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 1skv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKEVLEKELF EXLDEDVREL LSLIHEIKID RITGNXDKQK LGKAYFQVQK DATA SEQUENCE IEAELYQLIK VSHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.011 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 K N 1.125 121.531 120.400 0.010 0.000 2.305 3 K HA 0.202 4.522 4.320 0.000 0.000 0.199 3 K C 1.601 178.213 176.600 0.020 0.000 1.047 3 K CA 0.397 56.691 56.287 0.011 0.000 0.976 3 K CB -0.072 32.433 32.500 0.008 0.000 0.765 3 K HN 0.552 nan 8.250 nan 0.000 0.474 4 E N 1.233 121.445 120.200 0.021 0.000 2.274 4 E HA -0.108 4.243 4.350 0.000 0.000 0.194 4 E C 1.669 178.293 176.600 0.040 0.000 0.996 4 E CA 0.804 57.222 56.400 0.030 0.000 0.840 4 E CB 0.330 30.041 29.700 0.018 0.000 0.772 4 E HN 0.136 nan 8.360 nan 0.000 0.491 5 V N -1.479 118.453 119.914 0.031 0.000 2.825 5 V HA -0.034 4.086 4.120 0.000 0.000 0.246 5 V C 2.079 178.194 176.094 0.035 0.000 1.068 5 V CA 0.337 62.657 62.300 0.033 0.000 1.088 5 V CB -0.139 31.697 31.823 0.022 0.000 0.733 5 V HN 0.139 nan 8.190 nan 0.000 0.468 6 L N 1.091 122.329 121.223 0.025 0.000 2.141 6 L HA -0.003 4.337 4.340 0.000 0.000 0.209 6 L C 2.430 179.308 176.870 0.013 0.000 1.094 6 L CA 1.972 56.821 54.840 0.014 0.000 0.763 6 L CB -0.878 41.184 42.059 0.006 0.000 0.908 6 L HN 0.454 nan 8.230 nan 0.000 0.437 7 E N -0.846 119.377 120.200 0.038 0.000 2.028 7 E HA -0.217 4.133 4.350 0.000 0.000 0.190 7 E C 2.065 178.775 176.600 0.184 0.000 0.984 7 E CA 0.770 57.213 56.400 0.071 0.000 0.800 7 E CB -0.056 29.723 29.700 0.131 0.000 0.758 7 E HN 0.318 nan 8.360 nan 0.000 0.448 8 K N 1.138 121.643 120.400 0.176 0.000 2.147 8 K HA -0.205 4.115 4.320 0.000 0.000 0.205 8 K C 1.972 178.663 176.600 0.152 0.000 1.049 8 K CA 1.610 58.009 56.287 0.188 0.000 0.936 8 K CB 0.034 32.589 32.500 0.092 0.000 0.722 8 K HN 0.240 nan 8.250 nan 0.000 0.446 9 E N 0.105 120.358 120.200 0.089 0.000 2.122 9 E HA -0.115 4.235 4.350 0.000 0.000 0.190 9 E C 2.185 178.807 176.600 0.037 0.000 0.977 9 E CA 0.306 56.739 56.400 0.056 0.000 0.820 9 E CB -0.395 29.324 29.700 0.032 0.000 0.770 9 E HN 0.188 nan 8.360 nan 0.000 0.462 10 L N 0.039 121.261 121.223 -0.001 0.000 2.042 10 L HA -0.123 4.217 4.340 0.000 0.000 0.210 10 L C 2.410 179.215 176.870 -0.109 0.000 1.076 10 L CA 1.328 56.115 54.840 -0.089 0.000 0.749 10 L CB -0.375 41.576 42.059 -0.179 0.000 0.893 10 L HN 0.144 nan 8.230 nan 0.000 0.432 11 F N 0.077 120.021 119.950 -0.009 0.000 2.216 11 F HA -0.139 4.388 4.527 0.000 0.000 0.300 11 F C 1.800 177.594 175.800 -0.010 0.000 1.085 11 F CA 0.558 58.552 58.000 -0.010 0.000 1.326 11 F CB 0.004 38.998 39.000 -0.010 0.000 1.027 11 F HN 0.106 nan 8.300 nan 0.000 0.497 15 D N 0.843 121.272 120.400 0.048 0.000 2.117 15 D HA -0.234 4.406 4.640 0.000 0.000 0.198 15 D C 1.809 178.122 176.300 0.021 0.000 0.982 15 D CA 1.822 55.850 54.000 0.046 0.000 0.828 15 D CB 0.419 41.258 40.800 0.065 0.000 0.967 15 D HN 0.412 nan 8.370 nan 0.000 0.464 16 E N -0.294 119.916 120.200 0.016 0.000 2.072 16 E HA -0.175 4.175 4.350 0.000 0.000 0.190 16 E C 1.309 177.906 176.600 -0.005 0.000 0.982 16 E CA 1.138 57.543 56.400 0.009 0.000 0.803 16 E CB 0.055 29.762 29.700 0.012 0.000 0.755 16 E HN 0.241 nan 8.360 nan 0.000 0.453 17 D N 0.169 120.558 120.400 -0.019 0.000 2.144 17 D HA -0.127 4.513 4.640 0.000 0.000 0.199 17 D C 2.048 178.320 176.300 -0.046 0.000 0.984 17 D CA 0.910 54.884 54.000 -0.043 0.000 0.834 17 D CB 0.013 40.768 40.800 -0.074 0.000 0.955 17 D HN 0.126 nan 8.370 nan 0.000 0.465 18 V N 0.685 120.579 119.914 -0.034 0.000 2.379 18 V HA -0.156 3.964 4.120 0.000 0.000 0.245 18 V C 2.501 178.574 176.094 -0.035 0.000 1.044 18 V CA 1.244 63.524 62.300 -0.034 0.000 1.036 18 V CB -0.323 31.488 31.823 -0.019 0.000 0.664 18 V HN 0.079 nan 8.190 nan 0.000 0.453 19 R N -0.367 120.120 120.500 -0.021 0.000 2.081 19 R HA -0.151 4.190 4.340 0.000 0.000 0.235 19 R C 2.486 178.768 176.300 -0.031 0.000 1.131 19 R CA 1.393 57.481 56.100 -0.020 0.000 0.960 19 R CB -0.269 30.031 30.300 -0.001 0.000 0.856 19 R HN 0.482 nan 8.270 nan 0.000 0.436 20 E N 0.861 121.048 120.200 -0.022 0.000 2.049 20 E HA -0.248 4.102 4.350 0.000 0.000 0.198 20 E C 1.993 178.572 176.600 -0.035 0.000 1.007 20 E CA 1.090 57.480 56.400 -0.017 0.000 0.809 20 E CB -0.215 29.480 29.700 -0.007 0.000 0.749 20 E HN 0.308 nan 8.360 nan 0.000 0.450 21 L N 0.769 121.963 121.223 -0.048 0.000 2.042 21 L HA -0.211 4.130 4.340 0.000 0.000 0.210 21 L C 2.649 179.458 176.870 -0.101 0.000 1.076 21 L CA 1.013 55.819 54.840 -0.056 0.000 0.749 21 L CB -0.379 41.647 42.059 -0.055 0.000 0.893 21 L HN 0.244 nan 8.230 nan 0.000 0.432 22 L N -0.889 120.248 121.223 -0.142 0.000 1.989 22 L HA -0.278 4.062 4.340 0.000 0.000 0.211 22 L C 2.671 179.259 176.870 -0.470 0.000 1.071 22 L CA 1.817 56.477 54.840 -0.300 0.000 0.749 22 L CB -0.284 41.632 42.059 -0.239 0.000 0.890 22 L HN 0.296 nan 8.230 nan 0.000 0.431 23 S N 0.083 115.648 115.700 -0.225 0.000 2.374 23 S HA -0.238 4.232 4.470 0.000 0.000 0.227 23 S C 1.875 176.448 174.600 -0.044 0.000 1.037 23 S CA 1.441 59.591 58.200 -0.083 0.000 1.024 23 S CB -0.426 62.775 63.200 0.002 0.000 0.861 23 S HN 0.309 nan 8.310 nan 0.000 0.456 24 L N 1.026 122.220 121.223 -0.048 0.000 2.012 24 L HA -0.142 4.198 4.340 0.000 0.000 0.210 24 L C 2.211 179.080 176.870 -0.001 0.000 1.073 24 L CA 0.871 55.708 54.840 -0.004 0.000 0.748 24 L CB -0.640 41.424 42.059 0.009 0.000 0.891 24 L HN 0.283 nan 8.230 nan 0.000 0.431 25 I N -0.457 120.081 120.570 -0.054 0.000 2.194 25 I HA -0.341 3.829 4.170 0.000 0.000 0.246 25 I C 2.427 178.595 176.117 0.086 0.000 1.093 25 I CA 1.808 63.098 61.300 -0.016 0.000 1.355 25 I CB -1.593 36.367 38.000 -0.066 0.000 1.046 25 I HN 0.395 nan 8.210 nan 0.000 0.413 26 H N 0.252 119.333 119.070 0.019 0.000 2.357 26 H HA -0.085 4.471 4.556 0.000 0.000 0.301 26 H C 2.159 177.496 175.328 0.016 0.000 1.082 26 H CA 1.030 57.087 56.048 0.016 0.000 1.342 26 H CB 0.217 29.988 29.762 0.015 0.000 1.389 26 H HN 0.432 nan 8.280 nan 0.000 0.511 27 E N 0.724 121.012 120.200 0.146 0.000 2.072 27 E HA -0.126 4.224 4.350 0.000 0.000 0.191 27 E C 2.160 178.798 176.600 0.063 0.000 0.985 27 E CA 0.851 57.302 56.400 0.085 0.000 0.801 27 E CB 0.050 29.788 29.700 0.064 0.000 0.750 27 E HN 0.445 nan 8.360 nan 0.000 0.452 28 I N 1.339 121.944 120.570 0.060 0.000 2.208 28 I HA -0.288 3.882 4.170 0.000 0.000 0.245 28 I C 2.465 178.609 176.117 0.044 0.000 1.097 28 I CA 1.019 62.346 61.300 0.046 0.000 1.363 28 I CB -0.172 37.853 38.000 0.041 0.000 1.051 28 I HN -0.020 nan 8.210 nan 0.000 0.413 29 K N 1.283 121.717 120.400 0.057 0.000 2.020 29 K HA -0.214 4.107 4.320 0.000 0.000 0.212 29 K C 1.896 178.517 176.600 0.034 0.000 1.050 29 K CA 1.858 58.173 56.287 0.048 0.000 0.929 29 K CB -0.320 32.216 32.500 0.060 0.000 0.714 29 K HN 0.093 nan 8.250 nan 0.000 0.443 30 I N 1.789 122.382 120.570 0.037 0.000 2.163 30 I HA -0.261 3.909 4.170 0.000 0.000 0.243 30 I C 1.669 177.798 176.117 0.021 0.000 1.085 30 I CA 1.526 62.841 61.300 0.025 0.000 1.347 30 I CB -1.380 36.635 38.000 0.025 0.000 1.044 30 I HN 0.268 nan 8.210 nan 0.000 0.408 31 D N 0.412 120.827 120.400 0.025 0.000 2.203 31 D HA -0.196 4.445 4.640 0.000 0.000 0.199 31 D C 2.331 178.640 176.300 0.015 0.000 0.997 31 D CA 0.987 54.999 54.000 0.019 0.000 0.863 31 D CB -0.119 40.694 40.800 0.022 0.000 0.928 31 D HN 0.249 nan 8.370 nan 0.000 0.458 32 R N 0.186 120.696 120.500 0.017 0.000 2.055 32 R HA 0.080 4.420 4.340 0.000 0.000 0.226 32 R C 2.658 178.964 176.300 0.010 0.000 1.135 32 R CA 0.221 56.329 56.100 0.013 0.000 0.959 32 R CB -0.902 29.406 30.300 0.014 0.000 0.854 32 R HN 0.295 nan 8.270 nan 0.000 0.431 33 I N 0.339 120.915 120.570 0.011 0.000 2.248 33 I HA -0.270 3.900 4.170 0.000 0.000 0.248 33 I C 1.897 178.018 176.117 0.007 0.000 1.107 33 I CA 1.481 62.786 61.300 0.008 0.000 1.373 33 I CB -0.272 37.733 38.000 0.007 0.000 1.055 33 I HN 0.117 nan 8.210 nan 0.000 0.418 34 T N -0.432 114.127 114.554 0.008 0.000 3.100 34 T HA 0.146 4.496 4.350 0.000 0.000 0.253 34 T C 1.237 175.941 174.700 0.006 0.000 1.118 34 T CA 0.815 62.919 62.100 0.007 0.000 1.058 34 T CB 0.038 68.911 68.868 0.008 0.000 0.953 34 T HN 0.655 nan 8.240 nan 0.000 0.515 35 G N 2.535 111.339 108.800 0.006 0.000 2.198 35 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 35 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 35 G C 0.249 175.152 174.900 0.005 0.000 1.025 35 G CA 0.303 45.406 45.100 0.005 0.000 0.769 35 G HN 0.525 nan 8.290 nan 0.000 0.507 39 K N 2.870 123.274 120.400 0.007 0.000 2.397 39 K HA 0.044 4.365 4.320 0.000 0.000 0.202 39 K C 1.635 178.244 176.600 0.015 0.000 1.022 39 K CA -0.085 56.207 56.287 0.009 0.000 1.141 39 K CB 0.465 32.967 32.500 0.002 0.000 0.857 39 K HN 0.623 nan 8.250 nan 0.000 0.514 40 Q N 1.130 120.939 119.800 0.015 0.000 2.291 40 Q HA -0.088 4.252 4.340 0.000 0.000 0.206 40 Q C 1.194 177.215 176.000 0.035 0.000 0.976 40 Q CA 1.333 57.148 55.803 0.020 0.000 0.875 40 Q CB -0.037 28.708 28.738 0.012 0.000 0.927 40 Q HN 0.140 nan 8.270 nan 0.000 0.450 41 K N 0.062 120.484 120.400 0.036 0.000 2.167 41 K HA -0.052 4.269 4.320 0.000 0.000 0.203 41 K C 1.977 178.612 176.600 0.058 0.000 1.052 41 K CA 0.685 57.000 56.287 0.047 0.000 0.956 41 K CB 0.013 32.537 32.500 0.040 0.000 0.735 41 K HN 0.145 nan 8.250 nan 0.000 0.451 42 L N 0.362 121.614 121.223 0.048 0.000 2.056 42 L HA -0.028 4.312 4.340 0.000 0.000 0.207 42 L C 1.964 178.887 176.870 0.088 0.000 1.078 42 L CA 1.960 56.832 54.840 0.053 0.000 0.749 42 L CB -0.896 41.178 42.059 0.025 0.000 0.901 42 L HN 0.147 nan 8.230 nan 0.000 0.433 43 G N -1.029 107.821 108.800 0.083 0.000 2.421 43 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 43 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 43 G C 1.685 176.701 174.900 0.192 0.000 1.143 43 G CA 0.692 45.870 45.100 0.129 0.000 0.784 43 G HN 0.441 nan 8.290 nan 0.000 0.541 44 K N 0.720 121.209 120.400 0.149 0.000 2.057 44 K HA 0.068 4.388 4.320 0.000 0.000 0.207 44 K C 2.690 179.423 176.600 0.222 0.000 1.049 44 K CA 1.400 57.809 56.287 0.203 0.000 0.931 44 K CB -0.344 32.237 32.500 0.136 0.000 0.714 44 K HN 0.161 nan 8.250 nan 0.000 0.440 45 A N 0.090 123.003 122.820 0.154 0.000 1.940 45 A HA -0.200 4.120 4.320 0.000 0.000 0.219 45 A C 2.086 179.767 177.584 0.161 0.000 1.176 45 A CA 1.496 53.605 52.037 0.120 0.000 0.631 45 A CB -0.906 18.151 19.000 0.094 0.000 0.814 45 A HN 0.576 nan 8.150 nan 0.000 0.446 46 Y N -0.911 119.431 120.300 0.070 0.000 2.200 46 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 46 Y C 1.968 177.921 175.900 0.088 0.000 1.137 46 Y CA 1.337 59.474 58.100 0.062 0.000 1.163 46 Y CB -0.675 37.824 38.460 0.065 0.000 0.988 46 Y HN 0.381 nan 8.280 nan 0.000 0.518 47 F N 0.791 120.753 119.950 0.020 0.000 2.171 47 F HA -0.217 4.311 4.527 0.001 0.000 0.300 47 F C 2.173 177.925 175.800 -0.080 0.000 1.090 47 F CA 1.802 59.766 58.000 -0.059 0.000 1.293 47 F CB -0.546 38.455 39.000 0.001 0.000 1.013 47 F HN 0.042 nan 8.300 nan 0.000 0.486 48 Q N 0.557 120.226 119.800 -0.217 0.000 2.050 48 Q HA -0.124 4.217 4.340 0.000 0.000 0.202 48 Q C 2.591 178.417 176.000 -0.290 0.000 0.980 48 Q CA 2.201 57.810 55.803 -0.322 0.000 0.840 48 Q CB -1.061 27.606 28.738 -0.119 0.000 0.898 48 Q HN 0.526 nan 8.270 nan 0.000 0.424 49 V N -0.795 118.998 119.914 -0.202 0.000 2.469 49 V HA -0.259 3.861 4.120 0.000 0.000 0.251 49 V C 2.034 177.982 176.094 -0.244 0.000 1.064 49 V CA 1.804 63.993 62.300 -0.186 0.000 1.066 49 V CB -0.913 30.829 31.823 -0.135 0.000 0.667 49 V HN 0.251 nan 8.190 nan 0.000 0.461 50 Q N 0.594 120.194 119.800 -0.332 0.000 2.245 50 Q HA -0.118 4.223 4.340 0.000 0.000 0.201 50 Q C 2.325 178.159 176.000 -0.275 0.000 0.955 50 Q CA 1.546 57.168 55.803 -0.301 0.000 0.870 50 Q CB -0.119 28.431 28.738 -0.313 0.000 0.945 50 Q HN 0.796 nan 8.270 nan 0.000 0.461 51 K N 1.086 121.249 120.400 -0.395 0.000 2.116 51 K HA -0.053 4.267 4.320 0.000 0.000 0.203 51 K C 1.790 178.249 176.600 -0.235 0.000 1.052 51 K CA 0.727 56.792 56.287 -0.371 0.000 0.952 51 K CB 0.017 32.118 32.500 -0.664 0.000 0.729 51 K HN 0.062 nan 8.250 nan 0.000 0.446 52 I N 1.550 121.989 120.570 -0.219 0.000 2.208 52 I HA -0.259 3.911 4.170 0.000 0.000 0.245 52 I C 2.599 178.653 176.117 -0.104 0.000 1.097 52 I CA 1.571 62.786 61.300 -0.142 0.000 1.363 52 I CB -0.333 37.593 38.000 -0.123 0.000 1.051 52 I HN 0.422 nan 8.210 nan 0.000 0.413 53 E N 1.085 121.218 120.200 -0.112 0.000 2.085 53 E HA -0.274 4.077 4.350 0.000 0.000 0.194 53 E C 2.221 178.796 176.600 -0.042 0.000 0.994 53 E CA 1.549 57.904 56.400 -0.074 0.000 0.801 53 E CB -0.007 29.627 29.700 -0.109 0.000 0.743 53 E HN 0.523 nan 8.360 nan 0.000 0.453 54 A N 0.584 123.359 122.820 -0.076 0.000 1.930 54 A HA -0.127 4.193 4.320 0.000 0.000 0.215 54 A C 1.856 179.442 177.584 0.003 0.000 1.176 54 A CA 1.133 53.145 52.037 -0.043 0.000 0.632 54 A CB -0.282 18.672 19.000 -0.076 0.000 0.819 54 A HN 0.245 nan 8.150 nan 0.000 0.445 55 E N -0.542 119.632 120.200 -0.043 0.000 2.051 55 E HA -0.194 4.156 4.350 0.000 0.000 0.192 55 E C 1.930 178.495 176.600 -0.059 0.000 0.991 55 E CA 1.340 57.706 56.400 -0.055 0.000 0.799 55 E CB -0.255 29.394 29.700 -0.085 0.000 0.748 55 E HN 0.500 nan 8.360 nan 0.000 0.449 56 L N 0.069 121.262 121.223 -0.051 0.000 2.083 56 L HA -0.196 4.144 4.340 0.000 0.000 0.209 56 L C 2.161 179.020 176.870 -0.018 0.000 1.083 56 L CA 1.619 56.422 54.840 -0.061 0.000 0.752 56 L CB -0.439 41.595 42.059 -0.041 0.000 0.899 56 L HN 0.140 nan 8.230 nan 0.000 0.433 57 Y N 0.047 120.297 120.300 -0.084 0.000 2.145 57 Y HA -0.278 4.272 4.550 0.000 0.000 0.286 57 Y C 2.612 178.475 175.900 -0.062 0.000 1.145 57 Y CA 2.117 60.178 58.100 -0.066 0.000 1.148 57 Y CB -0.141 38.284 38.460 -0.058 0.000 0.981 57 Y HN 0.347 nan 8.280 nan 0.000 0.507 58 Q N -0.469 119.374 119.800 0.071 0.000 2.061 58 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 58 Q C 2.301 178.253 176.000 -0.080 0.000 0.984 58 Q CA 1.753 57.555 55.803 -0.003 0.000 0.846 58 Q CB -0.938 27.799 28.738 -0.002 0.000 0.902 58 Q HN 0.509 nan 8.270 nan 0.000 0.421 59 L N 0.792 121.943 121.223 -0.120 0.000 2.127 59 L HA -0.136 4.204 4.340 0.000 0.000 0.211 59 L C 2.122 178.911 176.870 -0.134 0.000 1.089 59 L CA 1.335 56.065 54.840 -0.182 0.000 0.757 59 L CB -0.352 41.517 42.059 -0.317 0.000 0.899 59 L HN 0.106 nan 8.230 nan 0.000 0.434 60 I N -0.746 119.739 120.570 -0.142 0.000 2.202 60 I HA -0.285 3.885 4.170 0.000 0.000 0.242 60 I C 2.410 178.469 176.117 -0.098 0.000 1.091 60 I CA 1.311 62.538 61.300 -0.121 0.000 1.368 60 I CB -0.287 37.574 38.000 -0.232 0.000 1.058 60 I HN 0.175 nan 8.210 nan 0.000 0.410 61 K N 0.029 120.323 120.400 -0.177 0.000 2.209 61 K HA -0.100 4.220 4.320 0.000 0.000 0.204 61 K C 1.941 178.515 176.600 -0.042 0.000 1.048 61 K CA 1.014 57.224 56.287 -0.128 0.000 0.940 61 K CB 0.080 32.497 32.500 -0.139 0.000 0.729 61 K HN 0.166 nan 8.250 nan 0.000 0.451 62 V N -0.326 119.565 119.914 -0.039 0.000 2.599 62 V HA -0.099 4.021 4.120 0.000 0.000 0.245 62 V C 1.960 178.040 176.094 -0.023 0.000 1.046 62 V CA 1.237 63.524 62.300 -0.021 0.000 1.065 62 V CB 0.313 32.116 31.823 -0.034 0.000 0.703 62 V HN 0.190 nan 8.190 nan 0.000 0.464 63 S N -1.424 114.260 115.700 -0.027 0.000 2.419 63 S HA -0.057 4.413 4.470 0.000 0.000 0.233 63 S C 0.606 175.020 174.600 -0.311 0.000 1.016 63 S CA 0.870 59.001 58.200 -0.114 0.000 0.974 63 S CB -0.226 62.947 63.200 -0.045 0.000 0.786 63 S HN 0.688 nan 8.310 nan 0.000 0.492 64 H N 0.047 119.087 119.070 -0.051 0.000 2.840 64 H HA 0.224 4.780 4.556 0.000 0.000 0.340 64 H C -0.124 175.155 175.328 -0.081 0.000 1.004 64 H CA -0.803 55.200 56.048 -0.075 0.000 1.288 64 H CB 0.953 30.639 29.762 -0.128 0.000 1.607 64 H HN 0.446 nan 8.280 nan 0.000 0.522 65 H N 0.000 119.108 119.070 0.063 0.000 2.539 65 H HA 0.000 4.556 4.556 0.001 0.000 0.296 65 H CA 0.000 56.067 56.048 0.032 0.000 1.023 65 H CB 0.000 29.773 29.762 0.019 0.000 1.292 65 H HN 0.000 nan 8.280 nan 0.000 0.496