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 1vf6_1_A DATA FIRST_RESID 12 DATA SEQUENCE VLQVLDRLKM KLQEKGDTSQ NEKLSMFYET LKSPLFNQIL TLQQSIKQLK DATA SEQUENCE GQLNHILE 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.045 176.094 -0.082 0.000 1.182 12 V CA 0.000 62.263 62.300 -0.061 0.000 1.235 12 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 13 L N 2.092 123.248 121.223 -0.111 0.000 2.217 13 L HA -0.083 4.258 4.340 0.002 0.000 0.211 13 L C 2.282 179.211 176.870 0.099 0.000 1.107 13 L CA 1.423 56.213 54.840 -0.083 0.000 0.783 13 L CB -0.120 41.818 42.059 -0.201 0.000 0.919 13 L HN 0.785 nan 8.230 nan 0.000 0.442 14 Q N -0.478 119.352 119.800 0.050 0.000 2.119 14 Q HA -0.145 4.196 4.340 0.002 0.000 0.201 14 Q C 2.401 178.436 176.000 0.058 0.000 0.972 14 Q CA 1.265 57.103 55.803 0.059 0.000 0.847 14 Q CB -0.191 28.567 28.738 0.032 0.000 0.903 14 Q HN 0.357 nan 8.270 nan 0.000 0.433 15 V N 1.523 121.465 119.914 0.047 0.000 2.261 15 V HA -0.270 3.851 4.120 0.002 0.000 0.246 15 V C 2.294 178.432 176.094 0.074 0.000 1.047 15 V CA 1.609 63.940 62.300 0.052 0.000 1.015 15 V CB -0.599 31.253 31.823 0.047 0.000 0.642 15 V HN 0.332 nan 8.190 nan 0.000 0.446 16 L N -0.241 121.041 121.223 0.098 0.000 2.013 16 L HA -0.239 4.102 4.340 0.002 0.000 0.212 16 L C 2.440 179.378 176.870 0.114 0.000 1.073 16 L CA 1.799 56.723 54.840 0.141 0.000 0.753 16 L CB -0.778 41.404 42.059 0.203 0.000 0.890 16 L HN 0.365 nan 8.230 nan 0.000 0.432 17 D N -0.434 120.035 120.400 0.114 0.000 2.097 17 D HA -0.198 4.443 4.640 0.002 0.000 0.195 17 D C 2.249 178.566 176.300 0.029 0.000 0.989 17 D CA 1.086 55.114 54.000 0.047 0.000 0.827 17 D CB -0.096 40.737 40.800 0.055 0.000 0.966 17 D HN 0.189 nan 8.370 nan 0.000 0.456 18 R N 0.378 120.901 120.500 0.039 0.000 2.081 18 R HA -0.066 4.275 4.340 0.002 0.000 0.235 18 R C 2.497 178.812 176.300 0.026 0.000 1.131 18 R CA 0.718 56.834 56.100 0.027 0.000 0.960 18 R CB -0.297 30.019 30.300 0.028 0.000 0.856 18 R HN 0.177 nan 8.270 nan 0.000 0.436 19 L N 0.770 122.016 121.223 0.038 0.000 2.046 19 L HA -0.186 4.155 4.340 0.002 0.000 0.208 19 L C 2.715 179.602 176.870 0.027 0.000 1.077 19 L CA 1.615 56.477 54.840 0.037 0.000 0.747 19 L CB -0.450 41.641 42.059 0.054 0.000 0.896 19 L HN 0.239 nan 8.230 nan 0.000 0.432 20 K N 0.264 120.680 120.400 0.026 0.000 2.063 20 K HA -0.248 4.073 4.320 0.002 0.000 0.208 20 K C 2.236 178.836 176.600 0.000 0.000 1.048 20 K CA 1.669 57.963 56.287 0.010 0.000 0.928 20 K CB -0.083 32.413 32.500 -0.006 0.000 0.713 20 K HN 0.153 nan 8.250 nan 0.000 0.442 21 M N 0.508 120.108 119.600 -0.001 0.000 2.132 21 M HA -0.158 4.323 4.480 0.002 0.000 0.263 21 M C 1.551 177.852 176.300 0.001 0.000 1.065 21 M CA 1.575 56.873 55.300 -0.003 0.000 1.122 21 M CB 0.098 32.696 32.600 -0.003 0.000 1.365 21 M HN -0.026 nan 8.290 nan 0.000 0.411 22 K N 0.421 120.825 120.400 0.006 0.000 2.147 22 K HA -0.089 4.232 4.320 0.002 0.000 0.205 22 K C 1.908 178.511 176.600 0.005 0.000 1.049 22 K CA 1.201 57.492 56.287 0.007 0.000 0.936 22 K CB -0.372 32.135 32.500 0.010 0.000 0.722 22 K HN 0.455 nan 8.250 nan 0.000 0.446 23 L N 1.121 122.347 121.223 0.006 0.000 2.072 23 L HA -0.182 4.159 4.340 0.002 0.000 0.205 23 L C 2.635 179.505 176.870 0.001 0.000 1.079 23 L CA 0.942 55.784 54.840 0.004 0.000 0.752 23 L CB -0.407 41.655 42.059 0.006 0.000 0.906 23 L HN 0.144 nan 8.230 nan 0.000 0.436 24 Q N 0.402 120.201 119.800 -0.001 0.000 2.061 24 Q HA -0.258 4.083 4.340 0.002 0.000 0.204 24 Q C 2.003 178.001 176.000 -0.003 0.000 0.984 24 Q CA 1.714 57.514 55.803 -0.004 0.000 0.846 24 Q CB -0.430 28.304 28.738 -0.007 0.000 0.902 24 Q HN 0.600 nan 8.270 nan 0.000 0.421 25 E N 0.745 120.944 120.200 -0.002 0.000 2.160 25 E HA -0.156 4.195 4.350 0.002 0.000 0.195 25 E C 1.847 178.447 176.600 -0.001 0.000 0.991 25 E CA 0.801 57.200 56.400 -0.001 0.000 0.810 25 E CB -0.024 29.676 29.700 -0.000 0.000 0.742 25 E HN 0.250 nan 8.360 nan 0.000 0.466 26 K N -0.746 119.654 120.400 0.000 0.000 2.418 26 K HA 0.008 4.329 4.320 0.002 0.000 0.195 26 K C 0.965 177.565 176.600 -0.001 0.000 1.035 26 K CA 0.598 56.885 56.287 0.000 0.000 1.003 26 K CB 0.611 33.111 32.500 0.001 0.000 0.793 26 K HN 0.278 nan 8.250 nan 0.000 0.494 27 G N 2.496 111.295 108.800 -0.002 0.000 2.132 27 G HA2 -0.203 3.758 3.960 0.002 0.000 0.234 27 G HA3 -0.203 3.758 3.960 0.002 0.000 0.234 27 G C -0.497 174.401 174.900 -0.002 0.000 0.989 27 G CA 0.143 45.242 45.100 -0.002 0.000 0.676 27 G HN 0.351 nan 8.290 nan 0.000 0.522 28 D N 0.952 121.351 120.400 -0.002 0.000 2.427 28 D HA 0.555 5.196 4.640 0.002 0.000 0.226 28 D C 1.398 177.697 176.300 -0.002 0.000 1.076 28 D CA 0.276 54.275 54.000 -0.002 0.000 0.849 28 D CB 0.669 41.469 40.800 -0.000 0.000 1.052 28 D HN 0.232 nan 8.370 nan 0.000 0.515 29 T N -0.602 113.950 114.554 -0.003 0.000 3.174 29 T HA 0.045 4.396 4.350 0.002 0.000 0.269 29 T C 1.540 176.238 174.700 -0.003 0.000 1.017 29 T CA 0.129 62.227 62.100 -0.004 0.000 0.899 29 T CB -0.178 68.687 68.868 -0.006 0.000 1.077 29 T HN 0.193 nan 8.240 nan 0.000 0.552 30 S N 1.494 117.192 115.700 -0.003 0.000 2.442 30 S HA -0.106 4.365 4.470 0.002 0.000 0.236 30 S C 1.610 176.209 174.600 -0.003 0.000 1.007 30 S CA 0.437 58.635 58.200 -0.004 0.000 0.965 30 S CB -0.320 62.877 63.200 -0.005 0.000 0.773 30 S HN 0.423 nan 8.310 nan 0.000 0.504 31 Q N 0.576 120.376 119.800 -0.000 0.000 2.194 31 Q HA 0.335 4.676 4.340 0.002 0.000 0.214 31 Q C 0.911 176.917 176.000 0.010 0.000 0.838 31 Q CA -0.108 55.697 55.803 0.004 0.000 0.972 31 Q CB -0.563 28.179 28.738 0.007 0.000 1.131 31 Q HN 0.691 nan 8.270 nan 0.000 0.498 32 N N 1.518 120.220 118.700 0.003 0.000 2.021 32 N HA -0.243 4.498 4.740 0.002 0.000 0.198 32 N C 1.640 177.152 175.510 0.003 0.000 1.041 32 N CA 1.457 54.506 53.050 -0.001 0.000 0.862 32 N CB 0.084 38.565 38.487 -0.009 0.000 1.048 32 N HN 0.328 nan 8.380 nan 0.000 0.427 33 E N 1.173 121.375 120.200 0.004 0.000 2.072 33 E HA -0.231 4.121 4.350 0.002 0.000 0.191 33 E C 1.914 178.529 176.600 0.026 0.000 0.985 33 E CA 1.098 57.504 56.400 0.009 0.000 0.801 33 E CB 0.109 29.812 29.700 0.004 0.000 0.750 33 E HN 0.088 nan 8.360 nan 0.000 0.452 34 K N 0.593 121.007 120.400 0.023 0.000 2.009 34 K HA -0.133 4.188 4.320 0.002 0.000 0.210 34 K C 2.165 178.816 176.600 0.085 0.000 1.049 34 K CA 1.311 57.616 56.287 0.030 0.000 0.929 34 K CB -0.292 32.208 32.500 0.001 0.000 0.714 34 K HN 0.141 nan 8.250 nan 0.000 0.440 35 L N -0.035 121.245 121.223 0.094 0.000 2.046 35 L HA -0.193 4.148 4.340 0.002 0.000 0.208 35 L C 2.331 179.310 176.870 0.182 0.000 1.077 35 L CA 1.406 56.349 54.840 0.171 0.000 0.747 35 L CB -0.437 41.693 42.059 0.118 0.000 0.896 35 L HN 0.177 nan 8.230 nan 0.000 0.432 36 S N -0.405 115.347 115.700 0.085 0.000 2.368 36 S HA -0.161 4.310 4.470 0.002 0.000 0.225 36 S C 1.988 176.660 174.600 0.121 0.000 1.030 36 S CA 1.426 59.656 58.200 0.049 0.000 0.999 36 S CB -0.192 62.997 63.200 -0.019 0.000 0.844 36 S HN 0.322 nan 8.310 nan 0.000 0.459 37 M N -0.064 119.602 119.600 0.109 0.000 2.132 37 M HA -0.069 4.412 4.480 0.002 0.000 0.263 37 M C 2.016 178.409 176.300 0.155 0.000 1.065 37 M CA 1.349 56.711 55.300 0.103 0.000 1.122 37 M CB -0.488 32.155 32.600 0.071 0.000 1.365 37 M HN 0.296 nan 8.290 nan 0.000 0.411 38 F N 0.529 120.480 119.950 0.001 0.000 2.095 38 F HA -0.265 4.262 4.527 0.001 0.000 0.298 38 F C 2.331 178.112 175.800 -0.030 0.000 1.104 38 F CA 1.396 59.372 58.000 -0.040 0.000 1.232 38 F CB -1.129 37.861 39.000 -0.017 0.000 0.987 38 F HN 0.086 nan 8.300 nan 0.000 0.475 39 Y N 1.288 121.521 120.300 -0.110 0.000 2.114 39 Y HA -0.263 4.288 4.550 0.003 0.000 0.282 39 Y C 2.449 178.242 175.900 -0.179 0.000 1.165 39 Y CA 2.325 60.298 58.100 -0.211 0.000 1.148 39 Y CB -0.330 38.074 38.460 -0.094 0.000 0.972 39 Y HN 0.048 nan 8.280 nan 0.000 0.504 40 E N -0.656 119.635 120.200 0.152 0.000 2.150 40 E HA -0.147 4.204 4.350 0.002 0.000 0.193 40 E C 2.182 178.739 176.600 -0.072 0.000 0.985 40 E CA 1.610 58.052 56.400 0.070 0.000 0.814 40 E CB -0.559 29.193 29.700 0.086 0.000 0.752 40 E HN 0.509 nan 8.360 nan 0.000 0.466 41 T N 1.824 116.294 114.554 -0.139 0.000 2.737 41 T HA -0.064 4.287 4.350 0.002 0.000 0.265 41 T C 2.121 176.526 174.700 -0.492 0.000 1.038 41 T CA 0.748 62.680 62.100 -0.279 0.000 1.144 41 T CB -0.205 68.478 68.868 -0.309 0.000 0.866 41 T HN 0.098 nan 8.240 nan 0.000 0.434 42 L N 0.336 121.225 121.223 -0.557 0.000 2.191 42 L HA -0.012 4.329 4.340 0.002 0.000 0.212 42 L C 2.542 179.302 176.870 -0.182 0.000 1.103 42 L CA 1.191 55.754 54.840 -0.463 0.000 0.769 42 L CB -0.342 41.379 42.059 -0.564 0.000 0.908 42 L HN 0.148 nan 8.230 nan 0.000 0.438 43 K N -0.352 119.911 120.400 -0.228 0.000 2.400 43 K HA 0.024 4.345 4.320 0.002 0.000 0.194 43 K C 0.958 177.543 176.600 -0.025 0.000 1.033 43 K CA -0.120 56.083 56.287 -0.140 0.000 1.021 43 K CB 0.362 32.750 32.500 -0.185 0.000 0.808 43 K HN 0.077 nan 8.250 nan 0.000 0.505 44 S N 1.828 117.529 115.700 0.001 0.000 2.546 44 S HA 0.043 4.514 4.470 0.002 0.000 0.290 44 S C -1.532 173.127 174.600 0.097 0.000 1.290 44 S CA -1.300 56.933 58.200 0.056 0.000 1.069 44 S CB 0.794 64.034 63.200 0.066 0.000 0.846 44 S HN 0.077 nan 8.310 nan 0.000 0.495 45 P HA -0.135 nan 4.420 nan 0.000 0.215 45 P C 1.716 179.051 177.300 0.058 0.000 1.157 45 P CA 0.656 63.785 63.100 0.048 0.000 0.868 45 P CB -0.070 31.648 31.700 0.030 0.000 0.788 46 L N -0.809 120.458 121.223 0.073 0.000 2.012 46 L HA -0.133 4.208 4.340 0.002 0.000 0.210 46 L C 2.497 179.425 176.870 0.097 0.000 1.073 46 L CA 1.768 56.651 54.840 0.072 0.000 0.748 46 L CB -1.764 40.342 42.059 0.078 0.000 0.891 46 L HN -0.197 nan 8.230 nan 0.000 0.431 47 F N 0.475 120.421 119.950 -0.008 0.000 2.134 47 F HA -0.224 4.304 4.527 0.002 0.000 0.299 47 F C 2.378 178.168 175.800 -0.016 0.000 1.097 47 F CA 1.944 59.938 58.000 -0.009 0.000 1.264 47 F CB -0.476 38.516 39.000 -0.013 0.000 1.001 47 F HN 0.266 nan 8.300 nan 0.000 0.479 48 N N 0.038 118.751 118.700 0.022 0.000 2.244 48 N HA -0.167 4.574 4.740 0.002 0.000 0.183 48 N C 1.783 177.225 175.510 -0.113 0.000 1.016 48 N CA 1.299 54.303 53.050 -0.077 0.000 0.866 48 N CB -0.259 38.235 38.487 0.011 0.000 0.980 48 N HN 0.537 nan 8.380 nan 0.000 0.430 49 Q N 0.618 120.377 119.800 -0.069 0.000 2.079 49 Q HA 0.007 4.348 4.340 0.002 0.000 0.200 49 Q C 2.173 178.115 176.000 -0.098 0.000 0.974 49 Q CA 0.853 56.618 55.803 -0.063 0.000 0.840 49 Q CB 0.046 28.766 28.738 -0.029 0.000 0.898 49 Q HN 0.385 nan 8.270 nan 0.000 0.430 50 I N 0.531 121.023 120.570 -0.130 0.000 2.179 50 I HA -0.291 3.880 4.170 0.002 0.000 0.242 50 I C 2.249 178.240 176.117 -0.211 0.000 1.088 50 I CA 0.994 62.205 61.300 -0.149 0.000 1.357 50 I CB -0.262 37.654 38.000 -0.141 0.000 1.051 50 I HN 0.222 nan 8.210 nan 0.000 0.409 51 L N 0.221 121.234 121.223 -0.350 0.000 1.989 51 L HA -0.249 4.092 4.340 0.002 0.000 0.211 51 L C 2.725 179.487 176.870 -0.181 0.000 1.071 51 L CA 1.932 56.574 54.840 -0.330 0.000 0.749 51 L CB -0.805 40.991 42.059 -0.439 0.000 0.890 51 L HN 0.297 nan 8.230 nan 0.000 0.431 52 T N 0.110 114.575 114.554 -0.149 0.000 2.684 52 T HA -0.254 4.097 4.350 0.002 0.000 0.267 52 T C 1.912 176.567 174.700 -0.075 0.000 1.036 52 T CA 1.359 63.403 62.100 -0.094 0.000 1.148 52 T CB -0.306 68.518 68.868 -0.074 0.000 0.863 52 T HN 0.207 nan 8.240 nan 0.000 0.436 53 L N 0.449 121.626 121.223 -0.076 0.000 2.056 53 L HA -0.126 4.215 4.340 0.002 0.000 0.207 53 L C 2.893 179.731 176.870 -0.054 0.000 1.078 53 L CA 1.391 56.197 54.840 -0.056 0.000 0.749 53 L CB -0.349 41.680 42.059 -0.050 0.000 0.901 53 L HN 0.346 nan 8.230 nan 0.000 0.433 54 Q N -1.067 118.692 119.800 -0.068 0.000 2.170 54 Q HA -0.231 4.110 4.340 0.002 0.000 0.203 54 Q C 2.186 178.157 176.000 -0.048 0.000 0.976 54 Q CA 1.100 56.869 55.803 -0.057 0.000 0.858 54 Q CB 0.061 28.758 28.738 -0.068 0.000 0.907 54 Q HN 0.463 nan 8.270 nan 0.000 0.433 55 Q N -0.266 119.500 119.800 -0.056 0.000 2.119 55 Q HA -0.069 4.272 4.340 0.002 0.000 0.201 55 Q C 2.141 178.120 176.000 -0.036 0.000 0.972 55 Q CA 1.122 56.898 55.803 -0.045 0.000 0.847 55 Q CB -0.061 28.647 28.738 -0.049 0.000 0.903 55 Q HN 0.252 nan 8.270 nan 0.000 0.433 56 S N 0.793 116.471 115.700 -0.037 0.000 2.368 56 S HA -0.040 4.431 4.470 0.002 0.000 0.224 56 S C 2.042 176.627 174.600 -0.024 0.000 1.029 56 S CA 0.745 58.927 58.200 -0.030 0.000 0.988 56 S CB -0.142 63.040 63.200 -0.029 0.000 0.838 56 S HN 0.308 nan 8.310 nan 0.000 0.462 57 I N 1.391 121.946 120.570 -0.025 0.000 2.315 57 I HA -0.176 3.995 4.170 0.002 0.000 0.248 57 I C 2.513 178.620 176.117 -0.016 0.000 1.117 57 I CA 1.064 62.352 61.300 -0.019 0.000 1.404 57 I CB -0.253 37.736 38.000 -0.019 0.000 1.071 57 I HN 0.243 nan 8.210 nan 0.000 0.419 58 K N 0.979 121.367 120.400 -0.019 0.000 2.057 58 K HA -0.239 4.082 4.320 0.002 0.000 0.207 58 K C 2.136 178.728 176.600 -0.014 0.000 1.049 58 K CA 1.584 57.861 56.287 -0.015 0.000 0.931 58 K CB -0.008 32.481 32.500 -0.018 0.000 0.714 58 K HN 0.360 nan 8.250 nan 0.000 0.440 59 Q N 0.340 120.129 119.800 -0.019 0.000 2.124 59 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 59 Q C 2.207 178.197 176.000 -0.016 0.000 0.977 59 Q CA 1.321 57.112 55.803 -0.021 0.000 0.850 59 Q CB -0.029 28.694 28.738 -0.025 0.000 0.901 59 Q HN 0.339 nan 8.270 nan 0.000 0.429 60 L N 0.512 121.728 121.223 -0.012 0.000 2.046 60 L HA -0.199 4.142 4.340 0.002 0.000 0.208 60 L C 2.227 179.098 176.870 0.001 0.000 1.077 60 L CA 1.240 56.076 54.840 -0.007 0.000 0.747 60 L CB -0.332 41.723 42.059 -0.007 0.000 0.896 60 L HN 0.152 nan 8.230 nan 0.000 0.432 61 K N -0.055 120.346 120.400 0.000 0.000 2.148 61 K HA -0.091 4.231 4.320 0.002 0.000 0.204 61 K C 2.106 178.714 176.600 0.014 0.000 1.050 61 K CA 1.158 57.448 56.287 0.006 0.000 0.942 61 K CB -0.330 32.172 32.500 0.003 0.000 0.724 61 K HN 0.384 nan 8.250 nan 0.000 0.446 62 G N 0.971 109.777 108.800 0.009 0.000 2.403 62 G HA2 -0.275 3.686 3.960 0.002 0.000 0.216 62 G HA3 -0.275 3.686 3.960 0.002 0.000 0.216 62 G C 1.353 176.273 174.900 0.033 0.000 1.154 62 G CA 0.298 45.408 45.100 0.017 0.000 0.784 62 G HN 0.303 nan 8.290 nan 0.000 0.538 63 Q N -0.364 119.446 119.800 0.016 0.000 2.119 63 Q HA 0.027 4.368 4.340 0.002 0.000 0.201 63 Q C 2.374 178.416 176.000 0.070 0.000 0.972 63 Q CA 0.704 56.525 55.803 0.030 0.000 0.847 63 Q CB -0.177 28.565 28.738 0.006 0.000 0.903 63 Q HN 0.479 nan 8.270 nan 0.000 0.433 64 L N 0.610 121.860 121.223 0.045 0.000 1.976 64 L HA -0.236 4.105 4.340 0.002 0.000 0.209 64 L C 1.886 178.787 176.870 0.051 0.000 1.071 64 L CA 1.910 56.774 54.840 0.040 0.000 0.746 64 L CB -0.553 41.520 42.059 0.023 0.000 0.890 64 L HN 0.424 nan 8.230 nan 0.000 0.432 65 N N -1.547 117.184 118.700 0.052 0.000 2.132 65 N HA -0.314 4.427 4.740 0.002 0.000 0.191 65 N C 1.763 177.314 175.510 0.068 0.000 1.015 65 N CA 1.500 54.580 53.050 0.049 0.000 0.864 65 N CB -0.241 38.275 38.487 0.048 0.000 1.006 65 N HN 0.392 nan 8.380 nan 0.000 0.430 66 H N 1.144 120.212 119.070 -0.003 0.000 2.270 66 H HA 0.026 4.583 4.556 0.000 0.000 0.299 66 H C 2.099 177.426 175.328 -0.002 0.000 1.077 66 H CA 1.461 57.508 56.048 -0.003 0.000 1.294 66 H CB -0.300 29.461 29.762 -0.003 0.000 1.371 66 H HN 0.104 nan 8.280 nan 0.000 0.491 67 I N 0.390 121.010 120.570 0.084 0.000 2.181 67 I HA -0.289 3.882 4.170 0.002 0.000 0.247 67 I C 0.666 176.764 176.117 -0.030 0.000 1.081 67 I CA 1.027 62.338 61.300 0.018 0.000 1.340 67 I CB -0.295 37.727 38.000 0.037 0.000 1.036 67 I HN 0.176 nan 8.210 nan 0.000 0.417 68 L N 2.605 123.815 121.223 -0.022 0.000 2.400 68 L HA 0.018 4.360 4.340 0.002 0.000 0.262 68 L C 0.050 176.885 176.870 -0.057 0.000 1.309 68 L CA -0.063 54.760 54.840 -0.029 0.000 1.186 68 L CB -0.967 41.084 42.059 -0.013 0.000 1.375 68 L HN 0.254 nan 8.230 nan 0.000 0.433 69 E N 0.000 120.155 120.200 -0.075 0.000 2.725 69 E HA 0.000 4.351 4.350 0.002 0.000 0.291 69 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 69 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 69 E HN 0.000 nan 8.360 nan 0.000 0.440