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 3cff_1_S DATA FIRST_RESID 5 DATA SEQUENCE LTETMPFRMT MEGTVNGHHF KCTGKGEGNP FEGTQDMKIE VIEGGPLPFA DATA SEQUENCE FDILSTSC 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.994 176.870 0.206 0.000 1.165 5 L CA 0.000 54.920 54.840 0.133 0.000 0.813 5 L CB 0.000 42.104 42.059 0.075 0.000 0.961 6 T N -4.097 110.558 114.554 0.167 0.000 2.950 6 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 6 T C 0.550 175.381 174.700 0.220 0.000 1.035 6 T CA -0.804 61.402 62.100 0.176 0.000 1.028 6 T CB 2.234 71.162 68.868 0.100 0.000 1.109 6 T HN 0.686 nan 8.240 nan 0.000 0.514 7 E N 0.548 120.871 120.200 0.205 0.000 2.153 7 E HA -0.036 4.313 4.350 -0.000 0.000 0.194 7 E C 0.108 176.796 176.600 0.147 0.000 0.988 7 E CA 0.970 57.502 56.400 0.221 0.000 0.811 7 E CB -0.008 29.775 29.700 0.138 0.000 0.746 7 E HN 0.600 nan 8.360 nan 0.000 0.466 8 T N 1.354 115.969 114.554 0.101 0.000 2.772 8 T HA 0.438 4.787 4.350 -0.000 0.000 0.288 8 T C -0.592 174.149 174.700 0.069 0.000 0.994 8 T CA -0.445 61.700 62.100 0.073 0.000 0.951 8 T CB 1.170 70.067 68.868 0.049 0.000 0.933 8 T HN -0.105 nan 8.240 nan 0.000 0.447 9 M N 6.322 125.966 119.600 0.074 0.000 2.197 9 M HA 0.467 4.947 4.480 -0.000 0.000 0.301 9 M C -2.641 173.720 176.300 0.101 0.000 0.987 9 M CA -2.236 53.113 55.300 0.081 0.000 0.921 9 M CB 1.852 34.496 32.600 0.073 0.000 1.569 9 M HN 0.199 nan 8.290 nan 0.000 0.431 10 P HA 0.532 nan 4.420 nan 0.000 0.281 10 P C -1.538 175.822 177.300 0.101 0.000 1.249 10 P CA -0.179 62.913 63.100 -0.013 0.000 0.810 10 P CB 0.627 32.303 31.700 -0.040 0.000 1.008 11 F N -0.843 119.109 119.950 0.004 0.000 2.631 11 F HA 0.780 5.307 4.527 -0.000 0.000 0.308 11 F C -0.636 175.170 175.800 0.011 0.000 1.097 11 F CA -1.372 56.631 58.000 0.005 0.000 0.952 11 F CB 1.730 40.731 39.000 0.002 0.000 1.307 11 F HN 0.367 nan 8.300 nan 0.000 0.450 12 R N 3.539 124.174 120.500 0.226 0.000 2.795 12 R HA 0.845 5.185 4.340 -0.000 0.000 0.275 12 R C -1.655 174.762 176.300 0.196 0.000 0.981 12 R CA -1.049 55.138 56.100 0.145 0.000 0.917 12 R CB 2.594 32.929 30.300 0.059 0.000 1.202 12 R HN 0.968 nan 8.270 nan 0.000 0.469 13 M N 2.092 121.789 119.600 0.162 0.000 2.433 13 M HA 0.365 4.845 4.480 -0.000 0.000 0.290 13 M C -1.750 174.611 176.300 0.103 0.000 1.173 13 M CA -0.180 55.205 55.300 0.141 0.000 0.905 13 M CB 2.822 35.529 32.600 0.179 0.000 1.692 13 M HN 0.976 nan 8.290 nan 0.000 0.462 14 T N 2.398 116.999 114.554 0.079 0.000 2.841 14 T HA 0.746 5.096 4.350 -0.000 0.000 0.283 14 T C -0.744 173.990 174.700 0.057 0.000 1.000 14 T CA -0.762 61.376 62.100 0.065 0.000 0.977 14 T CB 2.021 70.916 68.868 0.044 0.000 0.979 14 T HN 0.867 nan 8.240 nan 0.000 0.446 15 M N 2.559 122.195 119.600 0.060 0.000 2.326 15 M HA 0.634 5.114 4.480 -0.000 0.000 0.292 15 M C -1.661 174.604 176.300 -0.059 0.000 1.081 15 M CA -0.462 54.863 55.300 0.042 0.000 0.919 15 M CB 2.106 34.789 32.600 0.137 0.000 1.634 15 M HN 0.898 nan 8.290 nan 0.000 0.451 16 E N 3.206 123.309 120.200 -0.161 0.000 2.272 16 E HA 0.880 5.230 4.350 -0.000 0.000 0.269 16 E C -1.306 174.995 176.600 -0.500 0.000 0.877 16 E CA -0.491 55.703 56.400 -0.345 0.000 0.755 16 E CB 2.268 31.876 29.700 -0.153 0.000 1.192 16 E HN 0.849 nan 8.360 nan 0.000 0.422 17 G N 1.138 109.357 108.800 -0.968 0.000 2.559 17 G HA2 0.562 4.521 3.960 -0.000 0.000 0.291 17 G HA3 0.562 4.521 3.960 -0.000 0.000 0.291 17 G C -1.321 173.250 174.900 -0.549 0.000 1.424 17 G CA -0.656 44.008 45.100 -0.727 0.000 0.786 17 G HN 0.459 nan 8.290 nan 0.000 0.485 18 T N 0.026 114.535 114.554 -0.075 0.000 2.879 18 T HA 0.597 4.947 4.350 -0.000 0.000 0.290 18 T C -0.935 173.864 174.700 0.165 0.000 0.993 18 T CA -0.375 61.798 62.100 0.121 0.000 0.975 18 T CB 1.764 70.683 68.868 0.086 0.000 0.981 18 T HN 0.556 nan 8.240 nan 0.000 0.439 19 V N 4.009 124.045 119.914 0.204 0.000 2.483 19 V HA 0.383 4.503 4.120 -0.000 0.000 0.297 19 V C 0.091 176.173 176.094 -0.020 0.000 1.027 19 V CA -1.015 61.239 62.300 -0.077 0.000 0.855 19 V CB 1.355 32.783 31.823 -0.659 0.000 0.995 19 V HN 0.991 nan 8.190 nan 0.000 0.424 20 N N 3.933 122.616 118.700 -0.027 0.000 2.721 20 N HA -0.217 4.522 4.740 -0.000 0.000 0.249 20 N C 1.158 176.721 175.510 0.088 0.000 1.072 20 N CA 1.893 54.955 53.050 0.018 0.000 0.710 20 N CB -0.992 37.496 38.487 0.002 0.000 0.993 20 N HN 1.504 nan 8.380 nan 0.000 0.547 21 G N -1.748 107.113 108.800 0.102 0.000 2.199 21 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.254 21 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.254 21 G C -0.117 174.895 174.900 0.187 0.000 0.982 21 G CA 0.535 45.707 45.100 0.120 0.000 0.632 21 G HN 0.859 nan 8.290 nan 0.000 0.529 22 H N 0.251 119.425 119.070 0.174 0.000 2.652 22 H HA 0.599 5.155 4.556 -0.001 0.000 0.298 22 H C 0.372 175.919 175.328 0.365 0.000 1.076 22 H CA -0.346 55.860 56.048 0.262 0.000 1.360 22 H CB 0.273 30.222 29.762 0.312 0.000 1.421 22 H HN 0.471 nan 8.280 nan 0.000 0.464 23 H N 5.425 124.403 119.070 -0.153 0.000 2.582 23 H HA 0.360 4.915 4.556 -0.001 0.000 0.345 23 H C -1.058 174.288 175.328 0.031 0.000 1.104 23 H CA -0.170 55.844 56.048 -0.056 0.000 1.390 23 H CB 0.241 29.936 29.762 -0.111 0.000 1.461 23 H HN 0.527 nan 8.280 nan 0.000 0.551 24 F N 0.921 120.466 119.950 -0.675 0.000 2.668 24 F HA 0.604 5.131 4.527 -0.001 0.000 0.309 24 F C -1.917 173.642 175.800 -0.402 0.000 1.117 24 F CA -1.215 56.588 58.000 -0.328 0.000 0.951 24 F CB 1.475 40.527 39.000 0.088 0.000 1.323 24 F HN 0.381 nan 8.300 nan 0.000 0.451 25 K N 1.848 122.225 120.400 -0.037 0.000 2.422 25 K HA 0.748 5.068 4.320 -0.000 0.000 0.251 25 K C -1.829 174.879 176.600 0.180 0.000 0.933 25 K CA -0.721 55.554 56.287 -0.021 0.000 0.798 25 K CB 2.400 34.896 32.500 -0.006 0.000 1.238 25 K HN 0.851 nan 8.250 nan 0.000 0.428 26 C N 0.967 120.375 119.300 0.178 0.000 2.707 26 C HA 0.689 5.149 4.460 -0.000 0.000 0.313 26 C C -0.005 175.063 174.990 0.130 0.000 1.209 26 C CA -0.549 58.587 59.018 0.197 0.000 1.635 26 C CB 1.784 29.702 27.740 0.298 0.000 2.206 26 C HN 0.941 nan 8.230 nan 0.000 0.485 27 T N -0.469 114.152 114.554 0.110 0.000 2.916 27 T HA 0.923 5.273 4.350 -0.000 0.000 0.292 27 T C -0.447 174.309 174.700 0.093 0.000 1.064 27 T CA -0.417 61.737 62.100 0.089 0.000 1.011 27 T CB 2.038 70.942 68.868 0.059 0.000 1.152 27 T HN 1.312 nan 8.240 nan 0.000 0.510 28 G N 0.643 109.499 108.800 0.093 0.000 2.698 28 G HA2 0.684 4.644 3.960 -0.000 0.000 0.293 28 G HA3 0.684 4.644 3.960 -0.000 0.000 0.293 28 G C -1.981 172.950 174.900 0.052 0.000 1.437 28 G CA -1.275 43.879 45.100 0.090 0.000 0.852 28 G HN 0.910 nan 8.290 nan 0.000 0.499 29 K N -0.154 120.229 120.400 -0.028 0.000 2.508 29 K HA 0.883 5.203 4.320 -0.000 0.000 0.260 29 K C -0.291 176.082 176.600 -0.378 0.000 0.949 29 K CA -1.045 55.134 56.287 -0.180 0.000 0.834 29 K CB 2.797 35.210 32.500 -0.146 0.000 1.365 29 K HN 1.112 nan 8.250 nan 0.000 0.437 30 G N 0.497 108.746 108.800 -0.918 0.000 2.619 30 G HA2 0.571 4.531 3.960 -0.000 0.000 0.305 30 G HA3 0.571 4.531 3.960 -0.000 0.000 0.305 30 G C -1.865 172.381 174.900 -1.090 0.000 1.330 30 G CA -0.767 43.722 45.100 -1.019 0.000 0.789 30 G HN 0.781 nan 8.290 nan 0.000 0.487 31 E N -1.588 118.296 120.200 -0.526 0.000 2.412 31 E HA 0.698 5.048 4.350 -0.000 0.000 0.279 31 E C -0.544 176.135 176.600 0.132 0.000 0.984 31 E CA -0.899 55.418 56.400 -0.138 0.000 0.788 31 E CB 1.954 31.596 29.700 -0.096 0.000 1.277 31 E HN 1.510 nan 8.360 nan 0.000 0.455 32 G N 0.589 109.489 108.800 0.167 0.000 2.559 32 G HA2 0.245 4.205 3.960 -0.000 0.000 0.291 32 G HA3 0.245 4.205 3.960 -0.000 0.000 0.291 32 G C -1.686 173.268 174.900 0.089 0.000 1.424 32 G CA -0.877 44.307 45.100 0.140 0.000 0.786 32 G HN 0.383 nan 8.290 nan 0.000 0.485 33 N N 0.715 119.456 118.700 0.068 0.000 2.500 33 N HA 0.389 5.128 4.740 -0.000 0.000 0.236 33 N C -1.596 173.914 175.510 -0.000 0.000 1.022 33 N CA -2.113 50.977 53.050 0.066 0.000 0.935 33 N CB 2.121 40.661 38.487 0.089 0.000 1.147 33 N HN -0.024 nan 8.380 nan 0.000 0.512 34 P HA -0.052 nan 4.420 nan 0.000 0.218 34 P C 0.519 177.563 177.300 -0.426 0.000 1.148 34 P CA 1.337 64.215 63.100 -0.370 0.000 0.822 34 P CB 0.071 31.357 31.700 -0.690 0.000 0.784 35 F N -1.142 118.819 119.950 0.019 0.000 2.698 35 F HA 0.140 4.666 4.527 -0.000 0.000 0.295 35 F C 2.229 178.037 175.800 0.013 0.000 1.124 35 F CA 0.353 58.361 58.000 0.014 0.000 1.426 35 F CB -0.354 38.654 39.000 0.013 0.000 1.120 35 F HN -0.046 nan 8.300 nan 0.000 0.583 36 E N 0.415 120.705 120.200 0.150 0.000 2.452 36 E HA 0.158 4.508 4.350 -0.000 0.000 0.197 36 E C 1.541 178.171 176.600 0.049 0.000 1.022 36 E CA 0.683 57.139 56.400 0.093 0.000 0.890 36 E CB 0.118 29.870 29.700 0.087 0.000 0.918 36 E HN 0.287 nan 8.360 nan 0.000 0.496 37 G N 1.693 110.506 108.800 0.021 0.000 2.176 37 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 37 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 37 G C 0.190 175.095 174.900 0.008 0.000 1.024 37 G CA 0.712 45.811 45.100 -0.002 0.000 0.755 37 G HN 0.457 nan 8.290 nan 0.000 0.507 38 T N -2.482 112.086 114.554 0.023 0.000 2.912 38 T HA 0.805 5.155 4.350 -0.000 0.000 0.288 38 T C -0.551 174.184 174.700 0.060 0.000 1.030 38 T CA 0.109 62.232 62.100 0.038 0.000 1.020 38 T CB 2.497 71.390 68.868 0.043 0.000 1.056 38 T HN 1.351 nan 8.240 nan 0.000 0.480 39 Q N 0.663 120.511 119.800 0.081 0.000 2.527 39 Q HA 0.627 4.967 4.340 -0.000 0.000 0.280 39 Q C -2.331 173.758 176.000 0.147 0.000 0.977 39 Q CA -0.948 54.945 55.803 0.150 0.000 0.837 39 Q CB 1.641 30.496 28.738 0.196 0.000 1.454 39 Q HN 0.632 nan 8.270 nan 0.000 0.387 40 D N 1.838 122.336 120.400 0.164 0.000 2.601 40 D HA 0.724 5.363 4.640 -0.000 0.000 0.230 40 D C -0.773 175.597 176.300 0.118 0.000 1.106 40 D CA -0.562 53.507 54.000 0.116 0.000 0.873 40 D CB 2.233 43.063 40.800 0.049 0.000 1.515 40 D HN 0.681 nan 8.370 nan 0.000 0.468 41 M N -1.376 118.288 119.600 0.107 0.000 2.578 41 M HA 0.561 5.040 4.480 -0.000 0.000 0.276 41 M C -1.911 174.408 176.300 0.032 0.000 1.245 41 M CA -0.892 54.443 55.300 0.058 0.000 0.871 41 M CB 2.371 35.118 32.600 0.245 0.000 1.722 41 M HN -0.028 nan 8.290 nan 0.000 0.473 42 K N 1.763 122.158 120.400 -0.007 0.000 2.182 42 K HA 0.753 5.073 4.320 -0.000 0.000 0.262 42 K C -1.586 175.019 176.600 0.008 0.000 0.957 42 K CA -0.535 55.741 56.287 -0.018 0.000 0.842 42 K CB 2.070 34.545 32.500 -0.041 0.000 1.099 42 K HN 0.582 nan 8.250 nan 0.000 0.438 43 I N 1.611 122.168 120.570 -0.023 0.000 2.465 43 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 43 I C -0.429 175.653 176.117 -0.058 0.000 1.014 43 I CA -0.441 60.863 61.300 0.006 0.000 1.093 43 I CB 1.940 39.982 38.000 0.069 0.000 1.267 43 I HN 0.539 nan 8.210 nan 0.000 0.431 44 E N 5.273 125.472 120.200 -0.001 0.000 2.187 44 E HA 0.537 4.887 4.350 -0.000 0.000 0.268 44 E C -1.492 175.129 176.600 0.035 0.000 0.896 44 E CA -0.770 55.623 56.400 -0.012 0.000 0.766 44 E CB 1.956 31.654 29.700 -0.004 0.000 1.142 44 E HN 0.392 nan 8.360 nan 0.000 0.408 45 V N 7.293 127.218 119.914 0.019 0.000 2.372 45 V HA 0.082 4.201 4.120 -0.000 0.000 0.261 45 V C 1.173 177.306 176.094 0.065 0.000 1.055 45 V CA 0.087 62.429 62.300 0.070 0.000 0.930 45 V CB 0.094 31.938 31.823 0.035 0.000 1.031 45 V HN 0.683 nan 8.190 nan 0.000 0.479 46 I N 0.854 121.475 120.570 0.085 0.000 3.427 46 I HA 0.401 4.571 4.170 -0.000 0.000 0.288 46 I C 0.575 176.741 176.117 0.081 0.000 1.249 46 I CA 0.578 61.918 61.300 0.068 0.000 1.421 46 I CB 0.288 38.324 38.000 0.059 0.000 1.086 46 I HN 0.481 nan 8.210 nan 0.000 0.448 47 E N 0.793 121.059 120.200 0.110 0.000 2.331 47 E HA 0.482 4.832 4.350 -0.000 0.000 0.275 47 E C 0.000 176.705 176.600 0.175 0.000 0.895 47 E CA -0.356 56.122 56.400 0.129 0.000 0.753 47 E CB 2.042 31.828 29.700 0.145 0.000 1.216 47 E HN 0.232 nan 8.360 nan 0.000 0.434 48 G N 1.702 110.613 108.800 0.186 0.000 2.148 48 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 48 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 48 G C 0.412 175.521 174.900 0.348 0.000 0.981 48 G CA -0.063 45.212 45.100 0.292 0.000 0.670 48 G HN 0.712 nan 8.290 nan 0.000 0.528 49 G N 0.263 109.161 108.800 0.164 0.000 2.448 49 G HA2 0.676 4.636 3.960 -0.000 0.000 0.285 49 G HA3 0.676 4.636 3.960 -0.000 0.000 0.285 49 G C -1.141 173.789 174.900 0.049 0.000 1.176 49 G CA -0.410 44.728 45.100 0.062 0.000 0.852 49 G HN 0.351 nan 8.290 nan 0.000 0.530 50 P HA 0.196 nan 4.420 nan 0.000 0.276 50 P C 0.133 177.338 177.300 -0.158 0.000 1.235 50 P CA -0.476 62.580 63.100 -0.073 0.000 0.772 50 P CB 1.110 32.767 31.700 -0.072 0.000 0.871 51 L N 5.652 126.721 121.223 -0.257 0.000 2.667 51 L HA -0.047 4.292 4.340 -0.000 0.000 0.278 51 L C -0.919 175.623 176.870 -0.548 0.000 1.217 51 L CA -0.711 53.802 54.840 -0.546 0.000 0.935 51 L CB 0.043 41.661 42.059 -0.735 0.000 1.193 51 L HN 0.361 nan 8.230 nan 0.000 0.493 52 P HA 0.075 nan 4.420 nan 0.000 0.256 52 P C -0.722 176.498 177.300 -0.133 0.000 1.384 52 P CA 0.213 63.114 63.100 -0.331 0.000 0.879 52 P CB -0.187 31.301 31.700 -0.353 0.000 1.403 53 F N -2.750 117.093 119.950 -0.178 0.000 2.662 53 F HA 0.780 5.306 4.527 -0.000 0.000 0.312 53 F C -0.785 174.961 175.800 -0.091 0.000 1.113 53 F CA -2.389 55.537 58.000 -0.123 0.000 0.951 53 F CB 0.417 39.338 39.000 -0.131 0.000 1.344 53 F HN -0.203 nan 8.300 nan 0.000 0.462 54 A N 1.587 124.520 122.820 0.187 0.000 2.522 54 A HA 0.197 4.517 4.320 -0.000 0.000 0.256 54 A C 0.522 178.207 177.584 0.169 0.000 1.086 54 A CA -0.179 51.928 52.037 0.118 0.000 0.763 54 A CB -0.708 18.348 19.000 0.093 0.000 1.024 54 A HN 0.970 nan 8.150 nan 0.000 0.502 55 F N 2.164 122.083 119.950 -0.052 0.000 2.307 55 F HA -0.179 4.348 4.527 -0.000 0.000 0.301 55 F C 1.464 177.278 175.800 0.024 0.000 1.076 55 F CA 2.099 60.070 58.000 -0.048 0.000 1.383 55 F CB 0.065 39.009 39.000 -0.093 0.000 1.055 55 F HN 0.702 nan 8.300 nan 0.000 0.526 56 D N 1.070 121.498 120.400 0.047 0.000 2.190 56 D HA -0.247 4.393 4.640 -0.000 0.000 0.200 56 D C 2.290 178.518 176.300 -0.119 0.000 0.992 56 D CA 2.001 55.989 54.000 -0.019 0.000 0.854 56 D CB -0.585 40.235 40.800 0.034 0.000 0.936 56 D HN 0.614 nan 8.370 nan 0.000 0.462 57 I N -2.106 118.405 120.570 -0.098 0.000 2.916 57 I HA -0.120 4.050 4.170 -0.000 0.000 0.267 57 I C 1.691 177.707 176.117 -0.169 0.000 1.263 57 I CA 0.944 62.179 61.300 -0.107 0.000 1.471 57 I CB -0.235 37.712 38.000 -0.088 0.000 1.089 57 I HN -0.094 nan 8.210 nan 0.000 0.468 58 L N -0.103 120.921 121.223 -0.331 0.000 2.554 58 L HA 0.168 4.508 4.340 -0.000 0.000 0.225 58 L C 2.423 179.061 176.870 -0.386 0.000 1.104 58 L CA 0.031 54.643 54.840 -0.381 0.000 0.866 58 L CB -0.277 41.449 42.059 -0.556 0.000 1.047 58 L HN 0.109 nan 8.230 nan 0.000 0.468 59 S N 0.425 115.895 115.700 -0.383 0.000 2.365 59 S HA -0.205 4.264 4.470 -0.000 0.000 0.225 59 S C 2.016 176.572 174.600 -0.074 0.000 1.039 59 S CA 2.252 60.350 58.200 -0.171 0.000 1.033 59 S CB -0.419 62.746 63.200 -0.058 0.000 0.887 59 S HN 0.639 nan 8.310 nan 0.000 0.447 60 T N -0.902 113.607 114.554 -0.075 0.000 3.163 60 T HA 0.150 4.500 4.350 -0.000 0.000 0.260 60 T C 1.202 175.876 174.700 -0.044 0.000 1.156 60 T CA 0.815 62.886 62.100 -0.048 0.000 1.072 60 T CB -0.114 68.728 68.868 -0.044 0.000 0.937 60 T HN 0.209 nan 8.240 nan 0.000 0.528 61 S N -0.452 115.220 115.700 -0.046 0.000 2.559 61 S HA 0.320 4.790 4.470 -0.000 0.000 0.226 61 S C 0.949 175.548 174.600 -0.001 0.000 1.000 61 S CA -0.650 57.536 58.200 -0.024 0.000 0.948 61 S CB -0.052 63.142 63.200 -0.011 0.000 0.870 61 S HN 0.577 nan 8.310 nan 0.000 0.497 62 C N 0.000 119.306 119.300 0.010 0.000 2.653 62 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 62 C CA 0.000 59.062 59.018 0.074 0.000 1.963 62 C CB 0.000 27.828 27.740 0.146 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568