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 1oot_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPKAVALYSF AGEESGDLPF RKGDVITILK KSDSQNDWWT GRVNGREGIF DATA SEQUENCE PANYVELV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 P HA 0.441 nan 4.420 nan 0.000 0.272 2 P C -1.235 176.079 177.300 0.024 0.000 1.240 2 P CA -0.201 62.899 63.100 -0.000 0.000 0.791 2 P CB 0.356 32.044 31.700 -0.020 0.000 0.978 3 K N -0.621 119.799 120.400 0.033 0.000 2.536 3 K HA 0.867 5.190 4.320 0.005 0.000 0.269 3 K C -1.801 174.822 176.600 0.039 0.000 0.965 3 K CA -1.066 55.241 56.287 0.033 0.000 0.860 3 K CB 2.019 34.523 32.500 0.007 0.000 1.423 3 K HN 0.463 nan 8.250 nan 0.000 0.438 4 A N 0.684 123.514 122.820 0.016 0.000 2.515 4 A HA 0.604 4.927 4.320 0.005 0.000 0.298 4 A C -1.523 176.013 177.584 -0.080 0.000 1.059 4 A CA -0.804 51.239 52.037 0.008 0.000 0.698 4 A CB 2.059 21.114 19.000 0.093 0.000 1.289 4 A HN 0.491 nan 8.150 nan 0.000 0.404 5 V N 1.693 121.564 119.914 -0.072 0.000 2.472 5 V HA 0.680 4.803 4.120 0.005 0.000 0.290 5 V C 0.634 176.651 176.094 -0.128 0.000 1.037 5 V CA -0.006 62.232 62.300 -0.103 0.000 0.908 5 V CB 1.306 33.093 31.823 -0.060 0.000 0.985 5 V HN 1.676 nan 8.190 nan 0.000 0.454 6 A N 6.446 129.161 122.820 -0.175 0.000 2.451 6 A HA 0.423 4.746 4.320 0.005 0.000 0.266 6 A C 0.767 178.354 177.584 0.005 0.000 1.119 6 A CA -0.127 51.846 52.037 -0.107 0.000 0.786 6 A CB 0.168 19.120 19.000 -0.080 0.000 1.061 6 A HN 0.988 nan 8.150 nan 0.000 0.503 7 L N 1.682 122.902 121.223 -0.004 0.000 2.209 7 L HA 0.092 4.435 4.340 0.005 0.000 0.207 7 L C -0.152 176.633 176.870 -0.141 0.000 1.094 7 L CA 0.761 55.526 54.840 -0.126 0.000 0.790 7 L CB -0.224 41.692 42.059 -0.238 0.000 0.932 7 L HN 0.673 nan 8.230 nan 0.000 0.447 8 Y N -1.169 119.150 120.300 0.030 0.000 2.553 8 Y HA 0.349 4.901 4.550 0.004 0.000 0.347 8 Y C 0.382 176.416 175.900 0.223 0.000 1.019 8 Y CA -1.918 56.179 58.100 -0.005 0.000 1.032 8 Y CB 1.616 39.894 38.460 -0.303 0.000 1.284 8 Y HN -0.236 nan 8.280 nan 0.000 0.466 9 S N 2.206 118.114 115.700 0.345 0.000 2.579 9 S HA 0.318 4.791 4.470 0.005 0.000 0.275 9 S C -1.070 173.702 174.600 0.287 0.000 1.345 9 S CA -0.059 58.311 58.200 0.285 0.000 1.031 9 S CB 0.191 63.477 63.200 0.143 0.000 0.892 9 S HN 0.397 nan 8.310 nan 0.000 0.529 10 F N 1.048 120.857 119.950 -0.235 0.000 2.536 10 F HA 0.600 5.130 4.527 0.005 0.000 0.322 10 F C 0.378 176.000 175.800 -0.296 0.000 1.144 10 F CA -1.494 56.312 58.000 -0.323 0.000 0.924 10 F CB 0.767 39.236 39.000 -0.886 0.000 1.181 10 F HN 0.590 nan 8.300 nan 0.000 0.438 11 A N 3.952 126.447 122.820 -0.541 0.000 2.014 11 A HA 0.306 4.629 4.320 0.005 0.000 0.218 11 A C 1.658 178.816 177.584 -0.710 0.000 1.163 11 A CA 0.771 52.520 52.037 -0.479 0.000 0.652 11 A CB -1.376 17.466 19.000 -0.263 0.000 0.808 11 A HN 1.987 nan 8.150 nan 0.000 0.449 12 G N -0.025 107.915 108.800 -1.435 0.000 2.350 12 G HA2 -0.279 3.684 3.960 0.005 0.000 0.298 12 G HA3 -0.279 3.684 3.960 0.005 0.000 0.298 12 G C 0.296 174.959 174.900 -0.396 0.000 1.037 12 G CA 0.684 45.140 45.100 -1.072 0.000 1.074 12 G HN 0.669 nan 8.290 nan 0.000 0.511 13 E N -0.582 119.439 120.200 -0.298 0.000 2.274 13 E HA -0.023 4.330 4.350 0.005 0.000 0.194 13 E C 1.110 177.669 176.600 -0.068 0.000 0.996 13 E CA 0.572 56.889 56.400 -0.139 0.000 0.840 13 E CB 0.181 29.822 29.700 -0.099 0.000 0.772 13 E HN 0.656 nan 8.360 nan 0.000 0.491 14 E N 1.148 121.327 120.200 -0.035 0.000 2.319 14 E HA 0.093 4.445 4.350 0.005 0.000 0.268 14 E C -0.094 176.497 176.600 -0.017 0.000 1.050 14 E CA -0.258 56.135 56.400 -0.012 0.000 0.878 14 E CB 1.330 31.035 29.700 0.009 0.000 1.066 14 E HN 0.022 nan 8.360 nan 0.000 0.406 15 S N 0.030 115.716 115.700 -0.024 0.000 2.546 15 S HA 0.272 4.745 4.470 0.005 0.000 0.290 15 S C 1.160 175.744 174.600 -0.027 0.000 1.290 15 S CA 0.224 58.411 58.200 -0.022 0.000 1.069 15 S CB 0.480 63.664 63.200 -0.026 0.000 0.846 15 S HN 0.817 nan 8.310 nan 0.000 0.495 16 G N 2.264 111.063 108.800 -0.001 0.000 2.241 16 G HA2 -0.214 3.749 3.960 0.005 0.000 0.244 16 G HA3 -0.214 3.749 3.960 0.005 0.000 0.244 16 G C -0.280 174.664 174.900 0.073 0.000 0.998 16 G CA 0.127 45.233 45.100 0.010 0.000 0.621 16 G HN 0.782 nan 8.290 nan 0.000 0.519 17 D N 0.181 120.645 120.400 0.106 0.000 2.372 17 D HA 0.454 5.097 4.640 0.005 0.000 0.243 17 D C 0.325 176.786 176.300 0.267 0.000 1.121 17 D CA -0.164 54.001 54.000 0.275 0.000 0.898 17 D CB 1.592 42.546 40.800 0.257 0.000 1.202 17 D HN 0.277 nan 8.370 nan 0.000 0.428 18 L N 4.193 125.689 121.223 0.454 0.000 2.264 18 L HA 0.362 4.705 4.340 0.005 0.000 0.287 18 L C -2.494 174.577 176.870 0.334 0.000 1.039 18 L CA -1.703 53.370 54.840 0.389 0.000 0.829 18 L CB 1.073 43.440 42.059 0.513 0.000 1.211 18 L HN 0.102 nan 8.230 nan 0.000 0.427 19 P HA 0.395 nan 4.420 nan 0.000 0.274 19 P C -1.306 176.036 177.300 0.071 0.000 1.231 19 P CA 0.026 63.043 63.100 -0.138 0.000 0.790 19 P CB 0.830 32.443 31.700 -0.145 0.000 0.951 20 F N -1.591 118.420 119.950 0.101 0.000 2.773 20 F HA 0.656 5.185 4.527 0.002 0.000 0.314 20 F C -0.976 174.880 175.800 0.093 0.000 1.160 20 F CA -1.365 56.679 58.000 0.073 0.000 0.920 20 F CB 0.766 39.787 39.000 0.035 0.000 1.323 20 F HN -0.029 nan 8.300 nan 0.000 0.457 21 R N 1.128 121.848 120.500 0.367 0.000 2.732 21 R HA 0.371 4.714 4.340 0.005 0.000 0.278 21 R C -0.751 175.724 176.300 0.292 0.000 0.976 21 R CA -1.192 55.062 56.100 0.256 0.000 0.963 21 R CB 1.941 32.325 30.300 0.140 0.000 1.150 21 R HN 0.907 nan 8.270 nan 0.000 0.478 22 K N 0.354 120.898 120.400 0.240 0.000 2.530 22 K HA -0.042 4.281 4.320 0.005 0.000 0.280 22 K C 0.710 177.373 176.600 0.105 0.000 1.004 22 K CA 1.654 58.051 56.287 0.184 0.000 1.071 22 K CB 0.006 32.602 32.500 0.160 0.000 0.876 22 K HN 0.775 nan 8.250 nan 0.000 0.487 23 G N 3.023 111.858 108.800 0.059 0.000 2.241 23 G HA2 -0.217 3.746 3.960 0.005 0.000 0.244 23 G HA3 -0.217 3.746 3.960 0.005 0.000 0.244 23 G C -0.342 174.556 174.900 -0.002 0.000 0.998 23 G CA 0.162 45.273 45.100 0.019 0.000 0.621 23 G HN 0.734 nan 8.290 nan 0.000 0.519 24 D N 0.465 120.868 120.400 0.005 0.000 2.399 24 D HA 0.432 5.075 4.640 0.005 0.000 0.241 24 D C 0.558 176.791 176.300 -0.112 0.000 1.133 24 D CA 0.179 54.159 54.000 -0.033 0.000 0.890 24 D CB 1.661 42.461 40.800 -0.000 0.000 1.201 24 D HN 0.192 nan 8.370 nan 0.000 0.432 25 V N 3.808 123.667 119.914 -0.091 0.000 2.370 25 V HA 0.225 4.348 4.120 0.005 0.000 0.279 25 V C 0.130 176.148 176.094 -0.126 0.000 1.029 25 V CA -0.772 61.465 62.300 -0.104 0.000 0.870 25 V CB 1.277 33.067 31.823 -0.055 0.000 0.984 25 V HN 0.310 nan 8.190 nan 0.000 0.451 26 I N 3.757 124.217 120.570 -0.183 0.000 2.336 26 I HA 0.320 4.493 4.170 0.005 0.000 0.292 26 I C 0.635 176.709 176.117 -0.072 0.000 0.991 26 I CA -0.196 60.980 61.300 -0.208 0.000 1.227 26 I CB 1.432 39.150 38.000 -0.470 0.000 1.366 26 I HN 0.494 nan 8.210 nan 0.000 0.466 27 T N 7.381 121.923 114.554 -0.019 0.000 2.794 27 T HA 0.473 4.826 4.350 0.005 0.000 0.296 27 T C 0.472 175.220 174.700 0.080 0.000 0.949 27 T CA -0.113 62.003 62.100 0.026 0.000 1.101 27 T CB 0.455 69.339 68.868 0.026 0.000 0.905 27 T HN 0.252 nan 8.240 nan 0.000 0.516 28 I N 4.474 125.101 120.570 0.096 0.000 2.304 28 I HA 0.212 4.385 4.170 0.005 0.000 0.291 28 I C 0.975 177.134 176.117 0.070 0.000 1.018 28 I CA -0.323 61.068 61.300 0.150 0.000 1.260 28 I CB 1.219 39.312 38.000 0.156 0.000 1.390 28 I HN 0.597 nan 8.210 nan 0.000 0.475 29 L N 4.978 126.256 121.223 0.092 0.000 2.354 29 L HA 0.187 4.530 4.340 0.005 0.000 0.212 29 L C 0.454 177.322 176.870 -0.003 0.000 1.091 29 L CA 0.529 55.396 54.840 0.045 0.000 0.828 29 L CB -0.127 41.976 42.059 0.075 0.000 0.973 29 L HN 0.455 nan 8.230 nan 0.000 0.461 30 K N 1.253 121.638 120.400 -0.025 0.000 2.550 30 K HA 0.366 4.689 4.320 0.005 0.000 0.252 30 K C -1.356 175.068 176.600 -0.292 0.000 0.943 30 K CA -0.607 55.611 56.287 -0.116 0.000 0.806 30 K CB 1.480 33.952 32.500 -0.047 0.000 1.289 30 K HN -0.002 nan 8.250 nan 0.000 0.435 31 K N 0.938 121.028 120.400 -0.516 0.000 2.400 31 K HA 0.764 5.087 4.320 0.005 0.000 0.246 31 K C -0.663 175.531 176.600 -0.676 0.000 0.995 31 K CA -0.869 54.724 56.287 -1.156 0.000 0.840 31 K CB 1.783 33.273 32.500 -1.683 0.000 1.293 31 K HN 0.585 nan 8.250 nan 0.000 0.445 32 S N -0.488 114.863 115.700 -0.582 0.000 2.786 32 S HA 0.267 4.740 4.470 0.005 0.000 0.307 32 S C -0.083 174.534 174.600 0.029 0.000 1.121 32 S CA -0.696 57.459 58.200 -0.075 0.000 0.975 32 S CB 1.020 64.322 63.200 0.170 0.000 1.220 32 S HN 0.623 nan 8.310 nan 0.000 0.550 33 D N 0.854 121.302 120.400 0.079 0.000 2.349 33 D HA 0.196 4.838 4.640 0.005 0.000 0.224 33 D C 0.123 176.514 176.300 0.152 0.000 1.029 33 D CA 0.556 54.610 54.000 0.090 0.000 0.879 33 D CB 0.268 41.096 40.800 0.048 0.000 0.906 33 D HN 0.377 nan 8.370 nan 0.000 0.528 34 S N -0.017 115.825 115.700 0.237 0.000 2.557 34 S HA 0.168 4.641 4.470 0.005 0.000 0.291 34 S C 0.186 174.909 174.600 0.206 0.000 1.116 34 S CA -0.645 57.662 58.200 0.179 0.000 0.992 34 S CB 2.121 65.376 63.200 0.091 0.000 1.028 34 S HN -0.127 nan 8.310 nan 0.000 0.484 35 Q N 2.749 122.577 119.800 0.046 0.000 2.373 35 Q HA 0.210 4.553 4.340 0.005 0.000 0.206 35 Q C 0.407 176.187 176.000 -0.366 0.000 0.942 35 Q CA 0.374 56.008 55.803 -0.281 0.000 0.953 35 Q CB -0.170 28.458 28.738 -0.183 0.000 1.022 35 Q HN 0.762 nan 8.270 nan 0.000 0.502 36 N N -0.349 118.213 118.700 -0.231 0.000 2.205 36 N HA 0.026 4.769 4.740 0.005 0.000 0.201 36 N C -0.761 174.586 175.510 -0.272 0.000 1.128 36 N CA -0.241 52.669 53.050 -0.233 0.000 0.867 36 N CB 0.696 39.109 38.487 -0.123 0.000 0.996 36 N HN 0.096 nan 8.380 nan 0.000 0.503 37 D N -0.782 119.458 120.400 -0.267 0.000 2.466 37 D HA 0.158 4.801 4.640 0.005 0.000 0.262 37 D C -0.437 175.641 176.300 -0.371 0.000 1.177 37 D CA -0.302 53.604 54.000 -0.156 0.000 1.035 37 D CB 0.580 41.451 40.800 0.117 0.000 1.105 37 D HN 0.018 nan 8.370 nan 0.000 0.551 38 W N 0.974 122.178 121.300 -0.160 0.000 2.416 38 W HA 0.194 4.856 4.660 0.003 0.000 0.318 38 W C -0.164 176.302 176.519 -0.089 0.000 1.150 38 W CA -0.669 56.542 57.345 -0.223 0.000 1.392 38 W CB 0.237 29.625 29.460 -0.120 0.000 1.311 38 W HN 0.148 nan 8.180 nan 0.000 0.436 39 W N 1.587 122.597 121.300 -0.483 0.000 2.390 39 W HA 0.493 5.155 4.660 0.003 0.000 0.362 39 W C 0.066 176.353 176.519 -0.388 0.000 1.206 39 W CA -1.513 55.559 57.345 -0.454 0.000 1.355 39 W CB 0.368 29.511 29.460 -0.530 0.000 1.278 39 W HN -0.122 nan 8.180 nan 0.000 0.653 40 T N 1.036 115.686 114.554 0.160 0.000 2.797 40 T HA 0.747 5.099 4.350 0.005 0.000 0.279 40 T C 0.069 175.014 174.700 0.408 0.000 0.991 40 T CA -0.397 61.858 62.100 0.258 0.000 0.979 40 T CB 1.620 70.580 68.868 0.153 0.000 0.943 40 T HN 0.581 nan 8.240 nan 0.000 0.444 41 G N 1.715 110.817 108.800 0.503 0.000 2.663 41 G HA2 0.790 4.753 3.960 0.005 0.000 0.299 41 G HA3 0.790 4.753 3.960 0.005 0.000 0.299 41 G C -1.776 173.269 174.900 0.240 0.000 1.372 41 G CA -1.141 44.192 45.100 0.388 0.000 0.781 41 G HN 0.835 nan 8.290 nan 0.000 0.491 42 R N -1.885 118.696 120.500 0.137 0.000 2.668 42 R HA 0.848 5.191 4.340 0.005 0.000 0.272 42 R C -2.126 174.204 176.300 0.050 0.000 1.019 42 R CA -0.916 55.245 56.100 0.101 0.000 0.894 42 R CB 2.203 32.553 30.300 0.084 0.000 1.228 42 R HN 1.180 nan 8.270 nan 0.000 0.460 43 V N 1.716 121.666 119.914 0.060 0.000 3.177 43 V HA 0.253 4.376 4.120 0.005 0.000 0.287 43 V C -1.100 175.030 176.094 0.060 0.000 1.465 43 V CA -0.536 61.787 62.300 0.039 0.000 1.020 43 V CB 2.087 33.913 31.823 0.006 0.000 1.152 43 V HN 1.035 nan 8.190 nan 0.000 0.448 44 N N 3.295 122.022 118.700 0.046 0.000 2.741 44 N HA -0.184 4.559 4.740 0.005 0.000 0.251 44 N C 0.968 176.504 175.510 0.042 0.000 1.112 44 N CA 2.133 55.210 53.050 0.045 0.000 0.750 44 N CB -1.312 37.209 38.487 0.057 0.000 1.119 44 N HN 2.160 nan 8.380 nan 0.000 0.561 45 G N -0.875 107.949 108.800 0.041 0.000 2.159 45 G HA2 -0.353 3.610 3.960 0.005 0.000 0.256 45 G HA3 -0.353 3.610 3.960 0.005 0.000 0.256 45 G C 0.104 175.032 174.900 0.046 0.000 0.977 45 G CA 0.718 45.842 45.100 0.038 0.000 0.652 45 G HN 0.571 nan 8.290 nan 0.000 0.531 46 R N -0.029 120.508 120.500 0.061 0.000 2.787 46 R HA 0.707 5.050 4.340 0.005 0.000 0.271 46 R C -0.466 175.891 176.300 0.095 0.000 0.993 46 R CA -0.709 55.436 56.100 0.074 0.000 0.993 46 R CB 1.451 31.800 30.300 0.082 0.000 1.155 46 R HN 0.361 nan 8.270 nan 0.000 0.486 47 E N -0.224 120.038 120.200 0.104 0.000 2.317 47 E HA 0.641 4.994 4.350 0.005 0.000 0.270 47 E C -0.617 176.077 176.600 0.157 0.000 0.885 47 E CA -0.846 55.630 56.400 0.128 0.000 0.760 47 E CB 2.572 32.330 29.700 0.096 0.000 1.227 47 E HN 0.778 nan 8.360 nan 0.000 0.434 48 G N 1.069 110.001 108.800 0.219 0.000 2.323 48 G HA2 0.319 4.282 3.960 0.005 0.000 0.291 48 G HA3 0.319 4.282 3.960 0.005 0.000 0.291 48 G C -1.486 173.635 174.900 0.368 0.000 1.278 48 G CA -0.804 44.441 45.100 0.243 0.000 0.860 48 G HN 0.544 nan 8.290 nan 0.000 0.504 49 I N -1.492 119.301 120.570 0.372 0.000 2.607 49 I HA 0.970 5.143 4.170 0.005 0.000 0.305 49 I C -0.512 176.053 176.117 0.746 0.000 0.995 49 I CA -1.228 60.342 61.300 0.451 0.000 1.148 49 I CB 1.897 40.052 38.000 0.258 0.000 1.323 49 I HN 0.753 nan 8.210 nan 0.000 0.461 50 F N 1.643 121.900 119.950 0.511 0.000 2.668 50 F HA 0.775 5.307 4.527 0.008 0.000 0.309 50 F C -3.203 172.282 175.800 -0.525 0.000 1.117 50 F CA -2.843 55.166 58.000 0.016 0.000 0.951 50 F CB 0.898 40.005 39.000 0.178 0.000 1.323 50 F HN 0.144 nan 8.300 nan 0.000 0.451 51 P HA 0.263 nan 4.420 nan 0.000 0.276 51 P C 0.133 177.013 177.300 -0.700 0.000 1.253 51 P CA 0.060 62.429 63.100 -1.218 0.000 0.766 51 P CB 1.369 32.230 31.700 -1.397 0.000 0.845 52 A N 4.698 126.999 122.820 -0.864 0.000 2.067 52 A HA -0.171 4.151 4.320 0.005 0.000 0.219 52 A C 1.777 179.051 177.584 -0.517 0.000 1.158 52 A CA 1.166 52.639 52.037 -0.940 0.000 0.661 52 A CB -1.010 16.700 19.000 -2.150 0.000 0.801 52 A HN 0.621 nan 8.150 nan 0.000 0.452 53 N N -1.029 117.462 118.700 -0.348 0.000 2.381 53 N HA -0.182 4.561 4.740 0.005 0.000 0.182 53 N C 0.901 176.461 175.510 0.083 0.000 1.025 53 N CA 1.164 54.138 53.050 -0.127 0.000 0.888 53 N CB -0.576 37.866 38.487 -0.075 0.000 0.965 53 N HN 0.475 nan 8.380 nan 0.000 0.438 54 Y N 1.531 121.779 120.300 -0.086 0.000 2.616 54 Y HA 0.100 4.653 4.550 0.004 0.000 0.296 54 Y C 1.423 177.339 175.900 0.027 0.000 1.154 54 Y CA -0.538 57.594 58.100 0.052 0.000 1.325 54 Y CB -0.537 38.044 38.460 0.202 0.000 1.007 54 Y HN 0.015 nan 8.280 nan 0.000 0.542 55 V N -2.219 117.760 119.914 0.108 0.000 2.960 55 V HA 0.597 4.720 4.120 0.005 0.000 0.315 55 V C -0.622 175.468 176.094 -0.007 0.000 1.087 55 V CA -1.327 60.978 62.300 0.009 0.000 0.982 55 V CB 2.630 34.445 31.823 -0.014 0.000 1.039 55 V HN 0.034 nan 8.190 nan 0.000 0.437 56 E N 2.433 122.627 120.200 -0.011 0.000 2.191 56 E HA 0.521 4.873 4.350 0.005 0.000 0.263 56 E C -1.099 175.524 176.600 0.038 0.000 0.881 56 E CA -0.830 55.572 56.400 0.005 0.000 0.757 56 E CB 1.755 31.442 29.700 -0.022 0.000 1.147 56 E HN 0.839 nan 8.360 nan 0.000 0.414 57 L N 3.990 125.264 121.223 0.085 0.000 2.490 57 L HA 0.096 4.439 4.340 0.005 0.000 0.274 57 L C 0.285 177.183 176.870 0.048 0.000 1.201 57 L CA -0.203 54.696 54.840 0.098 0.000 0.869 57 L CB 0.675 42.815 42.059 0.134 0.000 1.123 57 L HN 0.414 nan 8.230 nan 0.000 0.484 58 V N 0.000 119.935 119.914 0.035 0.000 2.409 58 V HA 0.000 4.123 4.120 0.005 0.000 0.244 58 V CA 0.000 62.310 62.300 0.016 0.000 1.235 58 V CB 0.000 31.827 31.823 0.007 0.000 1.184 58 V HN 0.000 nan 8.190 nan 0.000 0.556