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 2hot_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRPRTAFSSE QLARLKREFN ENRYLTERRR QQLSSELGLN EAQVKGWFKN DATA SEQUENCE MRAKIKKS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.009 0.000 0.988 2 K CA 0.000 56.293 56.287 0.009 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 R N 2.453 122.962 120.500 0.014 0.000 2.449 3 R HA 0.177 4.517 4.340 0.000 0.000 0.296 3 R C -2.068 174.236 176.300 0.007 0.000 1.047 3 R CA -0.900 55.209 56.100 0.014 0.000 1.018 3 R CB 0.139 30.454 30.300 0.025 0.000 0.962 3 R HN 0.258 nan 8.270 nan 0.000 0.428 4 P HA 0.022 nan 4.420 nan 0.000 0.267 4 P C -0.822 176.464 177.300 -0.023 0.000 1.200 4 P CA 0.083 63.175 63.100 -0.013 0.000 0.772 4 P CB 0.515 32.204 31.700 -0.017 0.000 0.855 5 R N 0.700 121.179 120.500 -0.035 0.000 2.390 5 R HA 0.465 4.805 4.340 0.000 0.000 0.291 5 R C 0.491 176.727 176.300 -0.106 0.000 1.070 5 R CA -0.220 55.844 56.100 -0.060 0.000 1.014 5 R CB 0.848 31.119 30.300 -0.049 0.000 1.007 5 R HN 0.443 nan 8.270 nan 0.000 0.466 6 T N 0.177 114.617 114.554 -0.191 0.000 2.927 6 T HA 0.666 5.016 4.350 0.000 0.000 0.286 6 T C -1.061 173.406 174.700 -0.387 0.000 1.040 6 T CA -0.565 61.376 62.100 -0.265 0.000 1.010 6 T CB 1.499 70.192 68.868 -0.291 0.000 1.177 6 T HN 0.650 nan 8.240 nan 0.000 0.546 7 A N 1.783 124.399 122.820 -0.340 0.000 2.330 7 A HA 0.760 5.080 4.320 0.000 0.000 0.327 7 A C -1.131 176.238 177.584 -0.358 0.000 1.155 7 A CA -0.588 51.255 52.037 -0.323 0.000 0.803 7 A CB 0.315 19.235 19.000 -0.134 0.000 1.208 7 A HN 0.650 nan 8.150 nan 0.000 0.477 8 F N 1.687 121.637 119.950 -0.001 0.000 2.394 8 F HA 0.431 4.958 4.527 0.000 0.000 0.340 8 F C 1.411 177.191 175.800 -0.032 0.000 1.105 8 F CA -0.166 57.814 58.000 -0.033 0.000 1.124 8 F CB 1.363 40.318 39.000 -0.075 0.000 1.145 8 F HN 0.627 nan 8.300 nan 0.000 0.505 9 S N 0.397 116.180 115.700 0.138 0.000 2.608 9 S HA 0.100 4.570 4.470 0.000 0.000 0.261 9 S C 1.278 175.910 174.600 0.053 0.000 1.314 9 S CA -0.164 58.075 58.200 0.065 0.000 0.992 9 S CB 0.968 64.191 63.200 0.038 0.000 0.935 9 S HN 0.747 nan 8.310 nan 0.000 0.564 10 S N -0.221 115.496 115.700 0.028 0.000 2.399 10 S HA -0.206 4.264 4.470 0.000 0.000 0.231 10 S C 1.622 176.214 174.600 -0.013 0.000 1.022 10 S CA 1.171 59.378 58.200 0.012 0.000 0.983 10 S CB -0.758 62.448 63.200 0.010 0.000 0.803 10 S HN 0.878 nan 8.310 nan 0.000 0.480 11 E N 1.190 121.382 120.200 -0.013 0.000 2.107 11 E HA -0.151 4.199 4.350 0.000 0.000 0.191 11 E C 2.301 178.863 176.600 -0.063 0.000 0.982 11 E CA 0.922 57.303 56.400 -0.030 0.000 0.809 11 E CB -0.187 29.502 29.700 -0.018 0.000 0.756 11 E HN 0.710 nan 8.360 nan 0.000 0.459 12 Q N 0.218 119.982 119.800 -0.060 0.000 2.084 12 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 12 Q C 2.410 178.239 176.000 -0.285 0.000 0.978 12 Q CA 1.334 57.058 55.803 -0.131 0.000 0.844 12 Q CB -0.047 28.666 28.738 -0.042 0.000 0.898 12 Q HN 0.350 nan 8.270 nan 0.000 0.426 13 L N 0.172 121.261 121.223 -0.222 0.000 2.046 13 L HA -0.205 4.135 4.340 0.000 0.000 0.208 13 L C 2.536 179.271 176.870 -0.225 0.000 1.077 13 L CA 1.002 55.674 54.840 -0.280 0.000 0.747 13 L CB -0.634 41.382 42.059 -0.072 0.000 0.896 13 L HN 0.234 nan 8.230 nan 0.000 0.432 14 A N 0.137 122.881 122.820 -0.126 0.000 1.908 14 A HA -0.272 4.048 4.320 0.000 0.000 0.218 14 A C 2.347 179.867 177.584 -0.107 0.000 1.181 14 A CA 2.042 54.028 52.037 -0.084 0.000 0.627 14 A CB -0.498 18.474 19.000 -0.047 0.000 0.818 14 A HN 0.298 nan 8.150 nan 0.000 0.445 15 R N -0.064 120.353 120.500 -0.138 0.000 2.075 15 R HA 0.033 4.373 4.340 0.000 0.000 0.232 15 R C 1.885 178.075 176.300 -0.184 0.000 1.126 15 R CA 1.557 57.580 56.100 -0.127 0.000 0.963 15 R CB -0.873 29.358 30.300 -0.115 0.000 0.858 15 R HN 0.495 nan 8.270 nan 0.000 0.435 16 L N 0.282 121.263 121.223 -0.402 0.000 2.042 16 L HA -0.165 4.175 4.340 0.000 0.000 0.210 16 L C 2.346 178.950 176.870 -0.443 0.000 1.076 16 L CA 1.726 56.161 54.840 -0.676 0.000 0.749 16 L CB -0.343 40.710 42.059 -1.675 0.000 0.893 16 L HN 0.175 nan 8.230 nan 0.000 0.432 17 K N -0.432 119.818 120.400 -0.250 0.000 2.103 17 K HA -0.165 4.155 4.320 0.000 0.000 0.204 17 K C 2.241 178.910 176.600 0.115 0.000 1.052 17 K CA 0.892 57.225 56.287 0.075 0.000 0.945 17 K CB -0.124 32.416 32.500 0.066 0.000 0.722 17 K HN 0.210 nan 8.250 nan 0.000 0.443 18 R N 1.292 121.816 120.500 0.039 0.000 2.096 18 R HA -0.141 4.199 4.340 0.000 0.000 0.235 18 R C 1.564 177.920 176.300 0.094 0.000 1.127 18 R CA 1.413 57.546 56.100 0.055 0.000 0.968 18 R CB 0.066 30.377 30.300 0.017 0.000 0.861 18 R HN 0.085 nan 8.270 nan 0.000 0.440 19 E N 0.269 120.543 120.200 0.122 0.000 2.047 19 E HA -0.185 4.166 4.350 0.000 0.000 0.191 19 E C 1.725 178.502 176.600 0.295 0.000 0.987 19 E CA 0.966 57.494 56.400 0.214 0.000 0.799 19 E CB -0.476 29.413 29.700 0.315 0.000 0.752 19 E HN 0.335 nan 8.360 nan 0.000 0.449 20 F N 2.497 122.510 119.950 0.105 0.000 2.202 20 F HA -0.224 4.303 4.527 0.000 0.000 0.301 20 F C 1.987 177.814 175.800 0.045 0.000 1.082 20 F CA 1.668 59.683 58.000 0.025 0.000 1.313 20 F CB -0.162 38.762 39.000 -0.126 0.000 1.024 20 F HN 0.008 nan 8.300 nan 0.000 0.495 21 N N -0.245 118.546 118.700 0.151 0.000 2.453 21 N HA -0.145 4.595 4.740 0.000 0.000 0.183 21 N C 1.549 177.058 175.510 -0.002 0.000 1.041 21 N CA 1.177 54.262 53.050 0.059 0.000 0.900 21 N CB -0.049 38.494 38.487 0.093 0.000 0.961 21 N HN 0.265 nan 8.380 nan 0.000 0.443 22 E N -0.663 119.548 120.200 0.018 0.000 2.127 22 E HA 0.084 4.434 4.350 0.000 0.000 0.191 22 E C -0.183 176.413 176.600 -0.007 0.000 0.964 22 E CA 0.508 56.917 56.400 0.015 0.000 0.832 22 E CB -0.000 29.727 29.700 0.045 0.000 0.790 22 E HN 0.216 nan 8.360 nan 0.000 0.465 23 N N -0.071 118.626 118.700 -0.005 0.000 2.537 23 N HA 0.125 4.865 4.740 0.000 0.000 0.281 23 N C -0.268 175.223 175.510 -0.031 0.000 1.097 23 N CA -0.149 52.904 53.050 0.005 0.000 0.964 23 N CB 1.106 39.638 38.487 0.075 0.000 1.588 23 N HN -0.184 nan 8.380 nan 0.000 0.511 24 R N 1.708 122.051 120.500 -0.262 0.000 2.323 24 R HA 0.098 4.438 4.340 0.000 0.000 0.198 24 R C -0.352 175.805 176.300 -0.238 0.000 0.988 24 R CA 0.698 56.452 56.100 -0.577 0.000 1.041 24 R CB 0.088 29.859 30.300 -0.882 0.000 0.926 24 R HN 0.437 nan 8.270 nan 0.000 0.476 25 Y N -0.212 120.173 120.300 0.141 0.000 2.462 25 Y HA 0.387 4.937 4.550 0.000 0.000 0.346 25 Y C -0.188 175.676 175.900 -0.060 0.000 0.976 25 Y CA -0.901 57.246 58.100 0.078 0.000 1.044 25 Y CB 1.704 40.179 38.460 0.026 0.000 1.230 25 Y HN -0.198 nan 8.280 nan 0.000 0.455 26 L N 3.606 124.802 121.223 -0.045 0.000 2.287 26 L HA 0.448 4.788 4.340 0.000 0.000 0.287 26 L C 0.303 177.129 176.870 -0.073 0.000 1.022 26 L CA -0.739 53.975 54.840 -0.211 0.000 0.814 26 L CB 1.593 43.375 42.059 -0.462 0.000 1.217 26 L HN 0.807 nan 8.230 nan 0.000 0.420 27 T N -1.676 112.846 114.554 -0.052 0.000 2.726 27 T HA 0.030 4.380 4.350 0.000 0.000 0.294 27 T C 0.990 175.662 174.700 -0.047 0.000 1.013 27 T CA -0.363 61.716 62.100 -0.033 0.000 0.996 27 T CB 1.196 70.050 68.868 -0.023 0.000 1.016 27 T HN 0.737 nan 8.240 nan 0.000 0.529 28 E N 0.377 120.560 120.200 -0.029 0.000 2.038 28 E HA -0.247 4.103 4.350 0.000 0.000 0.195 28 E C 2.371 178.954 176.600 -0.028 0.000 1.000 28 E CA 1.125 57.510 56.400 -0.025 0.000 0.803 28 E CB -0.141 29.551 29.700 -0.014 0.000 0.750 28 E HN 0.701 nan 8.360 nan 0.000 0.448 29 R N 0.603 121.089 120.500 -0.023 0.000 2.094 29 R HA -0.219 4.121 4.340 0.000 0.000 0.239 29 R C 2.606 178.889 176.300 -0.028 0.000 1.137 29 R CA 2.040 58.128 56.100 -0.020 0.000 0.943 29 R CB -0.336 29.955 30.300 -0.015 0.000 0.850 29 R HN 0.085 nan 8.270 nan 0.000 0.433 30 R N 0.166 120.642 120.500 -0.038 0.000 2.091 30 R HA -0.165 4.175 4.340 0.000 0.000 0.238 30 R C 2.581 178.837 176.300 -0.074 0.000 1.136 30 R CA 1.968 58.037 56.100 -0.052 0.000 0.959 30 R CB -0.229 30.033 30.300 -0.063 0.000 0.856 30 R HN 0.249 nan 8.270 nan 0.000 0.437 31 R N 0.279 120.725 120.500 -0.090 0.000 2.075 31 R HA -0.151 4.189 4.340 0.000 0.000 0.232 31 R C 2.148 178.423 176.300 -0.041 0.000 1.126 31 R CA 1.845 57.892 56.100 -0.090 0.000 0.963 31 R CB -0.058 30.191 30.300 -0.086 0.000 0.858 31 R HN 0.376 nan 8.270 nan 0.000 0.435 32 Q N 0.032 119.816 119.800 -0.028 0.000 2.050 32 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 32 Q C 2.267 178.260 176.000 -0.012 0.000 0.980 32 Q CA 1.897 57.691 55.803 -0.014 0.000 0.840 32 Q CB -0.076 28.656 28.738 -0.010 0.000 0.898 32 Q HN 0.488 nan 8.270 nan 0.000 0.424 33 Q N 0.048 119.838 119.800 -0.016 0.000 2.050 33 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 33 Q C 2.104 178.097 176.000 -0.012 0.000 0.980 33 Q CA 0.990 56.786 55.803 -0.012 0.000 0.840 33 Q CB -0.107 28.624 28.738 -0.012 0.000 0.898 33 Q HN 0.232 nan 8.270 nan 0.000 0.424 34 L N 0.236 121.448 121.223 -0.018 0.000 2.093 34 L HA -0.104 4.236 4.340 0.000 0.000 0.208 34 L C 2.078 178.940 176.870 -0.014 0.000 1.085 34 L CA 1.699 56.529 54.840 -0.015 0.000 0.755 34 L CB -0.446 41.605 42.059 -0.014 0.000 0.904 34 L HN 0.020 nan 8.230 nan 0.000 0.435 35 S N -1.346 114.349 115.700 -0.008 0.000 2.368 35 S HA -0.181 4.289 4.470 0.000 0.000 0.224 35 S C 2.102 176.706 174.600 0.008 0.000 1.029 35 S CA 1.340 59.544 58.200 0.007 0.000 0.988 35 S CB -0.467 62.743 63.200 0.017 0.000 0.838 35 S HN 0.637 nan 8.310 nan 0.000 0.462 36 S N 1.458 117.159 115.700 0.003 0.000 2.368 36 S HA -0.120 4.350 4.470 0.000 0.000 0.224 36 S C 1.768 176.368 174.600 0.001 0.000 1.029 36 S CA 1.154 59.355 58.200 0.003 0.000 0.988 36 S CB -0.318 62.883 63.200 0.001 0.000 0.838 36 S HN 0.538 nan 8.310 nan 0.000 0.462 37 E N 0.405 120.602 120.200 -0.004 0.000 2.106 37 E HA -0.004 4.346 4.350 0.000 0.000 0.192 37 E C 1.867 178.461 176.600 -0.009 0.000 0.984 37 E CA 1.197 57.593 56.400 -0.007 0.000 0.806 37 E CB -0.145 29.549 29.700 -0.010 0.000 0.750 37 E HN 0.515 nan 8.360 nan 0.000 0.458 38 L N -0.684 120.531 121.223 -0.012 0.000 2.509 38 L HA 0.160 4.500 4.340 0.000 0.000 0.222 38 L C 1.213 178.089 176.870 0.010 0.000 1.123 38 L CA 0.318 55.150 54.840 -0.013 0.000 0.856 38 L CB -0.018 42.018 42.059 -0.039 0.000 0.985 38 L HN 0.271 nan 8.230 nan 0.000 0.456 39 G N 1.288 110.097 108.800 0.014 0.000 2.198 39 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 39 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 39 G C -0.124 174.801 174.900 0.041 0.000 1.042 39 G CA -0.015 45.098 45.100 0.023 0.000 0.791 39 G HN 0.231 nan 8.290 nan 0.000 0.502 40 L N -0.118 121.135 121.223 0.051 0.000 2.334 40 L HA 0.442 4.782 4.340 0.000 0.000 0.273 40 L C 0.684 177.598 176.870 0.074 0.000 1.013 40 L CA -1.195 53.698 54.840 0.088 0.000 0.816 40 L CB 1.479 43.611 42.059 0.121 0.000 1.278 40 L HN 0.194 nan 8.230 nan 0.000 0.431 41 N N 1.673 120.423 118.700 0.084 0.000 2.458 41 N HA -0.055 4.685 4.740 0.000 0.000 0.258 41 N C 0.766 176.324 175.510 0.080 0.000 1.219 41 N CA 0.350 53.441 53.050 0.070 0.000 0.902 41 N CB 1.068 39.594 38.487 0.065 0.000 1.076 41 N HN 0.654 nan 8.380 nan 0.000 0.455 42 E N 2.415 122.649 120.200 0.057 0.000 2.171 42 E HA -0.230 4.120 4.350 0.000 0.000 0.197 42 E C 1.452 178.097 176.600 0.075 0.000 0.997 42 E CA 1.502 57.934 56.400 0.052 0.000 0.810 42 E CB -0.021 29.697 29.700 0.031 0.000 0.738 42 E HN 0.719 nan 8.360 nan 0.000 0.467 43 A N 0.995 123.863 122.820 0.080 0.000 1.969 43 A HA -0.185 4.135 4.320 0.000 0.000 0.218 43 A C 2.061 179.733 177.584 0.146 0.000 1.169 43 A CA 0.962 53.057 52.037 0.096 0.000 0.635 43 A CB -0.111 18.934 19.000 0.076 0.000 0.810 43 A HN 0.109 nan 8.150 nan 0.000 0.445 44 Q N -0.311 119.595 119.800 0.176 0.000 2.083 44 Q HA -0.070 4.271 4.340 0.000 0.000 0.198 44 Q C 2.328 178.533 176.000 0.343 0.000 0.969 44 Q CA 1.471 57.447 55.803 0.289 0.000 0.838 44 Q CB -0.637 28.298 28.738 0.327 0.000 0.900 44 Q HN 0.494 nan 8.270 nan 0.000 0.436 45 V N 2.541 122.593 119.914 0.231 0.000 2.261 45 V HA -0.300 3.820 4.120 0.000 0.000 0.246 45 V C 2.440 178.724 176.094 0.316 0.000 1.047 45 V CA 2.409 64.836 62.300 0.212 0.000 1.015 45 V CB -0.677 31.206 31.823 0.101 0.000 0.642 45 V HN 0.482 nan 8.190 nan 0.000 0.446 46 K N 0.933 121.453 120.400 0.200 0.000 2.148 46 K HA -0.019 4.301 4.320 0.000 0.000 0.204 46 K C 2.136 178.886 176.600 0.251 0.000 1.050 46 K CA 1.639 58.038 56.287 0.186 0.000 0.942 46 K CB -0.725 31.831 32.500 0.093 0.000 0.724 46 K HN 0.378 nan 8.250 nan 0.000 0.446 47 G N 0.849 109.796 108.800 0.244 0.000 2.408 47 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 47 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 47 G C 1.188 176.236 174.900 0.247 0.000 1.150 47 G CA 0.467 45.699 45.100 0.219 0.000 0.776 47 G HN 0.577 nan 8.290 nan 0.000 0.542 48 W N 0.689 122.072 121.300 0.139 0.000 2.379 48 W HA 0.077 4.737 4.660 0.000 0.000 0.307 48 W C 2.187 178.678 176.519 -0.046 0.000 1.200 48 W CA 1.120 58.478 57.345 0.021 0.000 1.297 48 W CB -0.299 29.069 29.460 -0.152 0.000 1.140 48 W HN 0.137 nan 8.180 nan 0.000 0.507 49 F N 1.089 121.179 119.950 0.232 0.000 2.095 49 F HA -0.250 4.277 4.527 0.000 0.000 0.298 49 F C 2.703 178.461 175.800 -0.069 0.000 1.104 49 F CA 2.359 60.422 58.000 0.105 0.000 1.232 49 F CB -0.856 38.299 39.000 0.259 0.000 0.987 49 F HN -0.199 nan 8.300 nan 0.000 0.475 50 K N 0.684 121.183 120.400 0.166 0.000 2.020 50 K HA -0.265 4.055 4.320 0.000 0.000 0.212 50 K C 1.701 178.265 176.600 -0.060 0.000 1.050 50 K CA 2.312 58.636 56.287 0.063 0.000 0.929 50 K CB -0.443 32.108 32.500 0.086 0.000 0.714 50 K HN 0.311 nan 8.250 nan 0.000 0.443 51 N N -0.045 118.575 118.700 -0.133 0.000 2.120 51 N HA -0.172 4.568 4.740 0.000 0.000 0.188 51 N C 1.810 177.084 175.510 -0.393 0.000 1.024 51 N CA 1.410 54.328 53.050 -0.220 0.000 0.852 51 N CB -0.100 38.267 38.487 -0.201 0.000 1.003 51 N HN 0.152 nan 8.380 nan 0.000 0.424 52 M N 1.193 120.367 119.600 -0.711 0.000 2.159 52 M HA -0.068 4.412 4.480 0.000 0.000 0.263 52 M C 1.686 177.701 176.300 -0.475 0.000 1.063 52 M CA 1.467 56.194 55.300 -0.955 0.000 1.110 52 M CB 0.049 31.445 32.600 -2.007 0.000 1.374 52 M HN -0.005 nan 8.290 nan 0.000 0.411 53 R N -0.700 119.681 120.500 -0.198 0.000 2.096 53 R HA -0.073 4.267 4.340 0.000 0.000 0.235 53 R C 2.161 178.433 176.300 -0.047 0.000 1.127 53 R CA 1.383 57.482 56.100 -0.001 0.000 0.968 53 R CB -0.663 29.628 30.300 -0.014 0.000 0.861 53 R HN 0.498 nan 8.270 nan 0.000 0.440 54 A N 1.315 124.082 122.820 -0.088 0.000 1.897 54 A HA -0.139 4.181 4.320 0.000 0.000 0.215 54 A C 2.053 179.591 177.584 -0.078 0.000 1.181 54 A CA 1.026 53.025 52.037 -0.064 0.000 0.620 54 A CB -0.289 18.676 19.000 -0.059 0.000 0.821 54 A HN 0.141 nan 8.150 nan 0.000 0.443 55 K N -0.181 120.141 120.400 -0.131 0.000 2.063 55 K HA -0.130 4.190 4.320 0.000 0.000 0.208 55 K C 1.748 178.291 176.600 -0.095 0.000 1.048 55 K CA 1.578 57.788 56.287 -0.129 0.000 0.928 55 K CB -0.235 32.143 32.500 -0.202 0.000 0.713 55 K HN 0.415 nan 8.250 nan 0.000 0.442 56 I N 1.646 122.162 120.570 -0.090 0.000 2.353 56 I HA -0.182 3.988 4.170 0.000 0.000 0.248 56 I C 2.725 178.836 176.117 -0.009 0.000 1.119 56 I CA 1.526 62.807 61.300 -0.031 0.000 1.417 56 I CB -1.318 36.705 38.000 0.038 0.000 1.078 56 I HN 0.192 nan 8.210 nan 0.000 0.421 57 K N 1.371 121.765 120.400 -0.009 0.000 2.283 57 K HA -0.139 4.181 4.320 0.000 0.000 0.202 57 K C 2.061 178.657 176.600 -0.007 0.000 1.048 57 K CA 1.193 57.480 56.287 -0.000 0.000 0.948 57 K CB -0.518 31.985 32.500 0.006 0.000 0.742 57 K HN 0.417 nan 8.250 nan 0.000 0.458 58 K N 0.209 120.597 120.400 -0.019 0.000 2.099 58 K HA 0.094 4.414 4.320 0.000 0.000 0.203 58 K C 1.119 177.709 176.600 -0.018 0.000 1.047 58 K CA 0.601 56.876 56.287 -0.019 0.000 0.963 58 K CB 0.248 32.731 32.500 -0.028 0.000 0.759 58 K HN 0.284 nan 8.250 nan 0.000 0.451 59 S N 0.000 115.686 115.700 -0.024 0.000 2.498 59 S HA 0.000 4.470 4.470 0.000 0.000 0.327 59 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 59 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 59 S HN 0.000 nan 8.310 nan 0.000 0.517