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 3hux_1_3 DATA FIRST_RESID 2 DATA SEQUENCE PRLKVKLVKS PIGYPKDQKA ALKALGLRRL QQERVLEDTP AIRGNVEKVA DATA SEQUENCE HLVRVEVVE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 3 R N -0.634 119.863 120.500 -0.006 0.000 2.869 3 R HA 0.879 5.219 4.340 -0.000 0.000 0.263 3 R C -0.998 175.298 176.300 -0.008 0.000 1.066 3 R CA -0.675 55.420 56.100 -0.007 0.000 0.960 3 R CB 1.684 31.980 30.300 -0.007 0.000 1.221 3 R HN 0.033 nan 8.270 nan 0.000 0.474 4 L N 0.481 121.698 121.223 -0.010 0.000 2.388 4 L HA 0.535 4.875 4.340 -0.000 0.000 0.264 4 L C -0.997 175.865 176.870 -0.013 0.000 0.998 4 L CA -0.643 54.190 54.840 -0.011 0.000 0.817 4 L CB 2.216 44.267 42.059 -0.013 0.000 1.338 4 L HN 0.448 nan 8.230 nan 0.000 0.414 5 K N 3.037 123.429 120.400 -0.014 0.000 2.626 5 K HA 0.420 4.740 4.320 -0.000 0.000 0.223 5 K C -1.126 175.463 176.600 -0.020 0.000 0.992 5 K CA -0.451 55.827 56.287 -0.016 0.000 1.024 5 K CB 1.485 33.977 32.500 -0.013 0.000 1.225 5 K HN 0.409 nan 8.250 nan 0.000 0.498 6 V N 1.148 121.047 119.914 -0.024 0.000 2.743 6 V HA 0.582 4.702 4.120 -0.000 0.000 0.301 6 V C -0.927 175.148 176.094 -0.032 0.000 1.057 6 V CA -0.386 61.895 62.300 -0.032 0.000 1.006 6 V CB 1.450 33.249 31.823 -0.040 0.000 1.024 6 V HN 0.743 nan 8.190 nan 0.000 0.473 7 K N 4.896 125.274 120.400 -0.037 0.000 2.601 7 K HA 0.420 4.740 4.320 -0.000 0.000 0.249 7 K C -1.326 175.247 176.600 -0.046 0.000 0.966 7 K CA -0.782 55.485 56.287 -0.035 0.000 0.827 7 K CB 1.774 34.258 32.500 -0.026 0.000 1.178 7 K HN 0.893 nan 8.250 nan 0.000 0.437 8 L N 6.924 128.118 121.223 -0.049 0.000 2.500 8 L HA 0.090 4.430 4.340 -0.000 0.000 0.272 8 L C 0.630 177.471 176.870 -0.049 0.000 1.149 8 L CA 0.422 55.224 54.840 -0.062 0.000 0.897 8 L CB 1.035 43.059 42.059 -0.059 0.000 1.178 8 L HN 0.774 nan 8.230 nan 0.000 0.473 9 V N 1.937 121.818 119.914 -0.055 0.000 3.605 9 V HA 0.342 4.462 4.120 -0.000 0.000 0.284 9 V C 0.473 176.550 176.094 -0.028 0.000 1.386 9 V CA -0.148 62.131 62.300 -0.035 0.000 1.053 9 V CB 0.120 31.927 31.823 -0.028 0.000 0.857 9 V HN 0.751 nan 8.190 nan 0.000 0.436 10 K N 0.933 121.304 120.400 -0.048 0.000 2.541 10 K HA 0.464 4.784 4.320 -0.000 0.000 0.250 10 K C -0.367 176.214 176.600 -0.031 0.000 0.950 10 K CA -0.307 55.966 56.287 -0.024 0.000 0.805 10 K CB 2.154 34.646 32.500 -0.012 0.000 1.166 10 K HN 0.181 nan 8.250 nan 0.000 0.430 11 S N 4.340 120.054 115.700 0.022 0.000 2.626 11 S HA 0.016 4.486 4.470 -0.000 0.000 0.303 11 S C -1.427 173.227 174.600 0.090 0.000 1.256 11 S CA -0.779 57.449 58.200 0.047 0.000 1.069 11 S CB 0.497 63.739 63.200 0.070 0.000 0.807 11 S HN 0.518 nan 8.310 nan 0.000 0.500 12 P HA 0.160 nan 4.420 nan 0.000 0.257 12 P C 0.040 177.502 177.300 0.271 0.000 1.281 12 P CA 0.037 63.208 63.100 0.118 0.000 0.826 12 P CB -0.112 31.587 31.700 -0.002 0.000 1.237 13 I N 1.032 121.716 120.570 0.189 0.000 2.725 13 I HA 0.070 4.240 4.170 -0.000 0.000 0.296 13 I C 1.475 177.665 176.117 0.123 0.000 1.155 13 I CA 1.132 62.509 61.300 0.128 0.000 1.450 13 I CB -0.917 37.131 38.000 0.080 0.000 1.478 13 I HN 0.186 nan 8.210 nan 0.000 0.642 14 G N 4.177 113.034 108.800 0.095 0.000 2.421 14 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.188 14 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.188 14 G C -0.002 174.827 174.900 -0.118 0.000 1.001 14 G CA -0.685 44.392 45.100 -0.037 0.000 0.693 14 G HN 0.391 nan 8.290 nan 0.000 0.479 15 Y N 1.512 121.834 120.300 0.037 0.000 2.289 15 Y HA 0.553 5.103 4.550 0.000 0.000 0.332 15 Y C -1.576 174.346 175.900 0.037 0.000 1.324 15 Y CA -1.820 56.310 58.100 0.051 0.000 1.478 15 Y CB 0.219 38.735 38.460 0.093 0.000 1.378 15 Y HN -0.019 nan 8.280 nan 0.000 0.558 16 P HA 0.041 nan 4.420 nan 0.000 0.272 16 P C 0.244 177.603 177.300 0.098 0.000 1.240 16 P CA -0.317 62.850 63.100 0.111 0.000 0.791 16 P CB 0.784 32.540 31.700 0.094 0.000 0.978 17 K N 1.597 122.034 120.400 0.062 0.000 2.001 17 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 17 K C 1.451 178.078 176.600 0.045 0.000 1.050 17 K CA 2.145 58.460 56.287 0.047 0.000 0.934 17 K CB -1.294 31.225 32.500 0.032 0.000 0.718 17 K HN 0.640 nan 8.250 nan 0.000 0.443 18 D N 1.077 121.503 120.400 0.043 0.000 2.203 18 D HA -0.241 4.399 4.640 -0.000 0.000 0.199 18 D C 1.703 178.026 176.300 0.037 0.000 0.997 18 D CA 1.447 55.469 54.000 0.037 0.000 0.863 18 D CB -0.441 40.382 40.800 0.038 0.000 0.928 18 D HN 0.423 nan 8.370 nan 0.000 0.458 19 Q N 0.341 120.176 119.800 0.059 0.000 2.137 19 Q HA -0.006 4.334 4.340 -0.000 0.000 0.198 19 Q C 2.190 178.195 176.000 0.009 0.000 0.960 19 Q CA 0.761 56.588 55.803 0.041 0.000 0.847 19 Q CB -0.001 28.792 28.738 0.091 0.000 0.915 19 Q HN 0.325 nan 8.270 nan 0.000 0.448 20 K N 0.840 121.260 120.400 0.033 0.000 2.148 20 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 20 K C 2.057 178.659 176.600 0.004 0.000 1.050 20 K CA 1.078 57.375 56.287 0.017 0.000 0.942 20 K CB -0.104 32.417 32.500 0.036 0.000 0.724 20 K HN 0.110 nan 8.250 nan 0.000 0.446 21 A N 1.654 124.481 122.820 0.011 0.000 1.930 21 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 21 A C 2.374 179.956 177.584 -0.003 0.000 1.175 21 A CA 1.648 53.689 52.037 0.006 0.000 0.627 21 A CB -0.665 18.342 19.000 0.011 0.000 0.815 21 A HN 0.306 nan 8.150 nan 0.000 0.443 22 A N 0.215 123.031 122.820 -0.008 0.000 1.841 22 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 22 A C 2.120 179.687 177.584 -0.029 0.000 1.199 22 A CA 1.594 53.620 52.037 -0.018 0.000 0.621 22 A CB -0.920 18.064 19.000 -0.026 0.000 0.835 22 A HN 0.477 nan 8.150 nan 0.000 0.445 23 L N -0.830 120.368 121.223 -0.042 0.000 2.103 23 L HA -0.318 4.022 4.340 -0.000 0.000 0.215 23 L C 2.640 179.492 176.870 -0.029 0.000 1.080 23 L CA 2.136 56.949 54.840 -0.046 0.000 0.764 23 L CB -0.520 41.507 42.059 -0.053 0.000 0.890 23 L HN 0.448 nan 8.230 nan 0.000 0.435 24 K N 0.181 120.569 120.400 -0.019 0.000 2.009 24 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 24 K C 2.077 178.669 176.600 -0.013 0.000 1.049 24 K CA 1.604 57.883 56.287 -0.013 0.000 0.929 24 K CB -0.380 32.116 32.500 -0.006 0.000 0.714 24 K HN 0.268 nan 8.250 nan 0.000 0.440 25 A N 0.850 123.663 122.820 -0.013 0.000 1.859 25 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 25 A C 2.197 179.772 177.584 -0.015 0.000 1.198 25 A CA 2.091 54.121 52.037 -0.012 0.000 0.629 25 A CB -1.072 17.921 19.000 -0.011 0.000 0.830 25 A HN 0.350 nan 8.150 nan 0.000 0.446 26 L N -1.349 119.861 121.223 -0.021 0.000 2.189 26 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 26 L C 1.799 178.657 176.870 -0.021 0.000 1.097 26 L CA 0.906 55.732 54.840 -0.023 0.000 0.764 26 L CB -0.751 41.288 42.059 -0.033 0.000 0.900 26 L HN 0.747 nan 8.230 nan 0.000 0.436 27 G N -0.189 108.599 108.800 -0.019 0.000 2.130 27 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 27 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 27 G C 0.040 174.929 174.900 -0.019 0.000 0.999 27 G CA -0.423 44.667 45.100 -0.016 0.000 0.686 27 G HN 0.167 nan 8.290 nan 0.000 0.515 28 L N -0.370 120.838 121.223 -0.024 0.000 2.350 28 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 28 L C 1.587 178.443 176.870 -0.022 0.000 1.099 28 L CA -0.805 54.019 54.840 -0.027 0.000 0.808 28 L CB 1.010 43.045 42.059 -0.040 0.000 1.149 28 L HN 0.142 nan 8.230 nan 0.000 0.442 29 R N 1.894 122.383 120.500 -0.019 0.000 2.437 29 R HA 0.260 4.600 4.340 -0.000 0.000 0.184 29 R C 0.189 176.482 176.300 -0.012 0.000 0.850 29 R CA 0.130 56.222 56.100 -0.013 0.000 1.073 29 R CB 0.544 30.838 30.300 -0.010 0.000 1.336 29 R HN 0.588 nan 8.270 nan 0.000 0.640 30 R N 0.186 120.678 120.500 -0.013 0.000 2.943 30 R HA 0.548 4.888 4.340 -0.000 0.000 0.246 30 R C -0.488 175.803 176.300 -0.015 0.000 1.201 30 R CA -0.914 55.180 56.100 -0.010 0.000 1.056 30 R CB 0.775 31.071 30.300 -0.007 0.000 1.243 30 R HN -0.200 nan 8.270 nan 0.000 0.498 31 L N 1.847 123.063 121.223 -0.012 0.000 2.421 31 L HA 0.134 4.474 4.340 -0.000 0.000 0.263 31 L C 0.148 177.010 176.870 -0.014 0.000 1.122 31 L CA 0.263 55.094 54.840 -0.015 0.000 0.804 31 L CB 0.668 42.721 42.059 -0.009 0.000 1.150 31 L HN 0.566 nan 8.230 nan 0.000 0.457 32 Q N -0.162 119.627 119.800 -0.017 0.000 2.481 32 Q HA -0.261 4.079 4.340 -0.000 0.000 0.258 32 Q C -0.243 175.748 176.000 -0.015 0.000 0.961 32 Q CA 0.962 56.756 55.803 -0.015 0.000 1.121 32 Q CB -1.815 26.918 28.738 -0.009 0.000 1.503 32 Q HN 0.763 nan 8.270 nan 0.000 0.544 33 Q N 0.757 120.546 119.800 -0.018 0.000 2.256 33 Q HA 0.326 4.666 4.340 -0.000 0.000 0.254 33 Q C -0.668 175.320 176.000 -0.020 0.000 0.916 33 Q CA -0.067 55.725 55.803 -0.017 0.000 0.932 33 Q CB 0.820 29.547 28.738 -0.018 0.000 1.207 33 Q HN 0.150 nan 8.270 nan 0.000 0.426 34 E N 3.993 124.183 120.200 -0.017 0.000 2.158 34 E HA 0.408 4.758 4.350 -0.000 0.000 0.271 34 E C -0.969 175.621 176.600 -0.017 0.000 0.911 34 E CA -0.625 55.764 56.400 -0.018 0.000 0.767 34 E CB 2.055 31.747 29.700 -0.015 0.000 1.120 34 E HN 0.395 nan 8.360 nan 0.000 0.405 35 R N 2.297 122.786 120.500 -0.019 0.000 2.514 35 R HA 0.257 4.597 4.340 -0.000 0.000 0.296 35 R C -1.052 175.238 176.300 -0.017 0.000 1.012 35 R CA -0.609 55.481 56.100 -0.017 0.000 0.897 35 R CB 1.520 31.809 30.300 -0.019 0.000 1.184 35 R HN 0.442 nan 8.270 nan 0.000 0.440 36 V N 4.307 124.213 119.914 -0.014 0.000 2.432 36 V HA 0.599 4.719 4.120 -0.000 0.000 0.275 36 V C -0.536 175.551 176.094 -0.012 0.000 1.043 36 V CA -0.399 61.894 62.300 -0.013 0.000 0.925 36 V CB 0.935 32.752 31.823 -0.010 0.000 0.985 36 V HN 0.616 nan 8.190 nan 0.000 0.466 37 L N 1.957 123.173 121.223 -0.012 0.000 2.283 37 L HA 0.713 5.053 4.340 -0.000 0.000 0.259 37 L C 0.130 176.994 176.870 -0.010 0.000 1.027 37 L CA -1.116 53.718 54.840 -0.011 0.000 0.828 37 L CB 1.602 43.653 42.059 -0.013 0.000 1.380 37 L HN 0.526 nan 8.230 nan 0.000 0.425 38 E N 0.580 120.775 120.200 -0.008 0.000 2.461 38 E HA -0.076 4.274 4.350 -0.000 0.000 0.263 38 E C -0.736 175.859 176.600 -0.008 0.000 1.143 38 E CA 0.460 56.856 56.400 -0.007 0.000 0.994 38 E CB 0.345 30.041 29.700 -0.006 0.000 0.973 38 E HN 0.491 nan 8.360 nan 0.000 0.457 39 D N 1.058 121.454 120.400 -0.007 0.000 2.622 39 D HA 0.140 4.780 4.640 -0.000 0.000 0.262 39 D C -1.132 175.165 176.300 -0.005 0.000 1.189 39 D CA -0.251 53.745 54.000 -0.007 0.000 0.985 39 D CB -0.264 40.532 40.800 -0.006 0.000 0.994 39 D HN 0.322 nan 8.370 nan 0.000 0.513 40 T N -0.389 114.161 114.554 -0.006 0.000 2.932 40 T HA 0.509 4.859 4.350 -0.000 0.000 0.289 40 T C -1.873 172.824 174.700 -0.004 0.000 1.039 40 T CA -2.087 60.010 62.100 -0.005 0.000 1.024 40 T CB 2.083 70.948 68.868 -0.004 0.000 1.090 40 T HN -0.198 nan 8.240 nan 0.000 0.496 41 P HA -0.066 nan 4.420 nan 0.000 0.216 41 P C 1.566 178.865 177.300 -0.003 0.000 1.153 41 P CA 1.748 64.847 63.100 -0.002 0.000 0.858 41 P CB -0.189 31.510 31.700 -0.001 0.000 0.789 42 A N -0.900 121.918 122.820 -0.003 0.000 1.933 42 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 42 A C 2.034 179.614 177.584 -0.006 0.000 1.175 42 A CA 1.553 53.588 52.037 -0.004 0.000 0.628 42 A CB -1.293 17.704 19.000 -0.003 0.000 0.814 42 A HN 0.036 nan 8.150 nan 0.000 0.444 43 I N -0.993 119.573 120.570 -0.007 0.000 2.272 43 I HA -0.052 4.118 4.170 -0.000 0.000 0.235 43 I C 2.417 178.527 176.117 -0.012 0.000 1.071 43 I CA 1.248 62.542 61.300 -0.010 0.000 1.374 43 I CB -1.610 36.384 38.000 -0.011 0.000 1.121 43 I HN 0.345 nan 8.210 nan 0.000 0.420 44 R N 0.889 121.383 120.500 -0.010 0.000 2.134 44 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 44 R C 2.293 178.588 176.300 -0.009 0.000 1.143 44 R CA 2.096 58.190 56.100 -0.010 0.000 0.957 44 R CB -0.733 29.563 30.300 -0.007 0.000 0.867 44 R HN 0.501 nan 8.270 nan 0.000 0.441 45 G N -0.563 108.233 108.800 -0.006 0.000 2.462 45 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 45 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 45 G C 1.130 176.027 174.900 -0.004 0.000 1.121 45 G CA 1.111 46.209 45.100 -0.003 0.000 0.758 45 G HN 0.477 nan 8.290 nan 0.000 0.559 46 N N -0.766 117.928 118.700 -0.010 0.000 2.290 46 N HA -0.026 4.714 4.740 -0.000 0.000 0.179 46 N C 2.271 177.764 175.510 -0.028 0.000 1.016 46 N CA 0.518 53.559 53.050 -0.015 0.000 0.871 46 N CB 0.161 38.638 38.487 -0.017 0.000 0.987 46 N HN 0.150 nan 8.380 nan 0.000 0.431 47 V N 2.064 121.960 119.914 -0.030 0.000 2.343 47 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 47 V C 1.992 178.063 176.094 -0.039 0.000 1.051 47 V CA 1.465 63.740 62.300 -0.042 0.000 1.036 47 V CB -0.584 31.218 31.823 -0.034 0.000 0.654 47 V HN 0.330 nan 8.190 nan 0.000 0.451 48 E N 0.845 121.035 120.200 -0.018 0.000 2.097 48 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 48 E C 2.145 178.751 176.600 0.010 0.000 1.000 48 E CA 1.591 57.991 56.400 -0.001 0.000 0.804 48 E CB -0.395 29.309 29.700 0.007 0.000 0.740 48 E HN 0.631 nan 8.360 nan 0.000 0.454 49 K N 1.384 121.786 120.400 0.004 0.000 2.148 49 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 49 K C 1.476 178.076 176.600 -0.001 0.000 1.050 49 K CA 1.269 57.573 56.287 0.027 0.000 0.942 49 K CB 0.245 32.756 32.500 0.019 0.000 0.724 49 K HN 0.121 nan 8.250 nan 0.000 0.446 50 V N -1.777 118.067 119.914 -0.117 0.000 2.993 50 V HA 0.377 4.497 4.120 -0.000 0.000 0.377 50 V C 1.271 177.141 176.094 -0.375 0.000 1.318 50 V CA 0.077 62.170 62.300 -0.344 0.000 1.312 50 V CB -0.164 31.497 31.823 -0.271 0.000 1.342 50 V HN 0.190 nan 8.190 nan 0.000 0.544 51 A N 2.195 124.908 122.820 -0.178 0.000 1.849 51 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 51 A C 2.050 179.570 177.584 -0.106 0.000 1.202 51 A CA 2.728 54.727 52.037 -0.063 0.000 0.629 51 A CB -1.133 17.912 19.000 0.075 0.000 0.834 51 A HN 0.974 nan 8.150 nan 0.000 0.447 52 H N -0.559 118.477 119.070 -0.058 0.000 2.289 52 H HA -0.083 4.473 4.556 -0.000 0.000 0.296 52 H C 1.745 177.013 175.328 -0.100 0.000 1.091 52 H CA 1.554 57.565 56.048 -0.062 0.000 1.274 52 H CB -0.697 29.039 29.762 -0.042 0.000 1.364 52 H HN 0.396 nan 8.280 nan 0.000 0.490 53 L N 0.889 121.796 121.223 -0.528 0.000 2.141 53 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 53 L C 0.448 177.188 176.870 -0.216 0.000 1.094 53 L CA 0.135 54.759 54.840 -0.360 0.000 0.763 53 L CB -0.116 41.637 42.059 -0.509 0.000 0.908 53 L HN 0.132 nan 8.230 nan 0.000 0.437 54 V N -0.938 118.849 119.914 -0.213 0.000 2.975 54 V HA 0.395 4.515 4.120 -0.000 0.000 0.318 54 V C 0.106 176.150 176.094 -0.083 0.000 1.077 54 V CA -0.920 61.303 62.300 -0.129 0.000 1.000 54 V CB 2.060 33.809 31.823 -0.124 0.000 1.066 54 V HN 0.105 nan 8.190 nan 0.000 0.452 55 R N 0.720 121.186 120.500 -0.058 0.000 2.437 55 R HA 0.710 5.050 4.340 -0.000 0.000 0.310 55 R C -1.639 174.641 176.300 -0.034 0.000 0.955 55 R CA -0.423 55.655 56.100 -0.037 0.000 0.851 55 R CB 2.044 32.328 30.300 -0.027 0.000 1.161 55 R HN 0.540 nan 8.270 nan 0.000 0.446 56 V N 3.037 122.935 119.914 -0.027 0.000 2.581 56 V HA 0.382 4.502 4.120 -0.000 0.000 0.303 56 V C -0.182 175.902 176.094 -0.016 0.000 1.041 56 V CA -0.498 61.788 62.300 -0.023 0.000 0.907 56 V CB 2.016 33.825 31.823 -0.023 0.000 0.994 56 V HN 0.753 nan 8.190 nan 0.000 0.442 57 E N 2.470 122.661 120.200 -0.015 0.000 2.392 57 E HA 0.668 5.018 4.350 -0.000 0.000 0.269 57 E C -1.881 174.713 176.600 -0.010 0.000 0.924 57 E CA -0.647 55.746 56.400 -0.011 0.000 0.784 57 E CB 2.586 32.280 29.700 -0.011 0.000 1.292 57 E HN 0.386 nan 8.360 nan 0.000 0.447 58 V N 3.341 123.250 119.914 -0.008 0.000 2.313 58 V HA 0.339 4.459 4.120 -0.000 0.000 0.278 58 V C -0.379 175.711 176.094 -0.006 0.000 1.017 58 V CA -0.408 61.888 62.300 -0.007 0.000 0.823 58 V CB 1.033 32.853 31.823 -0.006 0.000 1.010 58 V HN 0.427 nan 8.190 nan 0.000 0.443 59 V N 3.494 123.404 119.914 -0.007 0.000 3.158 59 V HA 1.099 5.219 4.120 -0.000 0.000 0.315 59 V C 0.140 176.230 176.094 -0.006 0.000 1.148 59 V CA -0.008 62.288 62.300 -0.006 0.000 1.042 59 V CB 1.914 33.733 31.823 -0.007 0.000 1.101 59 V HN 0.982 nan 8.190 nan 0.000 0.448 60 E N 0.000 120.197 120.200 -0.005 0.000 0.000 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 60 E CA 0.000 nan 56.400 nan 0.000 0.000 60 E CB 0.000 nan 29.700 nan 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000