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 1oeb_1_A DATA FIRST_RESID -4 DATA SEQUENCE PLGSXVRWAR ALYDFEALEE DELGFRSGEV VEVLDSSNPS WWTGRLHNKL DATA SEQUENCE GLFPANYVAP 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 -4 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.265 177.300 -0.058 0.000 1.155 -4 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 -4 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 -3 L N 0.367 121.543 121.223 -0.078 0.000 2.872 -3 L HA 0.626 4.965 4.340 -0.002 0.000 0.245 -3 L C 0.858 177.624 176.870 -0.172 0.000 1.211 -3 L CA 0.480 55.253 54.840 -0.113 0.000 1.013 -3 L CB 0.219 42.215 42.059 -0.105 0.000 1.326 -3 L HN 0.357 nan 8.230 nan 0.000 0.525 -2 G N -0.444 108.266 108.800 -0.151 0.000 2.795 -2 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.664 -2 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.664 -2 G C -0.351 174.448 174.900 -0.168 0.000 1.381 -2 G CA -0.437 44.549 45.100 -0.190 0.000 0.853 -2 G HN 0.121 nan 8.290 nan 0.000 0.545 2 R N 1.371 121.790 120.500 -0.135 0.000 2.344 2 R HA 0.235 4.574 4.340 -0.002 0.000 0.209 2 R C -0.782 175.169 176.300 -0.581 0.000 0.886 2 R CA 0.535 56.474 56.100 -0.269 0.000 1.040 2 R CB 0.927 31.170 30.300 -0.095 0.000 1.114 2 R HN 0.631 nan 8.270 nan 0.000 0.547 3 W N -0.100 121.195 121.300 -0.009 0.000 3.256 3 W HA 0.626 5.285 4.660 -0.003 0.000 0.324 3 W C -0.953 175.583 176.519 0.028 0.000 1.196 3 W CA -0.611 56.736 57.345 0.003 0.000 1.206 3 W CB 1.777 31.230 29.460 -0.011 0.000 1.385 3 W HN -0.078 nan 8.180 nan 0.000 0.522 4 A N 2.189 125.155 122.820 0.244 0.000 2.594 4 A HA 0.850 5.169 4.320 -0.002 0.000 0.295 4 A C -1.768 175.822 177.584 0.009 0.000 1.071 4 A CA -1.041 51.083 52.037 0.145 0.000 0.685 4 A CB 1.932 21.067 19.000 0.226 0.000 1.285 4 A HN 0.613 nan 8.150 nan 0.000 0.405 5 R N 1.217 121.696 120.500 -0.034 0.000 2.294 5 R HA 0.687 5.026 4.340 -0.002 0.000 0.319 5 R C 0.011 176.185 176.300 -0.209 0.000 0.984 5 R CA 0.384 56.416 56.100 -0.114 0.000 0.861 5 R CB 1.235 31.496 30.300 -0.066 0.000 1.104 5 R HN 1.320 nan 8.270 nan 0.000 0.451 6 A N 5.235 127.853 122.820 -0.337 0.000 2.492 6 A HA 0.206 4.525 4.320 -0.002 0.000 0.254 6 A C 0.523 177.999 177.584 -0.180 0.000 1.091 6 A CA -0.222 51.588 52.037 -0.379 0.000 0.768 6 A CB 0.028 18.727 19.000 -0.502 0.000 1.028 6 A HN 0.944 nan 8.150 nan 0.000 0.498 7 L N 1.374 122.494 121.223 -0.173 0.000 2.298 7 L HA 0.168 4.507 4.340 -0.002 0.000 0.209 7 L C -0.292 176.162 176.870 -0.694 0.000 1.084 7 L CA 0.622 55.183 54.840 -0.464 0.000 0.816 7 L CB -0.188 41.497 42.059 -0.623 0.000 0.967 7 L HN 0.736 nan 8.230 nan 0.000 0.460 8 Y N -1.389 118.960 120.300 0.082 0.000 2.581 8 Y HA 0.313 4.861 4.550 -0.003 0.000 0.345 8 Y C -0.457 175.651 175.900 0.347 0.000 1.036 8 Y CA -1.945 56.215 58.100 0.099 0.000 1.042 8 Y CB 0.769 39.128 38.460 -0.168 0.000 1.289 8 Y HN -0.185 nan 8.280 nan 0.000 0.471 9 D N 1.786 122.443 120.400 0.429 0.000 2.450 9 D HA 0.042 4.681 4.640 -0.002 0.000 0.247 9 D C -0.989 175.563 176.300 0.419 0.000 1.162 9 D CA 0.635 54.852 54.000 0.361 0.000 0.879 9 D CB 0.166 41.093 40.800 0.211 0.000 1.163 9 D HN 0.300 nan 8.370 nan 0.000 0.472 10 F N 2.294 122.217 119.950 -0.046 0.000 2.402 10 F HA 0.279 4.809 4.527 0.004 0.000 0.355 10 F C -0.054 175.562 175.800 -0.307 0.000 1.123 10 F CA -1.387 56.404 58.000 -0.348 0.000 1.021 10 F CB 1.246 39.664 39.000 -0.970 0.000 1.160 10 F HN 0.077 nan 8.300 nan 0.000 0.451 11 E N 4.856 124.645 120.200 -0.684 0.000 2.152 11 E HA 0.553 4.902 4.350 -0.002 0.000 0.285 11 E C -0.759 175.233 176.600 -1.014 0.000 1.043 11 E CA -0.410 55.598 56.400 -0.653 0.000 0.839 11 E CB 0.957 30.482 29.700 -0.292 0.000 1.069 11 E HN 0.748 nan 8.360 nan 0.000 0.399 12 A N 5.252 127.579 122.820 -0.822 0.000 2.454 12 A HA 0.249 4.568 4.320 -0.002 0.000 0.260 12 A C 0.373 177.789 177.584 -0.280 0.000 1.106 12 A CA -0.132 51.568 52.037 -0.562 0.000 0.780 12 A CB 0.170 19.021 19.000 -0.249 0.000 1.044 12 A HN 0.889 nan 8.150 nan 0.000 0.498 13 L N 1.123 122.244 121.223 -0.170 0.000 2.701 13 L HA 0.253 4.592 4.340 -0.002 0.000 0.238 13 L C 0.610 177.450 176.870 -0.050 0.000 1.106 13 L CA 0.379 55.165 54.840 -0.090 0.000 0.898 13 L CB 0.073 42.097 42.059 -0.058 0.000 1.188 13 L HN 0.709 nan 8.230 nan 0.000 0.508 14 E N -0.272 119.907 120.200 -0.034 0.000 2.359 14 E HA 0.173 4.522 4.350 -0.002 0.000 0.266 14 E C -0.012 176.582 176.600 -0.011 0.000 0.920 14 E CA -0.666 55.719 56.400 -0.025 0.000 0.788 14 E CB 1.971 31.649 29.700 -0.036 0.000 1.279 14 E HN -0.094 nan 8.360 nan 0.000 0.438 15 E N 1.176 121.371 120.200 -0.009 0.000 2.160 15 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 15 E C 0.945 177.558 176.600 0.022 0.000 0.991 15 E CA 1.341 57.744 56.400 0.005 0.000 0.810 15 E CB 0.003 29.704 29.700 0.000 0.000 0.742 15 E HN 0.499 nan 8.360 nan 0.000 0.466 16 D N 0.017 120.423 120.400 0.010 0.000 2.336 16 D HA -0.031 4.608 4.640 -0.002 0.000 0.229 16 D C 0.023 176.370 176.300 0.078 0.000 1.061 16 D CA 0.113 54.128 54.000 0.024 0.000 0.875 16 D CB -0.279 40.508 40.800 -0.022 0.000 0.904 16 D HN 0.070 nan 8.370 nan 0.000 0.525 17 E N -0.183 120.084 120.200 0.111 0.000 2.214 17 E HA 0.416 4.765 4.350 -0.002 0.000 0.274 17 E C -0.955 175.810 176.600 0.275 0.000 0.977 17 E CA -1.101 55.453 56.400 0.257 0.000 0.827 17 E CB 2.115 31.991 29.700 0.294 0.000 1.130 17 E HN 0.017 nan 8.360 nan 0.000 0.394 18 L N 2.510 124.011 121.223 0.463 0.000 2.283 18 L HA 0.394 4.733 4.340 -0.002 0.000 0.281 18 L C -0.036 177.061 176.870 0.379 0.000 1.033 18 L CA -0.042 55.039 54.840 0.402 0.000 0.848 18 L CB 0.701 43.059 42.059 0.500 0.000 1.226 18 L HN 0.572 nan 8.230 nan 0.000 0.429 19 G N 3.497 112.349 108.800 0.086 0.000 2.507 19 G HA2 0.556 4.515 3.960 -0.002 0.000 0.271 19 G HA3 0.556 4.515 3.960 -0.002 0.000 0.271 19 G C -1.137 173.771 174.900 0.014 0.000 1.189 19 G CA -0.277 44.697 45.100 -0.209 0.000 0.859 19 G HN 0.581 nan 8.290 nan 0.000 0.542 20 F N -1.762 118.269 119.950 0.135 0.000 2.703 20 F HA 0.628 5.155 4.527 -0.001 0.000 0.308 20 F C -0.501 175.374 175.800 0.126 0.000 1.126 20 F CA -1.744 56.327 58.000 0.118 0.000 0.959 20 F CB 1.086 40.122 39.000 0.060 0.000 1.297 20 F HN 0.412 nan 8.300 nan 0.000 0.441 21 R N 1.071 121.802 120.500 0.385 0.000 2.500 21 R HA 0.577 4.916 4.340 -0.002 0.000 0.275 21 R C -0.167 176.310 176.300 0.294 0.000 1.051 21 R CA -0.494 55.776 56.100 0.283 0.000 1.088 21 R CB 1.656 32.060 30.300 0.174 0.000 1.063 21 R HN 0.945 nan 8.270 nan 0.000 0.511 22 S N 0.040 115.873 115.700 0.221 0.000 2.558 22 S HA 0.194 4.663 4.470 -0.002 0.000 0.288 22 S C 1.196 175.817 174.600 0.035 0.000 1.318 22 S CA 0.175 58.440 58.200 0.109 0.000 1.056 22 S CB 0.948 64.168 63.200 0.033 0.000 0.853 22 S HN 0.939 nan 8.310 nan 0.000 0.505 23 G N 0.495 109.274 108.800 -0.036 0.000 2.217 23 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.246 23 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.246 23 G C -0.112 174.762 174.900 -0.044 0.000 0.990 23 G CA 0.187 45.262 45.100 -0.041 0.000 0.627 23 G HN 0.923 nan 8.290 nan 0.000 0.522 24 E N 0.500 120.667 120.200 -0.055 0.000 2.413 24 E HA 0.458 4.807 4.350 -0.002 0.000 0.263 24 E C 0.462 176.976 176.600 -0.143 0.000 1.015 24 E CA -0.057 56.298 56.400 -0.075 0.000 0.916 24 E CB 1.026 30.678 29.700 -0.080 0.000 0.947 24 E HN 0.352 nan 8.360 nan 0.000 0.440 25 V N 5.240 125.111 119.914 -0.072 0.000 2.364 25 V HA 0.218 4.337 4.120 -0.002 0.000 0.272 25 V C -0.251 175.840 176.094 -0.006 0.000 1.036 25 V CA -0.680 61.609 62.300 -0.019 0.000 0.880 25 V CB 1.265 33.115 31.823 0.046 0.000 0.991 25 V HN 0.432 nan 8.190 nan 0.000 0.460 26 V N 4.639 124.508 119.914 -0.075 0.000 2.427 26 V HA 0.336 4.455 4.120 -0.002 0.000 0.286 26 V C 0.267 176.306 176.094 -0.090 0.000 1.034 26 V CA -0.648 61.560 62.300 -0.154 0.000 0.893 26 V CB 1.758 33.323 31.823 -0.429 0.000 0.982 26 V HN 0.943 nan 8.190 nan 0.000 0.452 27 E N 3.479 123.528 120.200 -0.251 0.000 2.229 27 E HA 0.382 4.731 4.350 -0.002 0.000 0.283 27 E C -1.180 175.169 176.600 -0.418 0.000 1.030 27 E CA -0.448 55.481 56.400 -0.784 0.000 0.836 27 E CB 1.401 30.617 29.700 -0.806 0.000 1.068 27 E HN 0.508 nan 8.360 nan 0.000 0.401 28 V N 7.316 126.957 119.914 -0.456 0.000 2.364 28 V HA 0.087 4.206 4.120 -0.002 0.000 0.272 28 V C 1.124 177.073 176.094 -0.242 0.000 1.036 28 V CA -0.245 61.956 62.300 -0.167 0.000 0.880 28 V CB 1.063 32.827 31.823 -0.099 0.000 0.991 28 V HN 0.828 nan 8.190 nan 0.000 0.460 29 L N 1.899 123.043 121.223 -0.131 0.000 2.249 29 L HA 0.295 4.634 4.340 -0.002 0.000 0.207 29 L C 0.474 177.256 176.870 -0.147 0.000 1.090 29 L CA 0.881 55.640 54.840 -0.134 0.000 0.802 29 L CB 0.206 42.224 42.059 -0.067 0.000 0.947 29 L HN 0.610 nan 8.230 nan 0.000 0.453 30 D N -0.690 119.613 120.400 -0.161 0.000 2.736 30 D HA 0.158 4.797 4.640 -0.002 0.000 0.243 30 D C -0.083 175.976 176.300 -0.402 0.000 1.304 30 D CA -0.114 53.762 54.000 -0.207 0.000 0.934 30 D CB 1.654 42.390 40.800 -0.107 0.000 1.382 30 D HN -0.058 nan 8.370 nan 0.000 0.571 31 S N 0.888 116.223 115.700 -0.609 0.000 2.664 31 S HA 0.087 4.556 4.470 -0.002 0.000 0.245 31 S C 1.280 175.555 174.600 -0.542 0.000 1.019 31 S CA -0.020 57.452 58.200 -1.214 0.000 0.996 31 S CB -0.049 62.196 63.200 -1.592 0.000 0.878 31 S HN 0.272 nan 8.310 nan 0.000 0.493 32 S N 1.153 116.711 115.700 -0.236 0.000 2.425 32 S HA 0.061 4.530 4.470 -0.002 0.000 0.225 32 S C 0.800 175.428 174.600 0.047 0.000 1.024 32 S CA -0.139 58.018 58.200 -0.072 0.000 0.951 32 S CB -0.591 62.573 63.200 -0.059 0.000 0.796 32 S HN 0.571 nan 8.310 nan 0.000 0.498 33 N N 3.155 121.921 118.700 0.110 0.000 2.497 33 N HA 0.163 4.902 4.740 -0.002 0.000 0.271 33 N C -1.863 173.827 175.510 0.301 0.000 1.142 33 N CA -1.347 51.814 53.050 0.185 0.000 0.965 33 N CB 1.526 40.127 38.487 0.190 0.000 1.077 33 N HN 0.098 nan 8.380 nan 0.000 0.462 34 P HA 0.042 nan 4.420 nan 0.000 0.227 34 P C 0.583 177.901 177.300 0.030 0.000 1.161 34 P CA 0.689 63.883 63.100 0.156 0.000 0.788 34 P CB 0.578 32.332 31.700 0.090 0.000 0.822 35 S N -1.872 113.853 115.700 0.041 0.000 2.510 35 S HA 0.095 4.564 4.470 -0.002 0.000 0.230 35 S C 0.008 174.429 174.600 -0.298 0.000 1.066 35 S CA 0.355 58.517 58.200 -0.064 0.000 0.941 35 S CB -0.178 63.130 63.200 0.180 0.000 0.829 35 S HN 0.147 nan 8.310 nan 0.000 0.530 36 W N 0.544 121.743 121.300 -0.169 0.000 2.781 36 W HA 0.533 5.190 4.660 -0.004 0.000 0.333 36 W C -1.327 175.122 176.519 -0.116 0.000 1.047 36 W CA -0.907 56.282 57.345 -0.259 0.000 1.236 36 W CB 0.676 30.024 29.460 -0.187 0.000 1.394 36 W HN 0.113 nan 8.180 nan 0.000 0.466 37 W N 1.360 122.390 121.300 -0.451 0.000 2.415 37 W HA 0.611 5.270 4.660 -0.002 0.000 0.355 37 W C 0.036 176.218 176.519 -0.561 0.000 1.161 37 W CA -1.374 55.657 57.345 -0.523 0.000 1.315 37 W CB 0.920 29.981 29.460 -0.665 0.000 1.261 37 W HN -0.084 nan 8.180 nan 0.000 0.636 38 T N 1.335 115.882 114.554 -0.012 0.000 2.794 38 T HA 0.696 5.045 4.350 -0.002 0.000 0.280 38 T C 0.061 174.891 174.700 0.217 0.000 0.987 38 T CA -0.296 61.846 62.100 0.070 0.000 0.993 38 T CB 1.282 70.171 68.868 0.035 0.000 0.939 38 T HN 0.538 nan 8.240 nan 0.000 0.449 39 G N 1.618 110.650 108.800 0.386 0.000 2.694 39 G HA2 0.708 4.667 3.960 -0.002 0.000 0.290 39 G HA3 0.708 4.667 3.960 -0.002 0.000 0.290 39 G C -1.562 173.455 174.900 0.195 0.000 1.386 39 G CA -0.909 44.427 45.100 0.393 0.000 0.872 39 G HN 0.690 nan 8.290 nan 0.000 0.475 40 R N -0.180 120.359 120.500 0.065 0.000 2.561 40 R HA 0.717 5.056 4.340 -0.002 0.000 0.297 40 R C -2.085 174.209 176.300 -0.010 0.000 0.969 40 R CA -0.687 55.431 56.100 0.031 0.000 0.879 40 R CB 1.673 31.967 30.300 -0.010 0.000 1.178 40 R HN 0.462 nan 8.270 nan 0.000 0.445 41 L N 3.908 125.126 121.223 -0.007 0.000 2.493 41 L HA 0.345 4.684 4.340 -0.002 0.000 0.265 41 L C -0.886 175.926 176.870 -0.097 0.000 0.954 41 L CA 0.069 54.818 54.840 -0.151 0.000 0.844 41 L CB 1.298 43.229 42.059 -0.213 0.000 1.302 41 L HN 0.960 nan 8.230 nan 0.000 0.405 42 H N 4.103 123.225 119.070 0.085 0.000 2.713 42 H HA -0.175 4.381 4.556 0.000 0.000 0.311 42 H C 0.443 175.811 175.328 0.066 0.000 1.175 42 H CA 0.541 56.632 56.048 0.073 0.000 1.143 42 H CB -1.205 28.599 29.762 0.070 0.000 1.434 42 H HN 0.758 nan 8.280 nan 0.000 0.418 43 N N -1.180 117.603 118.700 0.140 0.000 2.708 43 N HA -0.177 4.562 4.740 -0.002 0.000 0.251 43 N C -0.447 175.120 175.510 0.095 0.000 1.123 43 N CA 1.587 54.697 53.050 0.100 0.000 0.739 43 N CB -0.257 38.285 38.487 0.091 0.000 1.113 43 N HN 0.536 nan 8.380 nan 0.000 0.561 44 K N 0.529 120.995 120.400 0.109 0.000 2.156 44 K HA 0.583 4.902 4.320 -0.002 0.000 0.250 44 K C 0.561 177.221 176.600 0.100 0.000 0.955 44 K CA -0.558 55.791 56.287 0.104 0.000 0.855 44 K CB 1.840 34.415 32.500 0.126 0.000 1.101 44 K HN 0.025 nan 8.250 nan 0.000 0.434 45 L N 0.417 121.699 121.223 0.098 0.000 2.346 45 L HA 0.756 5.095 4.340 -0.002 0.000 0.274 45 L C 0.377 177.331 176.870 0.139 0.000 1.007 45 L CA -0.635 54.270 54.840 0.108 0.000 0.818 45 L CB 2.125 44.228 42.059 0.074 0.000 1.284 45 L HN 0.852 nan 8.230 nan 0.000 0.424 46 G N 1.839 110.754 108.800 0.191 0.000 2.356 46 G HA2 0.418 4.377 3.960 -0.002 0.000 0.294 46 G HA3 0.418 4.377 3.960 -0.002 0.000 0.294 46 G C -1.817 173.264 174.900 0.303 0.000 1.423 46 G CA -0.856 44.377 45.100 0.222 0.000 0.806 46 G HN 0.347 nan 8.290 nan 0.000 0.527 47 L N 0.212 121.603 121.223 0.279 0.000 2.357 47 L HA 0.827 5.166 4.340 -0.002 0.000 0.273 47 L C -0.191 176.987 176.870 0.513 0.000 1.080 47 L CA -0.733 54.275 54.840 0.280 0.000 0.803 47 L CB 1.192 43.338 42.059 0.145 0.000 1.174 47 L HN 0.665 nan 8.230 nan 0.000 0.443 48 F N 0.762 120.936 119.950 0.374 0.000 2.668 48 F HA 0.682 5.208 4.527 -0.002 0.000 0.309 48 F C -3.000 172.470 175.800 -0.550 0.000 1.117 48 F CA -3.180 54.727 58.000 -0.156 0.000 0.951 48 F CB 0.642 39.655 39.000 0.021 0.000 1.323 48 F HN 0.115 nan 8.300 nan 0.000 0.451 49 P HA 0.246 nan 4.420 nan 0.000 0.271 49 P C 0.197 177.112 177.300 -0.642 0.000 1.220 49 P CA 0.248 62.569 63.100 -1.299 0.000 0.768 49 P CB 1.346 32.269 31.700 -1.294 0.000 0.848 50 A N 4.413 126.708 122.820 -0.875 0.000 1.972 50 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 50 A C 1.634 178.834 177.584 -0.640 0.000 1.169 50 A CA 1.844 53.158 52.037 -1.204 0.000 0.635 50 A CB -1.175 16.835 19.000 -1.650 0.000 0.810 50 A HN 0.663 nan 8.150 nan 0.000 0.446 51 N N -1.768 116.717 118.700 -0.359 0.000 2.461 51 N HA -0.060 4.679 4.740 -0.002 0.000 0.188 51 N C 0.579 176.111 175.510 0.036 0.000 1.134 51 N CA 0.566 53.527 53.050 -0.149 0.000 0.878 51 N CB -0.664 37.747 38.487 -0.128 0.000 0.972 51 N HN 0.462 nan 8.380 nan 0.000 0.456 52 Y N 0.407 120.657 120.300 -0.085 0.000 2.490 52 Y HA 0.216 4.764 4.550 -0.003 0.000 0.281 52 Y C 0.992 176.962 175.900 0.117 0.000 1.174 52 Y CA -0.437 57.754 58.100 0.151 0.000 1.295 52 Y CB 0.200 38.784 38.460 0.206 0.000 1.062 52 Y HN 0.085 nan 8.280 nan 0.000 0.522 53 V N -2.948 117.022 119.914 0.093 0.000 3.102 53 V HA 0.980 5.099 4.120 -0.002 0.000 0.312 53 V C -0.720 175.370 176.094 -0.007 0.000 1.135 53 V CA -1.527 60.763 62.300 -0.016 0.000 1.022 53 V CB 1.561 33.368 31.823 -0.028 0.000 1.056 53 V HN -0.109 nan 8.190 nan 0.000 0.436 54 A N 2.690 125.512 122.820 0.003 0.000 2.319 54 A HA 0.955 5.274 4.320 -0.002 0.000 0.310 54 A C -2.565 175.083 177.584 0.108 0.000 1.152 54 A CA -1.869 50.193 52.037 0.042 0.000 0.783 54 A CB 0.919 19.915 19.000 -0.006 0.000 1.184 54 A HN 0.800 nan 8.150 nan 0.000 0.474 55 P HA 0.000 nan 4.420 nan 0.000 0.216 55 P CA 0.000 63.216 63.100 0.193 0.000 0.800 55 P CB 0.000 31.820 31.700 0.201 0.000 0.726