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 1dwl_2_A DATA FIRST_RESID 1 DATA SEQUENCE TIVIDHEECI GCESCVELCP EVFAMIDGEE KAMVTAPDST AECAQDAIDA DATA SEQUENCE CPVEAISKE 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 I N 1.245 121.797 120.570 -0.030 0.000 2.608 2 I HA 0.642 nan 4.170 nan 0.000 0.295 2 I C -1.265 174.807 176.117 -0.075 0.000 1.049 2 I CA -1.070 60.201 61.300 -0.048 0.000 1.063 2 I CB 3.591 41.540 38.000 -0.085 0.000 1.248 2 I HN -0.015 8.116 8.210 -0.044 0.053 0.424 3 V N 0.951 120.823 119.914 -0.070 0.000 3.119 3 V HA 0.674 nan 4.120 nan 0.000 0.311 3 V C -2.382 173.660 176.094 -0.087 0.000 1.259 3 V CA -2.638 59.618 62.300 -0.072 0.000 1.067 3 V CB 4.040 35.837 31.823 -0.043 0.000 1.123 3 V HN 0.853 8.899 8.190 -0.060 0.108 0.463 4 I N -1.992 118.531 120.570 -0.077 0.000 2.769 4 I HA 0.613 nan 4.170 nan 0.000 0.298 4 I C -1.795 174.286 176.117 -0.060 0.000 1.128 4 I CA -1.638 59.611 61.300 -0.085 0.000 1.031 4 I CB 3.799 41.743 38.000 -0.094 0.000 1.235 4 I HN -0.346 7.830 8.210 -0.058 0.000 0.423 5 D N 7.386 127.736 120.400 -0.082 0.000 2.490 5 D HA 0.130 nan 4.640 nan 0.000 0.244 5 D C -0.639 175.691 176.300 0.050 0.000 0.979 5 D CA 0.760 54.743 54.000 -0.029 0.000 0.924 5 D CB 2.230 43.003 40.800 -0.045 0.000 1.075 5 D HN 0.855 9.017 8.370 -0.144 0.121 0.488 6 H N -3.527 115.542 119.070 -0.001 0.000 2.981 6 H HA 0.219 nan 4.556 nan 0.000 0.327 6 H C -1.680 173.649 175.328 0.002 0.000 1.342 6 H CA -1.872 54.176 56.048 -0.001 0.000 1.123 6 H CB 1.823 31.586 29.762 0.002 0.000 1.851 6 H HN -0.709 7.385 8.280 -0.310 0.000 0.531 7 E N -0.467 119.830 120.200 0.163 0.000 2.344 7 E HA -0.117 nan 4.350 nan 0.000 0.270 7 E C -0.716 175.997 176.600 0.189 0.000 1.021 7 E CA 1.297 57.756 56.400 0.098 0.000 0.887 7 E CB 0.437 30.188 29.700 0.086 0.000 0.997 7 E HN 0.322 8.817 8.360 0.224 0.000 0.429 8 E N 4.701 124.935 120.200 0.057 0.000 3.632 8 E HA 0.053 nan 4.350 nan 0.000 0.149 8 E C -1.322 175.301 176.600 0.038 0.000 0.970 8 E CA -0.209 56.240 56.400 0.081 0.000 1.498 8 E CB 0.863 30.627 29.700 0.105 0.000 1.095 8 E HN 0.328 8.690 8.360 0.003 0.000 0.399 9 C N 2.010 121.334 119.300 0.040 0.000 2.478 9 C HA 0.287 nan 4.460 nan 0.000 0.471 9 C C -0.674 174.345 174.990 0.047 0.000 1.146 9 C CA -1.710 57.338 59.018 0.051 0.000 1.532 9 C CB -1.524 26.259 27.740 0.073 0.000 1.622 9 C HN 0.402 8.548 8.230 0.044 0.111 0.568 10 I N 5.260 125.855 120.570 0.042 0.000 2.278 10 I HA -0.083 nan 4.170 nan 0.000 0.300 10 I C 0.878 177.013 176.117 0.029 0.000 1.174 10 I CA 0.411 61.732 61.300 0.035 0.000 1.347 10 I CB -1.681 36.340 38.000 0.035 0.000 1.473 10 I HN -0.349 7.848 8.210 0.042 0.039 0.595 11 G N 7.882 116.700 108.800 0.030 0.000 5.431 11 G HA2 -0.428 nan 3.960 nan 0.000 0.322 11 G HA3 -0.428 nan 3.960 nan 0.000 0.322 11 G C 0.454 175.369 174.900 0.025 0.000 1.370 11 G CA 1.691 46.806 45.100 0.025 0.000 0.963 11 G HN 0.214 8.597 8.290 0.034 -0.072 0.797 12 C N 3.279 122.589 119.300 0.016 0.000 3.093 12 C HA 0.364 nan 4.460 nan 0.000 0.515 12 C C 0.723 175.710 174.990 -0.006 0.000 1.253 12 C CA -2.925 56.096 59.018 0.006 0.000 1.476 12 C CB -2.588 25.154 27.740 0.004 0.000 1.873 12 C HN -0.024 8.113 8.230 0.019 0.104 0.632 13 E N 1.529 121.726 120.200 -0.005 0.000 3.428 13 E HA -0.651 nan 4.350 nan 0.000 0.253 13 E C 0.267 176.840 176.600 -0.045 0.000 0.732 13 E CA 2.847 59.237 56.400 -0.018 0.000 0.830 13 E CB -0.342 29.351 29.700 -0.011 0.000 1.437 13 E HN 0.785 9.039 8.360 0.006 0.108 0.448 14 S N -1.110 114.562 115.700 -0.046 0.000 2.482 14 S HA -0.316 nan 4.470 nan 0.000 0.226 14 S C 1.573 176.106 174.600 -0.111 0.000 1.048 14 S CA 3.371 61.533 58.200 -0.063 0.000 1.158 14 S CB -0.930 62.240 63.200 -0.051 0.000 1.130 14 S HN 0.629 8.860 8.310 -0.034 0.059 0.413 15 C N -3.392 115.818 119.300 -0.151 0.000 2.539 15 C HA 0.239 nan 4.460 nan 0.000 0.268 15 C C 1.589 176.296 174.990 -0.472 0.000 1.395 15 C CA -0.109 58.764 59.018 -0.240 0.000 1.757 15 C CB -0.886 26.745 27.740 -0.183 0.000 1.851 15 C HN 0.303 8.467 8.230 -0.110 0.000 0.545 16 V N 1.186 120.853 119.914 -0.411 0.000 2.407 16 V HA -0.112 nan 4.120 nan 0.000 0.245 16 V C 2.077 178.006 176.094 -0.275 0.000 1.041 16 V CA 2.572 64.584 62.300 -0.479 0.000 1.040 16 V CB -0.160 31.599 31.823 -0.107 0.000 0.671 16 V HN -0.539 7.428 8.190 -0.229 0.085 0.455 17 E N 0.326 120.428 120.200 -0.163 0.000 2.285 17 E HA -0.184 nan 4.350 nan 0.000 0.194 17 E C 1.372 177.906 176.600 -0.110 0.000 0.997 17 E CA 2.248 58.589 56.400 -0.098 0.000 0.845 17 E CB 0.069 29.732 29.700 -0.062 0.000 0.782 17 E HN -0.489 7.785 8.360 -0.143 0.000 0.491 18 L N -3.373 117.756 121.223 -0.157 0.000 2.599 18 L HA -0.034 nan 4.340 nan 0.000 0.230 18 L C -0.896 175.878 176.870 -0.161 0.000 1.141 18 L CA 0.459 55.216 54.840 -0.138 0.000 0.877 18 L CB 0.703 42.681 42.059 -0.135 0.000 1.009 18 L HN -0.661 7.341 8.230 -0.191 0.113 0.447 19 C N -1.061 118.104 119.300 -0.225 0.000 3.276 19 C HA 0.449 nan 4.460 nan 0.000 0.226 19 C C -1.737 173.227 174.990 -0.043 0.000 1.502 19 C CA -3.006 55.921 59.018 -0.150 0.000 1.488 19 C CB -0.998 26.572 27.740 -0.284 0.000 2.014 19 C HN -0.270 7.592 8.230 -0.261 0.211 0.492 20 P HA 0.062 nan 4.420 nan 0.000 0.240 20 P C -0.494 176.826 177.300 0.034 0.000 1.190 20 P CA 1.509 64.608 63.100 -0.002 0.000 0.781 20 P CB 0.159 31.851 31.700 -0.014 0.000 0.931 21 E N -2.248 117.979 120.200 0.044 0.000 3.306 21 E HA 0.224 nan 4.350 nan 0.000 0.197 21 E C -0.827 175.817 176.600 0.073 0.000 0.980 21 E CA -0.513 55.917 56.400 0.050 0.000 1.259 21 E CB -0.071 29.647 29.700 0.030 0.000 1.112 21 E HN 0.068 8.384 8.360 0.041 0.068 0.458 22 V N -2.475 117.515 119.914 0.127 0.000 3.261 22 V HA 0.322 nan 4.120 nan 0.000 0.212 22 V C -0.697 175.563 176.094 0.277 0.000 1.381 22 V CA 1.614 64.022 62.300 0.179 0.000 1.322 22 V CB 2.143 34.091 31.823 0.209 0.000 1.188 22 V HN -0.407 7.818 8.190 0.148 0.054 0.520 23 F N -1.260 118.686 119.950 -0.006 0.000 2.410 23 F HA 0.726 nan 4.527 nan 0.000 0.324 23 F C -0.450 175.347 175.800 -0.005 0.000 1.093 23 F CA -2.006 55.990 58.000 -0.007 0.000 1.028 23 F CB 2.011 41.007 39.000 -0.008 0.000 1.309 23 F HN 0.229 8.649 8.300 0.390 0.114 0.499 24 A N -0.835 122.112 122.820 0.213 0.000 2.539 24 A HA 0.318 nan 4.320 nan 0.000 0.296 24 A C -1.607 176.042 177.584 0.108 0.000 1.073 24 A CA -0.891 51.215 52.037 0.115 0.000 0.700 24 A CB 2.894 21.936 19.000 0.070 0.000 1.296 24 A HN 0.764 9.053 8.150 0.232 0.000 0.405 25 M N 2.875 122.516 119.600 0.069 0.000 3.607 25 M HA 0.040 nan 4.480 nan 0.000 0.206 25 M C -0.778 175.548 176.300 0.044 0.000 1.314 25 M CA -0.872 54.463 55.300 0.058 0.000 1.526 25 M CB -0.764 31.856 32.600 0.034 0.000 1.101 25 M HN 0.439 8.759 8.290 0.050 0.000 0.539 26 I N 4.388 124.985 120.570 0.046 0.000 2.293 26 I HA -0.024 nan 4.170 nan 0.000 0.299 26 I C -2.405 173.734 176.117 0.036 0.000 1.153 26 I CA -0.651 60.669 61.300 0.032 0.000 1.302 26 I CB -0.093 37.922 38.000 0.025 0.000 1.460 26 I HN -0.093 8.053 8.210 0.062 0.100 0.552 27 D N 9.350 129.771 120.400 0.034 0.000 2.329 27 D HA 0.177 nan 4.640 nan 0.000 0.232 27 D C 0.221 176.536 176.300 0.025 0.000 1.088 27 D CA -0.960 53.061 54.000 0.035 0.000 0.835 27 D CB 0.836 41.657 40.800 0.036 0.000 1.078 27 D HN -0.331 8.056 8.370 0.028 0.000 0.495 28 G N 4.684 113.497 108.800 0.023 0.000 3.496 28 G HA2 -0.030 nan 3.960 nan 0.000 0.273 28 G HA3 -0.030 nan 3.960 nan 0.000 0.273 28 G C 0.290 175.201 174.900 0.019 0.000 1.279 28 G CA -0.527 44.583 45.100 0.017 0.000 1.041 28 G HN 0.890 9.082 8.290 0.026 0.113 0.539 29 E N -2.475 117.738 120.200 0.022 0.000 3.449 29 E HA -0.500 nan 4.350 nan 0.000 0.289 29 E C -0.500 176.117 176.600 0.027 0.000 0.870 29 E CA 2.254 58.668 56.400 0.023 0.000 0.946 29 E CB -1.033 28.678 29.700 0.018 0.000 1.476 29 E HN 0.044 8.395 8.360 0.025 0.024 0.466 30 E N -6.594 113.624 120.200 0.030 0.000 2.753 30 E HA 0.115 nan 4.350 nan 0.000 0.218 30 E C -1.383 175.240 176.600 0.039 0.000 0.956 30 E CA -0.624 55.798 56.400 0.037 0.000 1.244 30 E CB 2.140 31.864 29.700 0.039 0.000 1.114 30 E HN -0.132 8.164 8.360 0.026 0.079 0.530 31 K N -1.341 119.078 120.400 0.032 0.000 2.543 31 K HA 0.286 nan 4.320 nan 0.000 0.255 31 K C -3.017 173.604 176.600 0.035 0.000 0.934 31 K CA -1.027 55.276 56.287 0.026 0.000 0.810 31 K CB 4.173 36.679 32.500 0.009 0.000 1.315 31 K HN -0.379 7.837 8.250 0.031 0.053 0.433 32 A N 4.952 127.805 122.820 0.055 0.000 2.340 32 A HA 0.706 nan 4.320 nan 0.000 0.331 32 A C -1.546 176.059 177.584 0.035 0.000 1.140 32 A CA -1.460 50.623 52.037 0.076 0.000 0.801 32 A CB 1.793 20.883 19.000 0.150 0.000 1.234 32 A HN 0.359 8.540 8.150 0.052 0.000 0.469 33 M N 4.004 123.619 119.600 0.025 0.000 2.246 33 M HA -0.010 nan 4.480 nan 0.000 0.350 33 M C -1.253 175.011 176.300 -0.060 0.000 1.406 33 M CA 1.092 56.378 55.300 -0.023 0.000 1.089 33 M CB 1.444 34.044 32.600 -0.000 0.000 1.782 33 M HN 0.606 8.813 8.290 0.043 0.108 0.457 34 V N 7.596 127.380 119.914 -0.215 0.000 2.304 34 V HA 0.103 nan 4.120 nan 0.000 0.262 34 V C 0.265 176.265 176.094 -0.157 0.000 1.061 34 V CA -0.906 61.178 62.300 -0.359 0.000 0.872 34 V CB -1.378 30.019 31.823 -0.710 0.000 1.077 34 V HN 0.424 8.497 8.190 -0.194 0.000 0.480 35 T N 5.283 119.807 114.554 -0.051 0.000 2.720 35 T HA -0.175 nan 4.350 nan 0.000 0.268 35 T C 0.191 174.877 174.700 -0.024 0.000 1.037 35 T CA 2.604 64.693 62.100 -0.018 0.000 1.144 35 T CB 0.116 68.997 68.868 0.022 0.000 0.864 35 T HN 0.259 8.503 8.240 0.007 0.000 0.444 36 A N 0.939 123.749 122.820 -0.017 0.000 2.709 36 A HA 0.504 nan 4.320 nan 0.000 0.332 36 A C -2.413 175.152 177.584 -0.031 0.000 1.241 36 A CA -2.794 49.236 52.037 -0.013 0.000 0.782 36 A CB 0.415 19.424 19.000 0.015 0.000 1.109 36 A HN 0.175 8.215 8.150 -0.005 0.107 0.472 37 P HA 0.169 nan 4.420 nan 0.000 0.220 37 P C -1.676 175.595 177.300 -0.048 0.000 1.778 37 P CA 0.347 63.389 63.100 -0.098 0.000 0.912 37 P CB -1.187 30.437 31.700 -0.126 0.000 1.861 38 D N 0.681 121.071 120.400 -0.017 0.000 2.871 38 D HA 0.111 nan 4.640 nan 0.000 0.291 38 D C -0.340 175.968 176.300 0.014 0.000 1.150 38 D CA 1.260 55.258 54.000 -0.004 0.000 0.999 38 D CB 2.808 43.607 40.800 -0.002 0.000 1.452 38 D HN 0.297 8.572 8.370 -0.006 0.092 0.465 39 S N 1.187 116.904 115.700 0.028 0.000 2.516 39 S HA 0.070 nan 4.470 nan 0.000 0.282 39 S C 0.808 175.439 174.600 0.051 0.000 1.286 39 S CA 0.414 58.637 58.200 0.038 0.000 1.066 39 S CB 0.600 63.828 63.200 0.045 0.000 0.884 39 S HN -0.398 7.928 8.310 0.028 0.000 0.491 40 T N 2.939 117.515 114.554 0.037 0.000 4.492 40 T HA -0.003 nan 4.350 nan 0.000 0.222 40 T C -0.446 174.275 174.700 0.035 0.000 0.836 40 T CA -0.713 61.409 62.100 0.035 0.000 0.900 40 T CB -2.433 66.448 68.868 0.022 0.000 1.399 40 T HN 0.405 8.661 8.240 0.027 0.000 0.877 41 A N 2.420 125.270 122.820 0.051 0.000 2.395 41 A HA 0.077 nan 4.320 nan 0.000 0.286 41 A C 0.525 178.123 177.584 0.024 0.000 1.193 41 A CA -0.576 51.481 52.037 0.034 0.000 0.852 41 A CB 0.473 19.500 19.000 0.046 0.000 1.118 41 A HN 0.107 8.223 8.150 0.077 0.079 0.524 42 E N 4.787 124.991 120.200 0.006 0.000 2.409 42 E HA -0.203 nan 4.350 nan 0.000 0.198 42 E C 1.434 178.027 176.600 -0.011 0.000 1.024 42 E CA 2.208 58.609 56.400 0.003 0.000 0.861 42 E CB -0.808 28.891 29.700 -0.001 0.000 0.788 42 E HN 0.646 9.008 8.360 0.004 0.000 0.521 43 C N -2.415 116.863 119.300 -0.036 0.000 2.410 43 C HA -0.084 nan 4.460 nan 0.000 0.281 43 C C 1.835 176.781 174.990 -0.074 0.000 1.318 43 C CA 1.815 60.787 59.018 -0.076 0.000 1.776 43 C CB -2.057 25.606 27.740 -0.128 0.000 1.942 43 C HN 0.193 8.360 8.230 -0.038 0.040 0.508 44 A N -1.584 121.230 122.820 -0.011 0.000 2.123 44 A HA -0.134 nan 4.320 nan 0.000 0.214 44 A C 1.209 178.838 177.584 0.075 0.000 1.152 44 A CA 2.552 54.648 52.037 0.097 0.000 0.728 44 A CB -0.655 18.515 19.000 0.284 0.000 0.814 44 A HN 0.636 8.655 8.150 0.009 0.137 0.464 45 Q N -1.420 118.402 119.800 0.038 0.000 2.269 45 Q HA -0.179 nan 4.340 nan 0.000 0.201 45 Q C 1.554 177.562 176.000 0.013 0.000 0.946 45 Q CA 2.513 58.331 55.803 0.026 0.000 0.877 45 Q CB 0.192 28.942 28.738 0.019 0.000 0.963 45 Q HN -0.419 7.678 8.270 0.024 0.188 0.472 46 D N -0.451 119.950 120.400 0.001 0.000 2.097 46 D HA -0.212 nan 4.640 nan 0.000 0.195 46 D C 1.894 178.192 176.300 -0.004 0.000 0.989 46 D CA 3.003 56.998 54.000 -0.009 0.000 0.827 46 D CB 0.605 41.390 40.800 -0.025 0.000 0.966 46 D HN -0.277 8.011 8.370 -0.004 0.079 0.456 47 A N 0.042 122.862 122.820 0.000 0.000 1.986 47 A HA -0.289 nan 4.320 nan 0.000 0.220 47 A C 2.019 179.616 177.584 0.022 0.000 1.171 47 A CA 3.026 55.072 52.037 0.015 0.000 0.640 47 A CB -0.779 18.258 19.000 0.061 0.000 0.811 47 A HN 0.260 8.288 8.150 -0.011 0.115 0.451 48 I N -3.287 117.297 120.570 0.024 0.000 2.248 48 I HA -0.524 nan 4.170 nan 0.000 0.248 48 I C 0.375 176.497 176.117 0.008 0.000 1.107 48 I CA 3.576 64.884 61.300 0.014 0.000 1.373 48 I CB -0.041 37.969 38.000 0.016 0.000 1.055 48 I HN -0.652 7.556 8.210 0.030 0.019 0.418 49 D N -3.246 117.158 120.400 0.008 0.000 2.623 49 D HA 0.109 nan 4.640 nan 0.000 0.252 49 D C -0.643 175.660 176.300 0.005 0.000 1.294 49 D CA 0.468 54.472 54.000 0.007 0.000 0.824 49 D CB 0.193 40.998 40.800 0.007 0.000 1.070 49 D HN -0.070 8.159 8.370 0.007 0.145 0.487 50 A N -1.737 121.085 122.820 0.004 0.000 2.013 50 A HA 0.049 nan 4.320 nan 0.000 0.204 50 A C -0.313 177.275 177.584 0.007 0.000 1.262 50 A CA 1.074 53.112 52.037 0.001 0.000 0.800 50 A CB 1.715 20.710 19.000 -0.009 0.000 0.909 50 A HN 0.045 7.989 8.150 0.006 0.209 0.472 51 C N 1.468 120.772 119.300 0.008 0.000 2.176 51 C HA 0.501 nan 4.460 nan 0.000 0.329 51 C C -1.839 173.156 174.990 0.008 0.000 1.113 51 C CA -2.240 56.784 59.018 0.009 0.000 1.562 51 C CB -0.748 26.990 27.740 -0.004 0.000 2.040 51 C HN 0.313 8.438 8.230 0.007 0.109 0.460 52 P HA 0.104 nan 4.420 nan 0.000 0.253 52 P C -1.419 175.899 177.300 0.030 0.000 1.459 52 P CA 0.933 64.046 63.100 0.021 0.000 0.908 52 P CB -0.842 30.871 31.700 0.021 0.000 1.470 53 V N -7.002 112.935 119.914 0.039 0.000 3.085 53 V HA 0.271 nan 4.120 nan 0.000 0.345 53 V C -0.226 175.882 176.094 0.024 0.000 1.397 53 V CA -1.558 60.781 62.300 0.065 0.000 1.165 53 V CB -0.387 31.535 31.823 0.163 0.000 1.153 53 V HN -0.433 7.631 8.190 0.024 0.140 0.495 54 E N -3.144 117.053 120.200 -0.006 0.000 2.416 54 E HA -0.463 nan 4.350 nan 0.000 0.249 54 E C 0.160 176.714 176.600 -0.076 0.000 1.124 54 E CA 0.435 56.822 56.400 -0.021 0.000 0.732 54 E CB -2.836 26.862 29.700 -0.003 0.000 1.286 54 E HN -0.078 8.185 8.360 0.003 0.099 0.394 55 A N -2.002 120.735 122.820 -0.138 0.000 1.929 55 A HA -0.144 nan 4.320 nan 0.000 0.216 55 A C -0.876 176.573 177.584 -0.224 0.000 1.176 55 A CA 3.355 55.184 52.037 -0.346 0.000 0.628 55 A CB 0.745 19.501 19.000 -0.406 0.000 0.816 55 A HN -0.236 7.859 8.150 -0.091 0.000 0.444 56 I N -3.875 116.640 120.570 -0.091 0.000 2.412 56 I HA 0.340 nan 4.170 nan 0.000 0.296 56 I C -1.304 174.809 176.117 -0.006 0.000 0.987 56 I CA -0.878 60.400 61.300 -0.037 0.000 1.180 56 I CB 1.717 39.749 38.000 0.053 0.000 1.340 56 I HN -0.249 7.896 8.210 -0.058 0.030 0.455 57 S N 5.165 120.855 115.700 -0.017 0.000 2.671 57 S HA 0.403 nan 4.470 nan 0.000 0.299 57 S C -1.642 172.962 174.600 0.006 0.000 1.116 57 S CA -1.868 56.328 58.200 -0.005 0.000 0.912 57 S CB 3.311 66.499 63.200 -0.020 0.000 1.130 57 S HN 0.900 9.064 8.310 -0.043 0.121 0.501 58 K N 0.447 120.855 120.400 0.013 0.000 2.303 58 K HA 0.593 nan 4.320 nan 0.000 0.233 58 K C -1.330 175.272 176.600 0.003 0.000 1.046 58 K CA -1.287 55.007 56.287 0.013 0.000 0.895 58 K CB 2.672 35.187 32.500 0.024 0.000 1.220 58 K HN 0.262 8.517 8.250 0.009 0.000 0.470 59 E N 0.000 120.201 120.200 0.002 0.000 0.000 59 E HA 0.000 nan 4.350 nan 0.000 0.000 59 E CA 0.000 56.399 56.400 -0.001 0.000 0.000 59 E CB 0.000 29.696 29.700 -0.007 0.000 0.000 59 E HN 0.000 8.363 8.360 0.004 0.000 0.000