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 3i8i_1_X 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 63.098 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 R N 0.808 121.305 120.500 -0.005 0.000 2.705 3 R HA 0.241 4.581 4.340 -0.000 0.000 0.264 3 R C -0.053 176.243 176.300 -0.007 0.000 0.988 3 R CA 0.365 56.461 56.100 -0.006 0.000 1.103 3 R CB 0.324 30.620 30.300 -0.006 0.000 0.950 3 R HN 0.256 nan 8.270 nan 0.000 0.427 4 L N 1.793 123.010 121.223 -0.009 0.000 2.346 4 L HA 0.427 4.767 4.340 -0.000 0.000 0.274 4 L C 0.008 176.870 176.870 -0.012 0.000 1.007 4 L CA -0.647 54.187 54.840 -0.010 0.000 0.818 4 L CB 1.707 43.759 42.059 -0.011 0.000 1.284 4 L HN 0.465 nan 8.230 nan 0.000 0.424 5 K N 3.336 123.728 120.400 -0.013 0.000 2.404 5 K HA 0.507 4.827 4.320 -0.000 0.000 0.257 5 K C -1.028 175.560 176.600 -0.019 0.000 1.026 5 K CA -0.535 55.743 56.287 -0.015 0.000 0.951 5 K CB 1.301 33.794 32.500 -0.013 0.000 1.203 5 K HN 0.499 nan 8.250 nan 0.000 0.446 6 V N 0.954 120.854 119.914 -0.023 0.000 2.483 6 V HA 0.587 4.707 4.120 -0.000 0.000 0.295 6 V C -0.827 175.248 176.094 -0.033 0.000 1.035 6 V CA -0.786 61.495 62.300 -0.031 0.000 0.896 6 V CB 1.466 33.267 31.823 -0.037 0.000 0.986 6 V HN 0.726 nan 8.190 nan 0.000 0.447 7 K N 4.532 124.909 120.400 -0.037 0.000 2.463 7 K HA 0.499 4.819 4.320 -0.000 0.000 0.255 7 K C -1.108 175.462 176.600 -0.049 0.000 0.942 7 K CA -0.834 55.431 56.287 -0.037 0.000 0.814 7 K CB 2.102 34.585 32.500 -0.029 0.000 1.122 7 K HN 0.950 nan 8.250 nan 0.000 0.425 8 L N 5.973 127.164 121.223 -0.053 0.000 2.477 8 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 8 L C 0.864 177.700 176.870 -0.058 0.000 1.157 8 L CA 0.035 54.834 54.840 -0.069 0.000 0.889 8 L CB 0.893 42.912 42.059 -0.066 0.000 1.158 8 L HN 0.700 nan 8.230 nan 0.000 0.473 9 V N 1.117 120.991 119.914 -0.067 0.000 3.604 9 V HA 0.314 4.434 4.120 -0.000 0.000 0.277 9 V C 0.324 176.392 176.094 -0.044 0.000 1.399 9 V CA -0.119 62.153 62.300 -0.047 0.000 1.034 9 V CB 0.108 31.907 31.823 -0.039 0.000 0.824 9 V HN 0.736 nan 8.190 nan 0.000 0.439 10 K N 0.701 121.059 120.400 -0.071 0.000 2.468 10 K HA 0.531 4.851 4.320 -0.000 0.000 0.252 10 K C -0.496 176.057 176.600 -0.078 0.000 0.932 10 K CA -0.312 55.943 56.287 -0.054 0.000 0.794 10 K CB 2.357 34.830 32.500 -0.046 0.000 1.241 10 K HN 0.156 nan 8.250 nan 0.000 0.428 11 S N 3.393 119.083 115.700 -0.016 0.000 2.549 11 S HA 0.117 4.587 4.470 -0.000 0.000 0.286 11 S C -1.475 173.129 174.600 0.006 0.000 1.314 11 S CA -1.140 57.061 58.200 0.001 0.000 1.062 11 S CB 0.648 63.875 63.200 0.046 0.000 0.865 11 S HN 0.558 nan 8.310 nan 0.000 0.498 12 P HA 0.119 nan 4.420 nan 0.000 0.251 12 P C 0.082 177.537 177.300 0.258 0.000 1.223 12 P CA -0.070 63.045 63.100 0.025 0.000 0.796 12 P CB -0.043 31.637 31.700 -0.034 0.000 1.068 13 I N 1.646 122.321 120.570 0.175 0.000 3.115 13 I HA 0.058 4.228 4.170 -0.000 0.000 0.298 13 I C 1.654 177.867 176.117 0.160 0.000 1.162 13 I CA 1.169 62.552 61.300 0.138 0.000 1.648 13 I CB -1.755 36.296 38.000 0.086 0.000 1.551 13 I HN 0.236 nan 8.210 nan 0.000 0.764 14 G N 4.625 113.516 108.800 0.152 0.000 2.425 14 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.177 14 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.177 14 G C -0.147 174.705 174.900 -0.081 0.000 0.999 14 G CA -0.643 44.467 45.100 0.016 0.000 0.723 14 G HN 0.335 nan 8.290 nan 0.000 0.491 15 Y N 0.902 121.225 120.300 0.038 0.000 2.419 15 Y HA 0.600 5.150 4.550 -0.000 0.000 0.328 15 Y C -1.882 174.041 175.900 0.039 0.000 1.162 15 Y CA -2.599 55.532 58.100 0.052 0.000 1.174 15 Y CB 0.689 39.209 38.460 0.100 0.000 1.228 15 Y HN -0.099 nan 8.280 nan 0.000 0.473 16 P HA -0.096 nan 4.420 nan 0.000 0.264 16 P C -0.021 177.339 177.300 0.100 0.000 1.173 16 P CA 0.134 63.297 63.100 0.105 0.000 0.761 16 P CB 0.660 32.416 31.700 0.093 0.000 0.794 17 K N 2.416 122.855 120.400 0.064 0.000 2.281 17 K HA -0.191 4.129 4.320 -0.000 0.000 0.203 17 K C 1.121 177.749 176.600 0.045 0.000 1.046 17 K CA 1.807 58.125 56.287 0.051 0.000 0.938 17 K CB -0.873 31.648 32.500 0.035 0.000 0.737 17 K HN 0.446 nan 8.250 nan 0.000 0.458 18 D N 1.457 121.886 120.400 0.048 0.000 2.123 18 D HA -0.200 4.440 4.640 -0.000 0.000 0.200 18 D C 1.743 178.070 176.300 0.045 0.000 0.976 18 D CA 1.102 55.126 54.000 0.041 0.000 0.831 18 D CB -0.436 40.388 40.800 0.041 0.000 0.974 18 D HN 0.399 nan 8.370 nan 0.000 0.469 19 Q N 0.687 120.529 119.800 0.070 0.000 2.050 19 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 19 Q C 2.264 178.278 176.000 0.024 0.000 0.980 19 Q CA 1.184 57.026 55.803 0.064 0.000 0.840 19 Q CB -0.112 28.705 28.738 0.133 0.000 0.898 19 Q HN 0.337 nan 8.270 nan 0.000 0.424 20 K N 0.469 120.894 120.400 0.041 0.000 2.103 20 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 20 K C 2.075 178.679 176.600 0.007 0.000 1.048 20 K CA 1.173 57.472 56.287 0.020 0.000 0.930 20 K CB -0.172 32.352 32.500 0.039 0.000 0.716 20 K HN 0.157 nan 8.250 nan 0.000 0.444 21 A N 1.509 124.337 122.820 0.014 0.000 1.898 21 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 21 A C 2.397 179.980 177.584 -0.001 0.000 1.181 21 A CA 1.700 53.741 52.037 0.007 0.000 0.620 21 A CB -0.725 18.283 19.000 0.012 0.000 0.819 21 A HN 0.317 nan 8.150 nan 0.000 0.442 22 A N -0.137 122.682 122.820 -0.003 0.000 1.892 22 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 22 A C 1.998 179.567 177.584 -0.025 0.000 1.188 22 A CA 1.813 53.843 52.037 -0.012 0.000 0.631 22 A CB -0.612 18.380 19.000 -0.013 0.000 0.822 22 A HN 0.391 nan 8.150 nan 0.000 0.447 23 L N 0.035 121.236 121.223 -0.036 0.000 2.043 23 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 23 L C 2.415 179.267 176.870 -0.029 0.000 1.075 23 L CA 2.483 57.296 54.840 -0.045 0.000 0.752 23 L CB -1.349 40.678 42.059 -0.054 0.000 0.891 23 L HN 0.622 nan 8.230 nan 0.000 0.432 24 K N -0.240 120.149 120.400 -0.019 0.000 2.057 24 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 24 K C 2.127 178.720 176.600 -0.012 0.000 1.049 24 K CA 1.413 57.693 56.287 -0.012 0.000 0.931 24 K CB 0.038 32.534 32.500 -0.006 0.000 0.714 24 K HN 0.203 nan 8.250 nan 0.000 0.440 25 A N 1.603 124.416 122.820 -0.011 0.000 1.865 25 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 25 A C 1.960 179.536 177.584 -0.013 0.000 1.191 25 A CA 1.495 53.527 52.037 -0.010 0.000 0.623 25 A CB -0.772 18.223 19.000 -0.008 0.000 0.826 25 A HN 0.368 nan 8.150 nan 0.000 0.444 26 L N -0.236 120.976 121.223 -0.019 0.000 2.749 26 L HA 0.125 4.465 4.340 -0.000 0.000 0.245 26 L C 1.544 178.402 176.870 -0.021 0.000 1.156 26 L CA 0.344 55.172 54.840 -0.021 0.000 0.890 26 L CB -1.036 41.005 42.059 -0.030 0.000 1.036 26 L HN 0.610 nan 8.230 nan 0.000 0.441 27 G N 0.675 109.465 108.800 -0.017 0.000 2.225 27 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.267 27 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.267 27 G C 0.151 175.040 174.900 -0.019 0.000 1.024 27 G CA 0.068 45.158 45.100 -0.016 0.000 0.784 27 G HN 0.312 nan 8.290 nan 0.000 0.507 28 L N -1.395 119.813 121.223 -0.025 0.000 2.325 28 L HA 0.638 4.978 4.340 -0.000 0.000 0.279 28 L C 1.537 178.392 176.870 -0.025 0.000 1.054 28 L CA -0.815 54.008 54.840 -0.029 0.000 0.804 28 L CB 1.445 43.480 42.059 -0.041 0.000 1.200 28 L HN 0.188 nan 8.230 nan 0.000 0.436 29 R N 1.092 121.578 120.500 -0.022 0.000 2.716 29 R HA 0.253 4.593 4.340 -0.000 0.000 0.186 29 R C -0.068 176.221 176.300 -0.017 0.000 0.830 29 R CA -0.282 55.808 56.100 -0.017 0.000 1.059 29 R CB 0.871 31.164 30.300 -0.012 0.000 1.531 29 R HN 0.568 nan 8.270 nan 0.000 0.633 30 R N 0.786 121.275 120.500 -0.018 0.000 2.873 30 R HA 0.465 4.805 4.340 -0.000 0.000 0.264 30 R C -0.493 175.795 176.300 -0.021 0.000 1.026 30 R CA -0.823 55.268 56.100 -0.016 0.000 1.002 30 R CB 1.427 31.720 30.300 -0.012 0.000 1.174 30 R HN -0.127 nan 8.270 nan 0.000 0.488 31 L N 2.400 123.612 121.223 -0.019 0.000 2.456 31 L HA -0.029 4.311 4.340 -0.000 0.000 0.272 31 L C 0.333 177.190 176.870 -0.021 0.000 1.189 31 L CA 0.407 55.233 54.840 -0.023 0.000 0.846 31 L CB 0.424 42.472 42.059 -0.018 0.000 1.111 31 L HN 0.739 nan 8.230 nan 0.000 0.475 32 Q N -0.386 119.399 119.800 -0.024 0.000 2.311 32 Q HA -0.245 4.095 4.340 -0.000 0.000 0.178 32 Q C 0.161 176.149 176.000 -0.020 0.000 0.596 32 Q CA 1.247 57.038 55.803 -0.020 0.000 1.377 32 Q CB -1.060 27.669 28.738 -0.015 0.000 1.372 32 Q HN 0.682 nan 8.270 nan 0.000 0.896 33 Q N 1.119 120.906 119.800 -0.022 0.000 2.271 33 Q HA 0.118 4.458 4.340 -0.000 0.000 0.273 33 Q C -0.788 175.199 176.000 -0.022 0.000 1.051 33 Q CA 0.629 56.420 55.803 -0.020 0.000 0.901 33 Q CB 0.446 29.172 28.738 -0.021 0.000 1.174 33 Q HN 0.224 nan 8.270 nan 0.000 0.385 34 E N 4.235 124.423 120.200 -0.019 0.000 2.151 34 E HA 0.412 4.762 4.350 -0.000 0.000 0.275 34 E C -0.910 175.680 176.600 -0.017 0.000 0.936 34 E CA -0.496 55.893 56.400 -0.019 0.000 0.777 34 E CB 1.727 31.417 29.700 -0.016 0.000 1.108 34 E HN 0.367 nan 8.360 nan 0.000 0.401 35 R N 1.446 121.934 120.500 -0.019 0.000 2.621 35 R HA 0.376 4.716 4.340 -0.000 0.000 0.292 35 R C -0.917 175.374 176.300 -0.016 0.000 0.969 35 R CA -0.889 55.201 56.100 -0.017 0.000 0.887 35 R CB 1.995 32.284 30.300 -0.018 0.000 1.180 35 R HN 0.403 nan 8.270 nan 0.000 0.450 36 V N 1.988 121.895 119.914 -0.013 0.000 2.370 36 V HA 0.624 4.744 4.120 -0.000 0.000 0.279 36 V C -0.392 175.696 176.094 -0.011 0.000 1.029 36 V CA -0.607 61.687 62.300 -0.011 0.000 0.870 36 V CB 0.962 32.780 31.823 -0.009 0.000 0.984 36 V HN 0.542 nan 8.190 nan 0.000 0.451 37 L N 2.085 123.302 121.223 -0.011 0.000 2.393 37 L HA 0.623 4.963 4.340 -0.000 0.000 0.260 37 L C -0.174 176.691 176.870 -0.008 0.000 1.002 37 L CA -1.017 53.817 54.840 -0.010 0.000 0.818 37 L CB 2.242 44.295 42.059 -0.011 0.000 1.369 37 L HN 0.500 nan 8.230 nan 0.000 0.412 38 E N 0.868 121.063 120.200 -0.007 0.000 2.529 38 E HA -0.117 4.233 4.350 -0.000 0.000 0.259 38 E C 0.132 176.729 176.600 -0.006 0.000 0.966 38 E CA 0.419 56.816 56.400 -0.006 0.000 0.937 38 E CB 0.320 30.017 29.700 -0.005 0.000 0.923 38 E HN 0.399 nan 8.360 nan 0.000 0.468 39 D N 2.101 122.498 120.400 -0.005 0.000 2.387 39 D HA -0.083 4.557 4.640 -0.000 0.000 0.257 39 D C -0.275 176.023 176.300 -0.004 0.000 1.198 39 D CA 0.249 54.246 54.000 -0.005 0.000 0.945 39 D CB -0.424 40.374 40.800 -0.004 0.000 0.907 39 D HN 0.452 nan 8.370 nan 0.000 0.518 40 T N -3.350 111.202 114.554 -0.004 0.000 2.903 40 T HA 0.104 4.454 4.350 -0.000 0.000 0.314 40 T C -1.510 173.188 174.700 -0.003 0.000 1.078 40 T CA -1.212 60.886 62.100 -0.003 0.000 1.114 40 T CB 1.356 70.222 68.868 -0.003 0.000 0.987 40 T HN -0.160 nan 8.240 nan 0.000 0.548 41 P HA 0.005 nan 4.420 nan 0.000 0.217 41 P C 1.619 178.919 177.300 -0.001 0.000 1.150 41 P CA 1.342 64.441 63.100 -0.000 0.000 0.832 41 P CB -0.240 31.461 31.700 0.000 0.000 0.787 42 A N -0.607 122.213 122.820 -0.001 0.000 1.930 42 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 42 A C 2.104 179.686 177.584 -0.003 0.000 1.175 42 A CA 1.263 53.299 52.037 -0.001 0.000 0.627 42 A CB -1.305 17.695 19.000 -0.001 0.000 0.815 42 A HN 0.046 nan 8.150 nan 0.000 0.443 43 I N -0.841 119.726 120.570 -0.004 0.000 2.333 43 I HA -0.101 4.069 4.170 -0.000 0.000 0.246 43 I C 2.527 178.640 176.117 -0.008 0.000 1.106 43 I CA 1.025 62.321 61.300 -0.007 0.000 1.411 43 I CB -1.085 36.910 38.000 -0.008 0.000 1.082 43 I HN 0.350 nan 8.210 nan 0.000 0.420 44 R N 0.793 121.290 120.500 -0.005 0.000 2.091 44 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 44 R C 2.392 178.690 176.300 -0.003 0.000 1.136 44 R CA 1.504 57.601 56.100 -0.005 0.000 0.959 44 R CB -0.627 29.672 30.300 -0.002 0.000 0.856 44 R HN 0.436 nan 8.270 nan 0.000 0.437 45 G N 0.729 109.529 108.800 -0.000 0.000 2.513 45 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 45 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 45 G C 1.065 175.967 174.900 0.003 0.000 1.160 45 G CA 1.432 46.534 45.100 0.003 0.000 0.767 45 G HN 0.416 nan 8.290 nan 0.000 0.571 46 N N -0.225 118.473 118.700 -0.003 0.000 2.250 46 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 46 N C 2.181 177.679 175.510 -0.020 0.000 1.017 46 N CA 0.847 53.892 53.050 -0.008 0.000 0.866 46 N CB -0.012 38.468 38.487 -0.012 0.000 0.985 46 N HN 0.193 nan 8.380 nan 0.000 0.429 47 V N 1.365 121.266 119.914 -0.022 0.000 2.469 47 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 47 V C 1.580 177.656 176.094 -0.031 0.000 1.064 47 V CA 1.707 63.987 62.300 -0.032 0.000 1.066 47 V CB -0.502 31.306 31.823 -0.025 0.000 0.667 47 V HN 0.351 nan 8.190 nan 0.000 0.461 48 E N -0.308 119.886 120.200 -0.011 0.000 2.340 48 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 48 E C 2.157 178.775 176.600 0.031 0.000 0.996 48 E CA 0.178 56.582 56.400 0.007 0.000 0.869 48 E CB -0.007 29.701 29.700 0.013 0.000 0.835 48 E HN 0.542 nan 8.360 nan 0.000 0.493 49 K N 1.324 121.739 120.400 0.024 0.000 2.148 49 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 49 K C 1.707 178.354 176.600 0.079 0.000 1.050 49 K CA 1.424 57.746 56.287 0.058 0.000 0.942 49 K CB 0.286 32.809 32.500 0.039 0.000 0.724 49 K HN 0.140 nan 8.250 nan 0.000 0.446 50 V N -2.789 117.096 119.914 -0.048 0.000 3.444 50 V HA 0.364 4.484 4.120 -0.000 0.000 0.308 50 V C 1.630 177.487 176.094 -0.396 0.000 1.371 50 V CA 0.352 62.485 62.300 -0.279 0.000 1.141 50 V CB -0.168 31.508 31.823 -0.245 0.000 1.037 50 V HN 0.225 nan 8.190 nan 0.000 0.433 51 A N 2.596 125.341 122.820 -0.125 0.000 1.900 51 A HA -0.364 3.956 4.320 -0.000 0.000 0.225 51 A C 1.982 179.493 177.584 -0.123 0.000 1.414 51 A CA 3.013 55.012 52.037 -0.063 0.000 0.702 51 A CB -1.626 17.404 19.000 0.051 0.000 0.845 51 A HN 1.117 nan 8.150 nan 0.000 0.478 52 H N -1.597 117.451 119.070 -0.037 0.000 2.568 52 H HA 0.287 4.843 4.556 -0.000 0.000 0.285 52 H C 1.047 176.321 175.328 -0.090 0.000 1.048 52 H CA 1.170 57.196 56.048 -0.036 0.000 1.197 52 H CB -0.403 29.363 29.762 0.007 0.000 1.343 52 H HN 0.435 nan 8.280 nan 0.000 0.614 53 L N -0.470 120.464 121.223 -0.482 0.000 2.993 53 L HA 0.318 4.658 4.340 -0.000 0.000 0.264 53 L C -0.135 176.601 176.870 -0.224 0.000 1.154 53 L CA -0.300 54.309 54.840 -0.385 0.000 0.972 53 L CB 1.487 43.208 42.059 -0.564 0.000 1.373 53 L HN 0.249 nan 8.230 nan 0.000 0.564 54 V N 0.066 119.869 119.914 -0.186 0.000 2.962 54 V HA 0.501 4.621 4.120 -0.000 0.000 0.313 54 V C -1.025 175.024 176.094 -0.075 0.000 1.099 54 V CA -0.586 61.643 62.300 -0.117 0.000 0.971 54 V CB 2.719 34.473 31.823 -0.115 0.000 1.028 54 V HN 0.132 nan 8.190 nan 0.000 0.430 55 R N 3.306 123.774 120.500 -0.053 0.000 2.229 55 R HA 0.723 5.063 4.340 -0.000 0.000 0.332 55 R C -1.207 175.075 176.300 -0.031 0.000 0.989 55 R CA -0.313 55.766 56.100 -0.035 0.000 0.842 55 R CB 1.564 31.848 30.300 -0.027 0.000 1.119 55 R HN 0.659 nan 8.270 nan 0.000 0.456 56 V N 2.879 122.778 119.914 -0.025 0.000 2.732 56 V HA 0.522 4.642 4.120 -0.000 0.000 0.310 56 V C -0.273 175.812 176.094 -0.015 0.000 1.053 56 V CA -0.676 61.611 62.300 -0.021 0.000 0.957 56 V CB 1.754 33.565 31.823 -0.020 0.000 1.018 56 V HN 0.804 nan 8.190 nan 0.000 0.452 57 E N 1.556 121.748 120.200 -0.013 0.000 2.381 57 E HA 0.464 4.814 4.350 -0.000 0.000 0.286 57 E C -1.868 174.727 176.600 -0.009 0.000 0.960 57 E CA -0.611 55.784 56.400 -0.010 0.000 0.793 57 E CB 2.366 32.060 29.700 -0.010 0.000 1.225 57 E HN 0.416 nan 8.360 nan 0.000 0.420 58 V N 3.169 123.079 119.914 -0.007 0.000 2.637 58 V HA 0.299 4.419 4.120 -0.000 0.000 0.296 58 V C 0.082 176.173 176.094 -0.006 0.000 1.046 58 V CA -0.123 62.173 62.300 -0.006 0.000 1.066 58 V CB 1.027 32.847 31.823 -0.005 0.000 0.968 58 V HN 0.474 nan 8.190 nan 0.000 0.483 59 V N 3.380 123.291 119.914 -0.006 0.000 3.040 59 V HA 0.418 4.538 4.120 -0.000 0.000 0.312 59 V C 0.069 176.160 176.094 -0.005 0.000 1.115 59 V CA -0.770 61.526 62.300 -0.006 0.000 0.998 59 V CB 2.136 33.955 31.823 -0.007 0.000 1.042 59 V HN 0.974 nan 8.190 nan 0.000 0.433 60 E N 0.000 120.197 120.200 -0.004 0.000 0.000 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 60 E CA 0.000 56.398 56.400 -0.004 0.000 0.000 60 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000