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 2ijj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTKQEKTALN MARYIRSQTL TLLEKLNELD ADEQADICES LHDHADELYR DATA SEQUENCE SCLARFGD 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.126 45.100 0.043 0.000 0.502 2 T N -1.468 113.090 114.554 0.006 0.000 2.813 2 T HA 0.326 4.680 4.350 0.006 0.000 0.297 2 T C 1.750 176.428 174.700 -0.036 0.000 1.036 2 T CA 0.582 62.673 62.100 -0.016 0.000 1.044 2 T CB 1.597 70.450 68.868 -0.025 0.000 0.993 2 T HN 0.349 nan 8.240 nan 0.000 0.535 3 K N 0.648 121.026 120.400 -0.037 0.000 2.097 3 K HA -0.167 4.157 4.320 0.006 0.000 0.206 3 K C 2.244 178.799 176.600 -0.076 0.000 1.049 3 K CA 1.605 57.865 56.287 -0.045 0.000 0.933 3 K CB -0.365 32.114 32.500 -0.035 0.000 0.717 3 K HN 0.697 nan 8.250 nan 0.000 0.442 4 Q N 0.543 120.288 119.800 -0.092 0.000 2.050 4 Q HA -0.166 4.178 4.340 0.006 0.000 0.202 4 Q C 2.104 177.958 176.000 -0.244 0.000 0.980 4 Q CA 2.040 57.761 55.803 -0.136 0.000 0.840 4 Q CB -0.097 28.570 28.738 -0.118 0.000 0.898 4 Q HN 0.567 nan 8.270 nan 0.000 0.424 5 E N 0.672 120.707 120.200 -0.274 0.000 2.077 5 E HA -0.231 4.123 4.350 0.006 0.000 0.193 5 E C 1.907 178.321 176.600 -0.311 0.000 0.989 5 E CA 1.559 57.670 56.400 -0.481 0.000 0.800 5 E CB -0.005 29.580 29.700 -0.192 0.000 0.746 5 E HN 0.280 nan 8.360 nan 0.000 0.452 6 K N 0.459 120.785 120.400 -0.124 0.000 2.097 6 K HA -0.033 4.290 4.320 0.006 0.000 0.205 6 K C 2.001 178.570 176.600 -0.052 0.000 1.050 6 K CA 1.641 57.901 56.287 -0.044 0.000 0.938 6 K CB -0.662 31.832 32.500 -0.009 0.000 0.718 6 K HN -0.135 nan 8.250 nan 0.000 0.442 7 T N 0.894 115.396 114.554 -0.087 0.000 2.684 7 T HA -0.126 4.228 4.350 0.006 0.000 0.267 7 T C 2.068 176.725 174.700 -0.071 0.000 1.036 7 T CA 1.666 63.723 62.100 -0.072 0.000 1.148 7 T CB -0.582 68.237 68.868 -0.081 0.000 0.863 7 T HN 0.468 nan 8.240 nan 0.000 0.436 8 A N 1.241 123.967 122.820 -0.157 0.000 1.902 8 A HA -0.033 4.290 4.320 0.006 0.000 0.217 8 A C 2.255 179.856 177.584 0.028 0.000 1.181 8 A CA 1.448 53.405 52.037 -0.132 0.000 0.623 8 A CB -0.820 17.960 19.000 -0.367 0.000 0.818 8 A HN 0.419 nan 8.150 nan 0.000 0.443 9 L N 0.346 121.609 121.223 0.066 0.000 2.056 9 L HA -0.131 4.213 4.340 0.006 0.000 0.207 9 L C 1.701 178.701 176.870 0.216 0.000 1.078 9 L CA 2.264 57.248 54.840 0.240 0.000 0.749 9 L CB -0.809 41.408 42.059 0.263 0.000 0.901 9 L HN 0.321 nan 8.230 nan 0.000 0.433 10 N N -0.617 118.158 118.700 0.124 0.000 2.188 10 N HA -0.202 4.541 4.740 0.006 0.000 0.184 10 N C 1.849 177.427 175.510 0.114 0.000 1.018 10 N CA 1.781 54.893 53.050 0.103 0.000 0.858 10 N CB -0.394 38.116 38.487 0.038 0.000 0.989 10 N HN 0.471 nan 8.380 nan 0.000 0.426 11 M N 0.526 120.187 119.600 0.102 0.000 2.132 11 M HA -0.061 4.423 4.480 0.006 0.000 0.263 11 M C 1.891 178.290 176.300 0.165 0.000 1.065 11 M CA 1.325 56.707 55.300 0.136 0.000 1.122 11 M CB 0.005 32.657 32.600 0.087 0.000 1.365 11 M HN 0.165 nan 8.290 nan 0.000 0.411 12 A N 0.331 123.253 122.820 0.170 0.000 1.902 12 A HA -0.226 4.098 4.320 0.006 0.000 0.217 12 A C 2.177 179.839 177.584 0.129 0.000 1.181 12 A CA 1.953 54.101 52.037 0.185 0.000 0.623 12 A CB -0.811 18.354 19.000 0.274 0.000 0.818 12 A HN 0.598 nan 8.150 nan 0.000 0.443 13 R N -2.157 118.400 120.500 0.095 0.000 2.081 13 R HA -0.187 4.157 4.340 0.006 0.000 0.235 13 R C 2.071 178.321 176.300 -0.084 0.000 1.131 13 R CA 1.839 57.789 56.100 -0.250 0.000 0.960 13 R CB -0.465 29.705 30.300 -0.217 0.000 0.856 13 R HN 0.612 nan 8.270 nan 0.000 0.436 14 Y N 1.235 121.489 120.300 -0.078 0.000 2.145 14 Y HA -0.195 4.358 4.550 0.004 0.000 0.286 14 Y C 1.926 177.804 175.900 -0.037 0.000 1.145 14 Y CA 1.694 59.764 58.100 -0.049 0.000 1.148 14 Y CB -0.383 38.063 38.460 -0.023 0.000 0.981 14 Y HN 0.010 nan 8.280 nan 0.000 0.507 15 I N 0.117 120.630 120.570 -0.094 0.000 2.208 15 I HA -0.353 3.820 4.170 0.006 0.000 0.245 15 I C 2.806 178.836 176.117 -0.145 0.000 1.097 15 I CA 1.727 62.930 61.300 -0.162 0.000 1.363 15 I CB -0.501 37.469 38.000 -0.050 0.000 1.051 15 I HN 0.177 nan 8.210 nan 0.000 0.413 16 R N 1.141 121.573 120.500 -0.114 0.000 2.081 16 R HA -0.195 4.149 4.340 0.006 0.000 0.235 16 R C 2.462 178.742 176.300 -0.033 0.000 1.131 16 R CA 2.200 58.237 56.100 -0.104 0.000 0.960 16 R CB -0.323 29.870 30.300 -0.179 0.000 0.856 16 R HN 0.489 nan 8.270 nan 0.000 0.436 17 S N 0.161 115.799 115.700 -0.103 0.000 2.402 17 S HA -0.151 4.323 4.470 0.006 0.000 0.229 17 S C 1.945 176.468 174.600 -0.128 0.000 1.021 17 S CA 0.866 59.018 58.200 -0.079 0.000 0.974 17 S CB -0.204 62.958 63.200 -0.064 0.000 0.800 17 S HN 0.456 nan 8.310 nan 0.000 0.484 18 Q N 1.121 120.763 119.800 -0.263 0.000 2.050 18 Q HA -0.104 4.240 4.340 0.006 0.000 0.202 18 Q C 2.672 178.600 176.000 -0.119 0.000 0.980 18 Q CA 1.965 57.611 55.803 -0.262 0.000 0.840 18 Q CB -0.743 27.755 28.738 -0.399 0.000 0.898 18 Q HN 0.929 nan 8.270 nan 0.000 0.424 19 T N -0.359 114.161 114.554 -0.057 0.000 2.833 19 T HA -0.139 4.214 4.350 0.006 0.000 0.269 19 T C 1.802 176.517 174.700 0.025 0.000 1.054 19 T CA 0.890 63.001 62.100 0.019 0.000 1.135 19 T CB -0.225 68.693 68.868 0.083 0.000 0.869 19 T HN 0.102 nan 8.240 nan 0.000 0.466 20 L N 1.602 122.843 121.223 0.030 0.000 2.056 20 L HA 0.049 4.392 4.340 0.006 0.000 0.207 20 L C 2.678 179.486 176.870 -0.103 0.000 1.078 20 L CA 1.915 56.672 54.840 -0.140 0.000 0.749 20 L CB -1.195 40.775 42.059 -0.149 0.000 0.901 20 L HN 0.245 nan 8.230 nan 0.000 0.433 21 T N -0.202 114.310 114.554 -0.070 0.000 2.746 21 T HA -0.179 4.174 4.350 0.006 0.000 0.267 21 T C 1.768 176.436 174.700 -0.052 0.000 1.039 21 T CA 1.667 63.732 62.100 -0.059 0.000 1.142 21 T CB -0.370 68.465 68.868 -0.055 0.000 0.866 21 T HN 0.258 nan 8.240 nan 0.000 0.444 22 L N 1.148 122.340 121.223 -0.051 0.000 2.056 22 L HA 0.086 4.430 4.340 0.006 0.000 0.207 22 L C 2.135 178.983 176.870 -0.036 0.000 1.078 22 L CA 1.370 56.187 54.840 -0.039 0.000 0.749 22 L CB -0.973 41.066 42.059 -0.034 0.000 0.901 22 L HN 0.166 nan 8.230 nan 0.000 0.433 23 L N -0.030 121.165 121.223 -0.046 0.000 2.013 23 L HA -0.258 4.085 4.340 0.006 0.000 0.212 23 L C 2.488 179.328 176.870 -0.050 0.000 1.073 23 L CA 2.248 57.058 54.840 -0.051 0.000 0.753 23 L CB -0.860 41.149 42.059 -0.085 0.000 0.890 23 L HN 0.518 nan 8.230 nan 0.000 0.432 24 E N -0.608 119.557 120.200 -0.059 0.000 2.058 24 E HA -0.279 4.075 4.350 0.006 0.000 0.194 24 E C 2.191 178.771 176.600 -0.032 0.000 0.997 24 E CA 1.674 58.047 56.400 -0.047 0.000 0.801 24 E CB -0.069 29.602 29.700 -0.048 0.000 0.746 24 E HN 0.493 nan 8.360 nan 0.000 0.450 25 K N 0.011 120.393 120.400 -0.030 0.000 2.074 25 K HA -0.178 4.145 4.320 0.006 0.000 0.209 25 K C 2.249 178.838 176.600 -0.018 0.000 1.048 25 K CA 1.380 57.654 56.287 -0.022 0.000 0.926 25 K CB -0.172 32.316 32.500 -0.020 0.000 0.713 25 K HN 0.223 nan 8.250 nan 0.000 0.444 26 L N 0.976 122.187 121.223 -0.019 0.000 2.109 26 L HA -0.157 4.187 4.340 0.006 0.000 0.207 26 L C 2.022 178.883 176.870 -0.015 0.000 1.086 26 L CA 0.715 55.546 54.840 -0.015 0.000 0.760 26 L CB -0.450 41.601 42.059 -0.013 0.000 0.910 26 L HN 0.182 nan 8.230 nan 0.000 0.437 27 N N 0.180 118.868 118.700 -0.019 0.000 2.069 27 N HA -0.240 4.503 4.740 0.006 0.000 0.191 27 N C 1.839 177.340 175.510 -0.015 0.000 1.031 27 N CA 1.339 54.378 53.050 -0.018 0.000 0.852 27 N CB -0.192 38.281 38.487 -0.024 0.000 1.018 27 N HN 0.240 nan 8.380 nan 0.000 0.423 28 E N 0.667 120.858 120.200 -0.016 0.000 2.153 28 E HA -0.002 4.352 4.350 0.006 0.000 0.194 28 E C 1.671 178.265 176.600 -0.010 0.000 0.988 28 E CA 0.587 56.980 56.400 -0.013 0.000 0.811 28 E CB -0.185 29.507 29.700 -0.013 0.000 0.746 28 E HN 0.331 nan 8.360 nan 0.000 0.466 29 L N 0.277 121.494 121.223 -0.010 0.000 2.599 29 L HA -0.011 4.332 4.340 0.006 0.000 0.230 29 L C 0.155 177.021 176.870 -0.007 0.000 1.141 29 L CA 0.303 55.139 54.840 -0.008 0.000 0.877 29 L CB -0.015 42.040 42.059 -0.007 0.000 1.009 29 L HN 0.091 nan 8.230 nan 0.000 0.447 30 D N 0.016 120.412 120.400 -0.008 0.000 2.911 30 D HA -0.191 4.453 4.640 0.006 0.000 0.227 30 D C 0.542 176.838 176.300 -0.005 0.000 1.164 30 D CA 0.990 54.986 54.000 -0.007 0.000 0.782 30 D CB -0.539 40.258 40.800 -0.005 0.000 1.094 30 D HN 0.368 nan 8.370 nan 0.000 0.425 31 A N 0.499 123.316 122.820 -0.006 0.000 3.015 31 A HA 0.278 4.602 4.320 0.006 0.000 0.293 31 A C 1.159 178.741 177.584 -0.004 0.000 1.572 31 A CA -0.296 51.738 52.037 -0.004 0.000 1.274 31 A CB 0.278 19.275 19.000 -0.004 0.000 1.156 31 A HN -0.079 nan 8.150 nan 0.000 0.562 32 D N 1.030 121.428 120.400 -0.003 0.000 2.104 32 D HA -0.159 4.485 4.640 0.006 0.000 0.194 32 D C 1.605 177.905 176.300 -0.001 0.000 0.994 32 D CA 1.908 55.906 54.000 -0.003 0.000 0.830 32 D CB 0.121 40.920 40.800 -0.002 0.000 0.959 32 D HN 0.646 nan 8.370 nan 0.000 0.452 33 E N -0.032 120.168 120.200 0.000 0.000 2.110 33 E HA -0.158 4.196 4.350 0.006 0.000 0.193 33 E C 2.098 178.700 176.600 0.004 0.000 0.988 33 E CA 0.949 57.350 56.400 0.002 0.000 0.804 33 E CB -0.059 29.643 29.700 0.002 0.000 0.745 33 E HN 0.242 nan 8.360 nan 0.000 0.458 34 Q N -0.060 119.741 119.800 0.002 0.000 2.096 34 Q HA 0.101 4.445 4.340 0.006 0.000 0.197 34 Q C 2.114 178.116 176.000 0.003 0.000 0.964 34 Q CA 1.426 57.231 55.803 0.003 0.000 0.838 34 Q CB -0.418 28.320 28.738 0.000 0.000 0.906 34 Q HN 0.308 nan 8.270 nan 0.000 0.444 35 A N 1.038 123.857 122.820 -0.001 0.000 1.917 35 A HA -0.290 4.033 4.320 0.006 0.000 0.219 35 A C 1.901 179.487 177.584 0.002 0.000 1.182 35 A CA 2.061 54.096 52.037 -0.003 0.000 0.633 35 A CB -0.875 18.120 19.000 -0.009 0.000 0.819 35 A HN 0.453 nan 8.150 nan 0.000 0.448 36 D N -0.287 120.116 120.400 0.005 0.000 2.117 36 D HA -0.110 4.534 4.640 0.006 0.000 0.198 36 D C 1.683 177.994 176.300 0.018 0.000 0.982 36 D CA 1.374 55.380 54.000 0.010 0.000 0.828 36 D CB -0.271 40.534 40.800 0.008 0.000 0.967 36 D HN 0.493 nan 8.370 nan 0.000 0.464 37 I N -0.168 120.412 120.570 0.018 0.000 2.226 37 I HA -0.263 3.911 4.170 0.006 0.000 0.245 37 I C 2.626 178.764 176.117 0.035 0.000 1.100 37 I CA 0.726 62.042 61.300 0.026 0.000 1.374 37 I CB -0.309 37.704 38.000 0.021 0.000 1.057 37 I HN 0.272 nan 8.210 nan 0.000 0.413 38 C N 0.809 120.125 119.300 0.027 0.000 2.435 38 C HA -0.140 4.324 4.460 0.006 0.000 0.279 38 C C 2.773 177.798 174.990 0.058 0.000 1.321 38 C CA 1.038 60.077 59.018 0.034 0.000 1.752 38 C CB -0.979 26.769 27.740 0.014 0.000 1.959 38 C HN 0.500 nan 8.230 nan 0.000 0.500 39 E N -0.113 120.113 120.200 0.044 0.000 2.051 39 E HA -0.195 4.159 4.350 0.006 0.000 0.192 39 E C 2.329 178.991 176.600 0.103 0.000 0.991 39 E CA 1.437 57.871 56.400 0.057 0.000 0.799 39 E CB -0.258 29.458 29.700 0.027 0.000 0.748 39 E HN 0.638 nan 8.360 nan 0.000 0.449 40 S N 0.256 116.001 115.700 0.076 0.000 2.356 40 S HA -0.171 4.302 4.470 0.006 0.000 0.223 40 S C 2.010 176.679 174.600 0.115 0.000 1.032 40 S CA 1.113 59.360 58.200 0.078 0.000 1.005 40 S CB -0.333 62.899 63.200 0.053 0.000 0.867 40 S HN 0.309 nan 8.310 nan 0.000 0.449 41 L N 1.310 122.601 121.223 0.112 0.000 2.043 41 L HA -0.142 4.202 4.340 0.006 0.000 0.212 41 L C 2.166 179.104 176.870 0.112 0.000 1.075 41 L CA 2.711 57.619 54.840 0.114 0.000 0.752 41 L CB -0.911 41.188 42.059 0.066 0.000 0.891 41 L HN 0.575 nan 8.230 nan 0.000 0.432 42 H N -0.918 118.173 119.070 0.036 0.000 2.353 42 H HA -0.158 4.401 4.556 0.005 0.000 0.300 42 H C 1.827 177.186 175.328 0.052 0.000 1.090 42 H CA 2.085 58.148 56.048 0.024 0.000 1.327 42 H CB -0.119 29.646 29.762 0.004 0.000 1.383 42 H HN 0.394 nan 8.280 nan 0.000 0.508 43 D N -0.704 119.728 120.400 0.052 0.000 2.123 43 D HA -0.199 4.445 4.640 0.006 0.000 0.196 43 D C 2.035 178.349 176.300 0.023 0.000 0.992 43 D CA 1.647 55.653 54.000 0.009 0.000 0.833 43 D CB -0.559 40.278 40.800 0.062 0.000 0.954 43 D HN 0.651 nan 8.370 nan 0.000 0.455 44 H N -0.233 118.809 119.070 -0.046 0.000 2.389 44 H HA 0.022 4.582 4.556 0.006 0.000 0.299 44 H C 1.997 177.297 175.328 -0.048 0.000 1.081 44 H CA 0.992 57.021 56.048 -0.032 0.000 1.345 44 H CB 0.299 30.054 29.762 -0.011 0.000 1.393 44 H HN 0.101 nan 8.280 nan 0.000 0.520 45 A N 0.587 123.410 122.820 0.006 0.000 1.877 45 A HA -0.231 4.093 4.320 0.006 0.000 0.216 45 A C 2.059 179.611 177.584 -0.052 0.000 1.186 45 A CA 1.959 53.955 52.037 -0.068 0.000 0.620 45 A CB -0.675 18.255 19.000 -0.116 0.000 0.822 45 A HN 0.610 nan 8.150 nan 0.000 0.443 46 D N -0.473 119.832 120.400 -0.157 0.000 2.104 46 D HA -0.184 4.460 4.640 0.006 0.000 0.194 46 D C 1.839 178.174 176.300 0.058 0.000 0.994 46 D CA 1.792 55.760 54.000 -0.054 0.000 0.830 46 D CB -0.178 40.543 40.800 -0.131 0.000 0.959 46 D HN 0.641 nan 8.370 nan 0.000 0.452 47 E N -0.477 119.751 120.200 0.046 0.000 2.049 47 E HA -0.207 4.147 4.350 0.006 0.000 0.198 47 E C 2.078 178.716 176.600 0.063 0.000 1.007 47 E CA 0.898 57.333 56.400 0.058 0.000 0.809 47 E CB -0.243 29.505 29.700 0.080 0.000 0.749 47 E HN 0.256 nan 8.360 nan 0.000 0.450 48 L N 0.496 121.773 121.223 0.089 0.000 2.012 48 L HA -0.224 4.120 4.340 0.006 0.000 0.210 48 L C 2.307 179.238 176.870 0.103 0.000 1.073 48 L CA 1.795 56.681 54.840 0.078 0.000 0.748 48 L CB -0.781 41.314 42.059 0.059 0.000 0.891 48 L HN 0.184 nan 8.230 nan 0.000 0.431 49 Y N 0.466 120.766 120.300 -0.000 0.000 2.128 49 Y HA -0.260 4.293 4.550 0.005 0.000 0.284 49 Y C 2.697 178.602 175.900 0.007 0.000 1.154 49 Y CA 2.019 60.127 58.100 0.014 0.000 1.149 49 Y CB -0.341 38.119 38.460 -0.000 0.000 0.976 49 Y HN 0.172 nan 8.280 nan 0.000 0.505 50 R N -0.724 119.701 120.500 -0.124 0.000 2.075 50 R HA -0.149 4.194 4.340 0.006 0.000 0.232 50 R C 2.742 178.917 176.300 -0.209 0.000 1.126 50 R CA 1.389 57.346 56.100 -0.239 0.000 0.963 50 R CB -0.669 29.575 30.300 -0.094 0.000 0.858 50 R HN 0.340 nan 8.270 nan 0.000 0.435 51 S N 0.086 115.710 115.700 -0.127 0.000 2.368 51 S HA -0.174 4.300 4.470 0.006 0.000 0.225 51 S C 2.064 176.531 174.600 -0.223 0.000 1.030 51 S CA 1.339 59.456 58.200 -0.139 0.000 0.999 51 S CB -0.237 62.917 63.200 -0.077 0.000 0.844 51 S HN 0.474 nan 8.310 nan 0.000 0.459 52 C N 0.966 120.162 119.300 -0.173 0.000 2.440 52 C HA 0.145 4.609 4.460 0.006 0.000 0.278 52 C C 2.522 177.388 174.990 -0.207 0.000 1.295 52 C CA 0.399 59.312 59.018 -0.175 0.000 1.738 52 C CB -1.523 26.327 27.740 0.183 0.000 1.987 52 C HN 0.631 nan 8.230 nan 0.000 0.492 53 L N 1.095 122.158 121.223 -0.267 0.000 1.989 53 L HA -0.195 4.149 4.340 0.006 0.000 0.211 53 L C 2.820 179.569 176.870 -0.202 0.000 1.071 53 L CA 2.004 56.678 54.840 -0.278 0.000 0.749 53 L CB -0.694 41.053 42.059 -0.521 0.000 0.890 53 L HN 0.357 nan 8.230 nan 0.000 0.431 54 A N -0.088 122.599 122.820 -0.221 0.000 1.883 54 A HA -0.306 4.018 4.320 0.006 0.000 0.217 54 A C 2.373 179.832 177.584 -0.208 0.000 1.186 54 A CA 2.215 54.145 52.037 -0.179 0.000 0.624 54 A CB -0.625 18.278 19.000 -0.161 0.000 0.822 54 A HN 0.517 nan 8.150 nan 0.000 0.444 55 R N -2.126 118.161 120.500 -0.355 0.000 2.075 55 R HA 0.010 4.353 4.340 0.006 0.000 0.226 55 R C 1.173 177.246 176.300 -0.378 0.000 1.114 55 R CA 1.477 57.295 56.100 -0.470 0.000 0.972 55 R CB -0.168 29.663 30.300 -0.780 0.000 0.869 55 R HN 0.455 nan 8.270 nan 0.000 0.437 56 F N 0.041 119.973 119.950 -0.030 0.000 2.721 56 F HA 0.386 4.916 4.527 0.005 0.000 0.301 56 F C 1.184 176.975 175.800 -0.016 0.000 1.096 56 F CA -0.209 57.781 58.000 -0.016 0.000 1.308 56 F CB -0.253 38.744 39.000 -0.005 0.000 1.086 56 F HN -0.010 nan 8.300 nan 0.000 0.587 57 G N 0.301 109.155 108.800 0.089 0.000 2.483 57 G HA2 0.189 4.153 3.960 0.006 0.000 0.248 57 G HA3 0.189 4.153 3.960 0.006 0.000 0.248 57 G C -0.193 174.733 174.900 0.043 0.000 1.248 57 G CA -0.379 44.753 45.100 0.054 0.000 0.838 57 G HN -0.060 nan 8.290 nan 0.000 0.566 58 D N 0.000 120.425 120.400 0.042 0.000 6.856 58 D HA 0.000 4.644 4.640 0.006 0.000 0.175 58 D CA 0.000 54.018 54.000 0.030 0.000 0.868 58 D CB 0.000 40.818 40.800 0.030 0.000 0.688 58 D HN 0.000 nan 8.370 nan 0.000 0.683