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 3ku7_1_A DATA FIRST_RESID 13 DATA SEQUENCE AATATDRLKL ILAKERTLNL PYMEEMRKEI IAVIQKYTKS SDIHFKTLXX DATA SEQUENCE XQSVETIEVE IILP 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.588 177.584 0.007 0.000 1.274 13 A CA 0.000 52.040 52.037 0.006 0.000 0.836 13 A CB 0.000 19.003 19.000 0.005 0.000 0.831 14 A N 0.132 122.955 122.820 0.006 0.000 3.033 14 A HA 0.519 4.844 4.320 0.009 0.000 0.250 14 A C 0.842 178.430 177.584 0.006 0.000 1.633 14 A CA 1.308 53.349 52.037 0.006 0.000 1.290 14 A CB -1.478 17.526 19.000 0.005 0.000 1.048 14 A HN 1.667 nan 8.150 nan 0.000 0.648 15 T N -2.413 112.145 114.554 0.007 0.000 3.827 15 T HA 0.337 4.693 4.350 0.009 0.000 0.307 15 T C 0.886 175.591 174.700 0.008 0.000 0.930 15 T CA 0.355 62.459 62.100 0.007 0.000 1.171 15 T CB -0.673 68.198 68.868 0.006 0.000 1.092 15 T HN 0.929 nan 8.240 nan 0.000 0.489 16 A N 1.860 124.685 122.820 0.008 0.000 2.440 16 A HA 0.586 4.911 4.320 0.009 0.000 0.251 16 A C 0.343 177.933 177.584 0.010 0.000 1.089 16 A CA 0.511 52.553 52.037 0.008 0.000 0.779 16 A CB -0.703 18.302 19.000 0.007 0.000 1.022 16 A HN 0.836 nan 8.150 nan 0.000 0.492 17 T N 2.205 116.766 114.554 0.012 0.000 0.787 17 T HA -0.090 4.265 4.350 0.009 0.000 0.750 17 T C -1.020 173.690 174.700 0.016 0.000 0.987 17 T CA 0.346 62.455 62.100 0.014 0.000 3.957 17 T CB -0.788 68.089 68.868 0.015 0.000 2.240 17 T HN 0.774 nan 8.240 nan 0.000 0.395 18 D N 3.821 124.232 120.400 0.018 0.000 2.280 18 D HA 0.418 5.063 4.640 0.009 0.000 0.243 18 D C 0.680 176.994 176.300 0.023 0.000 1.129 18 D CA -0.282 53.729 54.000 0.019 0.000 0.848 18 D CB 1.101 41.912 40.800 0.018 0.000 1.107 18 D HN 0.352 nan 8.370 nan 0.000 0.471 19 R N 1.267 121.781 120.500 0.023 0.000 2.828 19 R HA 0.744 5.089 4.340 0.009 0.000 0.264 19 R C -0.766 175.549 176.300 0.026 0.000 1.022 19 R CA -0.884 55.233 56.100 0.028 0.000 1.021 19 R CB 1.507 31.824 30.300 0.028 0.000 1.163 19 R HN 0.221 nan 8.270 nan 0.000 0.494 20 L N 0.699 121.940 121.223 0.030 0.000 2.422 20 L HA 0.521 4.866 4.340 0.009 0.000 0.264 20 L C -1.524 175.362 176.870 0.027 0.000 0.984 20 L CA -0.517 54.338 54.840 0.026 0.000 0.819 20 L CB 2.044 44.120 42.059 0.029 0.000 1.330 20 L HN 0.556 nan 8.230 nan 0.000 0.410 21 K N 3.310 123.722 120.400 0.019 0.000 2.443 21 K HA 0.764 5.089 4.320 0.009 0.000 0.252 21 K C -2.019 174.588 176.600 0.012 0.000 0.933 21 K CA -0.469 55.828 56.287 0.016 0.000 0.792 21 K CB 1.707 34.213 32.500 0.010 0.000 1.185 21 K HN 0.536 nan 8.250 nan 0.000 0.425 22 L N 5.612 126.843 121.223 0.014 0.000 2.381 22 L HA 0.634 4.979 4.340 0.009 0.000 0.274 22 L C -1.690 175.184 176.870 0.006 0.000 0.988 22 L CA -0.373 54.473 54.840 0.009 0.000 0.824 22 L CB 1.308 43.374 42.059 0.011 0.000 1.263 22 L HN 0.743 nan 8.230 nan 0.000 0.410 23 I N 5.584 126.155 120.570 0.002 0.000 2.465 23 I HA 0.397 4.572 4.170 0.009 0.000 0.291 23 I C -1.033 175.084 176.117 0.001 0.000 1.014 23 I CA -0.572 60.728 61.300 0.001 0.000 1.093 23 I CB 2.034 40.034 38.000 -0.001 0.000 1.267 23 I HN 0.497 nan 8.210 nan 0.000 0.431 24 L N 6.200 127.424 121.223 0.001 0.000 2.345 24 L HA 0.669 5.014 4.340 0.009 0.000 0.274 24 L C -0.308 176.563 176.870 0.001 0.000 0.999 24 L CA -0.360 54.481 54.840 0.002 0.000 0.849 24 L CB 1.467 43.527 42.059 0.001 0.000 1.220 24 L HN 0.682 nan 8.230 nan 0.000 0.422 25 A N 5.327 128.148 122.820 0.002 0.000 2.325 25 A HA 0.854 5.180 4.320 0.009 0.000 0.333 25 A C -0.744 176.840 177.584 -0.000 0.000 1.155 25 A CA -0.484 51.553 52.037 -0.000 0.000 0.814 25 A CB 1.621 20.621 19.000 -0.001 0.000 1.206 25 A HN 0.743 nan 8.150 nan 0.000 0.482 26 K N 0.646 121.043 120.400 -0.004 0.000 2.556 26 K HA 0.426 4.752 4.320 0.009 0.000 0.289 26 K C -1.269 175.325 176.600 -0.010 0.000 1.040 26 K CA -0.866 55.417 56.287 -0.007 0.000 0.894 26 K CB 0.715 33.207 32.500 -0.013 0.000 1.547 26 K HN 0.357 nan 8.250 nan 0.000 0.417 27 E N 1.692 121.886 120.200 -0.011 0.000 2.299 27 E HA 0.014 4.369 4.350 0.009 0.000 0.272 27 E C 0.535 177.124 176.600 -0.017 0.000 1.043 27 E CA 0.221 56.614 56.400 -0.012 0.000 0.895 27 E CB 1.300 30.993 29.700 -0.011 0.000 1.011 27 E HN 0.611 nan 8.360 nan 0.000 0.432 28 R N 2.554 123.045 120.500 -0.014 0.000 2.105 28 R HA -0.143 4.202 4.340 0.009 0.000 0.239 28 R C 1.590 177.878 176.300 -0.020 0.000 1.135 28 R CA 1.794 57.884 56.100 -0.016 0.000 0.967 28 R CB 0.084 30.377 30.300 -0.011 0.000 0.861 28 R HN 0.386 nan 8.270 nan 0.000 0.442 29 T N 1.482 116.026 114.554 -0.017 0.000 2.708 29 T HA -0.062 4.293 4.350 0.009 0.000 0.266 29 T C 0.951 175.636 174.700 -0.025 0.000 1.037 29 T CA 0.584 62.673 62.100 -0.018 0.000 1.146 29 T CB -0.169 68.691 68.868 -0.013 0.000 0.865 29 T HN 0.140 nan 8.240 nan 0.000 0.435 30 L N 2.119 123.326 121.223 -0.027 0.000 2.613 30 L HA -0.098 4.248 4.340 0.009 0.000 0.304 30 L C 1.561 178.398 176.870 -0.055 0.000 1.266 30 L CA 0.038 54.857 54.840 -0.036 0.000 0.868 30 L CB 0.274 42.311 42.059 -0.036 0.000 1.111 30 L HN 0.267 nan 8.230 nan 0.000 0.515 31 N N 2.813 121.475 118.700 -0.063 0.000 2.227 31 N HA 0.077 4.822 4.740 0.009 0.000 0.203 31 N C 0.001 175.414 175.510 -0.163 0.000 1.037 31 N CA 0.298 53.297 53.050 -0.086 0.000 1.005 31 N CB -0.061 38.389 38.487 -0.063 0.000 1.214 31 N HN 0.525 nan 8.380 nan 0.000 0.527 32 L N 0.224 121.316 121.223 -0.219 0.000 3.162 32 L HA -0.111 4.234 4.340 0.009 0.000 0.673 32 L C -2.108 174.440 176.870 -0.537 0.000 1.045 32 L CA -0.497 54.026 54.840 -0.527 0.000 1.297 32 L CB -1.015 40.706 42.059 -0.564 0.000 1.732 32 L HN 0.368 nan 8.230 nan 0.000 0.855 33 P HA -0.070 nan 4.420 nan 0.000 0.245 33 P C 0.809 178.012 177.300 -0.161 0.000 1.212 33 P CA 0.832 63.815 63.100 -0.195 0.000 0.774 33 P CB 0.091 31.753 31.700 -0.063 0.000 0.999 34 Y N -4.450 115.845 120.300 -0.010 0.000 2.458 34 Y HA 0.328 4.887 4.550 0.015 0.000 0.256 34 Y C 1.818 177.706 175.900 -0.020 0.000 1.159 34 Y CA -0.402 57.690 58.100 -0.014 0.000 1.261 34 Y CB -1.112 37.340 38.460 -0.013 0.000 1.119 34 Y HN -0.269 nan 8.280 nan 0.000 0.524 35 M N 0.896 120.376 119.600 -0.200 0.000 2.103 35 M HA -0.250 4.235 4.480 0.009 0.000 0.255 35 M C 1.937 178.249 176.300 0.019 0.000 1.074 35 M CA 1.746 57.015 55.300 -0.050 0.000 1.090 35 M CB -0.766 31.755 32.600 -0.132 0.000 1.325 35 M HN 0.428 nan 8.290 nan 0.000 0.403 36 E N -0.027 120.168 120.200 -0.008 0.000 2.033 36 E HA -0.205 4.150 4.350 0.009 0.000 0.199 36 E C 1.965 178.563 176.600 -0.004 0.000 1.011 36 E CA 1.160 57.550 56.400 -0.016 0.000 0.815 36 E CB -0.390 29.306 29.700 -0.007 0.000 0.755 36 E HN 0.516 nan 8.360 nan 0.000 0.451 37 E N 0.066 120.292 120.200 0.045 0.000 2.118 37 E HA -0.176 4.179 4.350 0.009 0.000 0.195 37 E C 2.079 178.701 176.600 0.038 0.000 0.992 37 E CA 0.759 57.186 56.400 0.044 0.000 0.804 37 E CB -0.116 29.630 29.700 0.077 0.000 0.741 37 E HN 0.226 nan 8.360 nan 0.000 0.458 38 M N 0.041 119.695 119.600 0.090 0.000 2.156 38 M HA -0.156 4.329 4.480 0.009 0.000 0.264 38 M C 2.439 178.740 176.300 0.002 0.000 1.067 38 M CA 1.084 56.422 55.300 0.064 0.000 1.131 38 M CB -0.032 32.668 32.600 0.166 0.000 1.368 38 M HN -0.063 nan 8.290 nan 0.000 0.416 39 R N 0.669 121.152 120.500 -0.029 0.000 2.097 39 R HA -0.209 4.136 4.340 0.009 0.000 0.236 39 R C 1.980 178.199 176.300 -0.134 0.000 1.135 39 R CA 2.127 58.163 56.100 -0.108 0.000 0.934 39 R CB -0.265 29.924 30.300 -0.186 0.000 0.846 39 R HN 0.346 nan 8.270 nan 0.000 0.431 40 K N 0.218 120.540 120.400 -0.131 0.000 2.059 40 K HA -0.225 4.101 4.320 0.009 0.000 0.212 40 K C 2.202 178.767 176.600 -0.059 0.000 1.050 40 K CA 2.073 58.294 56.287 -0.110 0.000 0.927 40 K CB -0.219 32.239 32.500 -0.069 0.000 0.714 40 K HN 0.394 nan 8.250 nan 0.000 0.447 41 E N 0.371 120.550 120.200 -0.034 0.000 2.106 41 E HA -0.143 4.212 4.350 0.009 0.000 0.192 41 E C 2.079 178.674 176.600 -0.008 0.000 0.984 41 E CA 0.569 56.960 56.400 -0.014 0.000 0.806 41 E CB 0.142 29.836 29.700 -0.011 0.000 0.750 41 E HN 0.171 nan 8.360 nan 0.000 0.458 42 I N 1.541 122.100 120.570 -0.019 0.000 2.163 42 I HA -0.287 3.889 4.170 0.009 0.000 0.243 42 I C 2.326 178.441 176.117 -0.004 0.000 1.085 42 I CA 1.089 62.382 61.300 -0.012 0.000 1.347 42 I CB -0.940 37.047 38.000 -0.022 0.000 1.044 42 I HN 0.199 nan 8.210 nan 0.000 0.408 43 I N 1.183 121.737 120.570 -0.027 0.000 2.179 43 I HA -0.227 3.948 4.170 0.009 0.000 0.242 43 I C 2.870 179.000 176.117 0.021 0.000 1.088 43 I CA 1.494 62.788 61.300 -0.010 0.000 1.357 43 I CB -1.745 36.226 38.000 -0.048 0.000 1.051 43 I HN 0.113 nan 8.210 nan 0.000 0.409 44 A N 1.016 123.843 122.820 0.012 0.000 1.917 44 A HA -0.178 4.148 4.320 0.009 0.000 0.219 44 A C 2.569 180.188 177.584 0.059 0.000 1.182 44 A CA 2.233 54.287 52.037 0.027 0.000 0.633 44 A CB -1.048 17.961 19.000 0.016 0.000 0.819 44 A HN 0.277 nan 8.150 nan 0.000 0.448 45 V N -0.050 119.913 119.914 0.080 0.000 2.358 45 V HA -0.254 3.871 4.120 0.009 0.000 0.246 45 V C 2.405 178.640 176.094 0.236 0.000 1.047 45 V CA 1.926 64.327 62.300 0.170 0.000 1.035 45 V CB -0.674 31.232 31.823 0.137 0.000 0.658 45 V HN 0.575 nan 8.190 nan 0.000 0.452 46 I N -0.398 120.252 120.570 0.133 0.000 2.179 46 I HA -0.314 3.861 4.170 0.009 0.000 0.242 46 I C 2.731 178.932 176.117 0.140 0.000 1.088 46 I CA 1.664 63.043 61.300 0.131 0.000 1.357 46 I CB -0.402 37.640 38.000 0.070 0.000 1.051 46 I HN 0.350 nan 8.210 nan 0.000 0.409 47 Q N 0.445 120.301 119.800 0.093 0.000 2.181 47 Q HA -0.297 4.048 4.340 0.009 0.000 0.205 47 Q C 2.176 178.201 176.000 0.043 0.000 0.980 47 Q CA 1.743 57.584 55.803 0.064 0.000 0.862 47 Q CB -0.144 28.621 28.738 0.045 0.000 0.905 47 Q HN 0.410 nan 8.270 nan 0.000 0.429 48 K N 0.044 120.468 120.400 0.039 0.000 2.002 48 K HA -0.196 4.129 4.320 0.009 0.000 0.209 48 K C 1.591 178.087 176.600 -0.173 0.000 1.048 48 K CA 1.573 57.803 56.287 -0.095 0.000 0.930 48 K CB -0.131 32.278 32.500 -0.153 0.000 0.714 48 K HN 0.145 nan 8.250 nan 0.000 0.438 49 Y N 0.284 120.587 120.300 0.005 0.000 2.395 49 Y HA -0.051 4.492 4.550 -0.012 0.000 0.293 49 Y C 2.422 178.326 175.900 0.007 0.000 1.123 49 Y CA 1.333 59.435 58.100 0.005 0.000 1.227 49 Y CB -0.187 38.275 38.460 0.003 0.000 1.012 49 Y HN 0.337 nan 8.280 nan 0.000 0.552 50 T N -4.012 110.629 114.554 0.145 0.000 3.022 50 T HA 0.098 4.453 4.350 0.009 0.000 0.250 50 T C 0.906 175.637 174.700 0.050 0.000 1.060 50 T CA -0.029 62.124 62.100 0.089 0.000 1.013 50 T CB 0.024 68.941 68.868 0.081 0.000 0.982 50 T HN 0.070 nan 8.240 nan 0.000 0.508 51 K N 0.800 121.220 120.400 0.034 0.000 3.274 51 K HA -0.170 4.156 4.320 0.009 0.000 0.305 51 K C 0.463 177.078 176.600 0.024 0.000 1.225 51 K CA 0.921 57.218 56.287 0.016 0.000 0.904 51 K CB -2.700 29.803 32.500 0.006 0.000 1.227 51 K HN 0.635 nan 8.250 nan 0.000 0.453 52 S N 0.732 116.454 115.700 0.037 0.000 2.576 52 S HA 0.257 4.732 4.470 0.009 0.000 0.272 52 S C 1.185 175.808 174.600 0.038 0.000 1.352 52 S CA 0.504 58.727 58.200 0.039 0.000 1.021 52 S CB 0.802 64.032 63.200 0.049 0.000 0.887 52 S HN 0.477 nan 8.310 nan 0.000 0.542 53 S N 1.081 116.803 115.700 0.037 0.000 2.817 53 S HA 0.205 4.680 4.470 0.009 0.000 0.262 53 S C -0.497 174.126 174.600 0.040 0.000 1.051 53 S CA -0.437 57.785 58.200 0.036 0.000 1.185 53 S CB 0.125 63.340 63.200 0.025 0.000 1.152 53 S HN 0.672 nan 8.310 nan 0.000 0.653 54 D N 1.793 122.219 120.400 0.043 0.000 2.473 54 D HA 0.490 5.135 4.640 0.009 0.000 0.226 54 D C -0.963 175.380 176.300 0.072 0.000 1.089 54 D CA -0.279 53.747 54.000 0.042 0.000 0.883 54 D CB 0.337 41.155 40.800 0.031 0.000 1.029 54 D HN 0.404 nan 8.370 nan 0.000 0.517 55 I N 3.249 123.876 120.570 0.094 0.000 2.466 55 I HA 0.246 4.422 4.170 0.009 0.000 0.289 55 I C -0.462 175.779 176.117 0.206 0.000 1.026 55 I CA -0.818 60.576 61.300 0.157 0.000 1.078 55 I CB 2.178 40.288 38.000 0.183 0.000 1.249 55 I HN 0.332 nan 8.210 nan 0.000 0.429 56 H N 7.365 126.484 119.070 0.082 0.000 2.505 56 H HA 0.566 5.126 4.556 0.008 0.000 0.338 56 H C -1.659 173.729 175.328 0.100 0.000 1.057 56 H CA -0.848 55.205 56.048 0.008 0.000 1.202 56 H CB 1.499 31.252 29.762 -0.014 0.000 1.466 56 H HN 0.487 nan 8.280 nan 0.000 0.499 57 F N 3.782 123.826 119.950 0.157 0.000 2.579 57 F HA 0.453 4.989 4.527 0.015 0.000 0.325 57 F C -1.535 174.248 175.800 -0.028 0.000 1.162 57 F CA -1.011 56.982 58.000 -0.011 0.000 0.946 57 F CB 0.961 39.977 39.000 0.026 0.000 1.211 57 F HN 0.360 nan 8.300 nan 0.000 0.447 58 K N 1.513 121.924 120.400 0.018 0.000 2.316 58 K HA 0.784 5.109 4.320 0.009 0.000 0.234 58 K C -0.581 176.063 176.600 0.073 0.000 1.054 58 K CA -0.942 55.349 56.287 0.007 0.000 0.879 58 K CB 1.831 34.270 32.500 -0.102 0.000 1.252 58 K HN 0.510 nan 8.250 nan 0.000 0.471 59 T N -0.171 114.414 114.554 0.051 0.000 3.146 59 T HA 0.222 4.577 4.350 0.009 0.000 0.235 59 T C 0.598 175.307 174.700 0.016 0.000 0.985 59 T CA 0.006 62.133 62.100 0.044 0.000 1.265 59 T CB -0.002 68.895 68.868 0.049 0.000 0.946 59 T HN 0.299 nan 8.240 nan 0.000 0.418 65 S N -0.660 115.038 115.700 -0.003 0.000 2.554 65 S HA 0.388 4.863 4.470 0.009 0.000 0.226 65 S C 0.518 175.115 174.600 -0.005 0.000 0.980 65 S CA -0.239 57.959 58.200 -0.004 0.000 0.939 65 S CB 0.170 63.368 63.200 -0.004 0.000 0.832 65 S HN 0.181 nan 8.310 nan 0.000 0.486 66 V N 2.958 122.869 119.914 -0.004 0.000 2.644 66 V HA 0.465 4.590 4.120 0.009 0.000 0.295 66 V C 0.078 176.169 176.094 -0.005 0.000 1.053 66 V CA -0.816 61.481 62.300 -0.005 0.000 0.987 66 V CB 1.397 33.218 31.823 -0.004 0.000 1.006 66 V HN 0.618 nan 8.190 nan 0.000 0.472 67 E N 1.687 121.883 120.200 -0.006 0.000 2.176 67 E HA 0.503 4.858 4.350 0.009 0.000 0.267 67 E C -1.234 175.364 176.600 -0.003 0.000 0.893 67 E CA -0.618 55.779 56.400 -0.005 0.000 0.761 67 E CB 1.849 31.545 29.700 -0.007 0.000 1.133 67 E HN 0.536 nan 8.360 nan 0.000 0.409 68 T N 5.513 120.067 114.554 -0.001 0.000 2.947 68 T HA 0.256 4.611 4.350 0.009 0.000 0.337 68 T C 0.211 174.915 174.700 0.007 0.000 1.139 68 T CA -0.695 61.405 62.100 0.001 0.000 0.992 68 T CB -0.017 68.850 68.868 -0.001 0.000 1.043 68 T HN 0.449 nan 8.240 nan 0.000 0.498 69 I N 3.242 123.818 120.570 0.010 0.000 2.576 69 I HA 0.149 4.324 4.170 0.009 0.000 0.288 69 I C 0.835 176.966 176.117 0.022 0.000 1.126 69 I CA 0.138 61.452 61.300 0.023 0.000 1.362 69 I CB -0.538 37.469 38.000 0.011 0.000 1.419 69 I HN 0.647 nan 8.210 nan 0.000 0.533 70 E N 5.523 125.739 120.200 0.026 0.000 2.216 70 E HA 0.560 4.915 4.350 0.009 0.000 0.279 70 E C -1.349 175.270 176.600 0.031 0.000 0.997 70 E CA -0.553 55.852 56.400 0.007 0.000 0.817 70 E CB 1.687 31.371 29.700 -0.028 0.000 1.096 70 E HN 0.380 nan 8.360 nan 0.000 0.393 71 V N 4.333 124.267 119.914 0.032 0.000 2.488 71 V HA 0.211 4.337 4.120 0.009 0.000 0.293 71 V C -1.195 174.931 176.094 0.053 0.000 1.027 71 V CA -0.862 61.483 62.300 0.076 0.000 0.862 71 V CB 1.635 33.512 31.823 0.089 0.000 1.008 71 V HN 0.688 nan 8.190 nan 0.000 0.428 72 E N 4.817 125.049 120.200 0.053 0.000 2.174 72 E HA 0.654 5.009 4.350 0.009 0.000 0.282 72 E C -0.780 175.880 176.600 0.100 0.000 0.992 72 E CA -0.091 56.346 56.400 0.062 0.000 0.803 72 E CB 1.748 31.480 29.700 0.055 0.000 1.090 72 E HN 0.574 nan 8.360 nan 0.000 0.396 73 I N 3.803 124.419 120.570 0.075 0.000 2.410 73 I HA 0.303 4.478 4.170 0.009 0.000 0.286 73 I C -0.776 175.376 176.117 0.058 0.000 1.009 73 I CA -0.921 60.423 61.300 0.074 0.000 1.111 73 I CB 1.051 39.090 38.000 0.066 0.000 1.262 73 I HN 0.332 nan 8.210 nan 0.000 0.443 74 I N 7.016 127.621 120.570 0.057 0.000 2.312 74 I HA 0.227 4.402 4.170 0.009 0.000 0.291 74 I C 0.250 176.391 176.117 0.039 0.000 1.031 74 I CA 0.062 61.388 61.300 0.043 0.000 1.293 74 I CB 0.578 38.601 38.000 0.039 0.000 1.403 74 I HN 0.336 nan 8.210 nan 0.000 0.484 75 L N 7.835 129.078 121.223 0.034 0.000 2.452 75 L HA 0.322 4.667 4.340 0.009 0.000 0.267 75 L C -1.722 175.164 176.870 0.026 0.000 1.188 75 L CA -1.542 53.317 54.840 0.032 0.000 0.821 75 L CB -0.124 41.953 42.059 0.030 0.000 1.102 75 L HN 0.393 nan 8.230 nan 0.000 0.470 76 P HA 0.000 nan 4.420 nan 0.000 0.216 76 P CA 0.000 63.112 63.100 0.019 0.000 0.800 76 P CB 0.000 31.711 31.700 0.018 0.000 0.726