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 3a1y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEYVYAALLL HSVGKEINEE NLKAVLQAAG VEPEEARIKA LVAALEGVNI DATA SEQUENCE DEVIEKAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.381 176.300 0.136 0.000 1.140 1 M CA 0.000 55.336 55.300 0.061 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 E N -0.001 120.341 120.200 0.238 0.000 2.153 2 E HA -0.172 4.179 4.350 0.001 0.000 0.194 2 E C 1.307 177.984 176.600 0.129 0.000 0.988 2 E CA 1.710 58.236 56.400 0.210 0.000 0.811 2 E CB -0.499 29.256 29.700 0.092 0.000 0.746 2 E HN 0.534 nan 8.360 nan 0.000 0.466 3 Y N 1.489 121.815 120.300 0.043 0.000 2.200 3 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 3 Y C 2.749 178.652 175.900 0.006 0.000 1.137 3 Y CA 1.295 59.408 58.100 0.022 0.000 1.163 3 Y CB -0.452 38.010 38.460 0.004 0.000 0.988 3 Y HN -0.116 nan 8.280 nan 0.000 0.518 4 V N -1.474 118.510 119.914 0.116 0.000 2.358 4 V HA -0.295 3.825 4.120 0.001 0.000 0.246 4 V C 1.849 177.922 176.094 -0.034 0.000 1.047 4 V CA 1.611 63.899 62.300 -0.020 0.000 1.035 4 V CB -0.937 30.803 31.823 -0.140 0.000 0.658 4 V HN 0.305 nan 8.190 nan 0.000 0.452 5 Y N 0.988 121.314 120.300 0.044 0.000 2.207 5 Y HA -0.205 4.345 4.550 0.000 0.000 0.287 5 Y C 2.557 178.467 175.900 0.017 0.000 1.156 5 Y CA 1.135 59.250 58.100 0.025 0.000 1.182 5 Y CB -1.157 37.313 38.460 0.017 0.000 0.979 5 Y HN 0.190 nan 8.280 nan 0.000 0.521 6 A N 0.065 122.977 122.820 0.154 0.000 1.858 6 A HA -0.164 4.156 4.320 0.001 0.000 0.216 6 A C 2.537 180.165 177.584 0.074 0.000 1.190 6 A CA 2.095 54.176 52.037 0.072 0.000 0.617 6 A CB -1.378 17.619 19.000 -0.005 0.000 0.827 6 A HN 0.402 nan 8.150 nan 0.000 0.443 7 A N -0.773 122.091 122.820 0.073 0.000 1.927 7 A HA -0.146 4.174 4.320 0.001 0.000 0.220 7 A C 2.060 179.699 177.584 0.092 0.000 1.185 7 A CA 1.990 54.068 52.037 0.069 0.000 0.639 7 A CB -0.565 18.463 19.000 0.048 0.000 0.820 7 A HN 0.421 nan 8.150 nan 0.000 0.451 8 L N -1.172 120.110 121.223 0.098 0.000 2.056 8 L HA -0.078 4.262 4.340 0.001 0.000 0.207 8 L C 2.405 179.367 176.870 0.154 0.000 1.078 8 L CA 1.748 56.664 54.840 0.127 0.000 0.749 8 L CB -1.241 40.899 42.059 0.135 0.000 0.901 8 L HN 0.489 nan 8.230 nan 0.000 0.433 9 L N -0.983 120.316 121.223 0.126 0.000 1.989 9 L HA -0.208 4.133 4.340 0.001 0.000 0.211 9 L C 2.341 179.253 176.870 0.070 0.000 1.071 9 L CA 1.689 56.581 54.840 0.086 0.000 0.749 9 L CB -0.825 41.270 42.059 0.061 0.000 0.890 9 L HN 0.106 nan 8.230 nan 0.000 0.431 10 L N -0.123 121.143 121.223 0.072 0.000 1.990 10 L HA -0.296 4.045 4.340 0.001 0.000 0.213 10 L C 2.770 179.681 176.870 0.068 0.000 1.072 10 L CA 2.310 57.185 54.840 0.058 0.000 0.755 10 L CB -1.768 40.327 42.059 0.060 0.000 0.889 10 L HN 0.582 nan 8.230 nan 0.000 0.432 11 H N -0.424 118.659 119.070 0.021 0.000 2.319 11 H HA -0.151 4.405 4.556 0.001 0.000 0.299 11 H C 2.210 177.549 175.328 0.018 0.000 1.092 11 H CA 1.951 58.011 56.048 0.019 0.000 1.302 11 H CB 0.242 30.016 29.762 0.020 0.000 1.373 11 H HN 0.470 nan 8.280 nan 0.000 0.497 12 S N -0.156 115.551 115.700 0.013 0.000 2.465 12 S HA -0.075 4.395 4.470 0.001 0.000 0.241 12 S C 1.724 176.270 174.600 -0.090 0.000 1.000 12 S CA 1.109 59.286 58.200 -0.038 0.000 0.964 12 S CB -0.318 62.913 63.200 0.051 0.000 0.763 12 S HN 0.214 nan 8.310 nan 0.000 0.512 13 V N 0.603 120.470 119.914 -0.078 0.000 3.070 13 V HA 0.533 4.653 4.120 0.001 0.000 0.345 13 V C 1.225 177.278 176.094 -0.069 0.000 1.403 13 V CA 0.356 62.621 62.300 -0.059 0.000 1.155 13 V CB -0.322 31.486 31.823 -0.025 0.000 1.140 13 V HN 0.712 nan 8.190 nan 0.000 0.505 14 G N 1.563 110.292 108.800 -0.118 0.000 2.166 14 G HA2 -0.316 3.645 3.960 0.001 0.000 0.260 14 G HA3 -0.316 3.645 3.960 0.001 0.000 0.260 14 G C 0.266 175.141 174.900 -0.042 0.000 0.986 14 G CA 0.902 45.943 45.100 -0.098 0.000 0.683 14 G HN 0.555 nan 8.290 nan 0.000 0.527 15 K N 0.879 121.265 120.400 -0.022 0.000 2.144 15 K HA 0.494 4.815 4.320 0.001 0.000 0.270 15 K C 0.649 177.261 176.600 0.020 0.000 1.005 15 K CA -0.574 55.713 56.287 0.001 0.000 0.932 15 K CB 0.606 33.109 32.500 0.006 0.000 1.021 15 K HN 0.293 nan 8.250 nan 0.000 0.462 16 E N 3.198 123.411 120.200 0.021 0.000 2.392 16 E HA 0.025 4.376 4.350 0.001 0.000 0.264 16 E C -0.310 176.312 176.600 0.037 0.000 1.024 16 E CA -0.386 56.032 56.400 0.031 0.000 0.903 16 E CB 0.497 30.210 29.700 0.023 0.000 0.963 16 E HN 0.387 nan 8.360 nan 0.000 0.432 17 I N 5.640 126.238 120.570 0.047 0.000 2.227 17 I HA 0.067 4.237 4.170 0.001 0.000 0.297 17 I C 0.009 176.148 176.117 0.037 0.000 1.173 17 I CA -0.243 61.085 61.300 0.046 0.000 1.356 17 I CB -1.693 36.339 38.000 0.052 0.000 1.485 17 I HN 0.380 nan 8.210 nan 0.000 0.604 18 N N 3.636 122.355 118.700 0.032 0.000 2.653 18 N HA 0.306 5.046 4.740 0.001 0.000 0.294 18 N C 0.470 175.998 175.510 0.030 0.000 1.305 18 N CA -0.767 52.300 53.050 0.028 0.000 0.827 18 N CB 0.994 39.494 38.487 0.022 0.000 1.415 18 N HN 0.208 nan 8.380 nan 0.000 0.546 19 E N -0.222 119.995 120.200 0.029 0.000 2.047 19 E HA -0.222 4.129 4.350 0.001 0.000 0.191 19 E C 1.049 177.663 176.600 0.023 0.000 0.987 19 E CA 1.185 57.605 56.400 0.032 0.000 0.799 19 E CB 0.006 29.724 29.700 0.030 0.000 0.752 19 E HN 0.799 nan 8.360 nan 0.000 0.449 20 E N 0.918 121.128 120.200 0.017 0.000 2.051 20 E HA -0.204 4.146 4.350 0.001 0.000 0.192 20 E C 1.819 178.423 176.600 0.007 0.000 0.991 20 E CA 1.174 57.581 56.400 0.011 0.000 0.799 20 E CB 0.122 29.828 29.700 0.009 0.000 0.748 20 E HN 0.101 nan 8.360 nan 0.000 0.449 21 N N 0.540 119.246 118.700 0.009 0.000 2.171 21 N HA -0.106 4.634 4.740 0.001 0.000 0.184 21 N C 2.045 177.556 175.510 0.001 0.000 1.021 21 N CA 0.774 53.828 53.050 0.006 0.000 0.854 21 N CB -0.296 38.199 38.487 0.012 0.000 0.994 21 N HN 0.220 nan 8.380 nan 0.000 0.426 22 L N 1.170 122.397 121.223 0.007 0.000 2.012 22 L HA -0.174 4.167 4.340 0.001 0.000 0.210 22 L C 2.187 179.032 176.870 -0.041 0.000 1.073 22 L CA 1.375 56.210 54.840 -0.009 0.000 0.748 22 L CB -0.294 41.777 42.059 0.020 0.000 0.891 22 L HN 0.140 nan 8.230 nan 0.000 0.431 23 K N -0.222 120.164 120.400 -0.022 0.000 2.057 23 K HA -0.136 4.185 4.320 0.001 0.000 0.207 23 K C 2.232 178.811 176.600 -0.036 0.000 1.049 23 K CA 1.279 57.547 56.287 -0.032 0.000 0.931 23 K CB -0.277 32.220 32.500 -0.006 0.000 0.714 23 K HN 0.295 nan 8.250 nan 0.000 0.440 24 A N 1.161 123.967 122.820 -0.023 0.000 1.877 24 A HA -0.157 4.164 4.320 0.001 0.000 0.216 24 A C 2.358 179.925 177.584 -0.029 0.000 1.186 24 A CA 1.918 53.942 52.037 -0.021 0.000 0.620 24 A CB -0.923 18.070 19.000 -0.012 0.000 0.822 24 A HN 0.226 nan 8.150 nan 0.000 0.443 25 V N -0.756 119.138 119.914 -0.032 0.000 2.358 25 V HA -0.145 3.975 4.120 0.001 0.000 0.246 25 V C 2.128 178.186 176.094 -0.060 0.000 1.047 25 V CA 2.014 64.292 62.300 -0.037 0.000 1.035 25 V CB -0.628 31.180 31.823 -0.024 0.000 0.658 25 V HN 0.322 nan 8.190 nan 0.000 0.452 26 L N 0.369 121.535 121.223 -0.096 0.000 2.012 26 L HA -0.131 4.210 4.340 0.001 0.000 0.210 26 L C 2.863 179.680 176.870 -0.089 0.000 1.073 26 L CA 2.159 56.915 54.840 -0.140 0.000 0.748 26 L CB -1.809 40.100 42.059 -0.250 0.000 0.891 26 L HN 0.433 nan 8.230 nan 0.000 0.431 27 Q N -0.792 118.970 119.800 -0.065 0.000 2.152 27 Q HA -0.172 4.168 4.340 0.001 0.000 0.206 27 Q C 2.217 178.198 176.000 -0.032 0.000 0.985 27 Q CA 1.782 57.561 55.803 -0.040 0.000 0.863 27 Q CB -0.349 28.373 28.738 -0.027 0.000 0.904 27 Q HN 0.552 nan 8.270 nan 0.000 0.422 28 A N 0.573 123.373 122.820 -0.033 0.000 2.015 28 A HA 0.045 4.365 4.320 0.001 0.000 0.219 28 A C 1.978 179.545 177.584 -0.028 0.000 1.163 28 A CA 1.339 53.360 52.037 -0.026 0.000 0.646 28 A CB -0.232 18.754 19.000 -0.024 0.000 0.806 28 A HN 0.303 nan 8.150 nan 0.000 0.448 29 A N -1.498 121.301 122.820 -0.036 0.000 2.302 29 A HA 0.439 4.760 4.320 0.001 0.000 0.219 29 A C 1.650 179.217 177.584 -0.028 0.000 1.243 29 A CA 0.962 52.978 52.037 -0.034 0.000 0.856 29 A CB -1.097 17.878 19.000 -0.041 0.000 0.893 29 A HN 1.772 nan 8.150 nan 0.000 0.491 30 G N -1.251 107.534 108.800 -0.025 0.000 2.155 30 G HA2 -0.225 3.735 3.960 0.001 0.000 0.257 30 G HA3 -0.225 3.735 3.960 0.001 0.000 0.257 30 G C 0.184 175.074 174.900 -0.017 0.000 0.983 30 G CA 0.331 45.421 45.100 -0.017 0.000 0.676 30 G HN 0.850 nan 8.290 nan 0.000 0.528 31 V N 0.408 120.303 119.914 -0.032 0.000 2.498 31 V HA 0.509 4.629 4.120 0.001 0.000 0.279 31 V C 0.545 176.622 176.094 -0.028 0.000 1.048 31 V CA -0.453 61.826 62.300 -0.034 0.000 0.967 31 V CB 1.717 33.490 31.823 -0.082 0.000 0.988 31 V HN 0.408 nan 8.190 nan 0.000 0.473 32 E N 7.130 127.331 120.200 0.002 0.000 2.105 32 E HA 0.353 4.704 4.350 0.001 0.000 0.285 32 E C -2.471 174.153 176.600 0.040 0.000 1.055 32 E CA -1.636 54.773 56.400 0.015 0.000 0.843 32 E CB 0.792 30.506 29.700 0.024 0.000 1.067 32 E HN 0.487 nan 8.360 nan 0.000 0.398 33 P HA 0.056 nan 4.420 nan 0.000 0.271 33 P C -0.953 176.436 177.300 0.149 0.000 1.216 33 P CA -0.083 63.070 63.100 0.087 0.000 0.776 33 P CB 0.596 32.318 31.700 0.036 0.000 0.881 34 E N 1.746 122.099 120.200 0.255 0.000 2.081 34 E HA 0.008 4.358 4.350 0.001 0.000 0.281 34 E C 0.803 177.475 176.600 0.120 0.000 0.986 34 E CA -0.278 56.207 56.400 0.142 0.000 0.796 34 E CB 0.641 30.396 29.700 0.091 0.000 1.085 34 E HN 0.323 nan 8.360 nan 0.000 0.398 35 E N 4.419 124.665 120.200 0.076 0.000 2.070 35 E HA -0.262 4.089 4.350 0.001 0.000 0.197 35 E C 1.572 178.195 176.600 0.039 0.000 1.004 35 E CA 2.203 58.638 56.400 0.059 0.000 0.805 35 E CB -0.132 29.590 29.700 0.038 0.000 0.744 35 E HN 0.644 nan 8.360 nan 0.000 0.451 36 A N 0.634 123.463 122.820 0.014 0.000 1.917 36 A HA -0.236 4.084 4.320 0.001 0.000 0.219 36 A C 2.275 179.834 177.584 -0.042 0.000 1.182 36 A CA 1.945 53.974 52.037 -0.013 0.000 0.633 36 A CB -0.555 18.431 19.000 -0.023 0.000 0.819 36 A HN 0.270 nan 8.150 nan 0.000 0.448 37 R N -0.784 119.668 120.500 -0.080 0.000 2.090 37 R HA -0.016 4.324 4.340 0.001 0.000 0.228 37 R C 1.985 178.233 176.300 -0.086 0.000 1.110 37 R CA 1.187 57.157 56.100 -0.218 0.000 0.973 37 R CB -0.360 29.582 30.300 -0.595 0.000 0.869 37 R HN 0.440 nan 8.270 nan 0.000 0.440 38 I N 1.536 122.168 120.570 0.103 0.000 2.127 38 I HA -0.298 3.873 4.170 0.001 0.000 0.241 38 I C 2.245 178.408 176.117 0.076 0.000 1.075 38 I CA 1.599 63.001 61.300 0.170 0.000 1.334 38 I CB -0.861 37.235 38.000 0.159 0.000 1.040 38 I HN 0.184 nan 8.210 nan 0.000 0.405 39 K N 0.611 121.035 120.400 0.041 0.000 1.991 39 K HA -0.196 4.125 4.320 0.001 0.000 0.212 39 K C 2.217 178.820 176.600 0.006 0.000 1.049 39 K CA 1.861 58.160 56.287 0.020 0.000 0.932 39 K CB -0.225 32.281 32.500 0.010 0.000 0.717 39 K HN 0.302 nan 8.250 nan 0.000 0.441 40 A N 1.391 124.202 122.820 -0.015 0.000 1.903 40 A HA -0.230 4.091 4.320 0.001 0.000 0.219 40 A C 2.093 179.665 177.584 -0.020 0.000 1.191 40 A CA 1.669 53.689 52.037 -0.029 0.000 0.638 40 A CB -0.747 18.218 19.000 -0.058 0.000 0.823 40 A HN 0.320 nan 8.150 nan 0.000 0.451 41 L N -0.199 121.017 121.223 -0.011 0.000 1.976 41 L HA -0.134 4.207 4.340 0.001 0.000 0.209 41 L C 2.581 179.464 176.870 0.021 0.000 1.071 41 L CA 2.437 57.285 54.840 0.013 0.000 0.746 41 L CB -0.596 41.502 42.059 0.065 0.000 0.890 41 L HN 0.340 nan 8.230 nan 0.000 0.432 42 V N -0.382 119.551 119.914 0.032 0.000 2.407 42 V HA -0.219 3.902 4.120 0.001 0.000 0.248 42 V C 2.452 178.555 176.094 0.014 0.000 1.055 42 V CA 1.908 64.225 62.300 0.027 0.000 1.049 42 V CB -0.868 30.975 31.823 0.033 0.000 0.662 42 V HN 0.541 nan 8.190 nan 0.000 0.455 43 A N 0.370 123.195 122.820 0.009 0.000 1.877 43 A HA 0.023 4.343 4.320 0.001 0.000 0.216 43 A C 2.541 180.123 177.584 -0.003 0.000 1.186 43 A CA 2.265 54.304 52.037 0.002 0.000 0.620 43 A CB -1.250 17.749 19.000 -0.001 0.000 0.822 43 A HN 1.053 nan 8.150 nan 0.000 0.443 44 A N -1.093 121.722 122.820 -0.007 0.000 1.972 44 A HA 0.005 4.325 4.320 0.001 0.000 0.219 44 A C 1.780 179.357 177.584 -0.012 0.000 1.169 44 A CA 1.645 53.675 52.037 -0.013 0.000 0.635 44 A CB -0.332 18.656 19.000 -0.020 0.000 0.810 44 A HN 0.387 nan 8.150 nan 0.000 0.446 45 L N -0.116 121.103 121.223 -0.006 0.000 2.567 45 L HA 0.196 4.537 4.340 0.001 0.000 0.225 45 L C 0.628 177.496 176.870 -0.003 0.000 1.119 45 L CA 0.267 55.102 54.840 -0.008 0.000 0.871 45 L CB -0.841 41.216 42.059 -0.003 0.000 1.036 45 L HN 0.379 nan 8.230 nan 0.000 0.459 46 E N -0.452 119.748 120.200 0.001 0.000 2.415 46 E HA 0.273 4.623 4.350 0.001 0.000 0.260 46 E C 1.223 177.823 176.600 -0.000 0.000 1.016 46 E CA 0.792 57.194 56.400 0.003 0.000 0.924 46 E CB 0.223 29.925 29.700 0.004 0.000 0.961 46 E HN 0.370 nan 8.360 nan 0.000 0.459 47 G N 2.348 111.149 108.800 0.002 0.000 2.454 47 G HA2 -0.330 3.630 3.960 0.001 0.000 0.225 47 G HA3 -0.330 3.630 3.960 0.001 0.000 0.225 47 G C 0.445 175.342 174.900 -0.004 0.000 1.138 47 G CA 0.015 45.115 45.100 0.000 0.000 0.667 47 G HN 0.801 nan 8.290 nan 0.000 0.512 48 V N 1.916 121.824 119.914 -0.011 0.000 2.763 48 V HA 0.555 4.676 4.120 0.001 0.000 0.306 48 V C 0.233 176.312 176.094 -0.025 0.000 1.059 48 V CA 0.383 62.671 62.300 -0.020 0.000 1.138 48 V CB 0.888 32.694 31.823 -0.029 0.000 0.940 48 V HN 1.222 nan 8.190 nan 0.000 0.489 49 N N 5.336 124.020 118.700 -0.027 0.000 2.437 49 N HA 0.367 5.108 4.740 0.001 0.000 0.259 49 N C 0.520 175.985 175.510 -0.075 0.000 0.983 49 N CA -0.921 52.111 53.050 -0.030 0.000 0.937 49 N CB 1.382 39.868 38.487 -0.003 0.000 1.122 49 N HN 0.541 nan 8.380 nan 0.000 0.499 50 I N 1.177 121.653 120.570 -0.157 0.000 2.315 50 I HA -0.173 3.997 4.170 0.001 0.000 0.248 50 I C 1.151 177.119 176.117 -0.248 0.000 1.117 50 I CA 0.854 61.959 61.300 -0.325 0.000 1.404 50 I CB -1.041 36.476 38.000 -0.806 0.000 1.071 50 I HN 0.638 nan 8.210 nan 0.000 0.419 51 D N 1.407 121.750 120.400 -0.095 0.000 2.106 51 D HA -0.214 4.427 4.640 0.001 0.000 0.191 51 D C 2.180 178.484 176.300 0.006 0.000 0.997 51 D CA 1.516 55.542 54.000 0.042 0.000 0.834 51 D CB -0.147 40.713 40.800 0.101 0.000 0.956 51 D HN 0.454 nan 8.370 nan 0.000 0.448 52 E N -0.183 120.012 120.200 -0.008 0.000 2.152 52 E HA -0.081 4.270 4.350 0.001 0.000 0.192 52 E C 2.279 178.867 176.600 -0.019 0.000 0.983 52 E CA 0.288 56.683 56.400 -0.007 0.000 0.818 52 E CB 0.192 29.888 29.700 -0.006 0.000 0.758 52 E HN 0.068 nan 8.360 nan 0.000 0.467 53 V N 1.659 121.548 119.914 -0.040 0.000 2.255 53 V HA -0.273 3.847 4.120 0.001 0.000 0.247 53 V C 2.191 178.265 176.094 -0.033 0.000 1.051 53 V CA 1.312 63.586 62.300 -0.044 0.000 1.018 53 V CB -0.385 31.397 31.823 -0.068 0.000 0.641 53 V HN 0.280 nan 8.190 nan 0.000 0.445 54 I N 0.301 120.850 120.570 -0.036 0.000 2.194 54 I HA -0.248 3.922 4.170 0.001 0.000 0.246 54 I C 2.508 178.630 176.117 0.008 0.000 1.093 54 I CA 1.532 62.829 61.300 -0.005 0.000 1.355 54 I CB -1.470 36.543 38.000 0.023 0.000 1.046 54 I HN 0.487 nan 8.210 nan 0.000 0.413 55 E N 0.600 120.805 120.200 0.009 0.000 2.072 55 E HA -0.219 4.132 4.350 0.001 0.000 0.191 55 E C 2.143 178.746 176.600 0.006 0.000 0.985 55 E CA 1.118 57.525 56.400 0.012 0.000 0.801 55 E CB -0.136 29.572 29.700 0.013 0.000 0.750 55 E HN 0.456 nan 8.360 nan 0.000 0.452 56 K N 0.281 120.680 120.400 -0.000 0.000 2.217 56 K HA 0.007 4.328 4.320 0.001 0.000 0.202 56 K C 1.889 178.488 176.600 -0.002 0.000 1.051 56 K CA 0.824 57.109 56.287 -0.002 0.000 0.952 56 K CB 0.137 32.633 32.500 -0.007 0.000 0.736 56 K HN 0.037 nan 8.250 nan 0.000 0.453 57 A N 1.142 123.961 122.820 -0.002 0.000 2.072 57 A HA 0.222 4.542 4.320 0.001 0.000 0.216 57 A C 1.236 178.825 177.584 0.007 0.000 1.156 57 A CA 0.603 52.640 52.037 0.000 0.000 0.701 57 A CB -0.242 18.756 19.000 -0.003 0.000 0.816 57 A HN 0.294 nan 8.150 nan 0.000 0.458 58 A N 0.000 122.826 122.820 0.010 0.000 2.254 58 A HA 0.000 4.320 4.320 0.001 0.000 0.244 58 A CA 0.000 52.045 52.037 0.014 0.000 0.836 58 A CB 0.000 19.009 19.000 0.015 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486