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 3hug_1_D DATA FIRST_RESID 24 DATA SEQUENCE DHHYAMWDAA YVLGALSAAD RREFEAHLAG CPECRGAVTE LCGVPALLSQ DATA SEQUENCE LDRDEVAAIS ES 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.402 176.300 0.169 0.000 2.045 24 D CA 0.000 54.063 54.000 0.105 0.000 0.868 24 D CB 0.000 40.848 40.800 0.079 0.000 0.688 25 H N 0.150 119.237 119.070 0.029 0.000 2.727 25 H HA 0.326 4.882 4.556 -0.000 0.000 0.330 25 H C 0.948 176.268 175.328 -0.013 0.000 0.986 25 H CA -0.087 55.973 56.048 0.020 0.000 1.251 25 H CB -0.105 29.675 29.762 0.031 0.000 1.493 25 H HN 0.148 nan 8.280 nan 0.000 0.515 26 H N 1.845 120.717 119.070 -0.330 0.000 2.421 26 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 26 H C 0.359 175.403 175.328 -0.474 0.000 1.087 26 H CA 1.122 56.973 56.048 -0.329 0.000 1.330 26 H CB -0.255 29.354 29.762 -0.256 0.000 1.388 26 H HN 0.440 nan 8.280 nan 0.000 0.526 27 Y N 1.496 121.138 120.300 -1.097 0.000 2.365 27 Y HA -0.164 4.386 4.550 -0.000 0.000 0.287 27 Y C 2.799 178.351 175.900 -0.581 0.000 1.162 27 Y CA 0.623 57.980 58.100 -1.239 0.000 1.260 27 Y CB -0.748 36.906 38.460 -1.343 0.000 0.976 27 Y HN 0.537 nan 8.280 nan 0.000 0.548 28 A N -0.715 121.822 122.820 -0.472 0.000 2.070 28 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 28 A C 2.020 179.612 177.584 0.012 0.000 1.159 28 A CA 1.465 53.385 52.037 -0.194 0.000 0.656 28 A CB -0.460 18.399 19.000 -0.236 0.000 0.800 28 A HN 0.250 nan 8.150 nan 0.000 0.453 29 M N -1.994 117.651 119.600 0.075 0.000 2.595 29 M HA 0.027 4.507 4.480 -0.000 0.000 0.248 29 M C 0.737 177.175 176.300 0.230 0.000 1.119 29 M CA -0.111 55.289 55.300 0.167 0.000 1.079 29 M CB -1.170 31.541 32.600 0.184 0.000 1.472 29 M HN 0.673 nan 8.290 nan 0.000 0.501 30 W N 1.395 122.562 121.300 -0.222 0.000 3.139 30 W HA 0.036 4.696 4.660 -0.000 0.000 0.260 30 W C 1.738 177.963 176.519 -0.489 0.000 1.312 30 W CA -0.028 57.059 57.345 -0.431 0.000 1.606 30 W CB -0.907 28.090 29.460 -0.771 0.000 1.118 30 W HN 0.400 nan 8.180 nan 0.000 0.675 31 D N 0.266 120.659 120.400 -0.012 0.000 2.104 31 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 31 D C 2.011 178.387 176.300 0.127 0.000 0.994 31 D CA 2.147 56.219 54.000 0.120 0.000 0.830 31 D CB -1.071 39.852 40.800 0.205 0.000 0.959 31 D HN 0.072 nan 8.370 nan 0.000 0.452 32 A N 1.333 124.192 122.820 0.066 0.000 1.877 32 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 32 A C 2.539 180.130 177.584 0.011 0.000 1.186 32 A CA 2.683 54.744 52.037 0.041 0.000 0.620 32 A CB -1.095 17.915 19.000 0.017 0.000 0.822 32 A HN 0.404 nan 8.150 nan 0.000 0.443 33 A N -1.554 121.246 122.820 -0.034 0.000 1.940 33 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 33 A C 2.132 179.703 177.584 -0.021 0.000 1.176 33 A CA 1.777 53.770 52.037 -0.072 0.000 0.631 33 A CB -0.798 18.099 19.000 -0.170 0.000 0.814 33 A HN 0.752 nan 8.150 nan 0.000 0.446 34 Y N 0.541 120.772 120.300 -0.115 0.000 2.089 34 Y HA -0.171 4.379 4.550 -0.000 0.000 0.282 34 Y C 2.357 178.277 175.900 0.034 0.000 1.139 34 Y CA 2.077 60.163 58.100 -0.023 0.000 1.123 34 Y CB -0.519 37.961 38.460 0.035 0.000 0.980 34 Y HN 0.046 nan 8.280 nan 0.000 0.493 35 V N 0.751 120.672 119.914 0.012 0.000 2.626 35 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 35 V C 2.289 178.318 176.094 -0.108 0.000 1.067 35 V CA 1.726 63.973 62.300 -0.089 0.000 1.081 35 V CB -0.642 31.219 31.823 0.064 0.000 0.686 35 V HN 0.452 nan 8.190 nan 0.000 0.468 36 L N 0.142 121.323 121.223 -0.070 0.000 2.552 36 L HA 0.206 4.546 4.340 -0.000 0.000 0.227 36 L C 1.744 178.563 176.870 -0.084 0.000 1.146 36 L CA 0.963 55.765 54.840 -0.065 0.000 0.858 36 L CB -0.569 41.464 42.059 -0.044 0.000 0.969 36 L HN 0.566 nan 8.230 nan 0.000 0.451 37 G N -0.242 108.486 108.800 -0.120 0.000 2.132 37 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.234 37 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.234 37 G C 0.703 175.559 174.900 -0.075 0.000 0.989 37 G CA 0.266 45.301 45.100 -0.110 0.000 0.676 37 G HN 0.432 nan 8.290 nan 0.000 0.522 38 A N -0.851 121.925 122.820 -0.073 0.000 2.308 38 A HA 0.700 5.020 4.320 -0.000 0.000 0.217 38 A C 0.876 178.411 177.584 -0.082 0.000 1.216 38 A CA 0.321 52.314 52.037 -0.073 0.000 0.864 38 A CB 0.214 19.165 19.000 -0.082 0.000 0.902 38 A HN 0.587 nan 8.150 nan 0.000 0.499 39 L N 1.667 122.853 121.223 -0.061 0.000 2.380 39 L HA 0.248 4.588 4.340 -0.000 0.000 0.273 39 L C 1.195 178.056 176.870 -0.014 0.000 1.138 39 L CA -0.018 54.790 54.840 -0.053 0.000 0.832 39 L CB 0.854 42.944 42.059 0.050 0.000 1.124 39 L HN 0.393 nan 8.230 nan 0.000 0.454 40 S N 2.391 118.075 115.700 -0.026 0.000 2.580 40 S HA 0.217 4.687 4.470 -0.000 0.000 0.266 40 S C 1.457 176.088 174.600 0.051 0.000 1.354 40 S CA -0.082 58.121 58.200 0.006 0.000 1.008 40 S CB 0.490 63.690 63.200 -0.000 0.000 0.898 40 S HN 0.763 nan 8.310 nan 0.000 0.555 41 A N 2.385 125.235 122.820 0.049 0.000 1.903 41 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 41 A C 2.469 180.111 177.584 0.096 0.000 1.191 41 A CA 2.411 54.489 52.037 0.069 0.000 0.638 41 A CB -1.805 17.225 19.000 0.050 0.000 0.823 41 A HN 1.439 nan 8.150 nan 0.000 0.451 42 A N -0.439 122.434 122.820 0.089 0.000 1.877 42 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 42 A C 1.829 179.517 177.584 0.174 0.000 1.186 42 A CA 2.002 54.108 52.037 0.114 0.000 0.620 42 A CB -0.693 18.366 19.000 0.097 0.000 0.822 42 A HN 0.455 nan 8.150 nan 0.000 0.443 43 D N -0.971 119.535 120.400 0.177 0.000 2.144 43 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 43 D C 2.071 178.601 176.300 0.384 0.000 0.984 43 D CA 1.221 55.397 54.000 0.293 0.000 0.834 43 D CB -0.284 40.553 40.800 0.062 0.000 0.955 43 D HN 0.505 nan 8.370 nan 0.000 0.465 44 R N 0.391 121.058 120.500 0.278 0.000 2.096 44 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 44 R C 2.138 178.609 176.300 0.285 0.000 1.127 44 R CA 1.102 57.408 56.100 0.343 0.000 0.968 44 R CB 0.119 30.584 30.300 0.274 0.000 0.861 44 R HN 0.036 nan 8.270 nan 0.000 0.440 45 R N 0.250 120.869 120.500 0.199 0.000 2.075 45 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 45 R C 2.224 178.580 176.300 0.094 0.000 1.126 45 R CA 1.791 57.967 56.100 0.127 0.000 0.963 45 R CB -0.129 30.230 30.300 0.098 0.000 0.858 45 R HN 0.358 nan 8.270 nan 0.000 0.435 46 E N -0.391 119.898 120.200 0.147 0.000 2.085 46 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 46 E C 1.677 178.215 176.600 -0.104 0.000 0.994 46 E CA 1.285 57.731 56.400 0.076 0.000 0.801 46 E CB -0.165 29.669 29.700 0.224 0.000 0.743 46 E HN 0.233 nan 8.360 nan 0.000 0.453 47 F N 1.904 121.767 119.950 -0.146 0.000 2.206 47 F HA -0.069 4.457 4.527 -0.000 0.000 0.298 47 F C 1.983 177.591 175.800 -0.321 0.000 1.090 47 F CA 1.239 59.036 58.000 -0.338 0.000 1.323 47 F CB 0.050 39.019 39.000 -0.052 0.000 1.028 47 F HN -0.092 nan 8.300 nan 0.000 0.492 48 E N 0.152 120.212 120.200 -0.234 0.000 2.077 48 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 48 E C 2.391 178.815 176.600 -0.293 0.000 0.989 48 E CA 0.998 57.219 56.400 -0.298 0.000 0.800 48 E CB -0.407 29.251 29.700 -0.071 0.000 0.746 48 E HN 0.463 nan 8.360 nan 0.000 0.452 49 A N 1.186 123.882 122.820 -0.208 0.000 1.859 49 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 49 A C 1.994 179.412 177.584 -0.277 0.000 1.198 49 A CA 2.213 54.138 52.037 -0.187 0.000 0.629 49 A CB -1.034 17.901 19.000 -0.108 0.000 0.830 49 A HN 0.387 nan 8.150 nan 0.000 0.446 50 H N -0.295 118.467 119.070 -0.514 0.000 2.387 50 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 50 H C 1.728 176.738 175.328 -0.532 0.000 1.099 50 H CA 1.921 57.618 56.048 -0.584 0.000 1.315 50 H CB -0.292 28.847 29.762 -1.038 0.000 1.380 50 H HN 0.370 nan 8.280 nan 0.000 0.513 51 L N -0.347 120.448 121.223 -0.713 0.000 2.131 51 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 51 L C 2.728 179.334 176.870 -0.440 0.000 1.092 51 L CA 0.874 55.316 54.840 -0.663 0.000 0.759 51 L CB -0.593 41.047 42.059 -0.698 0.000 0.903 51 L HN 0.469 nan 8.230 nan 0.000 0.435 52 A N -0.331 122.278 122.820 -0.351 0.000 2.070 52 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 52 A C 2.038 179.482 177.584 -0.232 0.000 1.159 52 A CA 1.705 53.600 52.037 -0.237 0.000 0.656 52 A CB -0.623 18.271 19.000 -0.176 0.000 0.800 52 A HN 0.468 nan 8.150 nan 0.000 0.453 53 G N -2.666 105.947 108.800 -0.312 0.000 3.377 53 G HA2 0.316 4.276 3.960 -0.000 0.000 0.257 53 G HA3 0.316 4.276 3.960 -0.000 0.000 0.257 53 G C -0.020 174.682 174.900 -0.330 0.000 1.038 53 G CA 0.627 45.565 45.100 -0.270 0.000 0.809 53 G HN 0.518 nan 8.290 nan 0.000 0.526 54 C N 1.683 120.709 119.300 -0.456 0.000 2.335 54 C HA 0.608 5.068 4.460 -0.000 0.000 0.318 54 C C -1.498 173.364 174.990 -0.213 0.000 1.150 54 C CA -1.973 56.819 59.018 -0.376 0.000 1.466 54 C CB 1.406 28.777 27.740 -0.614 0.000 2.024 54 C HN 0.139 nan 8.230 nan 0.000 0.429 55 P HA -0.068 nan 4.420 nan 0.000 0.220 55 P C 1.272 178.551 177.300 -0.035 0.000 1.148 55 P CA 1.221 64.273 63.100 -0.081 0.000 0.803 55 P CB 0.378 32.041 31.700 -0.062 0.000 0.782 56 E N -0.825 119.372 120.200 -0.005 0.000 2.028 56 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 56 E C 1.984 178.640 176.600 0.092 0.000 0.988 56 E CA 1.165 57.600 56.400 0.058 0.000 0.799 56 E CB -1.242 28.518 29.700 0.100 0.000 0.755 56 E HN 0.120 nan 8.360 nan 0.000 0.447 57 C N 0.249 119.621 119.300 0.119 0.000 2.411 57 C HA -0.059 4.400 4.460 -0.000 0.000 0.279 57 C C 2.517 177.534 174.990 0.045 0.000 1.288 57 C CA 0.541 59.639 59.018 0.133 0.000 1.764 57 C CB -0.833 27.008 27.740 0.168 0.000 1.974 57 C HN 0.369 nan 8.230 nan 0.000 0.498 58 R N 0.283 120.760 120.500 -0.038 0.000 2.092 58 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 58 R C 2.426 178.736 176.300 0.017 0.000 1.119 58 R CA 1.535 57.610 56.100 -0.040 0.000 0.970 58 R CB -0.565 29.689 30.300 -0.077 0.000 0.864 58 R HN 0.635 nan 8.270 nan 0.000 0.440 59 G N 0.089 108.904 108.800 0.026 0.000 2.421 59 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 59 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 59 G C 1.462 176.400 174.900 0.063 0.000 1.143 59 G CA 0.666 45.789 45.100 0.038 0.000 0.784 59 G HN 0.390 nan 8.290 nan 0.000 0.541 60 A N 0.808 123.680 122.820 0.086 0.000 1.858 60 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 60 A C 2.723 180.385 177.584 0.129 0.000 1.190 60 A CA 2.614 54.718 52.037 0.111 0.000 0.617 60 A CB -0.966 18.120 19.000 0.143 0.000 0.827 60 A HN 0.904 nan 8.150 nan 0.000 0.443 61 V N -2.396 117.613 119.914 0.158 0.000 2.515 61 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 61 V C 2.128 178.307 176.094 0.140 0.000 1.058 61 V CA 2.717 65.135 62.300 0.198 0.000 1.064 61 V CB -1.853 30.145 31.823 0.292 0.000 0.675 61 V HN 0.439 nan 8.190 nan 0.000 0.461 62 T N 0.633 115.246 114.554 0.099 0.000 2.720 62 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 62 T C 1.797 176.535 174.700 0.063 0.000 1.037 62 T CA 2.148 64.290 62.100 0.072 0.000 1.144 62 T CB -0.384 68.513 68.868 0.049 0.000 0.864 62 T HN 0.706 nan 8.240 nan 0.000 0.444 63 E N 0.757 120.996 120.200 0.064 0.000 2.110 63 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 63 E C 1.827 178.460 176.600 0.056 0.000 0.988 63 E CA 0.768 57.200 56.400 0.054 0.000 0.804 63 E CB -0.186 29.547 29.700 0.055 0.000 0.745 63 E HN 0.439 nan 8.360 nan 0.000 0.458 64 L N 0.889 122.156 121.223 0.073 0.000 2.591 64 L HA 0.037 4.377 4.340 -0.000 0.000 0.228 64 L C 2.211 179.118 176.870 0.062 0.000 1.133 64 L CA -0.085 54.796 54.840 0.069 0.000 0.880 64 L CB -0.190 41.921 42.059 0.088 0.000 1.033 64 L HN 0.370 nan 8.230 nan 0.000 0.450 65 C N -2.792 116.545 119.300 0.062 0.000 2.697 65 C HA 0.264 4.724 4.460 -0.000 0.000 0.267 65 C C 2.203 177.212 174.990 0.033 0.000 1.278 65 C CA 0.005 59.055 59.018 0.053 0.000 1.708 65 C CB -1.338 26.441 27.740 0.065 0.000 1.860 65 C HN 0.454 nan 8.230 nan 0.000 0.589 66 G N 0.851 109.669 108.800 0.029 0.000 2.880 66 G HA2 0.152 4.112 3.960 -0.000 0.000 0.209 66 G HA3 0.152 4.112 3.960 -0.000 0.000 0.209 66 G C 1.418 176.327 174.900 0.015 0.000 1.157 66 G CA 0.856 45.968 45.100 0.019 0.000 0.779 66 G HN 0.424 nan 8.290 nan 0.000 0.539 67 V N 1.718 121.643 119.914 0.018 0.000 2.295 67 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 67 V C 0.358 176.455 176.094 0.004 0.000 1.049 67 V CA 2.011 64.319 62.300 0.013 0.000 1.024 67 V CB -0.723 31.111 31.823 0.017 0.000 0.648 67 V HN 0.230 nan 8.190 nan 0.000 0.447 68 P HA -0.139 nan 4.420 nan 0.000 0.215 68 P C 1.677 178.973 177.300 -0.007 0.000 1.153 68 P CA 1.954 65.049 63.100 -0.009 0.000 0.853 68 P CB -0.152 31.537 31.700 -0.018 0.000 0.788 69 A N -0.819 121.999 122.820 -0.002 0.000 1.933 69 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 69 A C 2.188 179.771 177.584 -0.001 0.000 1.175 69 A CA 1.387 53.423 52.037 -0.002 0.000 0.628 69 A CB -1.569 17.432 19.000 0.002 0.000 0.814 69 A HN 0.117 nan 8.150 nan 0.000 0.444 70 L N -1.219 120.005 121.223 0.001 0.000 2.044 70 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 70 L C 2.362 179.231 176.870 -0.001 0.000 1.075 70 L CA 0.532 55.372 54.840 0.001 0.000 0.747 70 L CB -0.561 41.500 42.059 0.004 0.000 0.903 70 L HN 0.250 nan 8.230 nan 0.000 0.435 71 L N 0.279 121.501 121.223 -0.003 0.000 2.079 71 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 71 L C 2.883 179.749 176.870 -0.007 0.000 1.081 71 L CA 2.122 56.959 54.840 -0.005 0.000 0.752 71 L CB -1.183 40.872 42.059 -0.008 0.000 0.896 71 L HN 0.404 nan 8.230 nan 0.000 0.433 72 S N -1.747 113.949 115.700 -0.007 0.000 2.507 72 S HA -0.187 4.282 4.470 -0.000 0.000 0.235 72 S C 1.671 176.267 174.600 -0.006 0.000 0.988 72 S CA 0.559 58.755 58.200 -0.008 0.000 0.944 72 S CB -0.439 62.756 63.200 -0.008 0.000 0.762 72 S HN 0.574 nan 8.310 nan 0.000 0.526 73 Q N 0.295 120.092 119.800 -0.004 0.000 2.488 73 Q HA 0.251 4.590 4.340 -0.000 0.000 0.211 73 Q C -0.052 175.946 176.000 -0.004 0.000 0.967 73 Q CA 0.452 56.253 55.803 -0.003 0.000 0.926 73 Q CB -0.131 28.606 28.738 -0.002 0.000 0.992 73 Q HN 0.608 nan 8.270 nan 0.000 0.506 74 L N 0.748 121.969 121.223 -0.004 0.000 2.333 74 L HA 0.383 4.723 4.340 -0.000 0.000 0.269 74 L C -0.474 176.393 176.870 -0.006 0.000 1.010 74 L CA -1.148 53.689 54.840 -0.005 0.000 0.818 74 L CB 1.581 43.637 42.059 -0.005 0.000 1.306 74 L HN -0.052 nan 8.230 nan 0.000 0.430 75 D N 0.470 120.866 120.400 -0.006 0.000 2.312 75 D HA 0.130 4.770 4.640 -0.000 0.000 0.248 75 D C 0.914 177.210 176.300 -0.007 0.000 1.086 75 D CA -0.593 53.403 54.000 -0.007 0.000 0.948 75 D CB 1.176 41.973 40.800 -0.006 0.000 1.162 75 D HN 0.530 nan 8.370 nan 0.000 0.446 76 R N 0.363 120.857 120.500 -0.009 0.000 2.159 76 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 76 R C 0.373 176.668 176.300 -0.008 0.000 1.131 76 R CA 1.205 57.299 56.100 -0.009 0.000 0.982 76 R CB -0.127 30.167 30.300 -0.010 0.000 0.868 76 R HN 0.244 nan 8.270 nan 0.000 0.453 77 D N 1.260 121.656 120.400 -0.007 0.000 2.103 77 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 77 D C 1.765 178.061 176.300 -0.006 0.000 0.978 77 D CA 1.357 55.353 54.000 -0.006 0.000 0.829 77 D CB -0.203 40.594 40.800 -0.006 0.000 0.981 77 D HN 0.447 nan 8.370 nan 0.000 0.464 78 E N 0.310 120.507 120.200 -0.005 0.000 2.070 78 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 78 E C 2.255 178.852 176.600 -0.005 0.000 1.004 78 E CA 0.859 57.256 56.400 -0.005 0.000 0.805 78 E CB 0.031 29.729 29.700 -0.004 0.000 0.744 78 E HN 0.081 nan 8.360 nan 0.000 0.451 79 V N 1.138 121.048 119.914 -0.006 0.000 2.427 79 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 79 V C 2.262 178.352 176.094 -0.007 0.000 1.051 79 V CA 1.702 63.998 62.300 -0.007 0.000 1.048 79 V CB -0.635 31.184 31.823 -0.008 0.000 0.666 79 V HN 0.327 nan 8.190 nan 0.000 0.456 80 A N 0.085 122.901 122.820 -0.007 0.000 1.898 80 A HA -0.069 4.250 4.320 -0.000 0.000 0.216 80 A C 2.438 180.018 177.584 -0.006 0.000 1.181 80 A CA 1.906 53.939 52.037 -0.007 0.000 0.620 80 A CB -0.725 18.270 19.000 -0.008 0.000 0.819 80 A HN 0.545 nan 8.150 nan 0.000 0.442 81 A N 0.042 122.859 122.820 -0.005 0.000 1.908 81 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 81 A C 2.106 179.687 177.584 -0.004 0.000 1.181 81 A CA 1.603 53.637 52.037 -0.005 0.000 0.627 81 A CB -0.628 18.370 19.000 -0.004 0.000 0.818 81 A HN 0.494 nan 8.150 nan 0.000 0.445 82 I N -0.456 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