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 2occ_1_W DATA FIRST_RESID 1 DATA SEQUENCE FENRVAEKQK LFQEDNGLPV HLKGGATDNI LYRVTMTLCL GGTLYSLYCL DATA SEQUENCE GWASFPHK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.804 175.800 0.006 0.000 0.967 1 F CA 0.000 58.003 58.000 0.006 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 E N 0.190 120.535 120.200 0.243 0.000 2.266 2 E HA 0.362 4.712 4.350 0.000 0.000 0.268 2 E C -1.170 175.499 176.600 0.114 0.000 0.879 2 E CA -0.937 55.537 56.400 0.123 0.000 0.762 2 E CB 1.616 31.358 29.700 0.069 0.000 1.199 2 E HN 0.322 nan 8.360 nan 0.000 0.422 3 N N 2.695 121.440 118.700 0.075 0.000 2.399 3 N HA 0.013 4.753 4.740 0.000 0.000 0.259 3 N C -0.275 175.268 175.510 0.054 0.000 1.160 3 N CA -0.144 52.942 53.050 0.060 0.000 0.946 3 N CB 0.450 38.962 38.487 0.041 0.000 1.156 3 N HN 0.477 nan 8.380 nan 0.000 0.489 4 R N 3.032 123.569 120.500 0.061 0.000 2.613 4 R HA 0.071 4.411 4.340 0.000 0.000 0.361 4 R C 0.901 177.235 176.300 0.057 0.000 1.072 4 R CA -0.123 56.010 56.100 0.055 0.000 1.089 4 R CB -1.185 29.148 30.300 0.056 0.000 1.343 4 R HN 0.295 nan 8.270 nan 0.000 0.571 5 V N -0.982 118.963 119.914 0.051 0.000 2.667 5 V HA 0.043 4.163 4.120 0.000 0.000 0.252 5 V C 2.141 178.269 176.094 0.057 0.000 1.065 5 V CA 1.589 63.921 62.300 0.053 0.000 1.083 5 V CB -0.247 31.599 31.823 0.037 0.000 0.692 5 V HN 0.276 nan 8.190 nan 0.000 0.468 6 A N 0.271 123.118 122.820 0.045 0.000 1.933 6 A HA -0.201 4.119 4.320 0.000 0.000 0.218 6 A C 2.116 179.728 177.584 0.046 0.000 1.175 6 A CA 1.973 54.035 52.037 0.041 0.000 0.628 6 A CB -0.609 18.409 19.000 0.030 0.000 0.814 6 A HN 0.699 nan 8.150 nan 0.000 0.444 7 E N -0.541 119.686 120.200 0.045 0.000 2.072 7 E HA -0.200 4.150 4.350 0.000 0.000 0.191 7 E C 2.088 178.724 176.600 0.059 0.000 0.985 7 E CA 1.372 57.796 56.400 0.039 0.000 0.801 7 E CB -0.106 29.614 29.700 0.034 0.000 0.750 7 E HN 0.410 nan 8.360 nan 0.000 0.452 8 K N 0.988 121.450 120.400 0.104 0.000 2.063 8 K HA -0.162 4.158 4.320 0.000 0.000 0.208 8 K C 2.084 178.843 176.600 0.265 0.000 1.048 8 K CA 1.310 57.722 56.287 0.210 0.000 0.928 8 K CB -0.121 32.505 32.500 0.210 0.000 0.713 8 K HN 0.103 nan 8.250 nan 0.000 0.442 9 Q N -0.010 119.886 119.800 0.161 0.000 2.096 9 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 9 Q C 1.942 178.009 176.000 0.111 0.000 0.982 9 Q CA 1.519 57.404 55.803 0.137 0.000 0.850 9 Q CB -0.153 28.631 28.738 0.077 0.000 0.901 9 Q HN 0.025 nan 8.270 nan 0.000 0.422 10 K N 1.200 121.638 120.400 0.064 0.000 2.001 10 K HA -0.154 4.166 4.320 0.000 0.000 0.208 10 K C 1.830 178.415 176.600 -0.026 0.000 1.048 10 K CA 0.983 57.281 56.287 0.019 0.000 0.932 10 K CB -0.704 31.799 32.500 0.005 0.000 0.715 10 K HN 0.152 nan 8.250 nan 0.000 0.437 11 L N -0.050 121.129 121.223 -0.074 0.000 2.043 11 L HA -0.085 4.255 4.340 0.000 0.000 0.212 11 L C 1.858 178.476 176.870 -0.420 0.000 1.075 11 L CA 1.834 56.516 54.840 -0.263 0.000 0.752 11 L CB -0.507 41.329 42.059 -0.373 0.000 0.891 11 L HN 0.180 nan 8.230 nan 0.000 0.432 12 F N -0.943 119.004 119.950 -0.005 0.000 2.615 12 F HA 0.049 4.576 4.527 0.000 0.000 0.297 12 F C 2.373 178.168 175.800 -0.008 0.000 1.124 12 F CA 0.644 58.639 58.000 -0.008 0.000 1.451 12 F CB -0.295 38.703 39.000 -0.004 0.000 1.103 12 F HN 0.170 nan 8.300 nan 0.000 0.569 13 Q N -0.004 119.857 119.800 0.101 0.000 2.392 13 Q HA -0.022 4.318 4.340 0.000 0.000 0.203 13 Q C 0.392 176.402 176.000 0.017 0.000 0.917 13 Q CA -0.061 55.779 55.803 0.062 0.000 0.939 13 Q CB 0.132 28.902 28.738 0.054 0.000 1.063 13 Q HN 0.319 nan 8.270 nan 0.000 0.516 14 E N 2.046 122.235 120.200 -0.017 0.000 2.498 14 E HA -0.096 4.254 4.350 0.000 0.000 0.252 14 E C -0.657 175.927 176.600 -0.026 0.000 1.025 14 E CA -0.235 56.144 56.400 -0.035 0.000 0.938 14 E CB 0.365 30.021 29.700 -0.072 0.000 0.947 14 E HN 0.052 nan 8.360 nan 0.000 0.478 15 D N 4.244 124.634 120.400 -0.017 0.000 2.669 15 D HA -0.066 4.574 4.640 0.000 0.000 0.229 15 D C 0.271 176.558 176.300 -0.021 0.000 1.092 15 D CA 0.266 54.258 54.000 -0.013 0.000 1.175 15 D CB -0.326 40.469 40.800 -0.008 0.000 1.133 15 D HN 0.432 nan 8.370 nan 0.000 0.471 16 N N -0.713 117.970 118.700 -0.029 0.000 2.251 16 N HA 0.082 4.822 4.740 0.000 0.000 0.217 16 N C 1.305 176.796 175.510 -0.032 0.000 1.124 16 N CA -0.047 52.982 53.050 -0.035 0.000 0.843 16 N CB 0.465 38.921 38.487 -0.051 0.000 1.024 16 N HN 0.145 nan 8.380 nan 0.000 0.501 17 G N 0.038 108.824 108.800 -0.024 0.000 2.180 17 G HA2 -0.295 3.665 3.960 0.000 0.000 0.263 17 G HA3 -0.295 3.665 3.960 0.000 0.000 0.263 17 G C -0.336 174.545 174.900 -0.032 0.000 0.989 17 G CA 0.575 45.663 45.100 -0.022 0.000 0.692 17 G HN 0.401 nan 8.290 nan 0.000 0.526 18 L N 1.693 122.890 121.223 -0.044 0.000 2.334 18 L HA 0.441 4.781 4.340 0.000 0.000 0.277 18 L C -1.216 175.612 176.870 -0.070 0.000 1.075 18 L CA -2.118 52.678 54.840 -0.072 0.000 0.804 18 L CB 1.267 43.274 42.059 -0.086 0.000 1.174 18 L HN -0.015 nan 8.230 nan 0.000 0.438 19 P HA -0.013 nan 4.420 nan 0.000 0.274 19 P C 0.805 178.054 177.300 -0.086 0.000 1.231 19 P CA -0.278 62.772 63.100 -0.083 0.000 0.790 19 P CB 1.640 33.285 31.700 -0.093 0.000 0.951 20 V N 2.379 122.311 119.914 0.030 0.000 2.439 20 V HA -0.266 3.854 4.120 0.000 0.000 0.253 20 V C 2.353 178.493 176.094 0.077 0.000 1.074 20 V CA 2.479 64.828 62.300 0.080 0.000 1.076 20 V CB -1.569 30.296 31.823 0.071 0.000 0.664 20 V HN 0.734 nan 8.190 nan 0.000 0.461 21 H N -1.273 117.795 119.070 -0.004 0.000 2.563 21 H HA 0.053 4.609 4.556 0.000 0.000 0.272 21 H C 1.497 176.817 175.328 -0.013 0.000 1.005 21 H CA 1.245 57.281 56.048 -0.020 0.000 1.171 21 H CB -0.099 29.616 29.762 -0.078 0.000 1.351 21 H HN 0.520 nan 8.280 nan 0.000 0.602 22 L N -0.350 120.665 121.223 -0.346 0.000 2.993 22 L HA 0.168 4.508 4.340 0.000 0.000 0.264 22 L C 2.247 179.063 176.870 -0.090 0.000 1.154 22 L CA -0.073 54.626 54.840 -0.236 0.000 0.972 22 L CB 0.283 42.115 42.059 -0.377 0.000 1.373 22 L HN -0.009 nan 8.230 nan 0.000 0.564 23 K N 1.234 121.616 120.400 -0.031 0.000 2.360 23 K HA -0.103 4.217 4.320 0.000 0.000 0.201 23 K C 1.875 178.408 176.600 -0.112 0.000 1.046 23 K CA 1.254 57.528 56.287 -0.021 0.000 0.940 23 K CB -0.055 32.503 32.500 0.097 0.000 0.748 23 K HN 0.349 nan 8.250 nan 0.000 0.465 24 G N -0.456 108.395 108.800 0.085 0.000 2.484 24 G HA2 0.180 4.140 3.960 0.000 0.000 0.218 24 G HA3 0.180 4.140 3.960 0.000 0.000 0.218 24 G C 0.555 175.427 174.900 -0.047 0.000 1.130 24 G CA 0.545 45.675 45.100 0.050 0.000 0.784 24 G HN 0.581 nan 8.290 nan 0.000 0.543 25 G N -1.524 107.254 108.800 -0.037 0.000 2.288 25 G HA2 0.405 4.365 3.960 0.000 0.000 0.227 25 G HA3 0.405 4.365 3.960 0.000 0.000 0.227 25 G C 0.675 175.570 174.900 -0.008 0.000 1.339 25 G CA 0.295 45.373 45.100 -0.036 0.000 1.057 25 G HN 0.846 nan 8.290 nan 0.000 0.470 26 A N -0.901 121.919 122.820 0.001 0.000 2.081 26 A HA 0.354 4.674 4.320 0.000 0.000 0.214 26 A C 2.300 179.904 177.584 0.035 0.000 1.158 26 A CA 2.523 54.569 52.037 0.015 0.000 0.724 26 A CB -0.675 18.330 19.000 0.008 0.000 0.826 26 A HN 1.468 nan 8.150 nan 0.000 0.463 27 T N -0.558 114.019 114.554 0.039 0.000 2.904 27 T HA -0.090 4.260 4.350 0.000 0.000 0.267 27 T C 1.193 175.938 174.700 0.076 0.000 1.059 27 T CA 1.216 63.347 62.100 0.052 0.000 1.137 27 T CB -0.330 68.567 68.868 0.048 0.000 0.879 27 T HN 0.335 nan 8.240 nan 0.000 0.467 28 D N 1.462 121.910 120.400 0.081 0.000 2.123 28 D HA -0.107 4.533 4.640 0.000 0.000 0.196 28 D C 2.155 178.548 176.300 0.154 0.000 0.992 28 D CA 0.734 54.799 54.000 0.109 0.000 0.833 28 D CB -0.495 40.352 40.800 0.080 0.000 0.954 28 D HN 0.318 nan 8.370 nan 0.000 0.455 29 N N 0.484 119.258 118.700 0.123 0.000 2.084 29 N HA -0.123 4.617 4.740 0.000 0.000 0.190 29 N C 2.110 177.724 175.510 0.173 0.000 1.030 29 N CA 1.148 54.302 53.050 0.172 0.000 0.849 29 N CB 0.134 38.683 38.487 0.103 0.000 1.012 29 N HN 0.279 nan 8.380 nan 0.000 0.423 30 I N -0.489 120.143 120.570 0.103 0.000 2.252 30 I HA -0.162 4.008 4.170 0.000 0.000 0.245 30 I C 2.268 178.428 176.117 0.071 0.000 1.102 30 I CA 1.171 62.511 61.300 0.068 0.000 1.385 30 I CB -0.639 37.386 38.000 0.042 0.000 1.064 30 I HN 0.022 nan 8.210 nan 0.000 0.414 31 L N -0.504 120.777 121.223 0.097 0.000 2.012 31 L HA -0.248 4.092 4.340 0.000 0.000 0.210 31 L C 2.790 179.737 176.870 0.128 0.000 1.073 31 L CA 2.106 57.005 54.840 0.098 0.000 0.748 31 L CB -0.815 41.311 42.059 0.113 0.000 0.891 31 L HN 0.444 nan 8.230 nan 0.000 0.431 32 Y N 1.046 121.383 120.300 0.063 0.000 2.128 32 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 32 Y C 2.698 178.628 175.900 0.050 0.000 1.154 32 Y CA 1.598 59.742 58.100 0.074 0.000 1.149 32 Y CB -0.376 38.161 38.460 0.128 0.000 0.976 32 Y HN 0.024 nan 8.280 nan 0.000 0.505 33 R N -0.671 119.693 120.500 -0.227 0.000 2.115 33 R HA -0.097 4.243 4.340 0.000 0.000 0.230 33 R C 2.230 178.418 176.300 -0.188 0.000 1.111 33 R CA 1.377 57.290 56.100 -0.311 0.000 0.976 33 R CB -0.566 29.660 30.300 -0.124 0.000 0.870 33 R HN 0.300 nan 8.270 nan 0.000 0.445 34 V N 0.610 120.469 119.914 -0.091 0.000 2.307 34 V HA -0.222 3.898 4.120 0.000 0.000 0.245 34 V C 2.144 178.200 176.094 -0.063 0.000 1.045 34 V CA 2.149 64.416 62.300 -0.055 0.000 1.024 34 V CB -0.502 31.312 31.823 -0.015 0.000 0.651 34 V HN 0.385 nan 8.190 nan 0.000 0.449 35 T N -0.044 114.475 114.554 -0.058 0.000 2.622 35 T HA -0.221 4.129 4.350 0.000 0.000 0.266 35 T C 1.985 176.640 174.700 -0.076 0.000 1.047 35 T CA 1.666 63.743 62.100 -0.038 0.000 1.159 35 T CB -0.338 68.540 68.868 0.017 0.000 0.863 35 T HN 0.166 nan 8.240 nan 0.000 0.422 36 M N 1.278 120.772 119.600 -0.177 0.000 2.144 36 M HA -0.099 4.381 4.480 0.000 0.000 0.260 36 M C 2.465 178.698 176.300 -0.112 0.000 1.067 36 M CA 1.515 56.709 55.300 -0.176 0.000 1.095 36 M CB -1.720 30.667 32.600 -0.354 0.000 1.365 36 M HN 0.282 nan 8.290 nan 0.000 0.406 37 T N 1.185 115.670 114.554 -0.115 0.000 2.770 37 T HA -0.032 4.318 4.350 0.000 0.000 0.263 37 T C 2.034 176.710 174.700 -0.039 0.000 1.039 37 T CA 0.926 62.983 62.100 -0.071 0.000 1.142 37 T CB -0.205 68.621 68.868 -0.071 0.000 0.868 37 T HN 0.306 nan 8.240 nan 0.000 0.435 38 L N 0.494 121.697 121.223 -0.033 0.000 2.046 38 L HA -0.132 4.208 4.340 0.000 0.000 0.208 38 L C 2.885 179.757 176.870 0.003 0.000 1.077 38 L CA 0.963 55.796 54.840 -0.011 0.000 0.747 38 L CB -0.693 41.362 42.059 -0.007 0.000 0.896 38 L HN 0.402 nan 8.230 nan 0.000 0.432 39 C N -0.237 119.060 119.300 -0.005 0.000 2.432 39 C HA -0.138 4.322 4.460 0.000 0.000 0.277 39 C C 2.737 177.736 174.990 0.015 0.000 1.249 39 C CA 0.465 59.488 59.018 0.008 0.000 1.725 39 C CB -0.773 26.968 27.740 0.003 0.000 2.028 39 C HN 0.424 nan 8.230 nan 0.000 0.477 40 L N 0.784 122.008 121.223 0.002 0.000 2.027 40 L HA -0.004 4.336 4.340 0.000 0.000 0.206 40 L C 2.861 179.746 176.870 0.025 0.000 1.074 40 L CA 1.806 56.652 54.840 0.010 0.000 0.745 40 L CB -1.365 40.691 42.059 -0.005 0.000 0.898 40 L HN 0.493 nan 8.230 nan 0.000 0.433 41 G N -0.035 108.775 108.800 0.018 0.000 2.433 41 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 41 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 41 G C 1.606 176.553 174.900 0.079 0.000 1.186 41 G CA 0.748 45.865 45.100 0.029 0.000 0.779 41 G HN 0.470 nan 8.290 nan 0.000 0.543 42 G N 0.102 108.949 108.800 0.079 0.000 2.442 42 G HA2 -0.169 3.791 3.960 0.000 0.000 0.219 42 G HA3 -0.169 3.791 3.960 0.000 0.000 0.219 42 G C 1.831 176.808 174.900 0.127 0.000 1.141 42 G CA 1.767 46.945 45.100 0.130 0.000 0.763 42 G HN 0.397 nan 8.290 nan 0.000 0.554 43 T N 1.141 115.744 114.554 0.081 0.000 2.867 43 T HA 0.025 4.375 4.350 0.000 0.000 0.268 43 T C 2.400 177.152 174.700 0.086 0.000 1.057 43 T CA 0.680 62.819 62.100 0.065 0.000 1.136 43 T CB -0.113 68.781 68.868 0.044 0.000 0.874 43 T HN 0.160 nan 8.240 nan 0.000 0.466 44 L N -0.348 120.939 121.223 0.105 0.000 2.056 44 L HA -0.049 4.291 4.340 0.000 0.000 0.207 44 L C 2.411 179.407 176.870 0.210 0.000 1.078 44 L CA 1.244 56.159 54.840 0.124 0.000 0.749 44 L CB -0.565 41.548 42.059 0.091 0.000 0.901 44 L HN 0.224 nan 8.230 nan 0.000 0.433 45 Y N 0.577 120.917 120.300 0.066 0.000 2.128 45 Y HA -0.312 4.238 4.550 0.000 0.000 0.284 45 Y C 2.962 178.947 175.900 0.142 0.000 1.154 45 Y CA 1.311 59.473 58.100 0.104 0.000 1.149 45 Y CB -0.706 37.788 38.460 0.057 0.000 0.976 45 Y HN 0.150 nan 8.280 nan 0.000 0.505 46 S N -0.346 115.351 115.700 -0.005 0.000 2.365 46 S HA -0.182 4.288 4.470 0.000 0.000 0.225 46 S C 2.077 176.656 174.600 -0.035 0.000 1.039 46 S CA 1.561 59.695 58.200 -0.111 0.000 1.033 46 S CB -0.640 62.538 63.200 -0.036 0.000 0.887 46 S HN 0.355 nan 8.310 nan 0.000 0.447 47 L N 0.789 122.046 121.223 0.055 0.000 2.079 47 L HA -0.003 4.337 4.340 0.000 0.000 0.210 47 L C 2.214 179.162 176.870 0.129 0.000 1.081 47 L CA 1.878 56.769 54.840 0.084 0.000 0.752 47 L CB -1.658 40.464 42.059 0.104 0.000 0.896 47 L HN 0.581 nan 8.230 nan 0.000 0.433 48 Y N -0.537 119.796 120.300 0.055 0.000 2.114 48 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 48 Y C 2.709 178.667 175.900 0.096 0.000 1.143 48 Y CA 1.660 59.819 58.100 0.097 0.000 1.135 48 Y CB -0.853 37.693 38.460 0.142 0.000 0.980 48 Y HN 0.190 nan 8.280 nan 0.000 0.499 49 C N 0.883 120.044 119.300 -0.232 0.000 2.413 49 C HA -0.201 4.259 4.460 0.000 0.000 0.276 49 C C 2.889 177.830 174.990 -0.082 0.000 1.248 49 C CA 1.160 59.999 59.018 -0.299 0.000 1.742 49 C CB -1.656 25.884 27.740 -0.334 0.000 2.017 49 C HN 0.736 nan 8.230 nan 0.000 0.481 50 L N 1.649 122.847 121.223 -0.040 0.000 2.042 50 L HA -0.076 4.264 4.340 0.000 0.000 0.210 50 L C 2.426 179.334 176.870 0.064 0.000 1.076 50 L CA 2.647 57.497 54.840 0.015 0.000 0.749 50 L CB -1.638 40.429 42.059 0.014 0.000 0.893 50 L HN 0.422 nan 8.230 nan 0.000 0.432 51 G N -1.007 107.843 108.800 0.083 0.000 2.422 51 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 51 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 51 G C 1.286 176.350 174.900 0.274 0.000 1.146 51 G CA 0.707 45.920 45.100 0.188 0.000 0.769 51 G HN 0.634 nan 8.290 nan 0.000 0.547 52 W N 1.482 122.714 121.300 -0.113 0.000 2.380 52 W HA 0.157 4.817 4.660 0.000 0.000 0.317 52 W C 2.772 179.379 176.519 0.148 0.000 1.196 52 W CA 2.141 59.430 57.345 -0.094 0.000 1.307 52 W CB -0.263 28.912 29.460 -0.475 0.000 1.157 52 W HN 0.205 nan 8.180 nan 0.000 0.483 53 A N 0.155 123.128 122.820 0.255 0.000 2.024 53 A HA -0.222 4.098 4.320 0.000 0.000 0.220 53 A C 1.953 179.529 177.584 -0.013 0.000 1.164 53 A CA 2.337 54.438 52.037 0.108 0.000 0.643 53 A CB -1.458 17.648 19.000 0.176 0.000 0.806 53 A HN 0.403 nan 8.150 nan 0.000 0.451 54 S N -1.405 114.286 115.700 -0.014 0.000 2.507 54 S HA 0.112 4.582 4.470 0.000 0.000 0.235 54 S C 0.203 174.515 174.600 -0.480 0.000 0.988 54 S CA 0.105 58.173 58.200 -0.219 0.000 0.944 54 S CB -0.492 62.553 63.200 -0.258 0.000 0.762 54 S HN 0.273 nan 8.310 nan 0.000 0.526 55 F N 2.882 122.725 119.950 -0.179 0.000 2.450 55 F HA 0.486 5.013 4.527 0.000 0.000 0.332 55 F C -2.361 173.131 175.800 -0.513 0.000 1.093 55 F CA -2.871 54.935 58.000 -0.324 0.000 1.003 55 F CB 0.936 39.720 39.000 -0.360 0.000 1.151 55 F HN -0.145 nan 8.300 nan 0.000 0.474 56 P HA -0.016 nan 4.420 nan 0.000 0.260 56 P C -1.134 175.860 177.300 -0.510 0.000 1.207 56 P CA 0.403 63.324 63.100 -0.298 0.000 0.780 56 P CB -0.097 31.493 31.700 -0.184 0.000 0.789 57 H N 2.304 121.231 119.070 -0.239 0.000 2.638 57 H HA 0.366 4.922 4.556 0.000 0.000 0.303 57 H C 0.297 175.558 175.328 -0.112 0.000 1.034 57 H CA -0.477 55.407 56.048 -0.273 0.000 1.225 57 H CB 1.059 30.418 29.762 -0.671 0.000 1.394 57 H HN 0.198 nan 8.280 nan 0.000 0.477 58 K N 0.000 120.426 120.400 0.043 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.320 56.287 0.054 0.000 0.838 58 K CB 0.000 32.509 32.500 0.015 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543