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 1srq_1_D DATA FIRST_RESID 90 DATA SEQUENCE YRKHFLGKEH FNYYXXXXXX XXXVFSLKYD VXXXXXHLRL LLXXXXXXXX DATA SEQUENCE XXXXXXXXXX XPNVVXXXXX XXXXXXXXRF YPVLYPKASR LIVTFDEXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXETLYE ELHIHSQSMM 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 90 Y HA 0.000 nan 4.550 nan 0.000 0.201 90 Y C 0.000 175.868 175.900 -0.054 0.000 1.272 90 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 90 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 91 R N -0.112 120.370 120.500 -0.031 0.000 2.492 91 R HA 0.510 4.850 4.340 -0.000 0.000 0.219 91 R C 1.748 178.027 176.300 -0.036 0.000 0.886 91 R CA 1.697 57.775 56.100 -0.037 0.000 1.003 91 R CB -0.384 29.904 30.300 -0.020 0.000 1.345 91 R HN 1.103 nan 8.270 nan 0.000 0.631 92 K N -0.704 119.685 120.400 -0.017 0.000 2.225 92 K HA 0.247 4.567 4.320 -0.000 0.000 0.204 92 K C 1.923 178.494 176.600 -0.049 0.000 1.047 92 K CA 1.255 57.524 56.287 -0.030 0.000 0.970 92 K CB -0.565 31.927 32.500 -0.013 0.000 0.939 92 K HN 0.648 nan 8.250 nan 0.000 0.472 93 H N -1.822 117.215 119.070 -0.056 0.000 2.273 93 H HA 0.319 4.875 4.556 -0.000 0.000 0.317 93 H C 1.571 176.846 175.328 -0.090 0.000 1.062 93 H CA 1.867 57.880 56.048 -0.058 0.000 1.419 93 H CB 0.255 29.991 29.762 -0.043 0.000 1.442 93 H HN 0.317 nan 8.280 nan 0.000 0.542 94 F N 1.201 121.183 119.950 0.053 0.000 2.913 94 F HA 0.652 5.179 4.527 -0.000 0.000 0.306 94 F C 0.722 176.328 175.800 -0.323 0.000 1.205 94 F CA 0.221 58.157 58.000 -0.108 0.000 1.359 94 F CB -1.779 37.170 39.000 -0.084 0.000 1.260 94 F HN 0.309 nan 8.300 nan 0.000 0.545 95 L N -0.091 120.983 121.223 -0.248 0.000 2.674 95 L HA 0.901 5.241 4.340 -0.000 0.000 0.182 95 L C 1.992 178.723 176.870 -0.232 0.000 1.867 95 L CA 0.179 54.855 54.840 -0.273 0.000 2.994 95 L CB -0.742 41.242 42.059 -0.124 0.000 2.945 95 L HN 0.493 nan 8.230 nan 0.000 0.729 96 G N 0.115 108.870 108.800 -0.075 0.000 3.266 96 G HA2 0.317 4.277 3.960 -0.000 0.000 0.238 96 G HA3 0.317 4.277 3.960 -0.000 0.000 0.238 96 G C 0.749 175.666 174.900 0.028 0.000 1.076 96 G CA 0.160 45.267 45.100 0.011 0.000 1.804 96 G HN 0.590 nan 8.290 nan 0.000 0.600 97 K N -0.250 120.180 120.400 0.050 0.000 2.639 97 K HA 0.219 4.539 4.320 -0.000 0.000 0.242 97 K C -0.014 176.624 176.600 0.063 0.000 1.386 97 K CA 0.014 56.322 56.287 0.036 0.000 0.780 97 K CB 0.962 33.460 32.500 -0.004 0.000 1.790 97 K HN 0.155 nan 8.250 nan 0.000 0.369 98 E N 1.264 121.500 120.200 0.061 0.000 2.502 98 E HA 0.185 4.535 4.350 -0.000 0.000 0.261 98 E C -1.561 174.991 176.600 -0.081 0.000 0.974 98 E CA -0.092 56.296 56.400 -0.020 0.000 0.795 98 E CB 1.224 30.887 29.700 -0.062 0.000 1.385 98 E HN 0.418 nan 8.360 nan 0.000 0.400 99 H N -0.119 118.766 119.070 -0.309 0.000 3.008 99 H HA 0.629 5.185 4.556 -0.000 0.000 0.354 99 H C -1.360 173.747 175.328 -0.368 0.000 1.252 99 H CA -0.920 54.896 56.048 -0.387 0.000 1.117 99 H CB 0.938 30.617 29.762 -0.138 0.000 1.857 99 H HN -0.004 nan 8.280 nan 0.000 0.547 100 F N -0.050 119.913 119.950 0.023 0.000 2.522 100 F HA 0.465 4.992 4.527 -0.000 0.000 0.324 100 F C -0.216 175.615 175.800 0.052 0.000 1.077 100 F CA -0.896 57.069 58.000 -0.058 0.000 0.944 100 F CB 1.994 41.044 39.000 0.084 0.000 1.175 100 F HN 0.624 nan 8.300 nan 0.000 0.468 101 N N 0.984 119.736 118.700 0.087 0.000 2.314 101 N HA 0.532 5.272 4.740 -0.000 0.000 0.294 101 N C -1.816 173.651 175.510 -0.072 0.000 1.029 101 N CA -0.676 52.440 53.050 0.110 0.000 0.845 101 N CB 2.058 40.593 38.487 0.080 0.000 1.321 101 N HN 0.420 nan 8.380 nan 0.000 0.481 102 Y N 0.373 120.743 120.300 0.116 0.000 2.570 102 Y HA 0.510 5.060 4.550 0.000 0.000 0.345 102 Y C 0.501 176.478 175.900 0.127 0.000 1.014 102 Y CA -0.568 57.599 58.100 0.112 0.000 1.063 102 Y CB 0.407 38.939 38.460 0.121 0.000 1.272 102 Y HN 0.436 nan 8.280 nan 0.000 0.477 114 F N 0.490 120.561 119.950 0.201 0.000 2.412 114 F HA 0.822 5.349 4.527 -0.000 0.000 0.348 114 F C 0.691 176.630 175.800 0.232 0.000 1.102 114 F CA -0.330 57.778 58.000 0.180 0.000 1.196 114 F CB 1.393 40.477 39.000 0.141 0.000 1.144 114 F HN 0.517 nan 8.300 nan 0.000 0.541 115 S N 3.328 119.139 115.700 0.184 0.000 2.733 115 S HA 0.644 5.114 4.470 -0.000 0.000 0.307 115 S C -0.688 174.016 174.600 0.172 0.000 1.127 115 S CA -0.407 57.917 58.200 0.207 0.000 1.097 115 S CB 0.472 63.764 63.200 0.154 0.000 1.003 115 S HN 0.889 nan 8.310 nan 0.000 0.477 116 L N 1.638 122.997 121.223 0.227 0.000 2.313 116 L HA 0.881 5.221 4.340 -0.000 0.000 0.268 116 L C -0.539 176.399 176.870 0.114 0.000 1.010 116 L CA -0.924 54.012 54.840 0.161 0.000 0.814 116 L CB 1.247 43.418 42.059 0.187 0.000 1.304 116 L HN 0.456 nan 8.230 nan 0.000 0.441 117 K N 0.297 120.722 120.400 0.043 0.000 2.570 117 K HA 0.647 4.967 4.320 -0.000 0.000 0.256 117 K C -2.139 174.447 176.600 -0.023 0.000 0.939 117 K CA -0.416 55.855 56.287 -0.026 0.000 0.833 117 K CB 1.584 34.086 32.500 0.003 0.000 1.318 117 K HN 0.791 nan 8.250 nan 0.000 0.433 118 Y N 2.162 122.430 120.300 -0.053 0.000 2.341 118 Y HA 0.632 5.182 4.550 -0.000 0.000 0.338 118 Y C -0.984 174.907 175.900 -0.014 0.000 0.965 118 Y CA -0.292 57.800 58.100 -0.013 0.000 1.108 118 Y CB 1.241 39.711 38.460 0.016 0.000 1.180 118 Y HN 0.752 nan 8.280 nan 0.000 0.458 119 D N 0.681 121.085 120.400 0.008 0.000 2.787 119 D HA 0.571 5.211 4.640 -0.000 0.000 0.215 119 D C -1.503 174.812 176.300 0.025 0.000 1.246 119 D CA 0.250 54.258 54.000 0.014 0.000 0.798 119 D CB 1.157 41.966 40.800 0.015 0.000 1.649 119 D HN 1.564 nan 8.370 nan 0.000 0.507 127 L N 3.060 124.282 121.223 -0.002 0.000 2.451 127 L HA 0.535 4.875 4.340 -0.000 0.000 0.272 127 L C 1.270 178.131 176.870 -0.014 0.000 1.258 127 L CA 0.225 55.066 54.840 0.002 0.000 1.132 127 L CB -0.871 41.197 42.059 0.015 0.000 1.361 127 L HN 1.068 nan 8.230 nan 0.000 0.438 128 R N 3.480 123.960 120.500 -0.035 0.000 2.734 128 R HA 0.668 5.008 4.340 -0.000 0.000 0.266 128 R C -0.561 175.728 176.300 -0.019 0.000 1.044 128 R CA 0.641 56.704 56.100 -0.061 0.000 1.128 128 R CB -0.357 29.874 30.300 -0.116 0.000 1.010 128 R HN 0.759 nan 8.270 nan 0.000 0.461 129 L N 0.738 121.951 121.223 -0.017 0.000 2.513 129 L HA 0.827 5.167 4.340 -0.000 0.000 0.261 129 L C -0.866 176.013 176.870 0.015 0.000 0.945 129 L CA -0.800 54.048 54.840 0.013 0.000 0.848 129 L CB 1.821 43.889 42.059 0.015 0.000 1.334 129 L HN 0.976 nan 8.230 nan 0.000 0.407 130 L N 3.306 124.552 121.223 0.039 0.000 2.492 130 L HA 0.841 5.181 4.340 -0.000 0.000 0.258 130 L C 0.085 176.991 176.870 0.061 0.000 1.028 130 L CA 0.012 54.876 54.840 0.040 0.000 0.900 130 L CB 1.115 43.195 42.059 0.035 0.000 1.191 130 L HN 1.336 nan 8.230 nan 0.000 0.459 152 N N -0.157 118.535 118.700 -0.013 0.000 2.285 152 N HA 0.286 5.026 4.740 -0.000 0.000 0.278 152 N C 1.246 176.727 175.510 -0.049 0.000 1.289 152 N CA 0.229 53.263 53.050 -0.027 0.000 0.934 152 N CB 0.465 38.932 38.487 -0.033 0.000 1.048 152 N HN 0.108 nan 8.380 nan 0.000 0.499 153 V N -1.007 118.851 119.914 -0.094 0.000 3.217 153 V HA 0.136 4.256 4.120 -0.000 0.000 0.264 153 V C 1.032 177.052 176.094 -0.125 0.000 1.135 153 V CA 1.211 63.411 62.300 -0.165 0.000 1.142 153 V CB -0.932 30.688 31.823 -0.338 0.000 0.754 153 V HN 0.568 nan 8.190 nan 0.000 0.484 169 F N 1.376 121.280 119.950 -0.076 0.000 2.432 169 F HA 0.873 5.400 4.527 -0.000 0.000 0.329 169 F C -0.098 175.736 175.800 0.057 0.000 1.076 169 F CA -1.875 56.146 58.000 0.034 0.000 1.018 169 F CB 1.050 40.120 39.000 0.117 0.000 1.201 169 F HN 0.728 nan 8.300 nan 0.000 0.489 170 Y N 2.547 122.998 120.300 0.253 0.000 2.320 170 Y HA 0.494 5.044 4.550 -0.000 0.000 0.324 170 Y C -1.963 174.083 175.900 0.243 0.000 1.190 170 Y CA -2.496 55.754 58.100 0.249 0.000 1.215 170 Y CB 1.306 39.948 38.460 0.304 0.000 1.221 170 Y HN 0.484 nan 8.280 nan 0.000 0.486 171 P HA 0.171 nan 4.420 nan 0.000 0.286 171 P C -0.992 176.223 177.300 -0.142 0.000 1.261 171 P CA -0.436 62.555 63.100 -0.181 0.000 0.821 171 P CB 1.595 33.171 31.700 -0.207 0.000 1.013 172 V N 4.773 124.531 119.914 -0.260 0.000 2.389 172 V HA 0.108 4.228 4.120 -0.000 0.000 0.264 172 V C 1.325 177.354 176.094 -0.107 0.000 1.049 172 V CA 0.113 62.315 62.300 -0.164 0.000 0.932 172 V CB 0.095 31.845 31.823 -0.122 0.000 1.011 172 V HN 0.429 nan 8.190 nan 0.000 0.475 173 L N 4.700 125.902 121.223 -0.036 0.000 2.769 173 L HA 0.306 4.646 4.340 -0.000 0.000 0.240 173 L C 0.152 177.071 176.870 0.082 0.000 1.163 173 L CA -0.157 54.682 54.840 -0.001 0.000 0.962 173 L CB -0.083 41.979 42.059 0.005 0.000 1.258 173 L HN 0.522 nan 8.230 nan 0.000 0.513 174 Y N 3.227 123.489 120.300 -0.064 0.000 2.504 174 Y HA 0.311 4.861 4.550 -0.000 0.000 0.351 174 Y C -1.664 174.194 175.900 -0.070 0.000 0.988 174 Y CA -3.344 54.718 58.100 -0.063 0.000 1.239 174 Y CB 0.845 39.289 38.460 -0.026 0.000 1.128 174 Y HN -0.048 nan 8.280 nan 0.000 0.525 175 P HA -0.154 nan 4.420 nan 0.000 0.220 175 P C 0.874 177.922 177.300 -0.421 0.000 1.144 175 P CA 1.615 64.563 63.100 -0.255 0.000 0.800 175 P CB 0.399 31.999 31.700 -0.167 0.000 0.772 176 K N -1.088 118.766 120.400 -0.910 0.000 2.323 176 K HA 0.204 4.524 4.320 -0.000 0.000 0.197 176 K C 1.947 178.207 176.600 -0.567 0.000 1.043 176 K CA 0.486 56.293 56.287 -0.800 0.000 0.997 176 K CB -0.517 31.375 32.500 -1.012 0.000 0.807 176 K HN -0.095 nan 8.250 nan 0.000 0.497 177 A N 0.991 123.475 122.820 -0.559 0.000 2.093 177 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 177 A C 2.000 179.581 177.584 -0.005 0.000 1.162 177 A CA 2.300 54.311 52.037 -0.044 0.000 0.655 177 A CB -0.865 18.209 19.000 0.123 0.000 0.805 177 A HN 0.445 nan 8.150 nan 0.000 0.461 178 S N -0.418 115.260 115.700 -0.037 0.000 2.356 178 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 178 S C 2.223 176.836 174.600 0.023 0.000 1.032 178 S CA 1.649 59.879 58.200 0.050 0.000 1.005 178 S CB -0.840 62.408 63.200 0.079 0.000 0.867 178 S HN 0.846 nan 8.310 nan 0.000 0.449 179 R N 1.312 121.800 120.500 -0.021 0.000 2.152 179 R HA 0.321 4.661 4.340 -0.000 0.000 0.232 179 R C 2.387 178.693 176.300 0.010 0.000 1.117 179 R CA 1.490 57.582 56.100 -0.014 0.000 0.981 179 R CB -1.602 28.676 30.300 -0.036 0.000 0.870 179 R HN 0.632 nan 8.270 nan 0.000 0.451 180 L N -0.737 120.501 121.223 0.025 0.000 2.240 180 L HA 0.108 4.448 4.340 -0.000 0.000 0.211 180 L C 2.120 179.029 176.870 0.064 0.000 1.106 180 L CA 0.720 55.598 54.840 0.063 0.000 0.793 180 L CB -0.091 42.040 42.059 0.120 0.000 0.927 180 L HN 0.240 nan 8.230 nan 0.000 0.446 181 I N -1.260 119.347 120.570 0.062 0.000 3.251 181 I HA -0.142 4.028 4.170 -0.000 0.000 0.277 181 I C 1.996 178.140 176.117 0.045 0.000 1.268 181 I CA 0.647 61.987 61.300 0.066 0.000 1.449 181 I CB 0.417 38.470 38.000 0.088 0.000 1.083 181 I HN -0.056 nan 8.210 nan 0.000 0.464 182 V N -0.729 119.204 119.914 0.031 0.000 3.354 182 V HA -0.111 4.009 4.120 -0.000 0.000 0.258 182 V C 2.144 178.249 176.094 0.019 0.000 1.159 182 V CA 1.596 63.905 62.300 0.016 0.000 1.125 182 V CB -0.085 31.739 31.823 0.002 0.000 0.774 182 V HN 0.412 nan 8.190 nan 0.000 0.464 183 T N 0.164 114.733 114.554 0.026 0.000 2.668 183 T HA -0.110 4.240 4.350 -0.000 0.000 0.262 183 T C 1.788 176.505 174.700 0.028 0.000 1.045 183 T CA 2.167 64.282 62.100 0.026 0.000 1.152 183 T CB -0.684 68.204 68.868 0.033 0.000 0.864 183 T HN 0.619 nan 8.240 nan 0.000 0.419 184 F N 0.953 120.925 119.950 0.037 0.000 2.722 184 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 184 F C 1.922 177.742 175.800 0.032 0.000 1.175 184 F CA 1.048 59.070 58.000 0.038 0.000 1.462 184 F CB -1.126 37.904 39.000 0.049 0.000 1.111 184 F HN 0.250 nan 8.300 nan 0.000 0.592 185 D N -1.109 119.307 120.400 0.027 0.000 2.454 185 D HA 0.347 4.987 4.640 -0.000 0.000 0.214 185 D C 1.345 177.654 176.300 0.015 0.000 1.088 185 D CA 1.014 55.026 54.000 0.021 0.000 0.855 185 D CB 0.326 41.137 40.800 0.018 0.000 1.025 185 D HN 0.592 nan 8.370 nan 0.000 0.502 396 T N 1.919 116.508 114.554 0.058 0.000 3.380 396 T HA 0.299 4.649 4.350 -0.000 0.000 0.250 396 T C 1.315 176.058 174.700 0.071 0.000 1.082 396 T CA 0.300 62.434 62.100 0.058 0.000 0.968 396 T CB -0.251 68.642 68.868 0.041 0.000 1.027 396 T HN 0.297 nan 8.240 nan 0.000 0.575 397 L N -0.813 120.469 121.223 0.098 0.000 2.145 397 L HA 0.104 4.444 4.340 -0.000 0.000 0.201 397 L C 2.093 179.028 176.870 0.108 0.000 1.075 397 L CA 1.190 56.092 54.840 0.102 0.000 0.773 397 L CB -0.655 41.471 42.059 0.113 0.000 0.936 397 L HN 0.261 nan 8.230 nan 0.000 0.451 398 Y N 1.609 121.919 120.300 0.016 0.000 2.014 398 Y HA -0.368 4.182 4.550 0.000 0.000 0.272 398 Y C 2.762 178.663 175.900 0.001 0.000 1.164 398 Y CA 2.502 60.618 58.100 0.026 0.000 1.114 398 Y CB -0.154 38.339 38.460 0.055 0.000 0.961 398 Y HN 0.169 nan 8.280 nan 0.000 0.489 399 E N -0.341 119.930 120.200 0.119 0.000 2.106 399 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 399 E C 2.196 178.707 176.600 -0.149 0.000 0.984 399 E CA 1.283 57.677 56.400 -0.009 0.000 0.806 399 E CB -0.120 29.587 29.700 0.012 0.000 0.750 399 E HN 0.343 nan 8.360 nan 0.000 0.458 400 E N 0.177 120.304 120.200 -0.122 0.000 2.058 400 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 400 E C 2.176 178.573 176.600 -0.338 0.000 0.997 400 E CA 0.877 57.155 56.400 -0.204 0.000 0.801 400 E CB -0.228 29.463 29.700 -0.015 0.000 0.746 400 E HN 0.333 nan 8.360 nan 0.000 0.450 401 L N 0.308 121.423 121.223 -0.179 0.000 1.943 401 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 401 L C 2.710 179.373 176.870 -0.346 0.000 1.074 401 L CA 1.438 56.159 54.840 -0.198 0.000 0.759 401 L CB -0.810 41.077 42.059 -0.287 0.000 0.888 401 L HN 0.223 nan 8.230 nan 0.000 0.433 402 H N -0.335 118.542 119.070 -0.323 0.000 2.321 402 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 402 H C 2.395 177.525 175.328 -0.330 0.000 1.087 402 H CA 1.750 57.588 56.048 -0.351 0.000 1.319 402 H CB -0.288 29.193 29.762 -0.468 0.000 1.379 402 H HN 0.269 nan 8.280 nan 0.000 0.501 403 I N 0.935 121.346 120.570 -0.263 0.000 2.236 403 I HA -0.344 3.826 4.170 -0.000 0.000 0.249 403 I C 2.486 178.453 176.117 -0.249 0.000 1.102 403 I CA 1.975 63.111 61.300 -0.273 0.000 1.365 403 I CB -0.119 37.703 38.000 -0.297 0.000 1.051 403 I HN 0.504 nan 8.210 nan 0.000 0.420 404 H N -3.807 115.128 119.070 -0.224 0.000 2.639 404 H HA 0.224 4.780 4.556 0.000 0.000 0.267 404 H C 2.092 177.301 175.328 -0.197 0.000 0.958 404 H CA 0.444 56.339 56.048 -0.255 0.000 1.221 404 H CB -0.084 29.439 29.762 -0.398 0.000 1.446 404 H HN 0.059 nan 8.280 nan 0.000 0.512 405 S N 0.543 116.243 115.700 0.000 0.000 2.603 405 S HA -0.029 4.441 4.470 -0.000 0.000 0.229 405 S C 1.670 176.296 174.600 0.044 0.000 0.972 405 S CA 0.601 58.816 58.200 0.025 0.000 0.935 405 S CB -0.035 63.122 63.200 -0.072 0.000 0.769 405 S HN 0.456 nan 8.310 nan 0.000 0.536 406 Q N -1.060 118.752 119.800 0.021 0.000 2.431 406 Q HA 0.248 4.588 4.340 -0.000 0.000 0.244 406 Q C 1.702 177.704 176.000 0.003 0.000 0.880 406 Q CA 0.224 56.033 55.803 0.010 0.000 0.954 406 Q CB 0.104 28.818 28.738 -0.039 0.000 1.105 406 Q HN 0.315 nan 8.270 nan 0.000 0.558 407 S N 1.112 116.814 115.700 0.002 0.000 2.515 407 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 407 S C 1.636 176.247 174.600 0.019 0.000 0.987 407 S CA 0.485 58.690 58.200 0.008 0.000 0.936 407 S CB -0.015 63.192 63.200 0.013 0.000 0.766 407 S HN 0.202 nan 8.310 nan 0.000 0.528 408 M N 0.214 119.831 119.600 0.029 0.000 2.557 408 M HA 0.248 4.728 4.480 -0.000 0.000 0.259 408 M C 0.407 176.722 176.300 0.024 0.000 1.086 408 M CA 0.881 56.202 55.300 0.034 0.000 1.096 408 M CB -0.090 32.540 32.600 0.051 0.000 1.424 408 M HN 0.178 nan 8.290 nan 0.000 0.488 409 M N 0.000 119.612 119.600 0.021 0.000 2.572 409 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 409 M CA 0.000 55.310 55.300 0.017 0.000 0.988 409 M CB 0.000 32.615 32.600 0.024 0.000 1.302 409 M HN 0.000 nan 8.290 nan 0.000 0.411