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_F 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 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 E N 1.977 122.249 120.200 0.119 0.000 2.204 2 E HA -0.166 4.184 4.350 0.000 0.000 0.195 2 E C 0.657 177.200 176.600 -0.096 0.000 0.990 2 E CA 2.023 58.438 56.400 0.024 0.000 0.821 2 E CB -0.278 29.340 29.700 -0.136 0.000 0.750 2 E HN 0.842 nan 8.360 nan 0.000 0.477 3 Y N 1.157 121.471 120.300 0.022 0.000 2.220 3 Y HA -0.091 4.459 4.550 0.000 0.000 0.291 3 Y C 2.680 178.564 175.900 -0.026 0.000 1.129 3 Y CA 1.120 59.220 58.100 0.001 0.000 1.161 3 Y CB -0.188 38.264 38.460 -0.013 0.000 0.997 3 Y HN -0.119 nan 8.280 nan 0.000 0.522 4 V N -1.449 118.490 119.914 0.043 0.000 2.379 4 V HA -0.267 3.853 4.120 0.000 0.000 0.245 4 V C 1.729 177.757 176.094 -0.110 0.000 1.044 4 V CA 1.543 63.789 62.300 -0.090 0.000 1.036 4 V CB -0.764 30.933 31.823 -0.209 0.000 0.664 4 V HN 0.325 nan 8.190 nan 0.000 0.453 5 Y N 0.852 121.166 120.300 0.024 0.000 2.242 5 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 5 Y C 2.543 178.445 175.900 0.003 0.000 1.137 5 Y CA 0.922 59.027 58.100 0.008 0.000 1.181 5 Y CB -1.145 37.311 38.460 -0.007 0.000 0.989 5 Y HN 0.186 nan 8.280 nan 0.000 0.527 6 A N 0.100 122.997 122.820 0.129 0.000 1.908 6 A HA -0.149 4.171 4.320 0.000 0.000 0.218 6 A C 2.487 180.115 177.584 0.074 0.000 1.181 6 A CA 1.965 54.041 52.037 0.066 0.000 0.627 6 A CB -1.195 17.805 19.000 0.001 0.000 0.818 6 A HN 0.395 nan 8.150 nan 0.000 0.445 7 A N -0.835 122.029 122.820 0.074 0.000 1.873 7 A HA 0.028 4.348 4.320 0.000 0.000 0.215 7 A C 2.017 179.656 177.584 0.092 0.000 1.186 7 A CA 1.646 53.725 52.037 0.070 0.000 0.616 7 A CB -0.518 18.508 19.000 0.043 0.000 0.823 7 A HN 0.390 nan 8.150 nan 0.000 0.442 8 L N -0.813 120.464 121.223 0.090 0.000 2.046 8 L HA -0.113 4.227 4.340 0.000 0.000 0.208 8 L C 2.376 179.333 176.870 0.145 0.000 1.077 8 L CA 1.578 56.491 54.840 0.122 0.000 0.747 8 L CB -1.153 40.980 42.059 0.123 0.000 0.896 8 L HN 0.458 nan 8.230 nan 0.000 0.432 9 L N -1.033 120.263 121.223 0.122 0.000 1.970 9 L HA -0.229 4.111 4.340 0.000 0.000 0.212 9 L C 2.355 179.269 176.870 0.074 0.000 1.071 9 L CA 1.783 56.675 54.840 0.086 0.000 0.751 9 L CB -0.904 41.195 42.059 0.066 0.000 0.889 9 L HN 0.119 nan 8.230 nan 0.000 0.432 10 L N -0.456 120.813 121.223 0.077 0.000 2.013 10 L HA -0.278 4.062 4.340 0.000 0.000 0.212 10 L C 2.697 179.613 176.870 0.076 0.000 1.073 10 L CA 2.278 57.158 54.840 0.066 0.000 0.753 10 L CB -1.663 40.438 42.059 0.069 0.000 0.890 10 L HN 0.583 nan 8.230 nan 0.000 0.432 11 H N -0.513 118.571 119.070 0.023 0.000 2.353 11 H HA -0.126 4.430 4.556 0.000 0.000 0.300 11 H C 2.364 177.703 175.328 0.018 0.000 1.090 11 H CA 1.783 57.843 56.048 0.019 0.000 1.327 11 H CB 0.137 29.911 29.762 0.020 0.000 1.383 11 H HN 0.432 nan 8.280 nan 0.000 0.508 12 S N -0.166 115.544 115.700 0.017 0.000 2.447 12 S HA -0.096 4.374 4.470 0.000 0.000 0.233 12 S C 1.794 176.353 174.600 -0.068 0.000 1.006 12 S CA 0.869 59.048 58.200 -0.035 0.000 0.957 12 S CB -0.541 62.684 63.200 0.041 0.000 0.773 12 S HN 0.386 nan 8.310 nan 0.000 0.507 13 V N -2.490 117.395 119.914 -0.049 0.000 3.271 13 V HA 0.722 4.842 4.120 0.000 0.000 0.327 13 V C 1.203 177.264 176.094 -0.054 0.000 1.389 13 V CA -0.080 62.195 62.300 -0.042 0.000 1.156 13 V CB -0.867 30.947 31.823 -0.015 0.000 1.103 13 V HN 0.717 nan 8.190 nan 0.000 0.453 14 G N 0.679 109.420 108.800 -0.098 0.000 2.160 14 G HA2 -0.222 3.738 3.960 0.000 0.000 0.251 14 G HA3 -0.222 3.738 3.960 0.000 0.000 0.251 14 G C 0.050 174.925 174.900 -0.042 0.000 1.008 14 G CA 0.460 45.505 45.100 -0.091 0.000 0.724 14 G HN 0.562 nan 8.290 nan 0.000 0.514 15 K N 0.541 120.930 120.400 -0.020 0.000 2.138 15 K HA 0.416 4.736 4.320 0.000 0.000 0.263 15 K C 0.401 177.019 176.600 0.029 0.000 0.965 15 K CA -0.786 55.505 56.287 0.006 0.000 0.868 15 K CB 1.663 34.171 32.500 0.012 0.000 1.083 15 K HN 0.517 nan 8.250 nan 0.000 0.443 16 E N 2.540 122.758 120.200 0.029 0.000 2.376 16 E HA 0.021 4.371 4.350 0.000 0.000 0.266 16 E C -0.490 176.138 176.600 0.046 0.000 1.009 16 E CA -0.216 56.208 56.400 0.041 0.000 0.902 16 E CB 0.408 30.126 29.700 0.029 0.000 0.972 16 E HN 0.385 nan 8.360 nan 0.000 0.439 17 I N 6.644 127.248 120.570 0.057 0.000 2.278 17 I HA 0.055 4.225 4.170 0.000 0.000 0.300 17 I C 0.362 176.504 176.117 0.042 0.000 1.174 17 I CA 0.081 61.413 61.300 0.054 0.000 1.347 17 I CB -0.798 37.237 38.000 0.058 0.000 1.473 17 I HN 0.473 nan 8.210 nan 0.000 0.595 18 N N 3.298 122.021 118.700 0.039 0.000 2.577 18 N HA 0.344 5.084 4.740 0.000 0.000 0.285 18 N C 0.204 175.736 175.510 0.037 0.000 1.309 18 N CA -0.903 52.167 53.050 0.033 0.000 0.798 18 N CB 1.370 39.872 38.487 0.026 0.000 1.463 18 N HN 0.237 nan 8.380 nan 0.000 0.518 19 E N 0.426 120.646 120.200 0.034 0.000 2.058 19 E HA -0.273 4.077 4.350 0.000 0.000 0.194 19 E C 1.423 178.045 176.600 0.036 0.000 0.997 19 E CA 1.460 57.883 56.400 0.039 0.000 0.801 19 E CB -0.100 29.619 29.700 0.032 0.000 0.746 19 E HN 0.716 nan 8.360 nan 0.000 0.450 20 E N 1.104 121.321 120.200 0.028 0.000 2.070 20 E HA -0.246 4.105 4.350 0.000 0.000 0.197 20 E C 1.675 178.289 176.600 0.023 0.000 1.004 20 E CA 1.633 58.047 56.400 0.023 0.000 0.805 20 E CB -0.061 29.650 29.700 0.018 0.000 0.744 20 E HN 0.263 nan 8.360 nan 0.000 0.451 21 N N -0.161 118.554 118.700 0.025 0.000 2.171 21 N HA -0.079 4.661 4.740 0.000 0.000 0.184 21 N C 2.067 177.593 175.510 0.027 0.000 1.021 21 N CA 0.670 53.735 53.050 0.024 0.000 0.854 21 N CB 0.008 38.511 38.487 0.026 0.000 0.994 21 N HN 0.127 nan 8.380 nan 0.000 0.426 22 L N 1.454 122.700 121.223 0.038 0.000 2.017 22 L HA -0.175 4.165 4.340 0.000 0.000 0.208 22 L C 2.212 179.099 176.870 0.028 0.000 1.073 22 L CA 1.351 56.216 54.840 0.043 0.000 0.745 22 L CB -0.253 41.853 42.059 0.078 0.000 0.894 22 L HN 0.135 nan 8.230 nan 0.000 0.432 23 K N -0.168 120.254 120.400 0.036 0.000 2.032 23 K HA -0.193 4.127 4.320 0.000 0.000 0.209 23 K C 2.202 178.807 176.600 0.009 0.000 1.048 23 K CA 1.510 57.814 56.287 0.027 0.000 0.927 23 K CB -0.344 32.176 32.500 0.032 0.000 0.712 23 K HN 0.304 nan 8.250 nan 0.000 0.441 24 A N 1.004 123.829 122.820 0.009 0.000 1.883 24 A HA -0.147 4.173 4.320 0.000 0.000 0.217 24 A C 2.408 179.989 177.584 -0.004 0.000 1.186 24 A CA 1.610 53.649 52.037 0.003 0.000 0.624 24 A CB -0.763 18.240 19.000 0.006 0.000 0.822 24 A HN 0.087 nan 8.150 nan 0.000 0.444 25 V N -0.201 119.710 119.914 -0.005 0.000 2.295 25 V HA -0.213 3.907 4.120 0.000 0.000 0.246 25 V C 2.524 178.599 176.094 -0.032 0.000 1.049 25 V CA 1.764 64.056 62.300 -0.013 0.000 1.024 25 V CB -0.707 31.114 31.823 -0.004 0.000 0.648 25 V HN 0.472 nan 8.190 nan 0.000 0.447 26 L N -0.399 120.794 121.223 -0.050 0.000 2.017 26 L HA -0.183 4.157 4.340 0.000 0.000 0.208 26 L C 2.527 179.364 176.870 -0.056 0.000 1.073 26 L CA 1.768 56.555 54.840 -0.088 0.000 0.745 26 L CB -1.439 40.538 42.059 -0.136 0.000 0.894 26 L HN 0.405 nan 8.230 nan 0.000 0.432 27 Q N -1.039 118.742 119.800 -0.031 0.000 2.077 27 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 27 Q C 2.178 178.166 176.000 -0.019 0.000 0.989 27 Q CA 2.019 57.812 55.803 -0.018 0.000 0.853 27 Q CB -0.272 28.462 28.738 -0.007 0.000 0.907 27 Q HN 0.569 nan 8.270 nan 0.000 0.418 28 A N 0.527 123.336 122.820 -0.019 0.000 2.070 28 A HA -0.048 4.272 4.320 0.000 0.000 0.220 28 A C 2.010 179.581 177.584 -0.022 0.000 1.159 28 A CA 1.439 53.466 52.037 -0.017 0.000 0.656 28 A CB -0.380 18.611 19.000 -0.015 0.000 0.800 28 A HN 0.390 nan 8.150 nan 0.000 0.453 29 A N -1.743 121.059 122.820 -0.030 0.000 2.251 29 A HA 0.432 4.752 4.320 0.000 0.000 0.209 29 A C 1.678 179.244 177.584 -0.030 0.000 1.187 29 A CA 1.039 53.055 52.037 -0.034 0.000 0.823 29 A CB -0.921 18.051 19.000 -0.046 0.000 0.846 29 A HN 1.822 nan 8.150 nan 0.000 0.486 30 G N -1.148 107.637 108.800 -0.025 0.000 2.143 30 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 30 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 30 G C 0.117 175.005 174.900 -0.019 0.000 0.991 30 G CA 0.205 45.294 45.100 -0.018 0.000 0.689 30 G HN 0.786 nan 8.290 nan 0.000 0.522 31 V N 1.433 121.328 119.914 -0.031 0.000 2.461 31 V HA 0.334 4.454 4.120 0.000 0.000 0.275 31 V C 0.772 176.859 176.094 -0.012 0.000 1.047 31 V CA -0.838 61.441 62.300 -0.035 0.000 0.955 31 V CB 1.499 33.268 31.823 -0.090 0.000 0.988 31 V HN 0.331 nan 8.190 nan 0.000 0.471 32 E N 5.429 125.635 120.200 0.009 0.000 2.383 32 E HA 0.223 4.573 4.350 0.000 0.000 0.264 32 E C -2.298 174.330 176.600 0.048 0.000 1.050 32 E CA -1.585 54.830 56.400 0.025 0.000 0.896 32 E CB 0.574 30.290 29.700 0.028 0.000 0.982 32 E HN 0.464 nan 8.360 nan 0.000 0.424 33 P HA 0.110 nan 4.420 nan 0.000 0.276 33 P C -0.685 176.667 177.300 0.087 0.000 1.235 33 P CA 0.096 63.237 63.100 0.068 0.000 0.772 33 P CB 0.570 32.297 31.700 0.046 0.000 0.871 34 E N 2.656 122.937 120.200 0.135 0.000 2.437 34 E HA 0.056 4.406 4.350 0.000 0.000 0.238 34 E C 0.582 177.219 176.600 0.063 0.000 0.969 34 E CA -0.422 56.037 56.400 0.098 0.000 0.759 34 E CB 1.454 31.222 29.700 0.114 0.000 1.283 34 E HN 0.422 nan 8.360 nan 0.000 0.416 35 E N 3.138 123.361 120.200 0.038 0.000 2.058 35 E HA -0.204 4.146 4.350 0.000 0.000 0.194 35 E C 1.658 178.255 176.600 -0.005 0.000 0.997 35 E CA 1.990 58.405 56.400 0.024 0.000 0.801 35 E CB 0.051 29.762 29.700 0.018 0.000 0.746 35 E HN 0.486 nan 8.360 nan 0.000 0.450 36 A N 0.569 123.375 122.820 -0.024 0.000 1.940 36 A HA -0.199 4.121 4.320 0.000 0.000 0.219 36 A C 2.236 179.761 177.584 -0.098 0.000 1.176 36 A CA 1.832 53.839 52.037 -0.049 0.000 0.631 36 A CB -0.467 18.506 19.000 -0.046 0.000 0.814 36 A HN 0.262 nan 8.150 nan 0.000 0.446 37 R N -0.837 119.567 120.500 -0.159 0.000 2.093 37 R HA 0.144 4.484 4.340 0.000 0.000 0.224 37 R C 1.958 178.060 176.300 -0.331 0.000 1.101 37 R CA 1.106 56.993 56.100 -0.355 0.000 0.979 37 R CB -0.377 29.541 30.300 -0.637 0.000 0.877 37 R HN 0.540 nan 8.270 nan 0.000 0.441 38 I N 1.154 121.657 120.570 -0.111 0.000 2.142 38 I HA -0.304 3.866 4.170 0.000 0.000 0.240 38 I C 2.606 178.723 176.117 0.001 0.000 1.078 38 I CA 1.418 62.745 61.300 0.044 0.000 1.343 38 I CB -0.212 37.858 38.000 0.117 0.000 1.046 38 I HN 0.104 nan 8.210 nan 0.000 0.405 39 K N 0.992 121.382 120.400 -0.017 0.000 2.097 39 K HA -0.155 4.166 4.320 0.000 0.000 0.205 39 K C 2.213 178.794 176.600 -0.032 0.000 1.050 39 K CA 1.314 57.592 56.287 -0.015 0.000 0.938 39 K CB -0.091 32.401 32.500 -0.014 0.000 0.718 39 K HN 0.300 nan 8.250 nan 0.000 0.442 40 A N 1.866 124.649 122.820 -0.062 0.000 1.908 40 A HA -0.175 4.145 4.320 0.000 0.000 0.218 40 A C 2.061 179.608 177.584 -0.062 0.000 1.181 40 A CA 1.200 53.196 52.037 -0.069 0.000 0.627 40 A CB -0.671 18.268 19.000 -0.101 0.000 0.818 40 A HN 0.399 nan 8.150 nan 0.000 0.445 41 L N 0.211 121.392 121.223 -0.070 0.000 2.017 41 L HA -0.126 4.214 4.340 0.000 0.000 0.208 41 L C 2.446 179.312 176.870 -0.007 0.000 1.073 41 L CA 2.158 56.977 54.840 -0.034 0.000 0.745 41 L CB -0.830 41.232 42.059 0.005 0.000 0.894 41 L HN 0.271 nan 8.230 nan 0.000 0.432 42 V N 0.707 120.623 119.914 0.003 0.000 2.332 42 V HA -0.281 3.839 4.120 0.000 0.000 0.248 42 V C 2.996 179.089 176.094 -0.002 0.000 1.055 42 V CA 1.673 63.978 62.300 0.009 0.000 1.038 42 V CB -1.169 30.663 31.823 0.016 0.000 0.651 42 V HN 0.593 nan 8.190 nan 0.000 0.450 43 A N -0.018 122.795 122.820 -0.011 0.000 1.902 43 A HA -0.107 4.213 4.320 0.000 0.000 0.217 43 A C 2.431 180.005 177.584 -0.017 0.000 1.181 43 A CA 2.052 54.081 52.037 -0.013 0.000 0.623 43 A CB -0.823 18.166 19.000 -0.018 0.000 0.818 43 A HN 0.582 nan 8.150 nan 0.000 0.443 44 A N -1.114 121.693 122.820 -0.023 0.000 1.972 44 A HA 0.007 4.327 4.320 0.000 0.000 0.219 44 A C 1.805 179.376 177.584 -0.023 0.000 1.169 44 A CA 1.664 53.686 52.037 -0.026 0.000 0.635 44 A CB -0.340 18.640 19.000 -0.034 0.000 0.810 44 A HN 0.395 nan 8.150 nan 0.000 0.446 45 L N -0.567 120.645 121.223 -0.018 0.000 2.567 45 L HA 0.238 4.578 4.340 0.000 0.000 0.225 45 L C 0.547 177.410 176.870 -0.012 0.000 1.119 45 L CA 0.237 55.065 54.840 -0.019 0.000 0.871 45 L CB -0.762 41.288 42.059 -0.015 0.000 1.036 45 L HN 0.301 nan 8.230 nan 0.000 0.459 46 E N -0.444 119.751 120.200 -0.008 0.000 2.417 46 E HA 0.348 4.698 4.350 0.000 0.000 0.261 46 E C 1.357 177.953 176.600 -0.006 0.000 1.000 46 E CA 1.005 57.403 56.400 -0.003 0.000 0.919 46 E CB 0.095 29.794 29.700 -0.003 0.000 0.955 46 E HN 0.323 nan 8.360 nan 0.000 0.455 47 G N 2.537 111.336 108.800 -0.002 0.000 2.212 47 G HA2 -0.292 3.668 3.960 0.000 0.000 0.266 47 G HA3 -0.292 3.668 3.960 0.000 0.000 0.266 47 G C 0.235 175.130 174.900 -0.008 0.000 0.978 47 G CA 0.254 45.352 45.100 -0.003 0.000 0.632 47 G HN 0.503 nan 8.290 nan 0.000 0.537 48 V N 1.820 121.725 119.914 -0.015 0.000 2.508 48 V HA 0.277 4.397 4.120 0.000 0.000 0.281 48 V C 0.759 176.835 176.094 -0.029 0.000 1.041 48 V CA -0.527 61.758 62.300 -0.026 0.000 1.016 48 V CB 1.499 33.300 31.823 -0.037 0.000 0.984 48 V HN 0.404 nan 8.190 nan 0.000 0.478 49 N N 4.887 123.571 118.700 -0.027 0.000 2.448 49 N HA 0.182 4.922 4.740 0.000 0.000 0.250 49 N C 0.908 176.382 175.510 -0.060 0.000 1.136 49 N CA 0.101 53.137 53.050 -0.024 0.000 0.953 49 N CB 0.674 39.156 38.487 -0.009 0.000 1.251 49 N HN 0.632 nan 8.380 nan 0.000 0.502 50 I N 2.179 122.676 120.570 -0.122 0.000 2.286 50 I HA -0.273 3.897 4.170 0.000 0.000 0.248 50 I C 1.110 177.115 176.117 -0.187 0.000 1.115 50 I CA 1.182 62.332 61.300 -0.250 0.000 1.392 50 I CB 0.063 37.720 38.000 -0.571 0.000 1.065 50 I HN 0.415 nan 8.210 nan 0.000 0.418 51 D N 0.376 120.730 120.400 -0.077 0.000 2.144 51 D HA -0.175 4.465 4.640 0.000 0.000 0.199 51 D C 2.127 178.432 176.300 0.009 0.000 0.984 51 D CA 0.844 54.863 54.000 0.032 0.000 0.834 51 D CB -0.102 40.767 40.800 0.114 0.000 0.955 51 D HN 0.258 nan 8.370 nan 0.000 0.465 52 E N 0.433 120.630 120.200 -0.005 0.000 2.047 52 E HA -0.094 4.256 4.350 0.000 0.000 0.191 52 E C 2.439 179.029 176.600 -0.016 0.000 0.987 52 E CA 0.369 56.765 56.400 -0.006 0.000 0.799 52 E CB -0.332 29.365 29.700 -0.006 0.000 0.752 52 E HN 0.173 nan 8.360 nan 0.000 0.449 53 V N 1.857 121.751 119.914 -0.033 0.000 2.282 53 V HA -0.278 3.842 4.120 0.000 0.000 0.249 53 V C 2.464 178.540 176.094 -0.030 0.000 1.057 53 V CA 1.643 63.921 62.300 -0.038 0.000 1.032 53 V CB -0.456 31.331 31.823 -0.059 0.000 0.645 53 V HN 0.223 nan 8.190 nan 0.000 0.447 54 I N 0.363 120.914 120.570 -0.032 0.000 2.226 54 I HA -0.266 3.904 4.170 0.000 0.000 0.245 54 I C 2.679 178.797 176.117 0.003 0.000 1.100 54 I CA 2.039 63.332 61.300 -0.012 0.000 1.374 54 I CB -0.390 37.610 38.000 0.001 0.000 1.057 54 I HN 0.556 nan 8.210 nan 0.000 0.413 55 E N 1.528 121.731 120.200 0.005 0.000 2.204 55 E HA -0.243 4.107 4.350 0.000 0.000 0.194 55 E C 1.842 178.444 176.600 0.004 0.000 0.989 55 E CA 1.148 57.554 56.400 0.009 0.000 0.824 55 E CB -0.152 29.555 29.700 0.012 0.000 0.756 55 E HN 0.374 nan 8.360 nan 0.000 0.477 56 K N 0.267 120.666 120.400 -0.001 0.000 2.486 56 K HA 0.181 4.501 4.320 0.000 0.000 0.194 56 K C 0.680 177.279 176.600 -0.002 0.000 1.033 56 K CA 0.505 56.790 56.287 -0.003 0.000 1.004 56 K CB 0.129 32.625 32.500 -0.006 0.000 0.798 56 K HN 0.286 nan 8.250 nan 0.000 0.495 57 A N 0.297 123.116 122.820 -0.001 0.000 2.624 57 A HA -0.183 4.137 4.320 0.000 0.000 0.302 57 A C 0.280 177.865 177.584 0.002 0.000 1.504 57 A CA 1.067 53.106 52.037 0.003 0.000 0.804 57 A CB -1.766 17.239 19.000 0.007 0.000 1.020 57 A HN 0.415 nan 8.150 nan 0.000 0.444 58 A N 0.000 122.819 122.820 -0.002 0.000 2.254 58 A HA 0.000 4.320 4.320 0.000 0.000 0.244 58 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 58 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486