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 2a50_1_C DATA FIRST_RESID 4 DATA SEQUENCE FLKKTMPFKT TIEGTVNGHY FKCTGKGEGN PFEGTQEMKI EVIEGGPLPF DATA SEQUENCE AFHILSTSC 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.844 175.800 0.074 0.000 0.967 4 F CA 0.000 58.033 58.000 0.054 0.000 1.383 4 F CB 0.000 39.025 39.000 0.042 0.000 1.145 5 L N 2.647 124.021 121.223 0.251 0.000 2.309 5 L HA 0.555 4.901 4.340 0.011 0.000 0.282 5 L C -0.136 176.891 176.870 0.262 0.000 1.036 5 L CA -0.741 54.247 54.840 0.248 0.000 0.806 5 L CB 1.262 43.480 42.059 0.266 0.000 1.220 5 L HN -0.195 nan 8.230 nan 0.000 0.429 6 K N 1.826 122.374 120.400 0.246 0.000 2.280 6 K HA 0.395 4.722 4.320 0.011 0.000 0.234 6 K C 0.381 177.167 176.600 0.309 0.000 1.028 6 K CA -0.823 55.589 56.287 0.208 0.000 0.882 6 K CB 1.499 34.075 32.500 0.126 0.000 1.194 6 K HN 0.339 nan 8.250 nan 0.000 0.458 7 K N 0.430 120.954 120.400 0.207 0.000 2.288 7 K HA 0.020 4.347 4.320 0.011 0.000 0.201 7 K C 0.007 176.725 176.600 0.196 0.000 1.048 7 K CA 0.993 57.423 56.287 0.239 0.000 0.956 7 K CB 0.242 32.802 32.500 0.100 0.000 0.746 7 K HN 0.429 nan 8.250 nan 0.000 0.461 8 T N 1.019 115.658 114.554 0.142 0.000 2.881 8 T HA 0.485 4.842 4.350 0.011 0.000 0.290 8 T C -0.661 174.108 174.700 0.114 0.000 1.000 8 T CA -0.572 61.597 62.100 0.115 0.000 0.978 8 T CB 1.643 70.559 68.868 0.080 0.000 0.997 8 T HN -0.068 nan 8.240 nan 0.000 0.443 9 M N 4.679 124.354 119.600 0.125 0.000 2.326 9 M HA 0.422 4.909 4.480 0.011 0.000 0.292 9 M C -2.631 173.766 176.300 0.163 0.000 1.081 9 M CA -2.051 53.330 55.300 0.134 0.000 0.919 9 M CB 3.108 35.791 32.600 0.138 0.000 1.634 9 M HN 0.302 nan 8.290 nan 0.000 0.451 10 P HA 0.588 nan 4.420 nan 0.000 0.281 10 P C -1.598 175.817 177.300 0.192 0.000 1.264 10 P CA -0.286 62.853 63.100 0.065 0.000 0.824 10 P CB 0.804 32.508 31.700 0.007 0.000 1.092 11 F N -1.860 118.099 119.950 0.016 0.000 2.645 11 F HA 0.775 5.308 4.527 0.010 0.000 0.310 11 F C -0.875 174.934 175.800 0.016 0.000 1.102 11 F CA -1.212 56.797 58.000 0.014 0.000 0.952 11 F CB 1.876 40.883 39.000 0.011 0.000 1.326 11 F HN 0.070 nan 8.300 nan 0.000 0.456 12 K N 0.465 120.980 120.400 0.192 0.000 2.469 12 K HA 0.696 5.023 4.320 0.011 0.000 0.254 12 K C -1.352 175.344 176.600 0.160 0.000 0.939 12 K CA -1.001 55.347 56.287 0.101 0.000 0.812 12 K CB 2.503 35.033 32.500 0.050 0.000 1.301 12 K HN 0.857 nan 8.250 nan 0.000 0.433 13 T N 0.357 114.989 114.554 0.131 0.000 2.903 13 T HA 0.559 4.916 4.350 0.011 0.000 0.299 13 T C -1.504 173.247 174.700 0.084 0.000 1.093 13 T CA -0.547 61.627 62.100 0.123 0.000 1.002 13 T CB 1.417 70.382 68.868 0.162 0.000 1.127 13 T HN 0.677 nan 8.240 nan 0.000 0.488 14 T N 1.918 116.512 114.554 0.067 0.000 2.848 14 T HA 0.768 5.125 4.350 0.011 0.000 0.285 14 T C -0.703 174.022 174.700 0.042 0.000 0.995 14 T CA -0.717 61.413 62.100 0.051 0.000 0.970 14 T CB 0.643 69.532 68.868 0.034 0.000 0.976 14 T HN 0.529 nan 8.240 nan 0.000 0.441 15 I N 1.956 122.550 120.570 0.040 0.000 2.498 15 I HA 0.561 4.738 4.170 0.011 0.000 0.290 15 I C -0.292 175.765 176.117 -0.101 0.000 1.032 15 I CA -0.785 60.524 61.300 0.015 0.000 1.073 15 I CB 2.344 40.410 38.000 0.111 0.000 1.251 15 I HN 0.759 nan 8.210 nan 0.000 0.426 16 E N 4.027 124.113 120.200 -0.190 0.000 2.256 16 E HA 0.761 5.118 4.350 0.011 0.000 0.268 16 E C -1.097 175.199 176.600 -0.507 0.000 0.877 16 E CA -0.591 55.591 56.400 -0.364 0.000 0.757 16 E CB 2.301 31.921 29.700 -0.133 0.000 1.183 16 E HN 0.813 nan 8.360 nan 0.000 0.418 17 G N 1.476 109.662 108.800 -1.024 0.000 2.692 17 G HA2 0.544 4.510 3.960 0.011 0.000 0.291 17 G HA3 0.544 4.510 3.960 0.011 0.000 0.291 17 G C -1.270 173.288 174.900 -0.570 0.000 1.423 17 G CA -0.502 44.103 45.100 -0.824 0.000 0.843 17 G HN 0.361 nan 8.290 nan 0.000 0.486 18 T N 0.074 114.594 114.554 -0.056 0.000 2.879 18 T HA 0.585 4.942 4.350 0.011 0.000 0.290 18 T C -0.900 173.921 174.700 0.201 0.000 0.993 18 T CA -0.371 61.831 62.100 0.170 0.000 0.975 18 T CB 1.799 70.755 68.868 0.148 0.000 0.981 18 T HN 0.481 nan 8.240 nan 0.000 0.439 19 V N 4.094 124.158 119.914 0.250 0.000 2.483 19 V HA 0.386 4.512 4.120 0.011 0.000 0.297 19 V C 0.034 176.160 176.094 0.053 0.000 1.027 19 V CA -0.996 61.300 62.300 -0.007 0.000 0.855 19 V CB 1.341 32.855 31.823 -0.517 0.000 0.995 19 V HN 0.994 nan 8.190 nan 0.000 0.424 20 N N 4.007 122.720 118.700 0.022 0.000 2.721 20 N HA -0.212 4.534 4.740 0.011 0.000 0.249 20 N C 1.148 176.729 175.510 0.118 0.000 1.072 20 N CA 1.882 54.964 53.050 0.054 0.000 0.710 20 N CB -1.026 37.484 38.487 0.038 0.000 0.993 20 N HN 1.496 nan 8.380 nan 0.000 0.547 21 G N -1.654 107.223 108.800 0.128 0.000 2.199 21 G HA2 -0.362 3.605 3.960 0.011 0.000 0.254 21 G HA3 -0.362 3.605 3.960 0.011 0.000 0.254 21 G C -0.192 174.832 174.900 0.207 0.000 0.982 21 G CA 0.462 45.645 45.100 0.139 0.000 0.632 21 G HN 0.753 nan 8.290 nan 0.000 0.529 22 H N -0.114 119.077 119.070 0.200 0.000 2.705 22 H HA 0.448 5.011 4.556 0.011 0.000 0.291 22 H C -0.366 175.203 175.328 0.402 0.000 1.085 22 H CA -0.531 55.689 56.048 0.286 0.000 1.357 22 H CB 0.294 30.246 29.762 0.316 0.000 1.419 22 H HN 0.304 nan 8.280 nan 0.000 0.462 23 Y N 7.230 127.444 120.300 -0.143 0.000 2.309 23 Y HA 0.277 4.833 4.550 0.011 0.000 0.327 23 Y C -1.141 174.805 175.900 0.076 0.000 1.172 23 Y CA -0.298 57.778 58.100 -0.039 0.000 1.280 23 Y CB 0.303 38.699 38.460 -0.107 0.000 1.234 23 Y HN 0.546 nan 8.280 nan 0.000 0.512 24 F N 3.054 122.528 119.950 -0.793 0.000 2.668 24 F HA 0.667 5.201 4.527 0.011 0.000 0.309 24 F C -1.916 173.505 175.800 -0.631 0.000 1.117 24 F CA -1.397 56.306 58.000 -0.496 0.000 0.951 24 F CB 1.596 40.594 39.000 -0.003 0.000 1.323 24 F HN 0.373 nan 8.300 nan 0.000 0.451 25 K N 1.680 121.948 120.400 -0.221 0.000 2.464 25 K HA 0.803 5.129 4.320 0.011 0.000 0.253 25 K C -2.027 174.626 176.600 0.088 0.000 0.933 25 K CA -0.418 55.773 56.287 -0.160 0.000 0.801 25 K CB 2.167 34.600 32.500 -0.112 0.000 1.271 25 K HN 0.987 nan 8.250 nan 0.000 0.430 26 C N 1.340 120.706 119.300 0.110 0.000 2.889 26 C HA 0.718 5.185 4.460 0.011 0.000 0.307 26 C C -0.369 174.677 174.990 0.094 0.000 1.251 26 C CA -0.655 58.449 59.018 0.144 0.000 1.593 26 C CB 1.534 29.413 27.740 0.231 0.000 2.104 26 C HN 0.919 nan 8.230 nan 0.000 0.476 27 T N -0.715 113.888 114.554 0.081 0.000 2.924 27 T HA 0.912 5.269 4.350 0.011 0.000 0.291 27 T C -0.396 174.343 174.700 0.065 0.000 1.045 27 T CA -0.384 61.754 62.100 0.063 0.000 1.015 27 T CB 2.005 70.897 68.868 0.039 0.000 1.103 27 T HN 1.336 nan 8.240 nan 0.000 0.496 28 G N 0.186 109.021 108.800 0.058 0.000 2.718 28 G HA2 0.625 4.592 3.960 0.011 0.000 0.295 28 G HA3 0.625 4.592 3.960 0.011 0.000 0.295 28 G C -1.968 172.927 174.900 -0.008 0.000 1.421 28 G CA -1.020 44.106 45.100 0.043 0.000 0.902 28 G HN 0.838 nan 8.290 nan 0.000 0.501 29 K N 0.129 120.478 120.400 -0.086 0.000 2.501 29 K HA 0.727 5.053 4.320 0.011 0.000 0.252 29 K C -0.311 176.062 176.600 -0.379 0.000 0.934 29 K CA -0.538 55.629 56.287 -0.201 0.000 0.797 29 K CB 2.171 34.590 32.500 -0.134 0.000 1.270 29 K HN 0.997 nan 8.250 nan 0.000 0.431 30 G N 1.630 109.950 108.800 -0.801 0.000 2.788 30 G HA2 0.483 4.450 3.960 0.011 0.000 0.293 30 G HA3 0.483 4.450 3.960 0.011 0.000 0.293 30 G C -1.756 172.572 174.900 -0.954 0.000 1.392 30 G CA -0.454 44.031 45.100 -1.024 0.000 0.810 30 G HN 0.550 nan 8.290 nan 0.000 0.508 31 E N -1.519 118.392 120.200 -0.481 0.000 2.372 31 E HA 0.602 4.959 4.350 0.011 0.000 0.279 31 E C -0.589 176.122 176.600 0.184 0.000 0.946 31 E CA -0.672 55.681 56.400 -0.080 0.000 0.769 31 E CB 2.163 31.827 29.700 -0.060 0.000 1.230 31 E HN 1.040 nan 8.360 nan 0.000 0.442 32 G N 1.552 110.502 108.800 0.250 0.000 2.721 32 G HA2 0.353 4.320 3.960 0.011 0.000 0.296 32 G HA3 0.353 4.320 3.960 0.011 0.000 0.296 32 G C -1.515 173.462 174.900 0.128 0.000 1.383 32 G CA -0.720 44.495 45.100 0.192 0.000 0.788 32 G HN 0.406 nan 8.290 nan 0.000 0.500 33 N N 0.950 119.707 118.700 0.094 0.000 2.626 33 N HA 0.353 5.100 4.740 0.011 0.000 0.242 33 N C -2.007 173.529 175.510 0.044 0.000 1.005 33 N CA -1.499 51.610 53.050 0.099 0.000 0.905 33 N CB 2.321 40.870 38.487 0.103 0.000 1.128 33 N HN 0.037 nan 8.380 nan 0.000 0.512 34 P HA -0.038 nan 4.420 nan 0.000 0.219 34 P C 0.742 177.776 177.300 -0.443 0.000 1.146 34 P CA 1.125 64.048 63.100 -0.295 0.000 0.808 34 P CB 0.142 31.554 31.700 -0.480 0.000 0.779 35 F N -0.563 119.400 119.950 0.022 0.000 2.473 35 F HA 0.079 4.611 4.527 0.009 0.000 0.294 35 F C 2.035 177.845 175.800 0.016 0.000 1.103 35 F CA 0.727 58.737 58.000 0.017 0.000 1.442 35 F CB -0.668 38.342 39.000 0.017 0.000 1.097 35 F HN -0.073 nan 8.300 nan 0.000 0.547 36 E N -0.157 120.132 120.200 0.148 0.000 2.442 36 E HA 0.128 4.485 4.350 0.011 0.000 0.195 36 E C 1.606 178.232 176.600 0.043 0.000 1.030 36 E CA 0.507 56.962 56.400 0.091 0.000 0.869 36 E CB -0.060 29.691 29.700 0.086 0.000 0.857 36 E HN 0.371 nan 8.360 nan 0.000 0.505 37 G N 2.451 111.256 108.800 0.008 0.000 2.160 37 G HA2 -0.275 3.691 3.960 0.011 0.000 0.244 37 G HA3 -0.275 3.691 3.960 0.011 0.000 0.244 37 G C 0.271 175.171 174.900 -0.000 0.000 1.022 37 G CA 0.658 45.748 45.100 -0.017 0.000 0.741 37 G HN 0.335 nan 8.290 nan 0.000 0.508 38 T N -2.532 112.034 114.554 0.019 0.000 2.887 38 T HA 0.803 5.160 4.350 0.011 0.000 0.288 38 T C -0.586 174.152 174.700 0.062 0.000 1.021 38 T CA 0.151 62.274 62.100 0.037 0.000 1.000 38 T CB 2.541 71.436 68.868 0.044 0.000 1.034 38 T HN 1.353 nan 8.240 nan 0.000 0.467 39 Q N 0.567 120.418 119.800 0.085 0.000 2.578 39 Q HA 0.654 5.001 4.340 0.011 0.000 0.284 39 Q C -1.776 174.321 176.000 0.162 0.000 0.960 39 Q CA -1.053 54.849 55.803 0.165 0.000 0.809 39 Q CB 2.165 31.024 28.738 0.202 0.000 1.462 39 Q HN 0.830 nan 8.270 nan 0.000 0.392 40 E N 1.713 122.024 120.200 0.186 0.000 2.343 40 E HA 0.646 5.003 4.350 0.011 0.000 0.278 40 E C -1.649 174.995 176.600 0.074 0.000 0.910 40 E CA -0.742 55.727 56.400 0.115 0.000 0.757 40 E CB 2.349 32.077 29.700 0.047 0.000 1.218 40 E HN 0.686 nan 8.360 nan 0.000 0.435 41 M N 1.834 121.472 119.600 0.063 0.000 2.575 41 M HA 0.539 5.026 4.480 0.011 0.000 0.284 41 M C -1.859 174.424 176.300 -0.028 0.000 1.253 41 M CA -0.939 54.345 55.300 -0.028 0.000 0.861 41 M CB 2.371 35.019 32.600 0.080 0.000 1.733 41 M HN 0.263 nan 8.290 nan 0.000 0.462 42 K N 2.390 122.750 120.400 -0.066 0.000 2.235 42 K HA 0.665 4.992 4.320 0.011 0.000 0.266 42 K C -1.958 174.617 176.600 -0.042 0.000 0.980 42 K CA -0.570 55.677 56.287 -0.067 0.000 0.849 42 K CB 1.155 33.610 32.500 -0.075 0.000 1.098 42 K HN 0.751 nan 8.250 nan 0.000 0.445 43 I N 3.326 123.862 120.570 -0.057 0.000 2.404 43 I HA 0.245 4.421 4.170 0.011 0.000 0.293 43 I C -0.471 175.617 176.117 -0.048 0.000 0.992 43 I CA -0.339 60.958 61.300 -0.004 0.000 1.149 43 I CB 1.891 39.938 38.000 0.079 0.000 1.315 43 I HN 0.519 nan 8.210 nan 0.000 0.446 44 E N 4.906 125.108 120.200 0.002 0.000 2.187 44 E HA 0.483 4.839 4.350 0.011 0.000 0.268 44 E C -1.201 175.424 176.600 0.041 0.000 0.896 44 E CA -0.905 55.492 56.400 -0.005 0.000 0.766 44 E CB 2.535 32.230 29.700 -0.008 0.000 1.142 44 E HN 0.249 nan 8.360 nan 0.000 0.408 45 V N 5.129 125.063 119.914 0.033 0.000 2.405 45 V HA 0.061 4.188 4.120 0.011 0.000 0.264 45 V C 1.121 177.250 176.094 0.058 0.000 1.048 45 V CA 0.202 62.546 62.300 0.073 0.000 0.966 45 V CB 0.031 31.884 31.823 0.050 0.000 1.015 45 V HN 0.686 nan 8.190 nan 0.000 0.477 46 I N 0.958 121.570 120.570 0.071 0.000 3.854 46 I HA 0.445 4.622 4.170 0.011 0.000 0.312 46 I C 0.514 176.672 176.117 0.067 0.000 1.273 46 I CA 0.438 61.771 61.300 0.056 0.000 1.298 46 I CB 0.385 38.413 38.000 0.047 0.000 1.071 46 I HN 0.498 nan 8.210 nan 0.000 0.428 47 E N 1.042 121.292 120.200 0.083 0.000 2.331 47 E HA 0.482 4.839 4.350 0.011 0.000 0.275 47 E C -0.077 176.600 176.600 0.127 0.000 0.895 47 E CA -0.397 56.064 56.400 0.102 0.000 0.753 47 E CB 2.026 31.801 29.700 0.126 0.000 1.216 47 E HN 0.253 nan 8.360 nan 0.000 0.434 48 G N 1.797 110.688 108.800 0.152 0.000 2.136 48 G HA2 -0.230 3.737 3.960 0.011 0.000 0.242 48 G HA3 -0.230 3.737 3.960 0.011 0.000 0.242 48 G C 0.374 175.449 174.900 0.291 0.000 0.989 48 G CA -0.092 45.149 45.100 0.235 0.000 0.682 48 G HN 0.721 nan 8.290 nan 0.000 0.522 49 G N 0.126 109.011 108.800 0.142 0.000 2.451 49 G HA2 0.725 4.692 3.960 0.011 0.000 0.303 49 G HA3 0.725 4.692 3.960 0.011 0.000 0.303 49 G C -1.143 173.781 174.900 0.040 0.000 1.166 49 G CA -0.484 44.648 45.100 0.054 0.000 0.884 49 G HN 0.350 nan 8.290 nan 0.000 0.514 50 P HA 0.228 nan 4.420 nan 0.000 0.275 50 P C -0.018 177.179 177.300 -0.171 0.000 1.227 50 P CA -0.426 62.626 63.100 -0.081 0.000 0.781 50 P CB 1.152 32.805 31.700 -0.079 0.000 0.906 51 L N 4.854 125.905 121.223 -0.286 0.000 2.540 51 L HA 0.032 4.379 4.340 0.011 0.000 0.276 51 L C -0.829 175.682 176.870 -0.599 0.000 1.212 51 L CA -1.022 53.454 54.840 -0.608 0.000 0.893 51 L CB -0.070 41.429 42.059 -0.932 0.000 1.138 51 L HN 0.365 nan 8.230 nan 0.000 0.491 52 P HA 0.055 nan 4.420 nan 0.000 0.255 52 P C -0.690 176.517 177.300 -0.155 0.000 1.357 52 P CA 0.291 63.181 63.100 -0.349 0.000 0.839 52 P CB -0.148 31.348 31.700 -0.341 0.000 1.356 53 F N -2.465 117.394 119.950 -0.153 0.000 2.643 53 F HA 0.781 5.315 4.527 0.011 0.000 0.314 53 F C -0.720 175.053 175.800 -0.045 0.000 1.096 53 F CA -2.461 55.481 58.000 -0.097 0.000 0.953 53 F CB 0.387 39.320 39.000 -0.112 0.000 1.345 53 F HN -0.201 nan 8.300 nan 0.000 0.468 54 A N 1.557 124.533 122.820 0.259 0.000 2.524 54 A HA 0.203 4.530 4.320 0.011 0.000 0.250 54 A C 0.615 178.411 177.584 0.353 0.000 1.078 54 A CA -0.209 51.992 52.037 0.273 0.000 0.761 54 A CB -0.678 18.462 19.000 0.232 0.000 1.012 54 A HN 0.955 nan 8.150 nan 0.000 0.500 55 F N 2.620 122.636 119.950 0.110 0.000 2.236 55 F HA -0.253 4.281 4.527 0.011 0.000 0.302 55 F C 1.853 177.685 175.800 0.053 0.000 1.073 55 F CA 2.477 60.483 58.000 0.009 0.000 1.336 55 F CB -0.316 38.602 39.000 -0.136 0.000 1.040 55 F HN 0.856 nan 8.300 nan 0.000 0.507 56 H N 0.218 119.330 119.070 0.070 0.000 2.431 56 H HA -0.203 4.360 4.556 0.012 0.000 0.297 56 H C 2.248 177.515 175.328 -0.101 0.000 1.115 56 H CA 2.000 58.050 56.048 0.003 0.000 1.277 56 H CB -0.898 28.891 29.762 0.046 0.000 1.372 56 H HN 0.558 nan 8.280 nan 0.000 0.516 57 I N -1.617 118.970 120.570 0.028 0.000 2.916 57 I HA -0.090 4.086 4.170 0.011 0.000 0.267 57 I C 1.041 177.070 176.117 -0.147 0.000 1.263 57 I CA 1.296 62.561 61.300 -0.057 0.000 1.471 57 I CB -0.166 37.784 38.000 -0.084 0.000 1.089 57 I HN 0.133 nan 8.210 nan 0.000 0.468 58 L N 0.059 121.095 121.223 -0.312 0.000 2.607 58 L HA 0.188 4.535 4.340 0.011 0.000 0.228 58 L C 2.293 178.949 176.870 -0.356 0.000 1.123 58 L CA -0.030 54.586 54.840 -0.373 0.000 0.890 58 L CB -0.190 41.508 42.059 -0.600 0.000 1.103 58 L HN 0.117 nan 8.230 nan 0.000 0.468 59 S N 0.274 115.796 115.700 -0.296 0.000 2.370 59 S HA -0.168 4.308 4.470 0.011 0.000 0.226 59 S C 2.013 176.590 174.600 -0.039 0.000 1.033 59 S CA 2.119 60.251 58.200 -0.114 0.000 1.011 59 S CB -0.286 62.901 63.200 -0.021 0.000 0.852 59 S HN 0.626 nan 8.310 nan 0.000 0.457 60 T N -1.200 113.328 114.554 -0.044 0.000 3.160 60 T HA 0.213 4.570 4.350 0.011 0.000 0.257 60 T C 1.206 175.891 174.700 -0.026 0.000 1.147 60 T CA 0.567 62.652 62.100 -0.025 0.000 1.064 60 T CB 0.003 68.857 68.868 -0.023 0.000 0.949 60 T HN 0.177 nan 8.240 nan 0.000 0.526 61 S N -0.264 115.419 115.700 -0.029 0.000 2.526 61 S HA 0.274 4.751 4.470 0.011 0.000 0.220 61 S C 1.220 175.832 174.600 0.020 0.000 1.017 61 S CA -0.614 57.580 58.200 -0.010 0.000 0.930 61 S CB -0.174 63.022 63.200 -0.007 0.000 0.856 61 S HN 0.619 nan 8.310 nan 0.000 0.497 62 C N 0.000 119.325 119.300 0.042 0.000 0.000 62 C HA 0.000 4.467 4.460 0.011 0.000 0.000 62 C CA 0.000 59.086 59.018 0.113 0.000 0.000 62 C CB 0.000 27.842 27.740 0.171 0.000 0.000 62 C HN 0.000 nan 8.230 nan 0.000 0.000