.878 45.100 0.014 0.000 0.648 34 G HN 0.560 nan 8.290 nan 0.000 0.538 35 E N -1.477 118.695 120.200 -0.046 0.000 2.204 35 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 35 E C 0.630 177.086 176.600 -0.240 0.000 0.989 35 E CA 0.650 56.950 56.400 -0.166 0.000 0.824 35 E CB 0.109 29.652 29.700 -0.261 0.000 0.756 35 E HN 0.709 nan 8.360 nan 0.000 0.477 36 W N -0.196 121.130 121.300 0.043 0.000 2.761 36 W HA 0.388 5.047 4.660 -0.001 0.000 0.340 36 W C -0.581 176.149 176.519 0.350 0.000 1.072 36 W CA -0.954 56.468 57.345 0.129 0.000 1.215 36 W CB 1.471 30.945 29.460 0.024 0.000 1.420 36 W HN -0.139 nan 8.180 nan 0.000 0.519 37 C N 2.280 121.904 119.300 0.541 0.000 2.626 37 C HA 0.611 5.071 4.460 -0.000 0.000 0.310 37 C C -0.414 174.430 174.990 -0.244 0.000 1.191 37 C CA -0.748 58.313 59.018 0.072 0.000 1.517 37 C CB 1.127 28.695 27.740 -0.287 0.000 2.102 37 C HN 0.734 nan 8.230 nan 0.000 0.479 38 E N 2.640 122.356 120.200 -0.808 0.000 2.129 38 E HA 0.572 4.922 4.350 -0.000 0.000 0.283 38 E C 0.046 176.283 176.600 -0.605 0.000 1.080 38 E CA 0.304 56.048 56.400 -1.094 0.000 0.867 38 E CB 0.788 29.795 29.700 -1.155 0.000 1.056 38 E HN 0.988 nan 8.360 nan 0.000 0.404 39 A N 4.568 127.124 122.820 -0.439 0.000 2.320 39 A HA 0.587 4.907 4.320 -0.000 0.000 0.334 39 A C -0.810 176.649 177.584 -0.208 0.000 1.147 39 A CA -0.693 51.177 52.037 -0.278 0.000 0.820 39 A CB 1.222 20.123 19.000 -0.166 0.000 1.218 39 A HN 0.655 nan 8.150 nan 0.000 0.482 40 Q N 0.468 120.179 119.800 -0.148 0.000 2.304 40 Q HA 0.579 4.919 4.340 -0.000 0.000 0.270 40 Q C -0.589 175.380 176.000 -0.051 0.000 1.035 40 Q CA -0.430 55.314 55.803 -0.098 0.000 0.781 40 Q CB 1.749 30.429 28.738 -0.096 0.000 1.261 40 Q HN 0.966 nan 8.270 nan 0.000 0.444 41 T N -0.076 114.461 114.554 -0.030 0.000 2.724 41 T HA 0.438 4.788 4.350 -0.000 0.000 0.274 41 T C 0.276 174.973 174.700 -0.005 0.000 0.984 41 T CA -0.707 61.390 62.100 -0.005 0.000 1.024 41 T CB 0.739 69.614 68.868 0.012 0.000 1.320 41 T HN 0.514 nan 8.240 nan 0.000 0.555 42 K N 0.301 120.704 120.400 0.004 0.000 2.504 42 K HA 0.203 4.523 4.320 -0.000 0.000 0.195 42 K C 1.145 177.747 176.600 0.002 0.000 1.036 42 K CA 0.816 57.105 56.287 0.003 0.000 0.984 42 K CB -0.546 31.958 32.500 0.007 0.000 0.788 42 K HN 0.540 nan 8.250 nan 0.000 0.488 43 N N -0.178 118.524 118.700 0.004 0.000 2.254 43 N HA 0.174 4.914 4.740 -0.000 0.000 0.190 43 N C 0.307 175.816 175.510 -0.002 0.000 1.107 43 N CA 0.263 53.316 53.050 0.005 0.000 0.869 43 N CB 1.091 39.587 38.487 0.015 0.000 0.983 43 N HN 0.304 nan 8.380 nan 0.000 0.487 44 G N -0.028 108.765 108.800 -0.011 0.000 2.265 44 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.246 44 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.246 44 G C -1.797 173.078 174.900 -0.041 0.000 1.299 44 G CA -0.846 44.241 45.100 -0.023 0.000 1.117 44 G HN 0.043 nan 8.290 nan 0.000 0.485 45 Q N -0.581 119.184 119.800 -0.057 0.000 2.399 45 Q HA 0.678 5.018 4.340 -0.000 0.000 0.276 45 Q C -0.032 175.906 176.000 -0.104 0.000 1.098 45 Q CA -0.405 55.334 55.803 -0.106 0.000 0.827 45 Q CB 2.414 31.071 28.738 -0.136 0.000 1.386 45 Q HN 1.914 nan 8.270 nan 0.000 0.443 46 G N 0.218 108.909 108.800 -0.182 0.000 2.325 46 G HA2 0.247 4.207 3.960 -0.000 0.000 0.297 46 G HA3 0.247 4.207 3.960 -0.000 0.000 0.297 46 G C -2.267 172.504 174.900 -0.214 0.000 1.448 46 G CA -1.065 43.952 45.100 -0.140 0.000 0.838 46 G HN 0.439 nan 8.290 nan 0.000 0.579 47 W N 0.299 121.600 121.300 0.002 0.000 2.261 47 W HA 0.545 5.207 4.660 0.003 0.000 0.323 47 W C 0.686 177.315 176.519 0.182 0.000 1.243 47 W CA 0.014 57.381 57.345 0.036 0.000 1.210 47 W CB 1.612 30.992 29.460 -0.133 0.000 1.149 47 W HN 0.610 nan 8.180 nan 0.000 0.562 48 V N 0.951 121.093 119.914 0.379 0.000 3.007 48 V HA 0.663 4.783 4.120 -0.000 0.000 0.311 48 V C -2.831 173.190 176.094 -0.122 0.000 1.120 48 V CA -3.657 58.647 62.300 0.007 0.000 0.980 48 V CB 1.843 33.643 31.823 -0.038 0.000 1.033 48 V HN 0.263 nan 8.190 nan 0.000 0.429 49 P HA 0.270 nan 4.420 nan 0.000 0.267 49 P C 0.715 177.861 177.300 -0.257 0.000 1.205 49 P CA 0.335 62.972 63.100 -0.771 0.000 0.765 49 P CB 1.027 32.071 31.700 -1.093 0.000 0.828 50 S N 2.442 118.056 115.700 -0.144 0.000 2.382 50 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 50 S C 1.373 176.027 174.600 0.089 0.000 1.027 50 S CA 1.588 59.815 58.200 0.044 0.000 0.991 50 S CB -0.821 62.457 63.200 0.131 0.000 0.823 50 S HN 0.664 nan 8.310 nan 0.000 0.469 51 N N 0.146 118.895 118.700 0.082 0.000 2.515 51 N HA -0.040 4.700 4.740 -0.000 0.000 0.191 51 N C 0.433 176.138 175.510 0.325 0.000 1.182 51 N CA 0.472 53.624 53.050 0.170 0.000 0.879 51 N CB -0.529 38.036 38.487 0.131 0.000 0.984 51 N HN 0.332 nan 8.380 nan 0.000 0.453 52 Y N 0.715 121.050 120.300 0.058 0.000 2.457 52 Y HA 0.381 4.930 4.550 -0.001 0.000 0.263 52 Y C 0.806 176.697 175.900 -0.014 0.000 1.164 52 Y CA -0.981 57.191 58.100 0.120 0.000 1.274 52 Y CB 0.129 38.650 38.460 0.102 0.000 1.097 52 Y HN 0.167 nan 8.280 nan 0.000 0.523 53 I N -3.455 117.205 120.570 0.150 0.000 2.892 53 I HA 0.793 4.963 4.170 -0.000 0.000 0.306 53 I C -0.420 175.806 176.117 0.181 0.000 1.078 53 I CA -0.756 60.627 61.300 0.139 0.000 1.032 53 I CB 2.610 40.709 38.000 0.165 0.000 1.229 53 I HN -0.292 nan 8.210 nan 0.000 0.435 54 T N 2.758 117.428 114.554 0.193 0.000 2.853 54 T HA 0.537 4.886 4.350 -0.000 0.000 0.311 54 T C -2.916 171.766 174.700 -0.031 0.000 1.307 54 T CA -1.359 60.807 62.100 0.110 0.000 1.019 54 T CB 2.206 71.069 68.868 -0.008 0.000 1.264 54 T HN 0.501 nan 8.240 nan 0.000 0.497 55 P HA 0.151 nan 4.420 nan 0.000 0.267 55 P C -0.531 176.602 177.300 -0.279 0.000 1.205 55 P CA -0.328 62.413 63.100 -0.599 0.000 0.765 55 P CB 0.433 31.814 31.700 -0.532 0.000 0.828 56 V N 3.735 123.509 119.914 -0.232 0.000 2.557 56 V HA 0.149 4.269 4.120 -0.000 0.000 0.301 56 V C 1.251 177.280 176.094 -0.109 0.000 1.026 56 V CA 2.040 64.273 62.300 -0.112 0.000 1.137 56 V CB -1.385 30.401 31.823 -0.063 0.000 0.917 56 V HN 0.984 nan 8.190 nan 0.000 0.484 57 N N 1.978 120.630 118.700 -0.080 0.000 2.862 57 N HA 0.017 4.757 4.740 -0.000 0.000 0.248 57 N C 0.732 176.198 175.510 -0.073 0.000 1.116 57 N CA 1.396 54.406 53.050 -0.067 0.000 0.727 57 N CB -2.022 36.431 38.487 -0.058 0.000 1.083 57 N HN 2.609 nan 8.380 nan 0.000 0.555 58 S N 0.000 115.651 115.700 -0.081 0.000 2.498 58 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 58 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 58 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517