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 3hs2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQSINFRTAR GNLSEVLNNV EAGEEVEITR RGREPAVIVS KATFEAYKKA DATA SEQUENCE ALDAEF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 Q N 1.821 121.633 119.800 0.020 0.000 2.454 2 Q HA 0.534 4.871 4.340 -0.005 0.000 0.247 2 Q C -0.712 175.298 176.000 0.017 0.000 1.028 2 Q CA -0.104 55.709 55.803 0.015 0.000 0.910 2 Q CB 1.450 30.194 28.738 0.010 0.000 1.276 2 Q HN 0.641 nan 8.270 nan 0.000 0.489 3 S N 1.336 117.045 115.700 0.015 0.000 2.614 3 S HA 0.640 5.107 4.470 -0.005 0.000 0.275 3 S C -1.106 173.504 174.600 0.016 0.000 1.161 3 S CA -0.723 57.488 58.200 0.018 0.000 0.969 3 S CB 0.484 63.696 63.200 0.020 0.000 1.059 3 S HN 0.562 nan 8.310 nan 0.000 0.482 4 I N 1.626 122.207 120.570 0.019 0.000 3.174 4 I HA 0.739 4.906 4.170 -0.005 0.000 0.313 4 I C -0.830 175.307 176.117 0.033 0.000 1.155 4 I CA -1.282 60.028 61.300 0.017 0.000 0.977 4 I CB 2.108 40.110 38.000 0.003 0.000 1.248 4 I HN 0.622 nan 8.210 nan 0.000 0.453 5 N N 1.006 119.727 118.700 0.036 0.000 2.476 5 N HA 0.249 4.986 4.740 -0.005 0.000 0.276 5 N C 0.178 175.744 175.510 0.093 0.000 1.204 5 N CA -0.712 52.381 53.050 0.073 0.000 0.974 5 N CB 0.740 39.269 38.487 0.071 0.000 1.204 5 N HN 0.818 nan 8.380 nan 0.000 0.543 6 F N 0.490 120.439 119.950 -0.002 0.000 2.120 6 F HA -0.210 4.314 4.527 -0.005 0.000 0.300 6 F C 2.699 178.497 175.800 -0.003 0.000 1.095 6 F CA 2.012 60.010 58.000 -0.003 0.000 1.249 6 F CB -0.158 38.840 39.000 -0.003 0.000 0.995 6 F HN 0.456 nan 8.300 nan 0.000 0.480 7 R N -0.231 120.280 120.500 0.017 0.000 2.083 7 R HA -0.142 4.195 4.340 -0.005 0.000 0.237 7 R C 2.322 178.544 176.300 -0.130 0.000 1.137 7 R CA 2.213 58.269 56.100 -0.074 0.000 0.951 7 R CB -1.526 28.791 30.300 0.027 0.000 0.851 7 R HN 0.549 nan 8.270 nan 0.000 0.434 8 T N 0.147 114.654 114.554 -0.079 0.000 2.821 8 T HA 0.027 4.374 4.350 -0.005 0.000 0.267 8 T C 2.023 176.655 174.700 -0.113 0.000 1.046 8 T CA 1.334 63.390 62.100 -0.074 0.000 1.139 8 T CB -0.606 68.241 68.868 -0.036 0.000 0.871 8 T HN 0.591 nan 8.240 nan 0.000 0.454 9 A N 1.452 124.182 122.820 -0.150 0.000 1.877 9 A HA -0.116 4.201 4.320 -0.005 0.000 0.216 9 A C 2.437 179.884 177.584 -0.228 0.000 1.186 9 A CA 1.808 53.747 52.037 -0.163 0.000 0.620 9 A CB -0.822 18.090 19.000 -0.146 0.000 0.822 9 A HN 0.329 nan 8.150 nan 0.000 0.443 10 R N -0.549 119.716 120.500 -0.392 0.000 2.120 10 R HA -0.074 4.263 4.340 -0.005 0.000 0.234 10 R C 2.220 178.400 176.300 -0.200 0.000 1.123 10 R CA 1.713 57.591 56.100 -0.370 0.000 0.975 10 R CB -1.454 28.508 30.300 -0.563 0.000 0.866 10 R HN 0.692 nan 8.270 nan 0.000 0.446 11 G N -1.317 107.385 108.800 -0.163 0.000 2.683 11 G HA2 -0.037 3.920 3.960 -0.005 0.000 0.213 11 G HA3 -0.037 3.920 3.960 -0.005 0.000 0.213 11 G C 0.661 175.516 174.900 -0.075 0.000 1.142 11 G CA 0.491 45.531 45.100 -0.100 0.000 0.793 11 G HN 0.606 nan 8.290 nan 0.000 0.534 12 N N -0.531 118.121 118.700 -0.080 0.000 2.387 12 N HA 0.184 4.921 4.740 -0.005 0.000 0.259 12 N C 1.030 176.507 175.510 -0.055 0.000 1.369 12 N CA -0.362 52.654 53.050 -0.057 0.000 0.867 12 N CB 0.910 39.369 38.487 -0.047 0.000 1.341 12 N HN 0.042 nan 8.380 nan 0.000 0.495 13 L N 0.986 122.169 121.223 -0.067 0.000 2.081 13 L HA -0.169 4.168 4.340 -0.005 0.000 0.212 13 L C 2.261 179.106 176.870 -0.042 0.000 1.080 13 L CA 1.849 56.654 54.840 -0.059 0.000 0.754 13 L CB -0.665 41.354 42.059 -0.067 0.000 0.893 13 L HN 0.355 nan 8.230 nan 0.000 0.433 14 S N -1.434 114.244 115.700 -0.037 0.000 2.383 14 S HA -0.188 4.279 4.470 -0.005 0.000 0.227 14 S C 1.748 176.333 174.600 -0.024 0.000 1.026 14 S CA 1.121 59.304 58.200 -0.028 0.000 0.981 14 S CB -0.641 62.544 63.200 -0.024 0.000 0.818 14 S HN 0.652 nan 8.310 nan 0.000 0.472 15 E N 0.975 121.160 120.200 -0.026 0.000 2.072 15 E HA -0.057 4.291 4.350 -0.005 0.000 0.191 15 E C 2.202 178.790 176.600 -0.020 0.000 0.985 15 E CA 1.215 57.602 56.400 -0.021 0.000 0.801 15 E CB -0.443 29.244 29.700 -0.021 0.000 0.750 15 E HN 0.408 nan 8.360 nan 0.000 0.452 16 V N 1.797 121.696 119.914 -0.026 0.000 2.295 16 V HA -0.262 3.855 4.120 -0.005 0.000 0.246 16 V C 2.341 178.423 176.094 -0.020 0.000 1.049 16 V CA 1.570 63.856 62.300 -0.023 0.000 1.024 16 V CB -0.470 31.335 31.823 -0.030 0.000 0.648 16 V HN 0.270 nan 8.190 nan 0.000 0.447 17 L N 0.224 121.433 121.223 -0.023 0.000 2.191 17 L HA -0.157 4.180 4.340 -0.005 0.000 0.212 17 L C 2.389 179.249 176.870 -0.017 0.000 1.103 17 L CA 1.210 56.037 54.840 -0.021 0.000 0.769 17 L CB -0.707 41.338 42.059 -0.023 0.000 0.908 17 L HN 0.402 nan 8.230 nan 0.000 0.438 18 N N 0.414 119.104 118.700 -0.015 0.000 2.188 18 N HA -0.142 4.595 4.740 -0.005 0.000 0.184 18 N C 1.531 177.035 175.510 -0.009 0.000 1.018 18 N CA 1.242 54.285 53.050 -0.012 0.000 0.858 18 N CB -0.424 38.056 38.487 -0.011 0.000 0.989 18 N HN 0.441 nan 8.380 nan 0.000 0.426 19 N N -0.065 118.629 118.700 -0.009 0.000 2.188 19 N HA -0.058 4.680 4.740 -0.005 0.000 0.184 19 N C 1.651 177.159 175.510 -0.003 0.000 1.018 19 N CA 0.535 53.582 53.050 -0.005 0.000 0.858 19 N CB 0.156 38.641 38.487 -0.004 0.000 0.989 19 N HN -0.054 nan 8.380 nan 0.000 0.426 20 V N 1.532 121.442 119.914 -0.007 0.000 2.295 20 V HA -0.203 3.914 4.120 -0.005 0.000 0.246 20 V C 2.191 178.279 176.094 -0.008 0.000 1.049 20 V CA 1.579 63.874 62.300 -0.008 0.000 1.024 20 V CB -0.449 31.365 31.823 -0.015 0.000 0.648 20 V HN 0.309 nan 8.190 nan 0.000 0.447 21 E N 0.132 120.326 120.200 -0.010 0.000 2.097 21 E HA -0.256 4.092 4.350 -0.005 0.000 0.196 21 E C 2.106 178.703 176.600 -0.005 0.000 1.000 21 E CA 1.595 57.989 56.400 -0.009 0.000 0.804 21 E CB -0.229 29.466 29.700 -0.009 0.000 0.740 21 E HN 0.584 nan 8.360 nan 0.000 0.454 22 A N -0.392 122.426 122.820 -0.003 0.000 2.235 22 A HA 0.164 4.481 4.320 -0.005 0.000 0.208 22 A C 1.540 179.127 177.584 0.004 0.000 1.172 22 A CA 1.124 53.161 52.037 0.001 0.000 0.786 22 A CB -0.090 18.910 19.000 0.001 0.000 0.804 22 A HN 0.377 nan 8.150 nan 0.000 0.479 23 G N -3.187 105.615 108.800 0.004 0.000 2.168 23 G HA2 0.172 4.129 3.960 -0.005 0.000 0.197 23 G HA3 0.172 4.129 3.960 -0.005 0.000 0.197 23 G C 0.103 175.013 174.900 0.017 0.000 0.997 23 G CA 0.807 45.912 45.100 0.009 0.000 0.658 23 G HN 1.241 nan 8.290 nan 0.000 0.513 24 E N 0.564 120.773 120.200 0.014 0.000 2.349 24 E HA 0.672 5.019 4.350 -0.005 0.000 0.265 24 E C -0.000 176.614 176.600 0.023 0.000 1.064 24 E CA 0.056 56.468 56.400 0.020 0.000 0.886 24 E CB 0.478 30.186 29.700 0.014 0.000 1.036 24 E HN 0.624 nan 8.360 nan 0.000 0.413 25 E N -0.008 120.213 120.200 0.035 0.000 2.151 25 E HA 0.490 4.837 4.350 -0.005 0.000 0.275 25 E C -1.115 175.503 176.600 0.030 0.000 0.936 25 E CA -0.761 55.663 56.400 0.040 0.000 0.777 25 E CB 2.035 31.776 29.700 0.068 0.000 1.108 25 E HN 0.303 nan 8.360 nan 0.000 0.401 26 V N 3.284 123.210 119.914 0.020 0.000 2.378 26 V HA 0.144 4.261 4.120 -0.005 0.000 0.288 26 V C -0.006 176.099 176.094 0.018 0.000 1.016 26 V CA -0.691 61.617 62.300 0.015 0.000 0.840 26 V CB 1.318 33.143 31.823 0.004 0.000 0.994 26 V HN 0.678 nan 8.190 nan 0.000 0.431 27 E N 5.074 125.288 120.200 0.023 0.000 2.289 27 E HA 0.493 4.840 4.350 -0.005 0.000 0.278 27 E C -1.126 175.491 176.600 0.028 0.000 1.032 27 E CA -0.415 56.002 56.400 0.027 0.000 0.854 27 E CB 0.972 30.690 29.700 0.030 0.000 1.046 27 E HN 0.632 nan 8.360 nan 0.000 0.409 28 I N 3.961 124.553 120.570 0.035 0.000 2.418 28 I HA 0.216 4.383 4.170 -0.005 0.000 0.287 28 I C -0.509 175.647 176.117 0.065 0.000 1.008 28 I CA -0.699 60.632 61.300 0.051 0.000 1.104 28 I CB 1.972 40.007 38.000 0.059 0.000 1.264 28 I HN 0.496 nan 8.210 nan 0.000 0.438 29 T N 2.917 117.515 114.554 0.073 0.000 2.833 29 T HA 0.528 4.875 4.350 -0.005 0.000 0.297 29 T C -0.194 174.558 174.700 0.086 0.000 1.015 29 T CA -0.977 61.161 62.100 0.064 0.000 0.963 29 T CB 1.062 69.957 68.868 0.044 0.000 0.955 29 T HN 0.436 nan 8.240 nan 0.000 0.449 30 R N 0.966 121.504 120.500 0.063 0.000 2.490 30 R HA 0.448 4.786 4.340 -0.005 0.000 0.278 30 R C 0.583 176.884 176.300 0.001 0.000 1.069 30 R CA -0.964 55.148 56.100 0.020 0.000 1.080 30 R CB 0.689 30.930 30.300 -0.097 0.000 1.030 30 R HN 0.529 nan 8.270 nan 0.000 0.491 31 R N 1.054 121.552 120.500 -0.004 0.000 2.483 31 R HA 0.052 4.390 4.340 -0.005 0.000 0.329 31 R C 0.996 177.289 176.300 -0.013 0.000 0.961 31 R CA 1.049 57.148 56.100 -0.001 0.000 1.041 31 R CB -0.967 29.333 30.300 -0.000 0.000 0.930 31 R HN 0.998 nan 8.270 nan 0.000 0.413 32 G N 3.589 112.387 108.800 -0.005 0.000 2.225 32 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.254 32 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.254 32 G C 0.339 175.233 174.900 -0.009 0.000 0.988 32 G CA 0.504 45.600 45.100 -0.007 0.000 0.625 32 G HN 0.681 nan 8.290 nan 0.000 0.527 33 R N 0.589 121.082 120.500 -0.012 0.000 2.553 33 R HA 0.491 4.828 4.340 -0.005 0.000 0.263 33 R C -0.096 176.204 176.300 -0.001 0.000 1.066 33 R CA -0.840 55.252 56.100 -0.013 0.000 1.135 33 R CB 0.625 30.909 30.300 -0.028 0.000 1.148 33 R HN 0.224 nan 8.270 nan 0.000 0.558 34 E N 2.198 122.399 120.200 0.001 0.000 2.384 34 E HA 0.101 4.448 4.350 -0.005 0.000 0.266 34 E C -2.011 174.597 176.600 0.014 0.000 1.012 34 E CA -1.483 54.922 56.400 0.009 0.000 0.901 34 E CB 0.033 29.739 29.700 0.010 0.000 0.967 34 E HN 0.273 nan 8.360 nan 0.000 0.435 35 P HA 0.151 nan 4.420 nan 0.000 0.271 35 P C -0.985 176.332 177.300 0.028 0.000 1.218 35 P CA -0.102 63.014 63.100 0.027 0.000 0.780 35 P CB 0.783 32.500 31.700 0.029 0.000 0.901 36 A N 1.786 124.624 122.820 0.030 0.000 2.322 36 A HA 0.738 5.055 4.320 -0.005 0.000 0.327 36 A C -0.971 176.627 177.584 0.024 0.000 1.134 36 A CA -0.578 51.474 52.037 0.024 0.000 0.831 36 A CB 1.124 20.137 19.000 0.020 0.000 1.288 36 A HN 0.332 nan 8.150 nan 0.000 0.472 37 V N 1.156 121.079 119.914 0.014 0.000 2.709 37 V HA 0.508 4.625 4.120 -0.005 0.000 0.308 37 V C -0.611 175.473 176.094 -0.017 0.000 1.062 37 V CA -0.328 61.981 62.300 0.015 0.000 0.901 37 V CB 1.625 33.474 31.823 0.043 0.000 1.003 37 V HN 0.839 nan 8.190 nan 0.000 0.425 38 I N 4.306 124.866 120.570 -0.016 0.000 2.404 38 I HA 0.862 5.029 4.170 -0.005 0.000 0.293 38 I C -1.086 175.017 176.117 -0.024 0.000 0.992 38 I CA -0.442 60.834 61.300 -0.041 0.000 1.149 38 I CB 1.616 39.594 38.000 -0.037 0.000 1.315 38 I HN 0.535 nan 8.210 nan 0.000 0.446 39 V N 5.925 125.815 119.914 -0.040 0.000 3.178 39 V HA 0.500 4.617 4.120 -0.005 0.000 0.302 39 V C -0.466 175.610 176.094 -0.030 0.000 1.262 39 V CA -0.256 62.036 62.300 -0.014 0.000 1.030 39 V CB 2.682 34.521 31.823 0.026 0.000 1.074 39 V HN 0.903 nan 8.190 nan 0.000 0.438 40 S N 3.631 119.316 115.700 -0.024 0.000 2.549 40 S HA 0.104 4.571 4.470 -0.005 0.000 0.286 40 S C 1.054 175.648 174.600 -0.010 0.000 1.314 40 S CA 0.767 58.952 58.200 -0.025 0.000 1.062 40 S CB 0.748 63.932 63.200 -0.027 0.000 0.865 40 S HN 1.010 nan 8.310 nan 0.000 0.498 41 K N 2.859 123.259 120.400 -0.001 0.000 2.103 41 K HA -0.165 4.152 4.320 -0.005 0.000 0.207 41 K C 2.122 178.757 176.600 0.058 0.000 1.048 41 K CA 1.450 57.764 56.287 0.045 0.000 0.930 41 K CB -0.789 31.726 32.500 0.025 0.000 0.716 41 K HN 0.834 nan 8.250 nan 0.000 0.444 42 A N 0.388 123.210 122.820 0.004 0.000 1.933 42 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 42 A C 2.141 179.677 177.584 -0.080 0.000 1.175 42 A CA 2.032 54.057 52.037 -0.020 0.000 0.628 42 A CB -0.860 18.127 19.000 -0.022 0.000 0.814 42 A HN 0.440 nan 8.150 nan 0.000 0.444 43 T N -0.873 113.600 114.554 -0.134 0.000 2.737 43 T HA -0.100 4.247 4.350 -0.005 0.000 0.265 43 T C 1.625 176.033 174.700 -0.487 0.000 1.038 43 T CA 1.483 63.362 62.100 -0.368 0.000 1.144 43 T CB -0.409 68.245 68.868 -0.357 0.000 0.866 43 T HN 0.467 nan 8.240 nan 0.000 0.434 44 F N 2.431 122.184 119.950 -0.328 0.000 2.126 44 F HA -0.141 4.381 4.527 -0.008 0.000 0.299 44 F C 2.350 178.091 175.800 -0.098 0.000 1.096 44 F CA 1.361 59.247 58.000 -0.189 0.000 1.255 44 F CB -0.202 38.747 39.000 -0.085 0.000 0.997 44 F HN 0.048 nan 8.300 nan 0.000 0.479 45 E N 0.427 120.586 120.200 -0.069 0.000 2.106 45 E HA -0.159 4.188 4.350 -0.005 0.000 0.192 45 E C 2.429 178.958 176.600 -0.118 0.000 0.984 45 E CA 1.084 57.420 56.400 -0.106 0.000 0.806 45 E CB -0.768 28.936 29.700 0.008 0.000 0.750 45 E HN 0.506 nan 8.360 nan 0.000 0.458 46 A N 0.935 123.694 122.820 -0.102 0.000 1.898 46 A HA -0.176 4.141 4.320 -0.005 0.000 0.216 46 A C 1.994 179.646 177.584 0.114 0.000 1.181 46 A CA 1.133 53.163 52.037 -0.011 0.000 0.620 46 A CB -0.686 18.308 19.000 -0.010 0.000 0.819 46 A HN 0.176 nan 8.150 nan 0.000 0.442 47 Y N -0.113 120.122 120.300 -0.108 0.000 2.200 47 Y HA -0.084 4.462 4.550 -0.006 0.000 0.290 47 Y C 2.317 178.114 175.900 -0.173 0.000 1.137 47 Y CA 1.032 59.061 58.100 -0.119 0.000 1.163 47 Y CB -0.942 37.456 38.460 -0.102 0.000 0.988 47 Y HN 0.311 nan 8.280 nan 0.000 0.518 48 K N 0.344 120.652 120.400 -0.152 0.000 2.063 48 K HA -0.241 4.076 4.320 -0.005 0.000 0.208 48 K C 2.211 178.765 176.600 -0.078 0.000 1.048 48 K CA 1.690 57.844 56.287 -0.222 0.000 0.928 48 K CB -0.032 32.195 32.500 -0.454 0.000 0.713 48 K HN -0.012 nan 8.250 nan 0.000 0.442 49 K N 0.735 121.104 120.400 -0.052 0.000 2.009 49 K HA -0.136 4.181 4.320 -0.005 0.000 0.210 49 K C 1.752 178.365 176.600 0.020 0.000 1.049 49 K CA 1.789 58.073 56.287 -0.005 0.000 0.929 49 K CB -0.485 32.015 32.500 0.000 0.000 0.714 49 K HN 0.181 nan 8.250 nan 0.000 0.440 50 A N 0.516 123.351 122.820 0.026 0.000 1.902 50 A HA -0.073 4.245 4.320 -0.005 0.000 0.217 50 A C 2.393 179.980 177.584 0.005 0.000 1.181 50 A CA 2.177 54.225 52.037 0.018 0.000 0.623 50 A CB -1.198 17.811 19.000 0.015 0.000 0.818 50 A HN 0.461 nan 8.150 nan 0.000 0.443 51 A N -0.189 122.629 122.820 -0.002 0.000 1.892 51 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 51 A C 2.206 179.804 177.584 0.023 0.000 1.188 51 A CA 1.677 53.709 52.037 -0.009 0.000 0.631 51 A CB -0.673 18.320 19.000 -0.012 0.000 0.822 51 A HN 0.492 nan 8.150 nan 0.000 0.447 52 L N -0.626 120.646 121.223 0.082 0.000 2.017 52 L HA -0.197 4.140 4.340 -0.005 0.000 0.208 52 L C 2.100 179.104 176.870 0.223 0.000 1.073 52 L CA 1.583 56.559 54.840 0.227 0.000 0.745 52 L CB -0.720 41.455 42.059 0.192 0.000 0.894 52 L HN 0.330 nan 8.230 nan 0.000 0.432 53 D N 0.100 120.567 120.400 0.112 0.000 2.178 53 D HA -0.140 4.497 4.640 -0.005 0.000 0.201 53 D C 2.170 178.491 176.300 0.036 0.000 0.980 53 D CA 1.344 55.394 54.000 0.083 0.000 0.842 53 D CB -0.010 40.819 40.800 0.047 0.000 0.948 53 D HN 0.321 nan 8.370 nan 0.000 0.472 54 A N 0.767 123.585 122.820 -0.004 0.000 1.898 54 A HA -0.103 4.214 4.320 -0.005 0.000 0.216 54 A C 2.288 179.805 177.584 -0.112 0.000 1.181 54 A CA 2.279 54.287 52.037 -0.049 0.000 0.620 54 A CB -0.771 18.195 19.000 -0.058 0.000 0.819 54 A HN 0.306 nan 8.150 nan 0.000 0.442 55 E N -1.161 118.915 120.200 -0.206 0.000 2.170 55 E HA 0.349 4.696 4.350 -0.005 0.000 0.191 55 E C 0.569 176.792 176.600 -0.629 0.000 0.981 55 E CA 0.627 56.731 56.400 -0.493 0.000 0.830 55 E CB -0.315 28.921 29.700 -0.773 0.000 0.775 55 E HN 0.605 nan 8.360 nan 0.000 0.470 56 F N 0.000 119.945 119.950 -0.009 0.000 0.000 56 F HA 0.000 4.530 4.527 0.005 0.000 0.000 56 F CA 0.000 57.996 58.000 -0.007 0.000 0.000 56 F CB 0.000 38.996 39.000 -0.006 0.000 0.000 56 F HN 0.000 nan 8.300 nan 0.000 0.000