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 3kxy_1_U DATA FIRST_RESID 16 DATA SEQUENCE GTEAVGHFEG RSVTRAAVRG EDRSSVAGLA RWLARNVXXX XXXEQALQRL DATA SEQUENCE ADGDGTPLEA RTVRRR 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 16 G C 0.000 174.902 174.900 0.004 0.000 0.946 16 G CA 0.000 45.102 45.100 0.003 0.000 0.502 17 T N -1.068 113.489 114.554 0.005 0.000 2.889 17 T HA 0.643 4.993 4.350 -0.000 0.000 0.291 17 T C 0.382 175.086 174.700 0.006 0.000 0.995 17 T CA -0.584 61.519 62.100 0.006 0.000 1.092 17 T CB 1.839 70.711 68.868 0.006 0.000 0.954 17 T HN 0.675 nan 8.240 nan 0.000 0.506 18 E N 1.799 122.004 120.200 0.007 0.000 2.319 18 E HA 0.551 4.901 4.350 -0.000 0.000 0.268 18 E C -0.193 176.413 176.600 0.011 0.000 1.050 18 E CA -1.303 55.101 56.400 0.008 0.000 0.878 18 E CB 0.870 30.575 29.700 0.007 0.000 1.066 18 E HN 0.812 nan 8.360 nan 0.000 0.406 19 A N 2.243 125.070 122.820 0.011 0.000 2.388 19 A HA 0.364 4.684 4.320 -0.000 0.000 0.257 19 A C -0.367 177.230 177.584 0.021 0.000 1.095 19 A CA -0.674 51.372 52.037 0.015 0.000 0.791 19 A CB 0.636 19.644 19.000 0.014 0.000 1.029 19 A HN 0.418 nan 8.150 nan 0.000 0.489 20 V N 3.347 123.279 119.914 0.029 0.000 2.325 20 V HA 0.499 4.618 4.120 -0.000 0.000 0.280 20 V C 1.007 177.139 176.094 0.062 0.000 1.016 20 V CA -0.048 62.277 62.300 0.042 0.000 0.818 20 V CB 0.880 32.730 31.823 0.044 0.000 1.019 20 V HN 1.198 nan 8.190 nan 0.000 0.434 21 G N 2.398 111.238 108.800 0.066 0.000 2.588 21 G HA2 0.437 4.397 3.960 -0.000 0.000 0.278 21 G HA3 0.437 4.397 3.960 -0.000 0.000 0.278 21 G C -0.901 174.099 174.900 0.167 0.000 1.307 21 G CA -0.110 45.049 45.100 0.098 0.000 1.016 21 G HN 0.815 nan 8.290 nan 0.000 0.503 22 H N -1.947 117.172 119.070 0.082 0.000 2.947 22 H HA 0.549 5.104 4.556 -0.000 0.000 0.354 22 H C -2.086 173.353 175.328 0.184 0.000 1.085 22 H CA -0.848 55.261 56.048 0.100 0.000 1.253 22 H CB 1.726 31.521 29.762 0.056 0.000 1.757 22 H HN 0.418 nan 8.280 nan 0.000 0.523 23 F N 4.854 124.546 119.950 -0.429 0.000 2.787 23 F HA 0.262 4.789 4.527 0.000 0.000 0.340 23 F C -0.783 174.842 175.800 -0.292 0.000 1.232 23 F CA -0.568 57.292 58.000 -0.233 0.000 1.051 23 F CB 1.093 40.025 39.000 -0.114 0.000 1.330 23 F HN 0.748 nan 8.300 nan 0.000 0.522 24 E N 3.986 123.756 120.200 -0.717 0.000 2.297 24 E HA -0.220 4.130 4.350 -0.000 0.000 0.228 24 E C 0.982 177.387 176.600 -0.325 0.000 1.213 24 E CA 1.280 57.344 56.400 -0.561 0.000 0.712 24 E CB -1.552 27.683 29.700 -0.776 0.000 1.202 24 E HN 1.503 nan 8.360 nan 0.000 0.376 25 G N 0.052 108.662 108.800 -0.317 0.000 2.153 25 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.252 25 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.252 25 G C 0.162 174.961 174.900 -0.167 0.000 0.994 25 G CA 0.712 45.741 45.100 -0.117 0.000 0.698 25 G HN 0.330 nan 8.290 nan 0.000 0.521 26 R N 0.213 120.495 120.500 -0.364 0.000 2.621 26 R HA 0.593 4.933 4.340 -0.000 0.000 0.292 26 R C 0.418 176.629 176.300 -0.149 0.000 0.969 26 R CA -0.057 55.953 56.100 -0.150 0.000 0.887 26 R CB 1.719 31.994 30.300 -0.041 0.000 1.180 26 R HN 0.424 nan 8.270 nan 0.000 0.450 27 S N 0.895 116.597 115.700 0.002 0.000 2.576 27 S HA 0.442 4.912 4.470 -0.000 0.000 0.276 27 S C 0.161 174.783 174.600 0.037 0.000 1.339 27 S CA -0.603 57.634 58.200 0.062 0.000 1.039 27 S CB 1.168 64.416 63.200 0.080 0.000 0.902 27 S HN 0.269 nan 8.310 nan 0.000 0.516 28 V N 2.178 122.121 119.914 0.048 0.000 2.709 28 V HA 0.782 4.902 4.120 -0.000 0.000 0.308 28 V C 0.020 176.127 176.094 0.021 0.000 1.062 28 V CA -0.547 61.769 62.300 0.025 0.000 0.901 28 V CB 1.726 33.560 31.823 0.017 0.000 1.003 28 V HN 1.218 nan 8.190 nan 0.000 0.425 29 T N 0.829 115.388 114.554 0.007 0.000 2.909 29 T HA 0.723 5.072 4.350 -0.000 0.000 0.299 29 T C -0.570 174.126 174.700 -0.007 0.000 1.073 29 T CA -0.933 61.170 62.100 0.005 0.000 0.999 29 T CB 2.074 70.947 68.868 0.009 0.000 1.098 29 T HN 0.546 nan 8.240 nan 0.000 0.477 30 R N 0.937 121.433 120.500 -0.008 0.000 2.679 30 R HA 0.642 4.982 4.340 -0.000 0.000 0.268 30 R C -0.389 175.905 176.300 -0.011 0.000 1.044 30 R CA 0.529 56.621 56.100 -0.013 0.000 1.105 30 R CB -0.108 30.185 30.300 -0.011 0.000 0.989 30 R HN 1.085 nan 8.270 nan 0.000 0.447 31 A N 2.555 125.367 122.820 -0.014 0.000 2.486 31 A HA 0.717 5.037 4.320 -0.000 0.000 0.300 31 A C -0.954 176.623 177.584 -0.012 0.000 1.048 31 A CA -0.425 51.605 52.037 -0.011 0.000 0.696 31 A CB 1.458 20.451 19.000 -0.012 0.000 1.278 31 A HN 0.949 nan 8.150 nan 0.000 0.405 32 A N 0.674 123.489 122.820 -0.009 0.000 2.555 32 A HA 0.424 4.744 4.320 -0.000 0.000 0.233 32 A C 0.338 177.916 177.584 -0.011 0.000 1.060 32 A CA 0.109 52.141 52.037 -0.008 0.000 0.759 32 A CB -0.178 18.819 19.000 -0.005 0.000 0.995 32 A HN 1.491 nan 8.150 nan 0.000 0.506 33 V N 5.198 125.105 119.914 -0.012 0.000 2.149 33 V HA 0.061 4.181 4.120 -0.000 0.000 0.245 33 V C 1.148 177.235 176.094 -0.012 0.000 1.349 33 V CA -0.247 62.044 62.300 -0.014 0.000 1.289 33 V CB -0.834 30.979 31.823 -0.017 0.000 1.401 33 V HN 0.853 nan 8.190 nan 0.000 0.501 34 R N 3.305 123.799 120.500 -0.010 0.000 2.473 34 R HA 0.346 4.686 4.340 -0.000 0.000 0.315 34 R C 0.083 176.377 176.300 -0.011 0.000 0.972 34 R CA 0.881 56.977 56.100 -0.007 0.000 1.047 34 R CB 0.325 30.622 30.300 -0.004 0.000 0.932 34 R HN 0.711 nan 8.270 nan 0.000 0.411 35 G N 3.387 112.181 108.800 -0.010 0.000 2.646 35 G HA2 0.343 4.303 3.960 -0.000 0.000 0.291 35 G HA3 0.343 4.303 3.960 -0.000 0.000 0.291 35 G C -1.506 173.386 174.900 -0.013 0.000 1.445 35 G CA -0.705 44.384 45.100 -0.017 0.000 0.814 35 G HN 0.606 nan 8.290 nan 0.000 0.495 36 E N -0.121 120.064 120.200 -0.024 0.000 2.378 36 E HA 0.429 4.779 4.350 -0.000 0.000 0.265 36 E C -1.448 175.128 176.600 -0.039 0.000 0.932 36 E CA -0.852 55.537 56.400 -0.018 0.000 0.795 36 E CB 2.365 32.060 29.700 -0.008 0.000 1.296 36 E HN 0.238 nan 8.360 nan 0.000 0.438 37 D N 0.482 120.868 120.400 -0.025 0.000 2.368 37 D HA 0.014 4.654 4.640 -0.000 0.000 0.268 37 D C -0.154 176.100 176.300 -0.076 0.000 1.298 37 D CA 0.397 54.377 54.000 -0.033 0.000 0.938 37 D CB 0.143 40.940 40.800 -0.005 0.000 1.101 37 D HN 0.373 nan 8.370 nan 0.000 0.509 38 R N 1.768 122.219 120.500 -0.083 0.000 2.572 38 R HA 0.123 4.463 4.340 -0.000 0.000 0.370 38 R C 0.873 177.125 176.300 -0.081 0.000 1.005 38 R CA -0.155 55.876 56.100 -0.116 0.000 1.146 38 R CB 0.546 30.767 30.300 -0.132 0.000 1.390 38 R HN 0.164 nan 8.270 nan 0.000 0.553 39 S N -0.423 115.244 115.700 -0.055 0.000 2.603 39 S HA 0.207 4.677 4.470 -0.000 0.000 0.232 39 S C -0.072 174.511 174.600 -0.028 0.000 1.016 39 S CA -0.310 57.867 58.200 -0.040 0.000 0.976 39 S CB 0.538 63.719 63.200 -0.032 0.000 0.921 39 S HN 0.162 nan 8.310 nan 0.000 0.516 40 S N 0.023 115.707 115.700 -0.026 0.000 2.600 40 S HA 0.530 5.000 4.470 -0.000 0.000 0.300 40 S C 1.216 175.812 174.600 -0.007 0.000 1.087 40 S CA -0.244 57.949 58.200 -0.012 0.000 0.965 40 S CB 1.645 64.843 63.200 -0.004 0.000 1.089 40 S HN 0.401 nan 8.310 nan 0.000 0.496 41 V N 1.904 121.819 119.914 0.002 0.000 2.488 41 V HA 0.225 4.345 4.120 -0.000 0.000 0.246 41 V C 2.294 178.403 176.094 0.024 0.000 1.046 41 V CA 1.583 63.889 62.300 0.010 0.000 1.053 41 V CB -1.569 30.260 31.823 0.009 0.000 0.679 41 V HN 0.854 nan 8.190 nan 0.000 0.458 42 A N 1.540 124.374 122.820 0.023 0.000 1.897 42 A HA 0.129 4.449 4.320 -0.000 0.000 0.215 42 A C 2.375 179.989 177.584 0.050 0.000 1.181 42 A CA 1.707 53.764 52.037 0.033 0.000 0.620 42 A CB -1.456 17.559 19.000 0.025 0.000 0.821 42 A HN 0.662 nan 8.150 nan 0.000 0.443 43 G N -0.218 108.607 108.800 0.042 0.000 2.422 43 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 43 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 43 G C 1.556 176.512 174.900 0.094 0.000 1.146 43 G CA 1.089 46.223 45.100 0.057 0.000 0.769 43 G HN 0.422 nan 8.290 nan 0.000 0.547 44 L N 0.345 121.605 121.223 0.063 0.000 2.049 44 L HA 0.068 4.408 4.340 -0.000 0.000 0.203 44 L C 3.419 180.397 176.870 0.179 0.000 1.074 44 L CA 0.908 55.802 54.840 0.090 0.000 0.749 44 L CB -0.463 41.608 42.059 0.021 0.000 0.907 44 L HN 0.279 nan 8.230 nan 0.000 0.439 45 A N 0.181 123.069 122.820 0.113 0.000 1.908 45 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 45 A C 2.393 180.043 177.584 0.110 0.000 1.181 45 A CA 2.097 54.194 52.037 0.101 0.000 0.627 45 A CB -0.629 18.407 19.000 0.061 0.000 0.818 45 A HN 0.364 nan 8.150 nan 0.000 0.445 46 R N -2.237 118.331 120.500 0.113 0.000 2.189 46 R HA -0.131 4.209 4.340 -0.000 0.000 0.218 46 R C 1.879 178.252 176.300 0.122 0.000 1.074 46 R CA 1.222 57.377 56.100 0.092 0.000 0.991 46 R CB -0.309 30.037 30.300 0.076 0.000 0.883 46 R HN 0.743 nan 8.270 nan 0.000 0.457 47 W N 0.553 121.852 121.300 -0.001 0.000 2.453 47 W HA -0.026 4.633 4.660 -0.000 0.000 0.289 47 W C 1.183 177.701 176.519 -0.001 0.000 1.215 47 W CA 0.850 58.194 57.345 -0.001 0.000 1.297 47 W CB -0.006 29.453 29.460 -0.002 0.000 1.113 47 W HN -0.003 nan 8.180 nan 0.000 0.551 48 L N 0.678 122.033 121.223 0.219 0.000 2.046 48 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 48 L C 2.726 179.517 176.870 -0.132 0.000 1.077 48 L CA 1.395 56.261 54.840 0.043 0.000 0.747 48 L CB -1.384 40.774 42.059 0.165 0.000 0.896 48 L HN 0.074 nan 8.230 nan 0.000 0.432 49 A N -0.072 122.705 122.820 -0.072 0.000 2.024 49 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 49 A C 2.340 179.840 177.584 -0.141 0.000 1.164 49 A CA 1.389 53.378 52.037 -0.081 0.000 0.643 49 A CB -0.443 18.533 19.000 -0.039 0.000 0.806 49 A HN 0.354 nan 8.150 nan 0.000 0.451 50 R N -1.162 119.202 120.500 -0.226 0.000 2.240 50 R HA 0.049 4.389 4.340 -0.000 0.000 0.203 50 R C 0.557 176.661 176.300 -0.326 0.000 1.011 50 R CA 0.869 56.816 56.100 -0.254 0.000 1.007 50 R CB 0.036 30.176 30.300 -0.266 0.000 0.911 50 R HN 0.444 nan 8.270 nan 0.000 0.468 51 N N -0.621 117.815 118.700 -0.440 0.000 2.193 51 N HA 0.024 4.764 4.740 -0.000 0.000 0.210 51 N C 0.113 175.475 175.510 -0.245 0.000 1.215 51 N CA 0.249 53.048 53.050 -0.418 0.000 0.901 51 N CB 1.240 39.283 38.487 -0.741 0.000 1.060 51 N HN -0.003 nan 8.380 nan 0.000 0.508 60 Q N 0.634 120.442 119.800 0.014 0.000 2.245 60 Q HA 0.131 4.471 4.340 -0.000 0.000 0.201 60 Q C 1.607 177.614 176.000 0.011 0.000 0.955 60 Q CA 1.366 57.175 55.803 0.011 0.000 0.870 60 Q CB -0.084 28.660 28.738 0.009 0.000 0.945 60 Q HN 0.235 nan 8.270 nan 0.000 0.461 61 A N 1.303 124.131 122.820 0.013 0.000 1.970 61 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 61 A C 2.092 179.685 177.584 0.015 0.000 1.170 61 A CA 0.583 52.628 52.037 0.013 0.000 0.645 61 A CB -0.481 18.528 19.000 0.015 0.000 0.816 61 A HN 0.329 nan 8.150 nan 0.000 0.447 62 L N -0.957 120.276 121.223 0.018 0.000 2.270 62 L HA -0.091 4.248 4.340 -0.000 0.000 0.210 62 L C 2.572 179.450 176.870 0.013 0.000 1.104 62 L CA 1.439 56.290 54.840 0.019 0.000 0.804 62 L CB -0.114 41.961 42.059 0.028 0.000 0.937 62 L HN 0.506 nan 8.230 nan 0.000 0.450 63 Q N 0.596 120.403 119.800 0.012 0.000 2.135 63 Q HA -0.238 4.101 4.340 -0.000 0.000 0.204 63 Q C 2.098 178.101 176.000 0.005 0.000 0.981 63 Q CA 1.877 57.685 55.803 0.008 0.000 0.856 63 Q CB -0.059 28.684 28.738 0.008 0.000 0.902 63 Q HN 0.405 nan 8.270 nan 0.000 0.425 64 R N -0.852 119.651 120.500 0.006 0.000 2.115 64 R HA -0.021 4.318 4.340 -0.000 0.000 0.226 64 R C 1.907 178.209 176.300 0.003 0.000 1.100 64 R CA 1.084 57.186 56.100 0.004 0.000 0.980 64 R CB -0.169 30.134 30.300 0.005 0.000 0.875 64 R HN 0.208 nan 8.270 nan 0.000 0.445 65 L N 0.184 121.409 121.223 0.004 0.000 2.240 65 L HA 0.074 4.414 4.340 -0.000 0.000 0.211 65 L C 2.261 179.131 176.870 -0.001 0.000 1.106 65 L CA 1.287 56.128 54.840 0.002 0.000 0.793 65 L CB -0.483 41.579 42.059 0.005 0.000 0.927 65 L HN 0.144 nan 8.230 nan 0.000 0.446 66 A N -0.871 121.949 122.820 -0.001 0.000 1.970 66 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 66 A C 1.810 179.391 177.584 -0.005 0.000 1.170 66 A CA 1.398 53.432 52.037 -0.005 0.000 0.645 66 A CB -0.313 18.684 19.000 -0.003 0.000 0.816 66 A HN 0.319 nan 8.150 nan 0.000 0.447 67 D N -1.662 118.737 120.400 -0.003 0.000 2.333 67 D HA 0.260 4.900 4.640 -0.000 0.000 0.208 67 D C 1.504 177.802 176.300 -0.003 0.000 0.984 67 D CA 1.300 55.298 54.000 -0.003 0.000 0.873 67 D CB 0.285 41.084 40.800 -0.001 0.000 0.935 67 D HN 0.560 nan 8.370 nan 0.000 0.521 68 G N 0.774 109.572 108.800 -0.003 0.000 2.232 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 68 G C 0.190 175.089 174.900 -0.001 0.000 0.996 68 G CA 0.015 45.114 45.100 -0.003 0.000 0.626 68 G HN 0.318 nan 8.290 nan 0.000 0.509 69 D N 1.895 122.295 120.400 -0.001 0.000 2.455 69 D HA 0.526 5.166 4.640 -0.000 0.000 0.234 69 D C 0.931 177.232 176.300 0.001 0.000 1.224 69 D CA 1.087 55.087 54.000 0.000 0.000 0.999 69 D CB -0.139 40.662 40.800 0.000 0.000 1.072 69 D HN 0.541 nan 8.370 nan 0.000 0.514 70 G N 1.282 110.083 108.800 0.001 0.000 3.016 70 G HA2 0.363 4.323 3.960 -0.000 0.000 0.270 70 G HA3 0.363 4.323 3.960 -0.000 0.000 0.270 70 G C -0.389 174.512 174.900 0.002 0.000 1.352 70 G CA -0.586 44.516 45.100 0.002 0.000 1.060 70 G HN 0.251 nan 8.290 nan 0.000 0.538 71 T N 2.847 117.402 114.554 0.003 0.000 2.829 71 T HA 0.309 4.658 4.350 -0.000 0.000 0.293 71 T C -1.840 172.862 174.700 0.002 0.000 0.970 71 T CA -0.147 61.955 62.100 0.002 0.000 1.168 71 T CB 0.676 69.546 68.868 0.003 0.000 0.911 71 T HN 0.208 nan 8.240 nan 0.000 0.535 72 P HA 0.203 nan 4.420 nan 0.000 0.271 72 P C 0.880 178.181 177.300 0.001 0.000 1.233 72 P CA -0.486 62.615 63.100 0.001 0.000 0.789 72 P CB 0.566 32.267 31.700 0.001 0.000 0.951 73 L N 0.421 121.644 121.223 0.001 0.000 2.376 73 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 73 L C 1.755 178.625 176.870 0.001 0.000 1.133 73 L CA 1.210 56.051 54.840 0.001 0.000 0.816 73 L CB -0.520 41.540 42.059 0.001 0.000 0.933 73 L HN 0.373 nan 8.230 nan 0.000 0.449 74 E N 0.636 120.836 120.200 0.001 0.000 2.110 74 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 74 E C 2.177 178.778 176.600 0.001 0.000 0.988 74 E CA 1.307 57.708 56.400 0.001 0.000 0.804 74 E CB -0.216 29.484 29.700 0.001 0.000 0.745 74 E HN 0.415 nan 8.360 nan 0.000 0.458 75 A N 0.631 123.451 122.820 0.001 0.000 2.208 75 A HA 0.023 4.343 4.320 -0.000 0.000 0.209 75 A C 0.672 178.258 177.584 0.002 0.000 1.161 75 A CA 0.067 52.105 52.037 0.002 0.000 0.782 75 A CB 0.036 19.037 19.000 0.002 0.000 0.816 75 A HN -0.078 nan 8.150 nan 0.000 0.477 76 R N 1.188 121.689 120.500 0.002 0.000 2.390 76 R HA 0.278 4.617 4.340 -0.000 0.000 0.291 76 R C -0.046 176.255 176.300 0.002 0.000 1.070 76 R CA 0.299 56.400 56.100 0.002 0.000 1.014 76 R CB 0.389 30.690 30.300 0.002 0.000 1.007 76 R HN 0.364 nan 8.270 nan 0.000 0.466 77 T N -0.956 113.599 114.554 0.002 0.000 2.767 77 T HA 0.486 4.836 4.350 -0.000 0.000 0.288 77 T C 0.040 174.741 174.700 0.002 0.000 0.963 77 T CA -0.683 61.418 62.100 0.002 0.000 1.019 77 T CB 0.943 69.812 68.868 0.002 0.000 0.923 77 T HN 0.192 nan 8.240 nan 0.000 0.468 78 V N 4.709 124.624 119.914 0.001 0.000 2.540 78 V HA 0.741 4.861 4.120 -0.000 0.000 0.302 78 V C -0.052 176.043 176.094 0.001 0.000 1.035 78 V CA -1.223 61.078 62.300 0.001 0.000 0.873 78 V CB 1.426 33.250 31.823 0.001 0.000 0.992 78 V HN 1.126 nan 8.190 nan 0.000 0.428 79 R N 2.908 123.409 120.500 0.001 0.000 2.538 79 R HA 0.674 5.014 4.340 -0.000 0.000 0.292 79 R C -0.496 175.805 176.300 0.001 0.000 1.008 79 R CA -0.862 55.238 56.100 0.001 0.000 0.896 79 R CB 2.006 32.307 30.300 0.001 0.000 1.187 79 R HN 0.689 nan 8.270 nan 0.000 0.440 80 R N 2.172 122.673 120.500 0.001 0.000 2.784 80 R HA 0.162 4.502 4.340 -0.000 0.000 0.266 80 R C -0.455 175.846 176.300 0.001 0.000 1.044 80 R CA 0.269 56.370 56.100 0.001 0.000 1.151 80 R CB 0.737 31.038 30.300 0.001 0.000 1.037 80 R HN 0.796 nan 8.270 nan 0.000 0.478 81 R N 0.000 120.501 120.500 0.001 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 56.101 56.100 0.001 0.000 0.921 81 R CB 0.000 30.301 30.300 0.002 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535