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 2h1k_1_A DATA FIRST_RESID 3 DATA SEQUENCE RTRTAYTRAQ LLELEKEFLF NKYISRPRRV ELAVMLNLTE RHIKIWFQNR DATA SEQUENCE RMKWKKEE 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.308 176.300 0.013 0.000 0.893 3 R CA 0.000 56.117 56.100 0.028 0.000 0.921 3 R CB 0.000 30.328 30.300 0.046 0.000 0.687 4 T N -1.794 112.764 114.554 0.007 0.000 2.507 4 T HA 0.591 4.941 4.350 0.000 0.000 0.180 4 T C 0.468 175.150 174.700 -0.030 0.000 0.681 4 T CA 0.513 62.607 62.100 -0.011 0.000 1.959 4 T CB 0.384 69.244 68.868 -0.013 0.000 2.896 4 T HN 0.923 nan 8.240 nan 0.000 0.391 5 R N 0.939 121.404 120.500 -0.059 0.000 2.983 5 R HA 0.266 4.606 4.340 0.000 0.000 0.290 5 R C -1.463 174.739 176.300 -0.163 0.000 1.327 5 R CA -0.226 55.816 56.100 -0.096 0.000 1.062 5 R CB 1.139 31.397 30.300 -0.070 0.000 1.307 5 R HN 0.641 nan 8.270 nan 0.000 0.389 6 T N 2.168 116.554 114.554 -0.280 0.000 2.940 6 T HA 0.240 4.591 4.350 0.000 0.000 0.309 6 T C 0.150 174.554 174.700 -0.494 0.000 1.056 6 T CA 0.439 62.271 62.100 -0.446 0.000 1.137 6 T CB 1.016 69.399 68.868 -0.808 0.000 0.976 6 T HN 0.549 nan 8.240 nan 0.000 0.547 7 A N 3.770 126.345 122.820 -0.409 0.000 2.360 7 A HA 0.536 4.856 4.320 0.000 0.000 0.309 7 A C -0.614 176.811 177.584 -0.265 0.000 1.311 7 A CA -0.720 51.147 52.037 -0.284 0.000 0.805 7 A CB 0.047 18.969 19.000 -0.130 0.000 1.144 7 A HN 0.857 nan 8.150 nan 0.000 0.486 8 Y N 1.835 122.122 120.300 -0.021 0.000 2.610 8 Y HA 0.215 4.765 4.550 0.000 0.000 0.332 8 Y C 1.845 177.732 175.900 -0.023 0.000 1.201 8 Y CA 0.906 58.989 58.100 -0.028 0.000 1.465 8 Y CB 0.752 39.189 38.460 -0.038 0.000 1.283 8 Y HN 0.737 nan 8.280 nan 0.000 0.563 9 T N -0.675 113.959 114.554 0.133 0.000 2.828 9 T HA 0.311 4.661 4.350 0.000 0.000 0.290 9 T C 1.442 176.175 174.700 0.055 0.000 1.019 9 T CA -0.278 61.862 62.100 0.066 0.000 1.031 9 T CB 1.192 70.085 68.868 0.042 0.000 1.001 9 T HN 0.838 nan 8.240 nan 0.000 0.531 10 R N 0.455 120.975 120.500 0.032 0.000 2.152 10 R HA 0.188 4.528 4.340 0.000 0.000 0.232 10 R C 2.708 179.007 176.300 -0.001 0.000 1.117 10 R CA 1.938 58.050 56.100 0.019 0.000 0.981 10 R CB -1.779 28.530 30.300 0.016 0.000 0.870 10 R HN 0.976 nan 8.270 nan 0.000 0.451 11 A N 0.680 123.499 122.820 -0.002 0.000 1.897 11 A HA -0.166 4.154 4.320 0.000 0.000 0.215 11 A C 2.322 179.880 177.584 -0.043 0.000 1.181 11 A CA 1.431 53.457 52.037 -0.017 0.000 0.620 11 A CB -0.238 18.757 19.000 -0.009 0.000 0.821 11 A HN 0.665 nan 8.150 nan 0.000 0.443 12 Q N -0.315 119.462 119.800 -0.038 0.000 2.124 12 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 12 Q C 2.033 177.902 176.000 -0.219 0.000 0.977 12 Q CA 1.420 57.166 55.803 -0.095 0.000 0.850 12 Q CB -0.339 28.391 28.738 -0.014 0.000 0.901 12 Q HN 0.680 nan 8.270 nan 0.000 0.429 13 L N 0.175 121.301 121.223 -0.162 0.000 2.056 13 L HA -0.176 4.164 4.340 0.000 0.000 0.207 13 L C 2.297 179.064 176.870 -0.171 0.000 1.078 13 L CA 0.799 55.511 54.840 -0.213 0.000 0.749 13 L CB -0.498 41.532 42.059 -0.048 0.000 0.901 13 L HN 0.241 nan 8.230 nan 0.000 0.433 14 L N -0.422 120.747 121.223 -0.091 0.000 2.013 14 L HA -0.240 4.100 4.340 0.000 0.000 0.212 14 L C 2.824 179.646 176.870 -0.081 0.000 1.073 14 L CA 1.285 56.091 54.840 -0.057 0.000 0.753 14 L CB -0.574 41.466 42.059 -0.033 0.000 0.890 14 L HN 0.331 nan 8.230 nan 0.000 0.432 15 E N 0.068 120.198 120.200 -0.118 0.000 2.072 15 E HA -0.148 4.202 4.350 0.000 0.000 0.191 15 E C 2.367 178.862 176.600 -0.174 0.000 0.985 15 E CA 1.030 57.361 56.400 -0.116 0.000 0.801 15 E CB -0.206 29.427 29.700 -0.111 0.000 0.750 15 E HN 0.468 nan 8.360 nan 0.000 0.452 16 L N 1.243 122.236 121.223 -0.383 0.000 2.046 16 L HA -0.180 4.160 4.340 0.000 0.000 0.208 16 L C 2.405 179.031 176.870 -0.408 0.000 1.077 16 L CA 1.084 55.514 54.840 -0.683 0.000 0.747 16 L CB -0.307 40.756 42.059 -1.659 0.000 0.896 16 L HN 0.006 nan 8.230 nan 0.000 0.432 17 E N 0.428 120.511 120.200 -0.196 0.000 2.110 17 E HA -0.206 4.144 4.350 0.000 0.000 0.193 17 E C 2.146 178.841 176.600 0.158 0.000 0.988 17 E CA 1.117 57.586 56.400 0.115 0.000 0.804 17 E CB -0.096 29.671 29.700 0.112 0.000 0.745 17 E HN 0.505 nan 8.360 nan 0.000 0.458 18 K N 0.657 121.101 120.400 0.073 0.000 2.057 18 K HA -0.174 4.146 4.320 0.000 0.000 0.207 18 K C 2.160 178.856 176.600 0.159 0.000 1.049 18 K CA 1.286 57.628 56.287 0.092 0.000 0.931 18 K CB -0.081 32.438 32.500 0.031 0.000 0.714 18 K HN -0.057 nan 8.250 nan 0.000 0.440 19 E N 0.622 120.929 120.200 0.178 0.000 2.204 19 E HA -0.172 4.178 4.350 0.000 0.000 0.195 19 E C 1.567 178.439 176.600 0.454 0.000 0.990 19 E CA 0.902 57.484 56.400 0.304 0.000 0.821 19 E CB -0.168 29.730 29.700 0.329 0.000 0.750 19 E HN 0.234 nan 8.360 nan 0.000 0.477 20 F N 0.471 120.569 119.950 0.246 0.000 2.146 20 F HA -0.022 4.505 4.527 0.000 0.000 0.298 20 F C 1.694 177.539 175.800 0.076 0.000 1.096 20 F CA 1.176 59.287 58.000 0.186 0.000 1.275 20 F CB -0.167 38.862 39.000 0.049 0.000 1.008 20 F HN 0.030 nan 8.300 nan 0.000 0.480 21 L N -1.171 120.096 121.223 0.074 0.000 2.191 21 L HA -0.214 4.126 4.340 0.000 0.000 0.212 21 L C 2.230 179.088 176.870 -0.020 0.000 1.103 21 L CA 1.335 56.152 54.840 -0.038 0.000 0.769 21 L CB -0.758 41.352 42.059 0.085 0.000 0.908 21 L HN 0.242 nan 8.230 nan 0.000 0.438 22 F N -0.444 119.467 119.950 -0.066 0.000 2.698 22 F HA 0.218 4.745 4.527 0.000 0.000 0.295 22 F C 0.590 176.349 175.800 -0.068 0.000 1.124 22 F CA 0.110 58.080 58.000 -0.051 0.000 1.426 22 F CB 0.462 39.457 39.000 -0.007 0.000 1.120 22 F HN -0.035 nan 8.300 nan 0.000 0.583 23 N N 0.572 119.212 118.700 -0.099 0.000 2.537 23 N HA 0.134 4.874 4.740 0.000 0.000 0.281 23 N C -0.034 175.409 175.510 -0.112 0.000 1.097 23 N CA -0.297 52.665 53.050 -0.146 0.000 0.964 23 N CB 1.895 40.398 38.487 0.027 0.000 1.588 23 N HN -0.121 nan 8.380 nan 0.000 0.511 24 K N 0.933 121.176 120.400 -0.261 0.000 2.211 24 K HA 0.134 4.454 4.320 0.000 0.000 0.201 24 K C -0.211 176.275 176.600 -0.190 0.000 1.052 24 K CA 0.944 56.979 56.287 -0.420 0.000 0.973 24 K CB 0.272 32.438 32.500 -0.557 0.000 0.766 24 K HN 0.457 nan 8.250 nan 0.000 0.466 25 Y N 0.110 120.408 120.300 -0.003 0.000 2.364 25 Y HA 0.402 4.952 4.550 0.000 0.000 0.340 25 Y C 0.027 175.827 175.900 -0.166 0.000 0.975 25 Y CA -0.940 57.143 58.100 -0.029 0.000 1.089 25 Y CB 1.574 40.011 38.460 -0.038 0.000 1.192 25 Y HN -0.158 nan 8.280 nan 0.000 0.454 26 I N 3.462 123.877 120.570 -0.259 0.000 2.385 26 I HA 0.366 4.536 4.170 0.000 0.000 0.294 26 I C -0.004 176.024 176.117 -0.149 0.000 0.988 26 I CA -0.396 60.701 61.300 -0.339 0.000 1.265 26 I CB 0.848 38.367 38.000 -0.801 0.000 1.388 26 I HN 0.783 nan 8.210 nan 0.000 0.480 27 S N 6.482 122.134 115.700 -0.079 0.000 2.617 27 S HA 0.280 4.750 4.470 0.000 0.000 0.269 27 S C 1.096 175.668 174.600 -0.045 0.000 1.292 27 S CA -0.588 57.588 58.200 -0.040 0.000 1.010 27 S CB 1.542 64.733 63.200 -0.016 0.000 0.944 27 S HN 0.828 nan 8.310 nan 0.000 0.536 28 R N 1.036 121.519 120.500 -0.027 0.000 2.127 28 R HA -0.045 4.295 4.340 0.000 0.000 0.238 28 R C -1.040 175.249 176.300 -0.018 0.000 1.134 28 R CA 1.392 57.479 56.100 -0.021 0.000 0.975 28 R CB -1.508 28.787 30.300 -0.010 0.000 0.865 28 R HN 0.553 nan 8.270 nan 0.000 0.447 29 P HA -0.134 nan 4.420 nan 0.000 0.216 29 P C 0.731 178.025 177.300 -0.011 0.000 1.153 29 P CA 1.220 64.315 63.100 -0.009 0.000 0.848 29 P CB -0.011 31.687 31.700 -0.003 0.000 0.787 30 R N -0.106 120.386 120.500 -0.014 0.000 2.115 30 R HA -0.019 4.321 4.340 0.000 0.000 0.226 30 R C 2.292 178.574 176.300 -0.030 0.000 1.100 30 R CA 1.371 57.462 56.100 -0.015 0.000 0.980 30 R CB -0.865 29.434 30.300 -0.001 0.000 0.875 30 R HN -0.067 nan 8.270 nan 0.000 0.445 31 R N -0.579 119.893 120.500 -0.048 0.000 2.073 31 R HA -0.060 4.280 4.340 0.000 0.000 0.234 31 R C 1.834 178.127 176.300 -0.012 0.000 1.134 31 R CA 1.702 57.776 56.100 -0.043 0.000 0.952 31 R CB -0.208 30.064 30.300 -0.047 0.000 0.850 31 R HN 0.139 nan 8.270 nan 0.000 0.433 32 V N 0.971 120.878 119.914 -0.011 0.000 2.427 32 V HA -0.194 3.926 4.120 0.000 0.000 0.248 32 V C 2.257 178.347 176.094 -0.007 0.000 1.051 32 V CA 2.062 64.359 62.300 -0.006 0.000 1.048 32 V CB -0.489 31.329 31.823 -0.007 0.000 0.666 32 V HN 0.479 nan 8.190 nan 0.000 0.456 33 E N -0.143 120.051 120.200 -0.010 0.000 2.110 33 E HA -0.247 4.103 4.350 0.000 0.000 0.193 33 E C 2.135 178.729 176.600 -0.011 0.000 0.988 33 E CA 1.236 57.630 56.400 -0.011 0.000 0.804 33 E CB -0.039 29.654 29.700 -0.013 0.000 0.745 33 E HN 0.444 nan 8.360 nan 0.000 0.458 34 L N 0.465 121.683 121.223 -0.009 0.000 2.131 34 L HA 0.073 4.413 4.340 0.000 0.000 0.206 34 L C 2.235 179.103 176.870 -0.003 0.000 1.087 34 L CA 1.683 56.518 54.840 -0.008 0.000 0.767 34 L CB -0.558 41.502 42.059 0.001 0.000 0.917 34 L HN 0.180 nan 8.230 nan 0.000 0.441 35 A N -1.160 121.663 122.820 0.006 0.000 1.883 35 A HA -0.174 4.146 4.320 0.000 0.000 0.217 35 A C 2.299 179.886 177.584 0.005 0.000 1.186 35 A CA 2.122 54.167 52.037 0.012 0.000 0.624 35 A CB -1.082 17.923 19.000 0.008 0.000 0.822 35 A HN 0.236 nan 8.150 nan 0.000 0.444 36 V N -0.092 119.821 119.914 -0.001 0.000 2.295 36 V HA -0.327 3.793 4.120 0.000 0.000 0.246 36 V C 2.628 178.721 176.094 -0.003 0.000 1.049 36 V CA 2.395 64.693 62.300 -0.003 0.000 1.024 36 V CB -0.636 31.184 31.823 -0.006 0.000 0.648 36 V HN 0.745 nan 8.190 nan 0.000 0.447 37 M N -0.597 118.998 119.600 -0.007 0.000 2.080 37 M HA -0.180 4.300 4.480 0.000 0.000 0.260 37 M C 1.825 178.120 176.300 -0.007 0.000 1.068 37 M CA 2.109 57.402 55.300 -0.010 0.000 1.109 37 M CB -0.093 32.497 32.600 -0.017 0.000 1.342 37 M HN 0.275 nan 8.290 nan 0.000 0.405 38 L N -0.148 121.072 121.223 -0.005 0.000 2.567 38 L HA 0.113 4.453 4.340 0.000 0.000 0.225 38 L C 0.429 177.315 176.870 0.026 0.000 1.119 38 L CA -0.190 54.652 54.840 0.002 0.000 0.871 38 L CB -0.516 41.535 42.059 -0.013 0.000 1.036 38 L HN 0.494 nan 8.230 nan 0.000 0.459 39 N N 1.239 119.953 118.700 0.023 0.000 2.663 39 N HA -0.182 4.559 4.740 0.000 0.000 0.263 39 N C -1.206 174.340 175.510 0.059 0.000 1.109 39 N CA 0.537 53.605 53.050 0.029 0.000 0.701 39 N CB -1.114 37.388 38.487 0.025 0.000 0.879 39 N HN 0.289 nan 8.380 nan 0.000 0.550 40 L N -0.294 120.966 121.223 0.061 0.000 2.403 40 L HA 0.591 4.931 4.340 0.000 0.000 0.253 40 L C 0.715 177.578 176.870 -0.013 0.000 1.045 40 L CA -1.014 53.889 54.840 0.106 0.000 0.845 40 L CB 1.882 44.083 42.059 0.236 0.000 1.447 40 L HN 0.083 nan 8.230 nan 0.000 0.411 41 T N -1.082 113.368 114.554 -0.173 0.000 2.874 41 T HA 0.131 4.481 4.350 0.000 0.000 0.281 41 T C 0.932 175.604 174.700 -0.046 0.000 0.994 41 T CA -0.489 61.505 62.100 -0.176 0.000 1.015 41 T CB 1.332 69.990 68.868 -0.350 0.000 1.028 41 T HN 0.564 nan 8.240 nan 0.000 0.523 42 E N 0.748 120.938 120.200 -0.018 0.000 2.204 42 E HA -0.164 4.186 4.350 0.000 0.000 0.195 42 E C 2.807 179.452 176.600 0.075 0.000 0.990 42 E CA 0.909 57.328 56.400 0.031 0.000 0.821 42 E CB -0.055 29.656 29.700 0.018 0.000 0.750 42 E HN 0.571 nan 8.360 nan 0.000 0.477 43 R N 1.018 121.550 120.500 0.053 0.000 2.073 43 R HA -0.173 4.168 4.340 0.000 0.000 0.234 43 R C 1.774 178.228 176.300 0.257 0.000 1.134 43 R CA 2.028 58.201 56.100 0.122 0.000 0.952 43 R CB -1.822 28.534 30.300 0.093 0.000 0.850 43 R HN 0.435 nan 8.270 nan 0.000 0.433 44 H N -0.156 119.008 119.070 0.156 0.000 2.319 44 H HA 0.002 4.558 4.556 0.000 0.000 0.299 44 H C 2.264 177.754 175.328 0.270 0.000 1.092 44 H CA 1.361 57.553 56.048 0.240 0.000 1.302 44 H CB -0.062 29.863 29.762 0.272 0.000 1.373 44 H HN 0.343 nan 8.280 nan 0.000 0.497 45 I N 0.724 121.498 120.570 0.340 0.000 2.353 45 I HA -0.219 3.951 4.170 0.000 0.000 0.248 45 I C 2.593 178.958 176.117 0.412 0.000 1.119 45 I CA 1.007 62.500 61.300 0.322 0.000 1.417 45 I CB -0.162 37.962 38.000 0.206 0.000 1.078 45 I HN 0.188 nan 8.210 nan 0.000 0.421 46 K N 1.257 121.826 120.400 0.281 0.000 2.148 46 K HA -0.169 4.151 4.320 0.000 0.000 0.204 46 K C 2.075 178.840 176.600 0.275 0.000 1.050 46 K CA 1.276 57.710 56.287 0.245 0.000 0.942 46 K CB 0.180 32.773 32.500 0.155 0.000 0.724 46 K HN 0.158 nan 8.250 nan 0.000 0.446 47 I N 0.108 120.841 120.570 0.271 0.000 2.286 47 I HA -0.195 3.975 4.170 0.000 0.000 0.245 47 I C 2.136 178.375 176.117 0.204 0.000 1.104 47 I CA 0.839 62.265 61.300 0.211 0.000 1.397 47 I CB -1.413 36.709 38.000 0.203 0.000 1.072 47 I HN 0.382 nan 8.210 nan 0.000 0.417 48 W N 1.285 122.632 121.300 0.078 0.000 2.342 48 W HA -0.267 4.393 4.660 0.000 0.000 0.297 48 W C 2.332 178.743 176.519 -0.180 0.000 1.213 48 W CA 1.555 58.856 57.345 -0.074 0.000 1.251 48 W CB -0.398 28.944 29.460 -0.198 0.000 1.136 48 W HN -0.041 nan 8.180 nan 0.000 0.526 49 F N 0.375 120.440 119.950 0.192 0.000 2.206 49 F HA -0.161 4.366 4.527 0.000 0.000 0.298 49 F C 2.561 178.276 175.800 -0.142 0.000 1.090 49 F CA 1.954 59.980 58.000 0.043 0.000 1.323 49 F CB -0.911 38.189 39.000 0.166 0.000 1.028 49 F HN -0.086 nan 8.300 nan 0.000 0.492 50 Q N -0.177 119.670 119.800 0.078 0.000 2.079 50 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 50 Q C 1.906 177.839 176.000 -0.112 0.000 0.974 50 Q CA 1.348 57.158 55.803 0.011 0.000 0.840 50 Q CB -0.235 28.540 28.738 0.061 0.000 0.898 50 Q HN 0.353 nan 8.270 nan 0.000 0.430 51 N N 0.417 118.993 118.700 -0.207 0.000 2.270 51 N HA -0.117 4.623 4.740 0.000 0.000 0.181 51 N C 1.702 176.936 175.510 -0.461 0.000 1.016 51 N CA 0.814 53.695 53.050 -0.281 0.000 0.870 51 N CB -0.099 38.215 38.487 -0.289 0.000 0.979 51 N HN 0.057 nan 8.380 nan 0.000 0.431 52 R N 1.746 121.765 120.500 -0.802 0.000 2.096 52 R HA 0.090 4.431 4.340 0.000 0.000 0.235 52 R C 2.060 178.001 176.300 -0.598 0.000 1.127 52 R CA 1.225 56.658 56.100 -1.112 0.000 0.968 52 R CB -0.127 28.897 30.300 -2.126 0.000 0.861 52 R HN 0.156 nan 8.270 nan 0.000 0.440 53 R N -0.861 119.467 120.500 -0.287 0.000 2.075 53 R HA -0.020 4.320 4.340 0.000 0.000 0.232 53 R C 2.106 178.456 176.300 0.083 0.000 1.126 53 R CA 1.489 57.610 56.100 0.036 0.000 0.963 53 R CB -0.232 30.070 30.300 0.004 0.000 0.858 53 R HN 0.210 nan 8.270 nan 0.000 0.435 54 M N 0.928 120.517 119.600 -0.019 0.000 2.149 54 M HA -0.171 4.309 4.480 0.000 0.000 0.261 54 M C 2.088 178.386 176.300 -0.002 0.000 1.064 54 M CA 1.503 56.804 55.300 0.003 0.000 1.102 54 M CB -0.689 31.892 32.600 -0.032 0.000 1.369 54 M HN 0.064 nan 8.290 nan 0.000 0.408 55 K N -1.234 119.131 120.400 -0.058 0.000 2.155 55 K HA -0.204 4.116 4.320 0.000 0.000 0.203 55 K C 2.043 178.675 176.600 0.052 0.000 1.052 55 K CA 0.980 57.235 56.287 -0.053 0.000 0.948 55 K CB -0.149 32.260 32.500 -0.151 0.000 0.728 55 K HN 0.367 nan 8.250 nan 0.000 0.448 56 W N 2.780 124.032 121.300 -0.081 0.000 2.418 56 W HA -0.139 4.521 4.660 0.000 0.000 0.292 56 W C 1.910 178.442 176.519 0.022 0.000 1.213 56 W CA 2.064 59.419 57.345 0.017 0.000 1.283 56 W CB 0.151 29.712 29.460 0.168 0.000 1.119 56 W HN 0.078 nan 8.180 nan 0.000 0.542 57 K N 0.008 120.495 120.400 0.145 0.000 2.155 57 K HA -0.057 4.263 4.320 0.000 0.000 0.203 57 K C 1.662 178.203 176.600 -0.099 0.000 1.052 57 K CA 1.501 57.772 56.287 -0.027 0.000 0.948 57 K CB -0.482 32.072 32.500 0.090 0.000 0.728 57 K HN 0.035 nan 8.250 nan 0.000 0.448 58 K N 0.434 120.800 120.400 -0.057 0.000 2.366 58 K HA -0.047 4.273 4.320 0.000 0.000 0.198 58 K C 2.486 179.027 176.600 -0.097 0.000 1.044 58 K CA 1.057 57.304 56.287 -0.067 0.000 0.973 58 K CB 0.002 32.477 32.500 -0.043 0.000 0.767 58 K HN 0.446 nan 8.250 nan 0.000 0.475 59 E N 1.704 121.825 120.200 -0.131 0.000 2.118 59 E HA -0.133 4.217 4.350 0.000 0.000 0.195 59 E C 1.043 177.549 176.600 -0.157 0.000 0.992 59 E CA 1.918 58.236 56.400 -0.136 0.000 0.804 59 E CB -0.431 29.176 29.700 -0.154 0.000 0.741 59 E HN 0.545 nan 8.360 nan 0.000 0.458 60 E N 0.000 120.068 120.200 -0.220 0.000 2.725 60 E HA 0.000 4.350 4.350 0.000 0.000 0.291 60 E CA 0.000 56.286 56.400 -0.190 0.000 0.976 60 E CB 0.000 29.576 29.700 -0.207 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440