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 1b35_1_D DATA FIRST_RESID 1 DATA SEQUENCE AASELKQLET NNSPSTALGQ ISEGLTTLSH IPVLGNIFST PAWISAKAAD DATA SEQUENCE LAKLFGF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.077 52.037 0.067 0.000 0.836 1 A CB 0.000 19.047 19.000 0.079 0.000 0.831 2 A N 0.098 122.976 122.820 0.097 0.000 1.917 2 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 2 A C 2.376 180.014 177.584 0.090 0.000 1.182 2 A CA 2.840 54.928 52.037 0.086 0.000 0.633 2 A CB -0.991 18.064 19.000 0.093 0.000 0.819 2 A HN 1.035 nan 8.150 nan 0.000 0.448 3 S N -0.815 114.964 115.700 0.131 0.000 2.359 3 S HA -0.199 4.270 4.470 -0.000 0.000 0.224 3 S C 1.962 176.665 174.600 0.171 0.000 1.035 3 S CA 1.740 60.044 58.200 0.174 0.000 1.018 3 S CB -0.338 63.024 63.200 0.271 0.000 0.876 3 S HN 0.682 nan 8.310 nan 0.000 0.448 4 E N 0.169 120.436 120.200 0.113 0.000 2.072 4 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 4 E C 2.016 178.611 176.600 -0.009 0.000 0.985 4 E CA 0.858 57.241 56.400 -0.029 0.000 0.801 4 E CB -0.131 29.436 29.700 -0.221 0.000 0.750 4 E HN 0.311 nan 8.360 nan 0.000 0.452 5 L N 1.300 122.529 121.223 0.009 0.000 2.046 5 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 5 L C 2.297 179.180 176.870 0.022 0.000 1.077 5 L CA 1.638 56.484 54.840 0.010 0.000 0.747 5 L CB -1.005 41.066 42.059 0.019 0.000 0.896 5 L HN 0.012 nan 8.230 nan 0.000 0.432 6 K N 0.185 120.608 120.400 0.039 0.000 2.026 6 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 6 K C 2.090 178.713 176.600 0.038 0.000 1.048 6 K CA 1.489 57.800 56.287 0.040 0.000 0.929 6 K CB -0.220 32.311 32.500 0.051 0.000 0.713 6 K HN 0.388 nan 8.250 nan 0.000 0.439 7 Q N -0.201 119.629 119.800 0.050 0.000 2.124 7 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 7 Q C 1.957 177.972 176.000 0.026 0.000 0.977 7 Q CA 1.286 57.118 55.803 0.048 0.000 0.850 7 Q CB -0.244 28.539 28.738 0.075 0.000 0.901 7 Q HN 0.221 nan 8.270 nan 0.000 0.429 8 L N 1.177 122.408 121.223 0.013 0.000 2.131 8 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 8 L C 2.074 178.948 176.870 0.006 0.000 1.092 8 L CA 1.802 56.643 54.840 0.002 0.000 0.759 8 L CB -0.311 41.742 42.059 -0.010 0.000 0.903 8 L HN 0.193 nan 8.230 nan 0.000 0.435 9 E N -1.610 118.597 120.200 0.011 0.000 2.051 9 E HA -0.153 4.197 4.350 -0.000 0.000 0.189 9 E C 1.854 178.461 176.600 0.012 0.000 0.979 9 E CA 1.304 57.711 56.400 0.011 0.000 0.803 9 E CB 0.006 29.714 29.700 0.013 0.000 0.761 9 E HN 0.482 nan 8.360 nan 0.000 0.451 10 T N 1.316 115.880 114.554 0.016 0.000 2.746 10 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 10 T C 1.368 176.076 174.700 0.013 0.000 1.039 10 T CA 1.310 63.420 62.100 0.016 0.000 1.142 10 T CB -0.136 68.744 68.868 0.020 0.000 0.866 10 T HN 0.173 nan 8.240 nan 0.000 0.444 11 N N 1.640 120.349 118.700 0.014 0.000 2.280 11 N HA 0.013 4.753 4.740 -0.000 0.000 0.192 11 N C -0.053 175.461 175.510 0.007 0.000 1.109 11 N CA 0.089 53.146 53.050 0.011 0.000 0.855 11 N CB -0.109 38.386 38.487 0.014 0.000 0.974 11 N HN 0.580 nan 8.380 nan 0.000 0.482 12 N N 1.019 119.723 118.700 0.006 0.000 2.698 12 N HA -0.205 4.535 4.740 -0.000 0.000 0.258 12 N C -0.811 174.699 175.510 0.001 0.000 0.978 12 N CA 0.680 53.732 53.050 0.003 0.000 0.777 12 N CB -1.517 36.972 38.487 0.003 0.000 0.907 12 N HN 0.199 nan 8.380 nan 0.000 0.543 13 S N -1.453 114.247 115.700 -0.000 0.000 2.715 13 S HA 0.342 4.812 4.470 -0.000 0.000 0.290 13 S C -2.490 172.108 174.600 -0.005 0.000 1.008 13 S CA -0.599 57.599 58.200 -0.003 0.000 0.850 13 S CB 1.154 64.354 63.200 -0.001 0.000 1.059 13 S HN -0.077 nan 8.310 nan 0.000 0.455 14 P HA 0.068 nan 4.420 nan 0.000 0.220 14 P C 0.005 177.302 177.300 -0.005 0.000 1.148 14 P CA 0.666 63.754 63.100 -0.020 0.000 0.803 14 P CB 0.018 31.699 31.700 -0.031 0.000 0.782 15 S N -0.360 115.340 115.700 0.001 0.000 2.525 15 S HA 0.030 4.500 4.470 -0.000 0.000 0.285 15 S C 1.245 175.856 174.600 0.017 0.000 1.283 15 S CA 0.401 58.606 58.200 0.009 0.000 1.072 15 S CB 0.125 63.329 63.200 0.005 0.000 0.867 15 S HN 0.149 nan 8.310 nan 0.000 0.492 16 T N 2.378 116.949 114.554 0.028 0.000 3.081 16 T HA 0.378 4.728 4.350 -0.000 0.000 0.255 16 T C 0.745 175.459 174.700 0.024 0.000 1.113 16 T CA 0.740 62.861 62.100 0.035 0.000 1.082 16 T CB 0.116 69.019 68.868 0.058 0.000 0.939 16 T HN 0.726 nan 8.240 nan 0.000 0.506 17 A N 0.194 123.024 122.820 0.017 0.000 2.583 17 A HA 0.762 5.082 4.320 -0.000 0.000 0.299 17 A C -1.663 175.926 177.584 0.007 0.000 1.258 17 A CA -0.706 51.337 52.037 0.011 0.000 0.682 17 A CB 0.252 19.258 19.000 0.009 0.000 1.332 17 A HN 0.125 nan 8.150 nan 0.000 0.485 18 L N 0.881 122.107 121.223 0.005 0.000 2.418 18 L HA 0.565 4.905 4.340 -0.000 0.000 0.265 18 L C 1.170 178.041 176.870 0.001 0.000 1.143 18 L CA 0.841 55.683 54.840 0.003 0.000 0.809 18 L CB 0.992 43.052 42.059 0.002 0.000 1.124 18 L HN 0.946 nan 8.230 nan 0.000 0.456 19 G N 1.685 110.485 108.800 0.001 0.000 2.616 19 G HA2 0.375 4.335 3.960 -0.000 0.000 0.268 19 G HA3 0.375 4.335 3.960 -0.000 0.000 0.268 19 G C -1.008 173.891 174.900 -0.002 0.000 1.213 19 G CA -0.275 44.824 45.100 -0.001 0.000 0.926 19 G HN 0.633 nan 8.290 nan 0.000 0.523 20 Q N -0.856 118.942 119.800 -0.003 0.000 2.389 20 Q HA 0.403 4.743 4.340 -0.000 0.000 0.277 20 Q C 0.136 176.134 176.000 -0.003 0.000 1.082 20 Q CA -0.924 54.877 55.803 -0.003 0.000 0.810 20 Q CB 1.972 30.706 28.738 -0.006 0.000 1.374 20 Q HN 0.685 nan 8.270 nan 0.000 0.422 21 I N 0.937 121.506 120.570 -0.002 0.000 2.752 21 I HA 0.010 4.180 4.170 -0.000 0.000 0.289 21 I C 1.101 177.217 176.117 -0.002 0.000 1.197 21 I CA 0.278 61.577 61.300 -0.002 0.000 1.432 21 I CB 0.789 38.789 38.000 -0.001 0.000 1.359 21 I HN 0.748 nan 8.210 nan 0.000 0.571 22 S N 2.774 118.473 115.700 -0.002 0.000 2.423 22 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 22 S C 1.410 176.009 174.600 -0.001 0.000 1.014 22 S CA 1.025 59.224 58.200 -0.001 0.000 0.965 22 S CB -0.290 62.909 63.200 -0.001 0.000 0.785 22 S HN 0.835 nan 8.310 nan 0.000 0.495 23 E N 1.928 122.128 120.200 -0.000 0.000 2.160 23 E HA 0.032 4.381 4.350 -0.000 0.000 0.195 23 E C 1.751 178.351 176.600 0.000 0.000 0.991 23 E CA 1.238 57.639 56.400 0.000 0.000 0.810 23 E CB -0.723 28.977 29.700 0.000 0.000 0.742 23 E HN 0.693 nan 8.360 nan 0.000 0.466 24 G N -0.410 108.390 108.800 -0.001 0.000 3.609 24 G HA2 0.259 4.218 3.960 -0.000 0.000 0.280 24 G HA3 0.259 4.218 3.960 -0.000 0.000 0.280 24 G C -0.280 174.619 174.900 -0.002 0.000 1.155 24 G CA -0.368 44.732 45.100 -0.001 0.000 0.876 24 G HN 0.079 nan 8.290 nan 0.000 0.535 25 L N 1.475 122.696 121.223 -0.002 0.000 2.356 25 L HA 0.607 4.947 4.340 -0.000 0.000 0.277 25 L C -0.903 175.966 176.870 -0.002 0.000 0.996 25 L CA -0.334 54.503 54.840 -0.005 0.000 0.822 25 L CB 2.322 44.376 42.059 -0.008 0.000 1.256 25 L HN 0.007 nan 8.230 nan 0.000 0.413 26 T N -0.133 114.420 114.554 -0.002 0.000 2.921 26 T HA 0.346 4.696 4.350 -0.000 0.000 0.297 26 T C 0.239 174.944 174.700 0.007 0.000 1.013 26 T CA -0.493 61.610 62.100 0.005 0.000 0.990 26 T CB 1.653 70.526 68.868 0.009 0.000 1.023 26 T HN 0.638 nan 8.240 nan 0.000 0.447 27 T N 0.045 114.609 114.554 0.017 0.000 3.339 27 T HA 0.170 4.520 4.350 -0.000 0.000 0.292 27 T C 1.357 176.104 174.700 0.077 0.000 1.012 27 T CA -0.424 61.698 62.100 0.037 0.000 0.937 27 T CB -0.088 68.782 68.868 0.004 0.000 1.164 27 T HN 0.279 nan 8.240 nan 0.000 0.509 28 L N 2.553 123.807 121.223 0.052 0.000 2.079 28 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 28 L C 2.332 179.233 176.870 0.052 0.000 1.081 28 L CA 2.370 57.237 54.840 0.046 0.000 0.752 28 L CB -0.604 41.472 42.059 0.029 0.000 0.896 28 L HN 0.548 nan 8.230 nan 0.000 0.433 29 S N -2.618 113.118 115.700 0.060 0.000 2.524 29 S HA -0.029 4.441 4.470 -0.000 0.000 0.216 29 S C 0.942 175.583 174.600 0.068 0.000 0.987 29 S CA -0.255 57.975 58.200 0.050 0.000 0.909 29 S CB -0.905 62.319 63.200 0.040 0.000 0.781 29 S HN 0.593 nan 8.310 nan 0.000 0.521 30 H N 1.810 120.883 119.070 0.005 0.000 3.004 30 H HA 0.373 4.929 4.556 -0.000 0.000 0.316 30 H C -0.593 174.739 175.328 0.007 0.000 1.014 30 H CA 0.072 56.124 56.048 0.006 0.000 1.454 30 H CB -0.016 29.751 29.762 0.008 0.000 1.472 30 H HN 0.328 nan 8.280 nan 0.000 0.571 31 I N 9.012 129.274 120.570 -0.513 0.000 2.411 31 I HA 0.229 4.399 4.170 -0.000 0.000 0.284 31 I C -1.950 173.864 176.117 -0.506 0.000 1.012 31 I CA -2.022 59.044 61.300 -0.388 0.000 1.119 31 I CB 1.690 39.586 38.000 -0.173 0.000 1.261 31 I HN 0.619 nan 8.210 nan 0.000 0.448 32 P HA 0.181 nan 4.420 nan 0.000 0.275 32 P C -0.787 176.455 177.300 -0.097 0.000 1.227 32 P CA -0.114 62.861 63.100 -0.208 0.000 0.781 32 P CB 2.393 34.061 31.700 -0.053 0.000 0.906 33 V N 4.092 123.977 119.914 -0.048 0.000 2.864 33 V HA 0.138 4.258 4.120 -0.000 0.000 0.314 33 V C 1.580 177.674 176.094 -0.000 0.000 1.073 33 V CA -0.813 61.471 62.300 -0.026 0.000 0.956 33 V CB 1.710 33.517 31.823 -0.026 0.000 1.023 33 V HN 0.506 nan 8.190 nan 0.000 0.435 34 L N 3.927 125.150 121.223 0.001 0.000 2.129 34 L HA 0.007 4.347 4.340 -0.000 0.000 0.212 34 L C 1.478 178.357 176.870 0.015 0.000 1.087 34 L CA 1.712 56.559 54.840 0.012 0.000 0.757 34 L CB -0.530 41.533 42.059 0.007 0.000 0.896 34 L HN 0.824 nan 8.230 nan 0.000 0.434 35 G N 0.381 109.184 108.800 0.005 0.000 2.327 35 G HA2 0.378 4.338 3.960 -0.000 0.000 0.302 35 G HA3 0.378 4.338 3.960 -0.000 0.000 0.302 35 G C -0.413 174.486 174.900 -0.001 0.000 1.113 35 G CA -0.408 44.692 45.100 -0.001 0.000 0.921 35 G HN 0.138 nan 8.290 nan 0.000 0.425 36 N N 1.477 120.177 118.700 -0.001 0.000 3.439 36 N HA 0.296 5.035 4.740 -0.000 0.000 0.343 36 N C 1.397 176.857 175.510 -0.083 0.000 1.597 36 N CA -0.809 52.230 53.050 -0.018 0.000 0.733 36 N CB 0.872 39.378 38.487 0.031 0.000 1.973 36 N HN 0.197 nan 8.380 nan 0.000 0.646 37 I N -0.090 120.367 120.570 -0.189 0.000 2.546 37 I HA -0.051 4.119 4.170 -0.000 0.000 0.255 37 I C 0.565 176.384 176.117 -0.497 0.000 1.163 37 I CA 1.393 62.451 61.300 -0.403 0.000 1.457 37 I CB -0.130 37.488 38.000 -0.638 0.000 1.092 37 I HN 0.254 nan 8.210 nan 0.000 0.434 38 F N -0.544 119.407 119.950 0.001 0.000 2.661 38 F HA 0.188 4.714 4.527 -0.000 0.000 0.306 38 F C 2.121 177.919 175.800 -0.003 0.000 1.094 38 F CA -0.018 57.983 58.000 0.001 0.000 1.254 38 F CB -0.220 38.786 39.000 0.009 0.000 1.040 38 F HN -0.178 nan 8.300 nan 0.000 0.562 39 S N -1.004 114.757 115.700 0.102 0.000 2.489 39 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 39 S C 0.911 175.520 174.600 0.016 0.000 0.995 39 S CA 0.754 58.990 58.200 0.060 0.000 0.934 39 S CB -0.167 63.051 63.200 0.029 0.000 0.771 39 S HN 0.129 nan 8.310 nan 0.000 0.522 40 T N 4.585 119.133 114.554 -0.010 0.000 2.801 40 T HA 0.331 4.681 4.350 -0.000 0.000 0.306 40 T C -2.485 172.167 174.700 -0.081 0.000 1.020 40 T CA -1.314 60.744 62.100 -0.070 0.000 0.948 40 T CB 1.221 70.034 68.868 -0.092 0.000 0.962 40 T HN 0.121 nan 8.240 nan 0.000 0.465 41 P HA 0.222 nan 4.420 nan 0.000 0.268 41 P C 0.720 177.885 177.300 -0.224 0.000 1.204 41 P CA -0.330 62.697 63.100 -0.121 0.000 0.768 41 P CB 0.844 32.490 31.700 -0.091 0.000 0.842 42 A N 4.260 127.055 122.820 -0.042 0.000 2.131 42 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 42 A C 1.763 179.358 177.584 0.018 0.000 1.158 42 A CA 0.928 52.959 52.037 -0.011 0.000 0.665 42 A CB -1.246 17.792 19.000 0.064 0.000 0.795 42 A HN 0.851 nan 8.150 nan 0.000 0.460 43 W N -0.712 120.602 121.300 0.022 0.000 2.699 43 W HA 0.195 4.855 4.660 -0.000 0.000 0.249 43 W C -0.056 176.474 176.519 0.017 0.000 1.280 43 W CA -0.136 57.220 57.345 0.018 0.000 1.345 43 W CB -0.717 28.749 29.460 0.010 0.000 1.128 43 W HN 0.193 nan 8.180 nan 0.000 0.642 44 I N 3.810 124.070 120.570 -0.516 0.000 2.213 44 I HA 0.080 4.250 4.170 -0.000 0.000 0.295 44 I C 0.424 176.436 176.117 -0.174 0.000 1.172 44 I CA 0.295 61.303 61.300 -0.487 0.000 1.443 44 I CB -0.484 37.088 38.000 -0.713 0.000 1.491 44 I HN -0.065 nan 8.210 nan 0.000 0.652 45 S N 3.039 118.723 115.700 -0.027 0.000 2.596 45 S HA 0.752 5.222 4.470 -0.000 0.000 0.270 45 S C -0.206 174.427 174.600 0.055 0.000 1.155 45 S CA -0.420 57.782 58.200 0.004 0.000 0.827 45 S CB 2.143 65.349 63.200 0.009 0.000 1.130 45 S HN 0.343 nan 8.310 nan 0.000 0.467 46 A N 0.742 123.590 122.820 0.048 0.000 2.564 46 A HA 0.431 4.751 4.320 -0.000 0.000 0.279 46 A C 0.275 177.895 177.584 0.059 0.000 1.232 46 A CA -0.488 51.591 52.037 0.069 0.000 0.950 46 A CB -0.250 18.785 19.000 0.059 0.000 1.138 46 A HN 0.689 nan 8.150 nan 0.000 0.526 47 K N 0.231 120.661 120.400 0.050 0.000 2.436 47 K HA 0.318 4.638 4.320 -0.000 0.000 0.275 47 K C 1.512 178.143 176.600 0.051 0.000 0.999 47 K CA 0.171 56.482 56.287 0.041 0.000 0.980 47 K CB 0.765 33.285 32.500 0.035 0.000 0.919 47 K HN 0.291 nan 8.250 nan 0.000 0.484 48 A N 3.464 126.305 122.820 0.035 0.000 1.894 48 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 48 A C 2.245 179.857 177.584 0.047 0.000 1.237 48 A CA 2.695 54.750 52.037 0.030 0.000 0.660 48 A CB -1.091 17.914 19.000 0.008 0.000 0.835 48 A HN 0.905 nan 8.150 nan 0.000 0.461 49 A N -0.736 122.111 122.820 0.045 0.000 1.917 49 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 49 A C 1.833 179.470 177.584 0.088 0.000 1.182 49 A CA 2.037 54.108 52.037 0.057 0.000 0.633 49 A CB -0.682 18.346 19.000 0.047 0.000 0.819 49 A HN 0.587 nan 8.150 nan 0.000 0.448 50 D N -0.134 120.322 120.400 0.093 0.000 2.117 50 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 50 D C 1.999 178.397 176.300 0.163 0.000 0.982 50 D CA 1.022 55.094 54.000 0.120 0.000 0.828 50 D CB -0.261 40.606 40.800 0.112 0.000 0.967 50 D HN 0.451 nan 8.370 nan 0.000 0.464 51 L N 0.836 122.165 121.223 0.177 0.000 2.093 51 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 51 L C 2.601 179.694 176.870 0.371 0.000 1.085 51 L CA 0.836 55.843 54.840 0.278 0.000 0.755 51 L CB -0.354 41.844 42.059 0.231 0.000 0.904 51 L HN -0.034 nan 8.230 nan 0.000 0.435 52 A N 0.299 123.264 122.820 0.242 0.000 1.877 52 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 52 A C 2.321 180.133 177.584 0.381 0.000 1.186 52 A CA 1.666 53.874 52.037 0.285 0.000 0.620 52 A CB -0.351 18.723 19.000 0.124 0.000 0.822 52 A HN 0.285 nan 8.150 nan 0.000 0.443 53 K N -0.889 119.658 120.400 0.245 0.000 2.097 53 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 53 K C 1.912 178.605 176.600 0.156 0.000 1.049 53 K CA 1.349 57.747 56.287 0.185 0.000 0.933 53 K CB -0.399 32.175 32.500 0.124 0.000 0.717 53 K HN 0.391 nan 8.250 nan 0.000 0.442 54 L N 0.425 121.750 121.223 0.171 0.000 2.042 54 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 54 L C 1.509 178.348 176.870 -0.051 0.000 1.076 54 L CA 1.747 56.616 54.840 0.049 0.000 0.749 54 L CB -0.371 41.720 42.059 0.053 0.000 0.893 54 L HN 0.037 nan 8.230 nan 0.000 0.432 55 F N 0.302 120.308 119.950 0.093 0.000 2.769 55 F HA 0.303 4.830 4.527 -0.000 0.000 0.304 55 F C 1.855 177.563 175.800 -0.153 0.000 1.158 55 F CA 0.648 58.673 58.000 0.041 0.000 1.398 55 F CB -0.449 38.666 39.000 0.191 0.000 1.094 55 F HN 0.277 nan 8.300 nan 0.000 0.553 56 G N -0.878 107.920 108.800 -0.004 0.000 2.175 56 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 56 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 56 G C 0.343 175.130 174.900 -0.188 0.000 0.982 56 G CA -0.404 44.612 45.100 -0.139 0.000 0.641 56 G HN 0.207 nan 8.290 nan 0.000 0.527 57 F N 0.000 120.003 119.950 0.089 0.000 2.286 57 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 57 F CA 0.000 58.037 58.000 0.062 0.000 1.383 57 F CB 0.000 39.037 39.000 0.061 0.000 1.145 57 F HN 0.000 nan 8.300 nan 0.000 0.574