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 1gto_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTKQEKTALN MARFIRSQTL TLLEKLNELG ADEQADICES LHDHADELYR DATA SEQUENCE SCLARFGDDG EN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.868 174.900 -0.053 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 2 T N 0.570 115.103 114.554 -0.034 0.000 2.881 2 T HA -0.053 4.296 4.350 -0.002 0.000 0.270 2 T C 2.173 176.836 174.700 -0.061 0.000 1.068 2 T CA 1.482 63.560 62.100 -0.037 0.000 1.131 2 T CB -0.090 68.773 68.868 -0.009 0.000 0.871 2 T HN 0.355 nan 8.240 nan 0.000 0.479 3 K N 1.356 121.723 120.400 -0.055 0.000 2.057 3 K HA -0.059 4.260 4.320 -0.002 0.000 0.206 3 K C 2.231 178.778 176.600 -0.089 0.000 1.050 3 K CA 1.355 57.608 56.287 -0.058 0.000 0.935 3 K CB -0.143 32.331 32.500 -0.044 0.000 0.715 3 K HN 0.436 nan 8.250 nan 0.000 0.439 4 Q N -0.004 119.731 119.800 -0.108 0.000 2.172 4 Q HA -0.099 4.240 4.340 -0.002 0.000 0.200 4 Q C 1.917 177.756 176.000 -0.268 0.000 0.964 4 Q CA 1.123 56.837 55.803 -0.148 0.000 0.855 4 Q CB 0.112 28.776 28.738 -0.123 0.000 0.918 4 Q HN 0.393 nan 8.270 nan 0.000 0.444 5 E N 0.469 120.469 120.200 -0.333 0.000 2.047 5 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 5 E C 1.919 178.239 176.600 -0.466 0.000 0.987 5 E CA 0.722 56.722 56.400 -0.665 0.000 0.799 5 E CB 0.167 29.622 29.700 -0.408 0.000 0.752 5 E HN 0.086 nan 8.360 nan 0.000 0.449 6 K N 0.262 120.546 120.400 -0.193 0.000 2.097 6 K HA -0.052 4.267 4.320 -0.002 0.000 0.205 6 K C 2.214 178.770 176.600 -0.073 0.000 1.050 6 K CA 1.088 57.329 56.287 -0.077 0.000 0.938 6 K CB -0.597 31.883 32.500 -0.033 0.000 0.718 6 K HN 0.112 nan 8.250 nan 0.000 0.442 7 T N 1.436 115.925 114.554 -0.109 0.000 2.746 7 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 7 T C 1.967 176.624 174.700 -0.072 0.000 1.039 7 T CA 1.526 63.576 62.100 -0.083 0.000 1.142 7 T CB -0.170 68.644 68.868 -0.090 0.000 0.866 7 T HN 0.326 nan 8.240 nan 0.000 0.444 8 A N 1.095 123.828 122.820 -0.145 0.000 1.930 8 A HA 0.060 4.379 4.320 -0.002 0.000 0.217 8 A C 2.212 179.823 177.584 0.045 0.000 1.175 8 A CA 1.029 53.009 52.037 -0.094 0.000 0.627 8 A CB -0.675 18.176 19.000 -0.248 0.000 0.815 8 A HN 0.403 nan 8.150 nan 0.000 0.443 9 L N 0.727 121.984 121.223 0.058 0.000 2.056 9 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 9 L C 1.793 178.802 176.870 0.232 0.000 1.078 9 L CA 2.237 57.214 54.840 0.229 0.000 0.749 9 L CB -0.955 41.244 42.059 0.233 0.000 0.901 9 L HN 0.473 nan 8.230 nan 0.000 0.433 10 N N -1.178 117.603 118.700 0.135 0.000 2.166 10 N HA -0.184 4.555 4.740 -0.002 0.000 0.186 10 N C 1.860 177.455 175.510 0.142 0.000 1.019 10 N CA 1.432 54.553 53.050 0.119 0.000 0.856 10 N CB -0.173 38.336 38.487 0.037 0.000 0.993 10 N HN 0.393 nan 8.380 nan 0.000 0.426 11 M N 0.694 120.366 119.600 0.120 0.000 2.117 11 M HA -0.104 4.375 4.480 -0.002 0.000 0.262 11 M C 2.408 178.835 176.300 0.213 0.000 1.065 11 M CA 1.054 56.449 55.300 0.158 0.000 1.114 11 M CB -0.226 32.434 32.600 0.100 0.000 1.361 11 M HN 0.223 nan 8.290 nan 0.000 0.408 12 A N 0.163 123.112 122.820 0.215 0.000 1.902 12 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 12 A C 2.136 179.848 177.584 0.214 0.000 1.181 12 A CA 1.835 54.017 52.037 0.243 0.000 0.623 12 A CB -0.736 18.460 19.000 0.327 0.000 0.818 12 A HN 0.467 nan 8.150 nan 0.000 0.443 13 R N -1.854 118.770 120.500 0.208 0.000 2.081 13 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 13 R C 1.965 178.275 176.300 0.016 0.000 1.131 13 R CA 1.783 57.828 56.100 -0.092 0.000 0.960 13 R CB -0.435 29.835 30.300 -0.050 0.000 0.856 13 R HN 0.479 nan 8.270 nan 0.000 0.436 14 F N 1.278 121.213 119.950 -0.025 0.000 2.102 14 F HA -0.129 4.398 4.527 -0.001 0.000 0.298 14 F C 1.890 177.685 175.800 -0.008 0.000 1.105 14 F CA 1.440 59.429 58.000 -0.017 0.000 1.239 14 F CB -0.276 38.724 39.000 -0.000 0.000 0.991 14 F HN -0.029 nan 8.300 nan 0.000 0.474 15 I N -0.013 120.559 120.570 0.003 0.000 2.286 15 I HA -0.303 3.866 4.170 -0.002 0.000 0.248 15 I C 2.649 178.711 176.117 -0.091 0.000 1.115 15 I CA 1.494 62.740 61.300 -0.090 0.000 1.392 15 I CB -0.503 37.510 38.000 0.023 0.000 1.065 15 I HN 0.100 nan 8.210 nan 0.000 0.418 16 R N 0.694 121.167 120.500 -0.045 0.000 2.081 16 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 16 R C 2.375 178.685 176.300 0.016 0.000 1.131 16 R CA 1.913 58.010 56.100 -0.005 0.000 0.960 16 R CB -0.077 30.173 30.300 -0.082 0.000 0.856 16 R HN 0.214 nan 8.270 nan 0.000 0.436 17 S N 0.616 116.257 115.700 -0.099 0.000 2.355 17 S HA -0.114 4.355 4.470 -0.002 0.000 0.222 17 S C 1.807 176.289 174.600 -0.196 0.000 1.031 17 S CA 0.910 59.032 58.200 -0.131 0.000 0.993 17 S CB -0.160 62.956 63.200 -0.140 0.000 0.859 17 S HN 0.372 nan 8.310 nan 0.000 0.453 18 Q N 0.869 120.469 119.800 -0.333 0.000 2.124 18 Q HA -0.114 4.226 4.340 -0.002 0.000 0.202 18 Q C 2.629 178.526 176.000 -0.172 0.000 0.977 18 Q CA 1.874 57.481 55.803 -0.327 0.000 0.850 18 Q CB -1.099 27.351 28.738 -0.479 0.000 0.901 18 Q HN 0.816 nan 8.270 nan 0.000 0.429 19 T N -0.837 113.657 114.554 -0.099 0.000 2.867 19 T HA -0.113 4.236 4.350 -0.002 0.000 0.268 19 T C 1.898 176.540 174.700 -0.098 0.000 1.057 19 T CA 0.903 62.985 62.100 -0.030 0.000 1.136 19 T CB -0.305 68.618 68.868 0.091 0.000 0.874 19 T HN 0.102 nan 8.240 nan 0.000 0.466 20 L N 1.842 122.960 121.223 -0.175 0.000 2.027 20 L HA 0.041 4.380 4.340 -0.002 0.000 0.206 20 L C 2.581 179.329 176.870 -0.203 0.000 1.074 20 L CA 1.981 56.610 54.840 -0.351 0.000 0.745 20 L CB -1.308 40.550 42.059 -0.336 0.000 0.898 20 L HN 0.252 nan 8.230 nan 0.000 0.433 21 T N -0.122 114.342 114.554 -0.149 0.000 2.788 21 T HA -0.164 4.186 4.350 -0.002 0.000 0.268 21 T C 1.785 176.430 174.700 -0.092 0.000 1.044 21 T CA 1.573 63.607 62.100 -0.110 0.000 1.139 21 T CB -0.379 68.427 68.868 -0.103 0.000 0.867 21 T HN 0.267 nan 8.240 nan 0.000 0.454 22 L N 1.142 122.310 121.223 -0.092 0.000 2.093 22 L HA 0.098 4.437 4.340 -0.002 0.000 0.208 22 L C 2.101 178.934 176.870 -0.062 0.000 1.085 22 L CA 1.333 56.133 54.840 -0.067 0.000 0.755 22 L CB -0.917 41.107 42.059 -0.058 0.000 0.904 22 L HN 0.152 nan 8.230 nan 0.000 0.435 23 L N -0.176 120.998 121.223 -0.082 0.000 2.042 23 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 23 L C 2.364 179.194 176.870 -0.067 0.000 1.076 23 L CA 1.834 56.629 54.840 -0.075 0.000 0.749 23 L CB -0.766 41.224 42.059 -0.116 0.000 0.893 23 L HN 0.427 nan 8.230 nan 0.000 0.432 24 E N -0.555 119.598 120.200 -0.079 0.000 2.051 24 E HA -0.247 4.103 4.350 -0.002 0.000 0.192 24 E C 2.136 178.709 176.600 -0.044 0.000 0.991 24 E CA 1.530 57.893 56.400 -0.062 0.000 0.799 24 E CB -0.180 29.481 29.700 -0.065 0.000 0.748 24 E HN 0.501 nan 8.360 nan 0.000 0.449 25 K N 0.576 120.950 120.400 -0.043 0.000 2.097 25 K HA -0.104 4.215 4.320 -0.002 0.000 0.206 25 K C 2.214 178.798 176.600 -0.026 0.000 1.049 25 K CA 0.885 57.153 56.287 -0.032 0.000 0.933 25 K CB -0.106 32.374 32.500 -0.032 0.000 0.717 25 K HN 0.132 nan 8.250 nan 0.000 0.442 26 L N 1.085 122.292 121.223 -0.028 0.000 2.141 26 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 26 L C 1.938 178.797 176.870 -0.019 0.000 1.094 26 L CA 0.780 55.607 54.840 -0.021 0.000 0.763 26 L CB -0.418 41.629 42.059 -0.020 0.000 0.908 26 L HN 0.211 nan 8.230 nan 0.000 0.437 27 N N 0.222 118.909 118.700 -0.023 0.000 2.216 27 N HA -0.150 4.589 4.740 -0.002 0.000 0.183 27 N C 1.710 177.210 175.510 -0.017 0.000 1.017 27 N CA 1.089 54.127 53.050 -0.020 0.000 0.861 27 N CB -0.031 38.442 38.487 -0.024 0.000 0.986 27 N HN 0.415 nan 8.380 nan 0.000 0.428 28 E N 0.515 120.704 120.200 -0.019 0.000 2.150 28 E HA -0.035 4.314 4.350 -0.002 0.000 0.193 28 E C 1.620 178.212 176.600 -0.013 0.000 0.985 28 E CA 0.499 56.889 56.400 -0.016 0.000 0.814 28 E CB -0.015 29.674 29.700 -0.018 0.000 0.752 28 E HN 0.284 nan 8.360 nan 0.000 0.466 29 L N -0.413 120.802 121.223 -0.013 0.000 2.554 29 L HA 0.086 4.425 4.340 -0.002 0.000 0.226 29 L C 1.360 178.225 176.870 -0.009 0.000 1.137 29 L CA 0.357 55.191 54.840 -0.010 0.000 0.863 29 L CB -0.044 42.009 42.059 -0.011 0.000 0.985 29 L HN 0.302 nan 8.230 nan 0.000 0.451 30 G N 0.366 109.160 108.800 -0.009 0.000 2.179 30 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.257 30 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.257 30 G C 0.454 175.350 174.900 -0.006 0.000 1.010 30 G CA 0.188 45.284 45.100 -0.007 0.000 0.736 30 G HN 0.484 nan 8.290 nan 0.000 0.513 31 A N 0.696 123.512 122.820 -0.007 0.000 2.981 31 A HA 0.519 4.838 4.320 -0.002 0.000 0.280 31 A C 1.445 179.027 177.584 -0.004 0.000 1.743 31 A CA 0.884 52.918 52.037 -0.006 0.000 1.430 31 A CB -0.464 18.532 19.000 -0.007 0.000 1.085 31 A HN 0.767 nan 8.150 nan 0.000 0.597 32 D N 1.550 121.948 120.400 -0.003 0.000 2.564 32 D HA -0.350 4.289 4.640 -0.002 0.000 0.209 32 D C 1.238 177.538 176.300 0.000 0.000 1.075 32 D CA 2.285 56.284 54.000 -0.002 0.000 0.922 32 D CB -0.499 40.301 40.800 -0.001 0.000 1.186 32 D HN 0.648 nan 8.370 nan 0.000 0.487 33 E N -0.058 120.143 120.200 0.001 0.000 2.130 33 E HA -0.259 4.090 4.350 -0.002 0.000 0.196 33 E C 2.303 178.906 176.600 0.005 0.000 0.998 33 E CA 1.415 57.817 56.400 0.004 0.000 0.806 33 E CB -0.179 29.523 29.700 0.004 0.000 0.738 33 E HN 0.334 nan 8.360 nan 0.000 0.459 34 Q N 0.477 120.278 119.800 0.002 0.000 2.050 34 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 34 Q C 2.145 178.146 176.000 0.002 0.000 0.980 34 Q CA 1.779 57.583 55.803 0.002 0.000 0.840 34 Q CB -0.460 28.277 28.738 -0.002 0.000 0.898 34 Q HN 0.339 nan 8.270 nan 0.000 0.424 35 A N 0.921 123.740 122.820 -0.001 0.000 1.933 35 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 35 A C 1.639 179.226 177.584 0.006 0.000 1.175 35 A CA 1.788 53.824 52.037 -0.002 0.000 0.628 35 A CB -0.584 18.411 19.000 -0.007 0.000 0.814 35 A HN 0.276 nan 8.150 nan 0.000 0.444 36 D N 0.101 120.506 120.400 0.008 0.000 2.117 36 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 36 D C 1.862 178.175 176.300 0.022 0.000 0.987 36 D CA 1.278 55.286 54.000 0.014 0.000 0.829 36 D CB -0.317 40.489 40.800 0.011 0.000 0.961 36 D HN 0.545 nan 8.370 nan 0.000 0.460 37 I N 0.243 120.825 120.570 0.021 0.000 2.315 37 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 37 I C 2.663 178.803 176.117 0.037 0.000 1.117 37 I CA 0.450 61.767 61.300 0.028 0.000 1.404 37 I CB -0.114 37.899 38.000 0.022 0.000 1.071 37 I HN 0.093 nan 8.210 nan 0.000 0.419 38 C N 0.883 120.200 119.300 0.028 0.000 2.450 38 C HA -0.115 4.344 4.460 -0.002 0.000 0.279 38 C C 2.762 177.788 174.990 0.060 0.000 1.335 38 C CA 0.987 60.024 59.018 0.032 0.000 1.749 38 C CB -0.861 26.883 27.740 0.007 0.000 1.963 38 C HN 0.513 nan 8.230 nan 0.000 0.501 39 E N -0.158 120.074 120.200 0.052 0.000 2.072 39 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 39 E C 2.276 178.942 176.600 0.110 0.000 0.985 39 E CA 1.320 57.766 56.400 0.077 0.000 0.801 39 E CB -0.221 29.506 29.700 0.045 0.000 0.750 39 E HN 0.618 nan 8.360 nan 0.000 0.452 40 S N -0.041 115.706 115.700 0.078 0.000 2.402 40 S HA -0.123 4.346 4.470 -0.002 0.000 0.229 40 S C 1.918 176.585 174.600 0.113 0.000 1.021 40 S CA 0.762 59.007 58.200 0.075 0.000 0.974 40 S CB -0.202 63.030 63.200 0.054 0.000 0.800 40 S HN 0.325 nan 8.310 nan 0.000 0.484 41 L N 1.313 122.605 121.223 0.116 0.000 2.093 41 L HA 0.025 4.364 4.340 -0.002 0.000 0.208 41 L C 2.148 179.093 176.870 0.124 0.000 1.085 41 L CA 2.432 57.343 54.840 0.118 0.000 0.755 41 L CB -0.972 41.127 42.059 0.067 0.000 0.904 41 L HN 0.522 nan 8.230 nan 0.000 0.435 42 H N -0.642 118.450 119.070 0.037 0.000 2.357 42 H HA -0.129 4.426 4.556 -0.002 0.000 0.301 42 H C 1.741 177.100 175.328 0.051 0.000 1.082 42 H CA 2.076 58.138 56.048 0.023 0.000 1.342 42 H CB -0.115 29.648 29.762 0.001 0.000 1.389 42 H HN 0.382 nan 8.280 nan 0.000 0.511 43 D N -0.794 119.570 120.400 -0.059 0.000 2.117 43 D HA -0.173 4.467 4.640 -0.002 0.000 0.197 43 D C 2.070 178.356 176.300 -0.022 0.000 0.987 43 D CA 1.528 55.472 54.000 -0.093 0.000 0.829 43 D CB -0.621 40.177 40.800 -0.004 0.000 0.961 43 D HN 0.636 nan 8.370 nan 0.000 0.460 44 H N 0.070 119.103 119.070 -0.062 0.000 2.353 44 H HA -0.035 4.521 4.556 -0.000 0.000 0.300 44 H C 1.945 177.251 175.328 -0.036 0.000 1.090 44 H CA 1.222 57.250 56.048 -0.034 0.000 1.327 44 H CB 0.256 30.012 29.762 -0.009 0.000 1.383 44 H HN 0.106 nan 8.280 nan 0.000 0.508 45 A N 0.097 122.954 122.820 0.062 0.000 2.015 45 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 45 A C 1.979 179.572 177.584 0.016 0.000 1.163 45 A CA 1.766 53.807 52.037 0.006 0.000 0.646 45 A CB -0.337 18.654 19.000 -0.014 0.000 0.806 45 A HN 0.596 nan 8.150 nan 0.000 0.448 46 D N -0.594 119.762 120.400 -0.074 0.000 2.149 46 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 46 D C 1.931 178.270 176.300 0.064 0.000 0.972 46 D CA 1.327 55.307 54.000 -0.034 0.000 0.835 46 D CB -0.135 40.561 40.800 -0.174 0.000 0.966 46 D HN 0.592 nan 8.370 nan 0.000 0.476 47 E N -0.490 119.739 120.200 0.049 0.000 2.110 47 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 47 E C 2.045 178.687 176.600 0.070 0.000 0.988 47 E CA 0.641 57.073 56.400 0.054 0.000 0.804 47 E CB -0.108 29.628 29.700 0.060 0.000 0.745 47 E HN 0.314 nan 8.360 nan 0.000 0.458 48 L N 0.344 121.630 121.223 0.106 0.000 2.109 48 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 48 L C 2.236 179.168 176.870 0.103 0.000 1.086 48 L CA 1.573 56.469 54.840 0.094 0.000 0.760 48 L CB -0.745 41.368 42.059 0.090 0.000 0.910 48 L HN 0.220 nan 8.230 nan 0.000 0.437 49 Y N 0.523 120.836 120.300 0.022 0.000 2.145 49 Y HA -0.207 4.342 4.550 -0.002 0.000 0.286 49 Y C 2.624 178.534 175.900 0.017 0.000 1.145 49 Y CA 1.777 59.896 58.100 0.031 0.000 1.148 49 Y CB -0.219 38.255 38.460 0.025 0.000 0.981 49 Y HN 0.128 nan 8.280 nan 0.000 0.507 50 R N -0.782 119.664 120.500 -0.091 0.000 2.120 50 R HA -0.159 4.180 4.340 -0.002 0.000 0.234 50 R C 2.683 178.864 176.300 -0.197 0.000 1.123 50 R CA 1.339 57.334 56.100 -0.175 0.000 0.975 50 R CB -0.522 29.750 30.300 -0.045 0.000 0.866 50 R HN 0.303 nan 8.270 nan 0.000 0.446 51 S N -0.036 115.582 115.700 -0.136 0.000 2.357 51 S HA -0.121 4.348 4.470 -0.002 0.000 0.221 51 S C 2.012 176.467 174.600 -0.241 0.000 1.031 51 S CA 1.002 59.114 58.200 -0.147 0.000 0.982 51 S CB -0.132 63.021 63.200 -0.078 0.000 0.853 51 S HN 0.473 nan 8.310 nan 0.000 0.458 52 C N 1.292 120.472 119.300 -0.200 0.000 2.446 52 C HA 0.195 4.655 4.460 -0.002 0.000 0.279 52 C C 2.470 177.307 174.990 -0.255 0.000 1.366 52 C CA 0.136 59.035 59.018 -0.197 0.000 1.763 52 C CB -1.450 26.379 27.740 0.148 0.000 1.929 52 C HN 0.593 nan 8.230 nan 0.000 0.509 53 L N 1.026 122.024 121.223 -0.375 0.000 2.044 53 L HA -0.093 4.246 4.340 -0.002 0.000 0.205 53 L C 2.776 179.504 176.870 -0.238 0.000 1.075 53 L CA 1.793 56.414 54.840 -0.366 0.000 0.747 53 L CB -0.687 41.013 42.059 -0.599 0.000 0.903 53 L HN 0.327 nan 8.230 nan 0.000 0.435 54 A N -0.234 122.436 122.820 -0.249 0.000 1.933 54 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 54 A C 2.389 179.840 177.584 -0.221 0.000 1.175 54 A CA 1.807 53.728 52.037 -0.193 0.000 0.628 54 A CB -0.490 18.408 19.000 -0.169 0.000 0.814 54 A HN 0.432 nan 8.150 nan 0.000 0.444 55 R N -2.078 118.195 120.500 -0.379 0.000 2.090 55 R HA 0.047 4.386 4.340 -0.002 0.000 0.219 55 R C 0.867 176.929 176.300 -0.397 0.000 1.100 55 R CA 1.125 56.925 56.100 -0.500 0.000 0.991 55 R CB -0.071 29.712 30.300 -0.860 0.000 0.893 55 R HN 0.475 nan 8.270 nan 0.000 0.443 56 F N -0.174 119.749 119.950 -0.045 0.000 2.695 56 F HA 0.375 4.901 4.527 -0.001 0.000 0.303 56 F C 1.091 176.874 175.800 -0.029 0.000 1.091 56 F CA -0.358 57.624 58.000 -0.030 0.000 1.300 56 F CB -0.102 38.886 39.000 -0.021 0.000 1.071 56 F HN -0.055 nan 8.300 nan 0.000 0.578 57 G N 0.641 109.481 108.800 0.066 0.000 2.467 57 G HA2 0.351 4.310 3.960 -0.002 0.000 0.257 57 G HA3 0.351 4.310 3.960 -0.002 0.000 0.257 57 G C -0.236 174.685 174.900 0.034 0.000 1.227 57 G CA -0.458 44.665 45.100 0.039 0.000 0.835 57 G HN 0.283 nan 8.290 nan 0.000 0.556 58 D N 0.654 121.076 120.400 0.037 0.000 2.158 58 D HA 0.099 4.738 4.640 -0.002 0.000 0.275 58 D C 1.086 177.395 176.300 0.015 0.000 1.170 58 D CA 0.053 54.070 54.000 0.028 0.000 1.007 58 D CB 0.382 41.200 40.800 0.030 0.000 1.144 58 D HN 0.317 nan 8.370 nan 0.000 0.509 59 D N -1.544 118.864 120.400 0.013 0.000 2.085 59 D HA -0.009 4.630 4.640 -0.002 0.000 0.199 59 D C 2.296 178.600 176.300 0.007 0.000 0.981 59 D CA 1.635 55.640 54.000 0.008 0.000 0.834 59 D CB -0.643 40.162 40.800 0.008 0.000 0.992 59 D HN 0.425 nan 8.370 nan 0.000 0.457 60 G N -0.507 108.300 108.800 0.012 0.000 2.484 60 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.218 60 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.218 60 G C 1.047 175.956 174.900 0.015 0.000 1.130 60 G CA 0.297 45.405 45.100 0.013 0.000 0.784 60 G HN 0.283 nan 8.290 nan 0.000 0.543 61 E N -0.192 120.017 120.200 0.016 0.000 3.884 61 E HA 0.330 4.679 4.350 -0.002 0.000 0.434 61 E C 0.692 177.288 176.600 -0.007 0.000 0.672 61 E CA -0.088 56.321 56.400 0.015 0.000 2.669 61 E CB 0.335 30.050 29.700 0.026 0.000 2.107 61 E HN 0.381 nan 8.360 nan 0.000 0.613 62 N N 0.000 118.683 118.700 -0.028 0.000 0.000 62 N HA 0.000 4.739 4.740 -0.002 0.000 0.000 62 N CA 0.000 53.013 53.050 -0.062 0.000 0.000 62 N CB 0.000 38.453 38.487 -0.056 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000