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 2hgq_1_2 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 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 R N 1.500 122.001 120.500 0.002 0.000 2.369 3 R HA 0.476 4.816 4.340 -0.000 0.000 0.310 3 R C -0.989 175.312 176.300 0.002 0.000 1.141 3 R CA -0.383 55.718 56.100 0.002 0.000 1.116 3 R CB 0.068 30.369 30.300 0.001 0.000 1.135 3 R HN 0.490 nan 8.270 nan 0.000 0.529 4 L N 4.505 125.729 121.223 0.002 0.000 2.313 4 L HA 0.442 4.782 4.340 -0.000 0.000 0.283 4 L C -0.776 176.096 176.870 0.003 0.000 1.013 4 L CA -0.745 54.097 54.840 0.003 0.000 0.816 4 L CB 1.112 43.174 42.059 0.004 0.000 1.236 4 L HN 0.384 nan 8.230 nan 0.000 0.419 5 K N 4.126 124.527 120.400 0.003 0.000 2.316 5 K HA 0.883 5.203 4.320 -0.000 0.000 0.234 5 K C -1.221 175.381 176.600 0.003 0.000 1.054 5 K CA -0.771 55.518 56.287 0.002 0.000 0.879 5 K CB 1.656 34.157 32.500 0.002 0.000 1.252 5 K HN 0.284 nan 8.250 nan 0.000 0.471 6 V N -2.659 117.256 119.914 0.002 0.000 3.178 6 V HA 0.640 4.760 4.120 -0.000 0.000 0.302 6 V C -1.480 174.614 176.094 -0.000 0.000 1.262 6 V CA -1.006 61.295 62.300 0.002 0.000 1.030 6 V CB 1.752 33.576 31.823 0.002 0.000 1.074 6 V HN 0.791 nan 8.190 nan 0.000 0.438 7 K N 2.451 122.851 120.400 -0.001 0.000 2.323 7 K HA 0.545 4.865 4.320 -0.000 0.000 0.259 7 K C -0.738 175.858 176.600 -0.006 0.000 0.947 7 K CA -0.756 55.530 56.287 -0.002 0.000 0.819 7 K CB 1.543 34.043 32.500 -0.001 0.000 1.109 7 K HN 0.831 nan 8.250 nan 0.000 0.429 8 L N 7.776 128.996 121.223 -0.006 0.000 2.678 8 L HA 0.043 4.383 4.340 -0.000 0.000 0.276 8 L C 0.491 177.354 176.870 -0.011 0.000 1.142 8 L CA 0.508 55.342 54.840 -0.010 0.000 0.961 8 L CB -0.690 41.366 42.059 -0.005 0.000 1.291 8 L HN 0.754 nan 8.230 nan 0.000 0.476 9 V N 4.843 124.745 119.914 -0.019 0.000 2.801 9 V HA 0.447 4.567 4.120 -0.000 0.000 0.145 9 V C 0.515 176.595 176.094 -0.022 0.000 1.059 9 V CA -0.203 62.086 62.300 -0.017 0.000 1.425 9 V CB 0.049 31.863 31.823 -0.015 0.000 0.956 9 V HN 0.825 nan 8.190 nan 0.000 0.425 10 K N -1.803 118.576 120.400 -0.034 0.000 2.587 10 K HA 0.617 4.937 4.320 -0.000 0.000 0.276 10 K C -1.398 175.171 176.600 -0.053 0.000 0.956 10 K CA 0.146 56.411 56.287 -0.036 0.000 0.857 10 K CB 2.102 34.587 32.500 -0.025 0.000 1.431 10 K HN 0.755 nan 8.250 nan 0.000 0.420 11 S N 1.232 116.891 115.700 -0.069 0.000 4.641 11 S HA 0.002 4.472 4.470 -0.000 0.000 0.041 11 S C -2.359 172.060 174.600 -0.301 0.000 0.861 11 S CA -0.448 57.681 58.200 -0.119 0.000 0.885 11 S CB 0.277 63.447 63.200 -0.049 0.000 0.429 11 S HN 0.612 nan 8.310 nan 0.000 0.797 12 P HA 0.184 nan 4.420 nan 0.000 0.249 12 P C 1.344 178.112 177.300 -0.887 0.000 1.241 12 P CA -0.150 62.658 63.100 -0.487 0.000 0.781 12 P CB 0.167 31.861 31.700 -0.011 0.000 1.088 13 I N 0.382 120.552 120.570 -0.668 0.000 2.323 13 I HA -0.006 4.164 4.170 -0.000 0.000 0.159 13 I C 1.080 176.843 176.117 -0.590 0.000 1.021 13 I CA 1.279 62.319 61.300 -0.434 0.000 1.338 13 I CB -0.595 37.259 38.000 -0.242 0.000 1.134 13 I HN -0.018 nan 8.210 nan 0.000 0.423 14 G N -1.570 106.994 108.800 -0.393 0.000 2.471 14 G HA2 0.598 4.558 3.960 -0.000 0.000 0.332 14 G HA3 0.598 4.558 3.960 -0.000 0.000 0.332 14 G C -1.927 172.979 174.900 0.009 0.000 1.176 14 G CA -0.201 44.852 45.100 -0.078 0.000 0.949 14 G HN 0.471 nan 8.290 nan 0.000 0.488 15 Y N -2.443 117.870 120.300 0.020 0.000 2.662 15 Y HA 0.445 4.995 4.550 0.000 0.000 0.334 15 Y C -2.778 173.140 175.900 0.029 0.000 1.185 15 Y CA -3.823 54.296 58.100 0.032 0.000 1.074 15 Y CB -0.008 38.469 38.460 0.029 0.000 1.330 15 Y HN 0.409 nan 8.280 nan 0.000 0.458 16 P HA 0.015 nan 4.420 nan 0.000 0.256 16 P C 0.632 177.941 177.300 0.015 0.000 1.189 16 P CA 0.363 63.512 63.100 0.082 0.000 0.808 16 P CB 1.181 32.928 31.700 0.079 0.000 0.793 17 K N 3.969 124.369 120.400 0.000 0.000 2.005 17 K HA -0.304 4.016 4.320 -0.000 0.000 0.229 17 K C 1.476 178.039 176.600 -0.061 0.000 1.050 17 K CA 2.846 59.106 56.287 -0.044 0.000 0.994 17 K CB -0.517 31.972 32.500 -0.019 0.000 0.736 17 K HN 0.487 nan 8.250 nan 0.000 0.448 18 D N -0.265 120.116 120.400 -0.030 0.000 2.218 18 D HA -0.278 4.362 4.640 -0.000 0.000 0.194 18 D C 1.894 178.173 176.300 -0.036 0.000 1.007 18 D CA 1.888 55.872 54.000 -0.027 0.000 0.879 18 D CB -0.499 40.295 40.800 -0.009 0.000 0.918 18 D HN 0.334 nan 8.370 nan 0.000 0.449 19 Q N 0.346 120.127 119.800 -0.032 0.000 2.083 19 Q HA -0.032 4.308 4.340 -0.000 0.000 0.198 19 Q C 1.718 177.657 176.000 -0.102 0.000 0.969 19 Q CA 1.460 57.246 55.803 -0.029 0.000 0.838 19 Q CB -0.044 28.713 28.738 0.033 0.000 0.900 19 Q HN 0.225 nan 8.270 nan 0.000 0.436 20 K N 0.180 120.456 120.400 -0.208 0.000 2.113 20 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 20 K C 1.880 178.369 176.600 -0.185 0.000 1.047 20 K CA 1.338 57.419 56.287 -0.344 0.000 0.928 20 K CB -0.568 31.636 32.500 -0.494 0.000 0.716 20 K HN 0.318 nan 8.250 nan 0.000 0.446 21 A N 1.259 124.005 122.820 -0.124 0.000 1.841 21 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 21 A C 2.426 179.976 177.584 -0.057 0.000 1.199 21 A CA 2.245 54.236 52.037 -0.077 0.000 0.621 21 A CB -1.308 17.660 19.000 -0.054 0.000 0.835 21 A HN 0.312 nan 8.150 nan 0.000 0.445 22 A N -0.717 122.076 122.820 -0.044 0.000 1.903 22 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 22 A C 2.033 179.597 177.584 -0.034 0.000 1.191 22 A CA 2.024 54.045 52.037 -0.028 0.000 0.638 22 A CB -0.749 18.244 19.000 -0.012 0.000 0.823 22 A HN 0.423 nan 8.150 nan 0.000 0.451 23 L N -0.336 120.856 121.223 -0.051 0.000 1.941 23 L HA -0.235 4.105 4.340 -0.000 0.000 0.224 23 L C 2.428 179.270 176.870 -0.046 0.000 1.081 23 L CA 2.526 57.334 54.840 -0.053 0.000 0.784 23 L CB -1.055 40.953 42.059 -0.085 0.000 0.894 23 L HN 0.423 nan 8.230 nan 0.000 0.436 24 K N -1.176 119.189 120.400 -0.058 0.000 2.173 24 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 24 K C 1.985 178.566 176.600 -0.031 0.000 1.046 24 K CA 1.356 57.616 56.287 -0.044 0.000 0.929 24 K CB -0.211 32.259 32.500 -0.051 0.000 0.720 24 K HN 0.394 nan 8.250 nan 0.000 0.453 25 A N 1.137 123.938 122.820 -0.031 0.000 1.859 25 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 25 A C 1.870 179.443 177.584 -0.017 0.000 1.198 25 A CA 1.521 53.545 52.037 -0.022 0.000 0.629 25 A CB -0.643 18.346 19.000 -0.020 0.000 0.830 25 A HN 0.194 nan 8.150 nan 0.000 0.446 26 L N -1.737 119.476 121.223 -0.017 0.000 2.079 26 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 26 L C 1.985 178.848 176.870 -0.012 0.000 1.081 26 L CA 1.980 56.813 54.840 -0.012 0.000 0.752 26 L CB -2.223 39.829 42.059 -0.012 0.000 0.896 26 L HN 0.754 nan 8.230 nan 0.000 0.433 27 G N -2.000 106.790 108.800 -0.016 0.000 1.672 27 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.110 27 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.110 27 G C -0.390 174.501 174.900 -0.016 0.000 1.946 27 G CA -0.342 44.750 45.100 -0.014 0.000 1.302 27 G HN 0.166 nan 8.290 nan 0.000 0.416 28 L N 0.098 121.314 121.223 -0.012 0.000 0.922 28 L HA -0.065 4.275 4.340 -0.000 0.000 0.363 28 L C 0.420 177.286 176.870 -0.006 0.000 1.004 28 L CA 1.015 55.850 54.840 -0.010 0.000 1.212 28 L CB -0.689 41.361 42.059 -0.015 0.000 0.106 28 L HN 1.201 nan 8.230 nan 0.000 0.197 29 R N 0.958 121.459 120.500 0.002 0.000 4.246 29 R HA 0.137 4.477 4.340 -0.000 0.000 0.254 29 R C -1.082 175.224 176.300 0.010 0.000 0.888 29 R CA -0.718 55.387 56.100 0.008 0.000 0.691 29 R CB 0.158 30.460 30.300 0.003 0.000 1.925 29 R HN 0.701 nan 8.270 nan 0.000 0.401 30 R N 2.379 122.884 120.500 0.009 0.000 2.588 30 R HA -0.175 4.165 4.340 -0.000 0.000 0.215 30 R C 1.406 177.710 176.300 0.007 0.000 0.901 30 R CA 0.467 56.571 56.100 0.007 0.000 0.881 30 R CB -1.250 29.053 30.300 0.004 0.000 2.286 30 R HN 0.525 nan 8.270 nan 0.000 0.480 31 L N 0.347 121.575 121.223 0.009 0.000 2.195 31 L HA -0.295 4.045 4.340 -0.000 0.000 0.225 31 L C 0.366 177.238 176.870 0.003 0.000 1.096 31 L CA 2.176 57.020 54.840 0.007 0.000 0.814 31 L CB -0.196 41.865 42.059 0.004 0.000 0.901 31 L HN 0.701 nan 8.230 nan 0.000 0.446 32 Q N 0.478 120.279 119.800 0.002 0.000 2.431 32 Q HA 0.366 4.706 4.340 -0.000 0.000 0.249 32 Q C -0.390 175.610 176.000 0.000 0.000 1.025 32 Q CA 0.278 56.081 55.803 0.000 0.000 0.835 32 Q CB 1.114 29.852 28.738 0.000 0.000 1.207 32 Q HN 0.379 nan 8.270 nan 0.000 0.490 33 Q N 1.500 121.300 119.800 -0.001 0.000 2.321 33 Q HA 0.330 4.670 4.340 -0.000 0.000 0.270 33 Q C -1.082 174.917 176.000 -0.001 0.000 1.032 33 Q CA -0.407 55.395 55.803 -0.001 0.000 0.784 33 Q CB 1.451 30.188 28.738 -0.002 0.000 1.264 33 Q HN 0.543 nan 8.270 nan 0.000 0.448 34 E N 4.940 125.139 120.200 -0.001 0.000 2.014 34 E HA 0.177 4.527 4.350 -0.000 0.000 0.275 34 E C -0.802 175.797 176.600 -0.001 0.000 0.997 34 E CA -0.501 55.899 56.400 -0.001 0.000 0.804 34 E CB 0.518 30.218 29.700 -0.000 0.000 1.090 34 E HN 0.506 nan 8.360 nan 0.000 0.401 35 R N 2.208 122.707 120.500 -0.001 0.000 2.346 35 R HA 0.335 4.675 4.340 -0.000 0.000 0.311 35 R C -0.169 176.131 176.300 -0.001 0.000 0.983 35 R CA -0.819 55.280 56.100 -0.002 0.000 0.880 35 R CB 1.033 31.331 30.300 -0.003 0.000 1.100 35 R HN 0.160 nan 8.270 nan 0.000 0.453 36 V N 1.960 121.873 119.914 -0.001 0.000 2.353 36 V HA 0.323 4.443 4.120 -0.000 0.000 0.264 36 V C -0.124 175.970 176.094 -0.001 0.000 1.049 36 V CA -0.819 61.481 62.300 -0.001 0.000 0.896 36 V CB 0.492 32.315 31.823 -0.001 0.000 1.025 36 V HN 0.725 nan 8.190 nan 0.000 0.475 37 L N 5.818 127.041 121.223 0.000 0.000 2.262 37 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 37 L C 0.501 177.371 176.870 0.001 0.000 1.035 37 L CA -0.306 54.535 54.840 0.000 0.000 0.820 37 L CB 1.141 43.201 42.059 0.001 0.000 1.204 37 L HN 0.868 nan 8.230 nan 0.000 0.424 38 E N 2.788 122.988 120.200 0.000 0.000 2.220 38 E HA -0.033 4.317 4.350 -0.000 0.000 0.272 38 E C -0.670 175.931 176.600 0.001 0.000 1.099 38 E CA -0.252 56.148 56.400 0.001 0.000 0.907 38 E CB 0.665 30.366 29.700 0.000 0.000 1.022 38 E HN 0.675 nan 8.360 nan 0.000 0.428 39 D N 3.683 124.084 120.400 0.002 0.000 2.483 39 D HA -0.019 4.621 4.640 -0.000 0.000 0.261 39 D C -0.820 175.482 176.300 0.002 0.000 1.318 39 D CA 0.468 54.469 54.000 0.002 0.000 1.201 39 D CB -0.045 40.757 40.800 0.003 0.000 1.127 39 D HN 0.237 nan 8.370 nan 0.000 0.519 40 T N 4.276 118.832 114.554 0.002 0.000 2.744 40 T HA 0.173 4.523 4.350 -0.000 0.000 0.291 40 T C -1.501 173.200 174.700 0.002 0.000 0.957 40 T CA -1.481 60.620 62.100 0.002 0.000 1.002 40 T CB 1.731 70.600 68.868 0.001 0.000 0.919 40 T HN 0.141 nan 8.240 nan 0.000 0.468 41 P HA -0.177 nan 4.420 nan 0.000 0.217 41 P C 1.212 178.513 177.300 0.003 0.000 1.148 41 P CA 0.929 64.031 63.100 0.003 0.000 0.834 41 P CB 0.203 31.904 31.700 0.002 0.000 0.783 42 A N -0.218 122.603 122.820 0.002 0.000 1.833 42 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 42 A C 2.047 179.632 177.584 0.002 0.000 1.275 42 A CA 1.239 53.277 52.037 0.001 0.000 0.602 42 A CB -1.564 17.436 19.000 0.000 0.000 0.929 42 A HN -0.059 nan 8.150 nan 0.000 0.462 43 I N 0.214 120.784 120.570 0.001 0.000 2.161 43 I HA -0.385 3.785 4.170 -0.000 0.000 0.246 43 I C 2.597 178.715 176.117 0.002 0.000 1.048 43 I CA 2.301 63.601 61.300 0.000 0.000 1.314 43 I CB -1.509 36.490 38.000 -0.000 0.000 1.014 43 I HN 0.424 nan 8.210 nan 0.000 0.418 44 R N 0.380 120.883 120.500 0.004 0.000 2.092 44 R HA -0.122 4.218 4.340 -0.000 0.000 0.226 44 R C 2.504 178.809 176.300 0.008 0.000 1.140 44 R CA 1.541 57.645 56.100 0.006 0.000 0.910 44 R CB -1.220 29.084 30.300 0.006 0.000 0.822 44 R HN 0.470 nan 8.270 nan 0.000 0.433 45 G N 1.969 110.773 108.800 0.007 0.000 2.728 45 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.224 45 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.224 45 G C 1.288 176.194 174.900 0.011 0.000 1.139 45 G CA 1.566 46.671 45.100 0.009 0.000 0.761 45 G HN 0.393 nan 8.290 nan 0.000 0.621 46 N N 0.322 119.026 118.700 0.008 0.000 2.039 46 N HA -0.122 4.618 4.740 -0.000 0.000 0.193 46 N C 2.428 177.946 175.510 0.014 0.000 1.044 46 N CA 1.984 55.039 53.050 0.008 0.000 0.847 46 N CB -0.313 38.175 38.487 0.002 0.000 1.030 46 N HN 0.224 nan 8.380 nan 0.000 0.422 47 V N 2.530 122.451 119.914 0.011 0.000 2.469 47 V HA -0.228 3.892 4.120 -0.000 0.000 0.251 47 V C 2.491 178.602 176.094 0.028 0.000 1.064 47 V CA 2.187 64.496 62.300 0.015 0.000 1.066 47 V CB -0.843 30.986 31.823 0.010 0.000 0.667 47 V HN 0.551 nan 8.190 nan 0.000 0.461 48 E N 1.166 121.382 120.200 0.027 0.000 2.047 48 E HA -0.292 4.058 4.350 -0.000 0.000 0.191 48 E C 2.238 178.865 176.600 0.045 0.000 0.987 48 E CA 1.536 57.956 56.400 0.033 0.000 0.799 48 E CB -0.394 29.319 29.700 0.022 0.000 0.752 48 E HN 0.587 nan 8.360 nan 0.000 0.449 49 K N 1.168 121.592 120.400 0.039 0.000 1.988 49 K HA -0.210 4.110 4.320 -0.000 0.000 0.221 49 K C 2.252 178.904 176.600 0.087 0.000 1.053 49 K CA 2.146 58.461 56.287 0.046 0.000 0.959 49 K CB -0.425 32.096 32.500 0.036 0.000 0.728 49 K HN 0.087 nan 8.250 nan 0.000 0.447 50 V N 1.001 120.968 119.914 0.089 0.000 2.236 50 V HA -0.374 3.746 4.120 -0.000 0.000 0.255 50 V C 1.542 177.794 176.094 0.264 0.000 1.068 50 V CA 2.031 64.410 62.300 0.133 0.000 1.044 50 V CB -1.196 30.652 31.823 0.041 0.000 0.653 50 V HN 0.837 nan 8.190 nan 0.000 0.448 51 A N -0.927 121.998 122.820 0.174 0.000 5.938 51 A HA -0.411 3.909 4.320 -0.000 0.000 0.284 51 A C 1.424 179.198 177.584 0.317 0.000 1.994 51 A CA 2.574 54.737 52.037 0.210 0.000 0.717 51 A CB -1.897 17.208 19.000 0.175 0.000 1.191 51 A HN 1.873 nan 8.150 nan 0.000 0.377 52 H N -1.089 117.992 119.070 0.017 0.000 1.525 52 H HA -0.349 4.207 4.556 -0.000 0.000 0.106 52 H C 1.501 176.842 175.328 0.023 0.000 1.248 52 H CA 3.024 59.083 56.048 0.018 0.000 1.864 52 H CB -2.139 27.634 29.762 0.019 0.000 2.219 52 H HN 1.234 nan 8.280 nan 0.000 0.942 53 L N 0.785 121.693 121.223 -0.525 0.000 2.574 53 L HA -0.034 4.306 4.340 -0.000 0.000 0.230 53 L C 1.632 178.427 176.870 -0.126 0.000 1.160 53 L CA 1.307 55.917 54.840 -0.384 0.000 0.807 53 L CB -0.651 41.162 42.059 -0.410 0.000 0.931 53 L HN 0.301 nan 8.230 nan 0.000 0.450 54 V N -1.262 118.623 119.914 -0.049 0.000 3.202 54 V HA 0.491 4.611 4.120 -0.000 0.000 0.306 54 V C -1.094 175.004 176.094 0.008 0.000 1.283 54 V CA -1.023 61.268 62.300 -0.015 0.000 1.065 54 V CB 2.716 34.532 31.823 -0.010 0.000 1.079 54 V HN 0.149 nan 8.190 nan 0.000 0.448 55 R N 1.420 121.923 120.500 0.005 0.000 2.246 55 R HA 0.691 5.031 4.340 -0.000 0.000 0.332 55 R C -1.524 174.781 176.300 0.009 0.000 0.974 55 R CA -0.109 55.996 56.100 0.009 0.000 0.837 55 R CB 1.418 31.721 30.300 0.005 0.000 1.145 55 R HN 0.619 nan 8.270 nan 0.000 0.467 56 V N 4.534 124.455 119.914 0.012 0.000 2.384 56 V HA 0.531 4.651 4.120 -0.000 0.000 0.287 56 V C -1.140 174.960 176.094 0.009 0.000 1.020 56 V CA -0.199 62.108 62.300 0.011 0.000 0.850 56 V CB 1.498 33.330 31.823 0.014 0.000 0.987 56 V HN 0.927 nan 8.190 nan 0.000 0.436 57 E N 4.446 124.650 120.200 0.007 0.000 2.314 57 E HA 0.462 4.812 4.350 -0.000 0.000 0.272 57 E C -1.343 175.260 176.600 0.005 0.000 0.884 57 E CA -0.951 55.453 56.400 0.006 0.000 0.753 57 E CB 2.652 32.355 29.700 0.005 0.000 1.213 57 E HN 0.508 nan 8.360 nan 0.000 0.432 58 V N 2.701 122.618 119.914 0.005 0.000 2.370 58 V HA 0.101 4.221 4.120 -0.000 0.000 0.257 58 V C -0.259 175.837 176.094 0.003 0.000 1.064 58 V CA -0.392 61.911 62.300 0.004 0.000 0.975 58 V CB 0.094 31.919 31.823 0.004 0.000 1.067 58 V HN 0.382 nan 8.190 nan 0.000 0.485 59 V N 4.666 124.582 119.914 0.003 0.000 2.313 59 V HA 0.669 4.789 4.120 -0.000 0.000 0.278 59 V C -0.097 175.998 176.094 0.002 0.000 1.017 59 V CA -0.305 61.996 62.300 0.002 0.000 0.823 59 V CB 0.901 32.725 31.823 0.002 0.000 1.010 59 V HN 0.975 nan 8.190 nan 0.000 0.443 60 E N 0.000 120.201 120.200 0.002 0.000 0.000 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 60 E CA 0.000 56.401 56.400 0.002 0.000 0.000 60 E CB 0.000 29.701 29.700 0.002 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000