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_J DATA FIRST_RESID 24 DATA SEQUENCE DHHYAMWDAA YVLGALSAAD RREFEAHLAG CPECRGAVTE LCGVPALLSQ DATA SEQUENCE LDRDEVAAIS ESAP 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 0.000 176.374 176.300 0.123 0.000 2.045 24 D CA 0.000 54.038 54.000 0.063 0.000 0.868 24 D CB 0.000 40.813 40.800 0.022 0.000 0.688 25 H N 2.178 121.258 119.070 0.017 0.000 3.195 25 H HA 0.031 4.587 4.556 0.000 0.000 0.241 25 H C 1.884 177.175 175.328 -0.061 0.000 1.823 25 H CA 0.339 56.377 56.048 -0.016 0.000 1.466 25 H CB -0.312 29.461 29.762 0.019 0.000 1.819 25 H HN 0.203 nan 8.280 nan 0.000 0.575 26 H N 1.338 120.204 119.070 -0.341 0.000 2.387 26 H HA -0.198 4.358 4.556 -0.000 0.000 0.299 26 H C 0.773 175.797 175.328 -0.506 0.000 1.090 26 H CA 1.205 57.044 56.048 -0.349 0.000 1.332 26 H CB -0.707 28.889 29.762 -0.278 0.000 1.386 26 H HN 0.481 nan 8.280 nan 0.000 0.516 27 Y N 1.740 121.272 120.300 -1.280 0.000 2.446 27 Y HA -0.060 4.490 4.550 -0.000 0.000 0.287 27 Y C 2.945 178.482 175.900 -0.604 0.000 1.159 27 Y CA 0.771 58.079 58.100 -1.321 0.000 1.297 27 Y CB -0.784 36.903 38.460 -1.288 0.000 0.974 27 Y HN 0.463 nan 8.280 nan 0.000 0.557 28 A N -0.893 121.663 122.820 -0.441 0.000 2.121 28 A HA -0.115 4.205 4.320 0.000 0.000 0.218 28 A C 2.009 179.618 177.584 0.040 0.000 1.154 28 A CA 1.147 53.108 52.037 -0.126 0.000 0.679 28 A CB -0.384 18.566 19.000 -0.083 0.000 0.795 28 A HN 0.245 nan 8.150 nan 0.000 0.458 29 M N -2.041 117.611 119.600 0.087 0.000 2.556 29 M HA 0.054 4.534 4.480 0.000 0.000 0.245 29 M C 0.605 177.047 176.300 0.237 0.000 1.128 29 M CA 0.090 55.492 55.300 0.170 0.000 1.069 29 M CB -0.963 31.747 32.600 0.183 0.000 1.469 29 M HN 0.662 nan 8.290 nan 0.000 0.494 30 W N 1.592 122.773 121.300 -0.200 0.000 3.139 30 W HA 0.035 4.695 4.660 0.000 0.000 0.260 30 W C 1.702 177.941 176.519 -0.467 0.000 1.312 30 W CA -0.125 56.972 57.345 -0.413 0.000 1.606 30 W CB -0.861 28.143 29.460 -0.759 0.000 1.118 30 W HN 0.387 nan 8.180 nan 0.000 0.675 31 D N 0.398 120.812 120.400 0.023 0.000 2.103 31 D HA -0.244 4.396 4.640 0.000 0.000 0.190 31 D C 2.060 178.449 176.300 0.148 0.000 0.997 31 D CA 2.259 56.353 54.000 0.156 0.000 0.833 31 D CB -1.150 39.779 40.800 0.216 0.000 0.961 31 D HN 0.047 nan 8.370 nan 0.000 0.447 32 A N 1.330 124.200 122.820 0.084 0.000 1.883 32 A HA 0.040 4.360 4.320 0.000 0.000 0.217 32 A C 2.530 180.127 177.584 0.023 0.000 1.186 32 A CA 3.009 55.078 52.037 0.053 0.000 0.624 32 A CB -1.159 17.858 19.000 0.028 0.000 0.822 32 A HN 0.439 nan 8.150 nan 0.000 0.444 33 A N -1.558 121.250 122.820 -0.020 0.000 1.902 33 A HA -0.121 4.199 4.320 0.000 0.000 0.217 33 A C 2.151 179.727 177.584 -0.013 0.000 1.181 33 A CA 1.774 53.771 52.037 -0.066 0.000 0.623 33 A CB -0.833 18.064 19.000 -0.173 0.000 0.818 33 A HN 0.770 nan 8.150 nan 0.000 0.443 34 Y N 0.315 120.553 120.300 -0.102 0.000 2.114 34 Y HA -0.170 4.380 4.550 0.000 0.000 0.284 34 Y C 2.389 178.321 175.900 0.054 0.000 1.143 34 Y CA 2.028 60.131 58.100 0.005 0.000 1.135 34 Y CB -0.547 37.978 38.460 0.107 0.000 0.980 34 Y HN 0.047 nan 8.280 nan 0.000 0.499 35 V N 0.577 120.485 119.914 -0.010 0.000 2.515 35 V HA -0.269 3.851 4.120 0.000 0.000 0.250 35 V C 2.146 178.175 176.094 -0.109 0.000 1.058 35 V CA 1.786 64.029 62.300 -0.095 0.000 1.064 35 V CB -0.488 31.377 31.823 0.069 0.000 0.675 35 V HN 0.460 nan 8.190 nan 0.000 0.461 36 L N -0.303 120.878 121.223 -0.070 0.000 2.592 36 L HA 0.286 4.626 4.340 0.000 0.000 0.227 36 L C 1.670 178.494 176.870 -0.078 0.000 1.127 36 L CA 0.920 55.722 54.840 -0.062 0.000 0.884 36 L CB -0.276 41.760 42.059 -0.040 0.000 1.065 36 L HN 0.545 nan 8.230 nan 0.000 0.457 37 G N 0.016 108.751 108.800 -0.109 0.000 2.141 37 G HA2 -0.305 3.655 3.960 0.000 0.000 0.242 37 G HA3 -0.305 3.655 3.960 0.000 0.000 0.242 37 G C 0.836 175.695 174.900 -0.067 0.000 0.982 37 G CA 0.343 45.385 45.100 -0.097 0.000 0.662 37 G HN 0.424 nan 8.290 nan 0.000 0.527 38 A N -0.775 122.004 122.820 -0.069 0.000 2.251 38 A HA 0.652 4.972 4.320 0.000 0.000 0.209 38 A C 1.015 178.545 177.584 -0.090 0.000 1.187 38 A CA 0.507 52.499 52.037 -0.075 0.000 0.823 38 A CB 0.100 19.049 19.000 -0.085 0.000 0.846 38 A HN 0.606 nan 8.150 nan 0.000 0.486 39 L N 1.522 122.704 121.223 -0.069 0.000 2.416 39 L HA 0.200 4.540 4.340 0.000 0.000 0.272 39 L C 1.254 178.108 176.870 -0.026 0.000 1.161 39 L CA 0.061 54.859 54.840 -0.071 0.000 0.845 39 L CB 0.712 42.786 42.059 0.025 0.000 1.119 39 L HN 0.392 nan 8.230 nan 0.000 0.464 40 S N 2.395 118.070 115.700 -0.042 0.000 2.576 40 S HA 0.200 4.670 4.470 0.000 0.000 0.272 40 S C 1.445 176.068 174.600 0.038 0.000 1.352 40 S CA -0.076 58.119 58.200 -0.007 0.000 1.021 40 S CB 0.528 63.719 63.200 -0.015 0.000 0.887 40 S HN 0.754 nan 8.310 nan 0.000 0.542 41 A N 2.279 125.123 122.820 0.041 0.000 1.948 41 A HA 0.011 4.331 4.320 0.000 0.000 0.220 41 A C 2.402 180.038 177.584 0.086 0.000 1.177 41 A CA 2.182 54.255 52.037 0.061 0.000 0.636 41 A CB -1.679 17.348 19.000 0.045 0.000 0.815 41 A HN 1.386 nan 8.150 nan 0.000 0.449 42 A N -0.355 122.514 122.820 0.082 0.000 1.872 42 A HA -0.080 4.240 4.320 0.000 0.000 0.214 42 A C 1.776 179.462 177.584 0.170 0.000 1.187 42 A CA 1.667 53.770 52.037 0.110 0.000 0.614 42 A CB -0.534 18.522 19.000 0.093 0.000 0.826 42 A HN 0.425 nan 8.150 nan 0.000 0.442 43 D N -0.550 119.950 120.400 0.167 0.000 2.123 43 D HA -0.169 4.471 4.640 0.000 0.000 0.196 43 D C 2.042 178.568 176.300 0.376 0.000 0.992 43 D CA 1.380 55.548 54.000 0.280 0.000 0.833 43 D CB -0.328 40.471 40.800 -0.001 0.000 0.954 43 D HN 0.511 nan 8.370 nan 0.000 0.455 44 R N 0.593 121.253 120.500 0.267 0.000 2.073 44 R HA -0.067 4.273 4.340 0.000 0.000 0.234 44 R C 2.236 178.713 176.300 0.296 0.000 1.134 44 R CA 1.155 57.459 56.100 0.342 0.000 0.952 44 R CB 0.078 30.538 30.300 0.268 0.000 0.850 44 R HN 0.075 nan 8.270 nan 0.000 0.433 45 R N 0.052 120.675 120.500 0.205 0.000 2.081 45 R HA -0.140 4.200 4.340 0.000 0.000 0.235 45 R C 2.336 178.707 176.300 0.119 0.000 1.131 45 R CA 1.750 57.932 56.100 0.138 0.000 0.960 45 R CB -0.235 30.130 30.300 0.107 0.000 0.856 45 R HN 0.401 nan 8.270 nan 0.000 0.436 46 E N -0.054 120.253 120.200 0.179 0.000 2.051 46 E HA -0.226 4.124 4.350 0.000 0.000 0.192 46 E C 1.616 178.218 176.600 0.003 0.000 0.991 46 E CA 1.174 57.659 56.400 0.142 0.000 0.799 46 E CB -0.075 29.800 29.700 0.293 0.000 0.748 46 E HN 0.198 nan 8.360 nan 0.000 0.449 47 F N 1.845 121.757 119.950 -0.062 0.000 2.186 47 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 47 F C 1.920 177.550 175.800 -0.284 0.000 1.090 47 F CA 1.496 59.334 58.000 -0.270 0.000 1.307 47 F CB -0.084 38.922 39.000 0.009 0.000 1.019 47 F HN 0.026 nan 8.300 nan 0.000 0.489 48 E N -0.028 120.061 120.200 -0.186 0.000 2.110 48 E HA -0.195 4.155 4.350 0.000 0.000 0.193 48 E C 2.389 178.828 176.600 -0.268 0.000 0.988 48 E CA 0.993 57.228 56.400 -0.274 0.000 0.804 48 E CB -0.386 29.278 29.700 -0.061 0.000 0.745 48 E HN 0.458 nan 8.360 nan 0.000 0.458 49 A N 1.061 123.773 122.820 -0.180 0.000 1.865 49 A HA -0.275 4.045 4.320 0.000 0.000 0.217 49 A C 1.976 179.420 177.584 -0.233 0.000 1.191 49 A CA 2.117 54.062 52.037 -0.154 0.000 0.623 49 A CB -0.901 18.051 19.000 -0.080 0.000 0.826 49 A HN 0.342 nan 8.150 nan 0.000 0.444 50 H N -0.185 118.613 119.070 -0.453 0.000 2.319 50 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 50 H C 1.777 176.801 175.328 -0.508 0.000 1.092 50 H CA 1.967 57.692 56.048 -0.539 0.000 1.302 50 H CB -0.356 28.816 29.762 -0.983 0.000 1.373 50 H HN 0.348 nan 8.280 nan 0.000 0.497 51 L N -0.288 120.490 121.223 -0.742 0.000 2.081 51 L HA -0.245 4.095 4.340 0.000 0.000 0.212 51 L C 2.718 179.313 176.870 -0.460 0.000 1.080 51 L CA 1.159 55.580 54.840 -0.697 0.000 0.754 51 L CB -0.678 40.951 42.059 -0.717 0.000 0.893 51 L HN 0.494 nan 8.230 nan 0.000 0.433 52 A N -0.530 122.075 122.820 -0.359 0.000 2.019 52 A HA -0.082 4.238 4.320 0.000 0.000 0.219 52 A C 1.989 179.437 177.584 -0.227 0.000 1.164 52 A CA 1.627 53.521 52.037 -0.237 0.000 0.644 52 A CB -0.642 18.255 19.000 -0.172 0.000 0.805 52 A HN 0.474 nan 8.150 nan 0.000 0.449 53 G N -2.384 106.240 108.800 -0.293 0.000 3.575 53 G HA2 0.342 4.302 3.960 0.000 0.000 0.273 53 G HA3 0.342 4.302 3.960 0.000 0.000 0.273 53 G C -0.143 174.568 174.900 -0.314 0.000 1.053 53 G CA 0.608 45.558 45.100 -0.250 0.000 0.803 53 G HN 0.584 nan 8.290 nan 0.000 0.528 54 C N 1.116 120.167 119.300 -0.415 0.000 2.789 54 C HA 0.555 5.015 4.460 0.000 0.000 0.324 54 C C -1.814 173.034 174.990 -0.238 0.000 1.042 54 C CA -1.673 57.118 59.018 -0.378 0.000 1.396 54 C CB 1.427 28.777 27.740 -0.650 0.000 1.870 54 C HN 0.146 nan 8.230 nan 0.000 0.470 55 P HA -0.089 nan 4.420 nan 0.000 0.220 55 P C 1.487 178.756 177.300 -0.051 0.000 1.148 55 P CA 1.352 64.396 63.100 -0.094 0.000 0.803 55 P CB 0.256 31.913 31.700 -0.072 0.000 0.782 56 E N -0.939 119.244 120.200 -0.028 0.000 2.072 56 E HA -0.117 4.233 4.350 0.000 0.000 0.191 56 E C 2.055 178.703 176.600 0.080 0.000 0.985 56 E CA 0.916 57.338 56.400 0.038 0.000 0.801 56 E CB -1.002 28.738 29.700 0.066 0.000 0.750 56 E HN 0.212 nan 8.360 nan 0.000 0.452 57 C N 0.519 119.869 119.300 0.085 0.000 2.440 57 C HA -0.012 4.448 4.460 0.000 0.000 0.278 57 C C 2.648 177.646 174.990 0.014 0.000 1.295 57 C CA 0.195 59.275 59.018 0.104 0.000 1.738 57 C CB -0.711 27.086 27.740 0.095 0.000 1.987 57 C HN 0.396 nan 8.230 nan 0.000 0.492 58 R N 0.531 120.987 120.500 -0.074 0.000 2.081 58 R HA -0.084 4.256 4.340 0.000 0.000 0.235 58 R C 2.474 178.775 176.300 0.002 0.000 1.131 58 R CA 1.683 57.742 56.100 -0.068 0.000 0.960 58 R CB -0.865 29.375 30.300 -0.100 0.000 0.856 58 R HN 0.623 nan 8.270 nan 0.000 0.436 59 G N 0.892 109.699 108.800 0.011 0.000 2.422 59 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 59 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 59 G C 1.572 176.508 174.900 0.060 0.000 1.146 59 G CA 0.839 45.957 45.100 0.031 0.000 0.769 59 G HN 0.410 nan 8.290 nan 0.000 0.547 60 A N 0.584 123.455 122.820 0.085 0.000 1.877 60 A HA 0.034 4.354 4.320 0.000 0.000 0.216 60 A C 2.725 180.390 177.584 0.134 0.000 1.186 60 A CA 2.637 54.743 52.037 0.115 0.000 0.620 60 A CB -0.859 18.232 19.000 0.151 0.000 0.822 60 A HN 0.923 nan 8.150 nan 0.000 0.443 61 V N -2.750 117.260 119.914 0.161 0.000 2.453 61 V HA -0.147 3.973 4.120 0.000 0.000 0.247 61 V C 2.142 178.320 176.094 0.139 0.000 1.048 61 V CA 2.612 65.032 62.300 0.201 0.000 1.049 61 V CB -1.852 30.151 31.823 0.299 0.000 0.672 61 V HN 0.408 nan 8.190 nan 0.000 0.457 62 T N 0.490 115.102 114.554 0.097 0.000 2.699 62 T HA -0.231 4.119 4.350 0.000 0.000 0.268 62 T C 1.802 176.539 174.700 0.062 0.000 1.036 62 T CA 2.328 64.469 62.100 0.069 0.000 1.147 62 T CB -0.379 68.516 68.868 0.045 0.000 0.862 62 T HN 0.687 nan 8.240 nan 0.000 0.446 63 E N 0.314 120.553 120.200 0.065 0.000 2.110 63 E HA -0.021 4.329 4.350 0.000 0.000 0.193 63 E C 1.898 178.532 176.600 0.058 0.000 0.988 63 E CA 0.822 57.256 56.400 0.056 0.000 0.804 63 E CB -0.117 29.618 29.700 0.058 0.000 0.745 63 E HN 0.417 nan 8.360 nan 0.000 0.458 64 L N 0.282 121.549 121.223 0.074 0.000 2.567 64 L HA 0.045 4.385 4.340 0.000 0.000 0.225 64 L C 2.052 178.958 176.870 0.061 0.000 1.119 64 L CA -0.040 54.841 54.840 0.070 0.000 0.871 64 L CB 0.017 42.129 42.059 0.090 0.000 1.036 64 L HN 0.387 nan 8.230 nan 0.000 0.459 65 C N -1.702 117.637 119.300 0.064 0.000 2.551 65 C HA 0.259 4.719 4.460 0.000 0.000 0.284 65 C C 1.965 176.975 174.990 0.033 0.000 1.329 65 C CA -0.035 59.016 59.018 0.054 0.000 1.683 65 C CB -1.641 26.139 27.740 0.066 0.000 1.730 65 C HN 0.452 nan 8.230 nan 0.000 0.591 66 G N 0.257 109.075 108.800 0.029 0.000 3.020 66 G HA2 0.215 4.175 3.960 0.000 0.000 0.217 66 G HA3 0.215 4.175 3.960 0.000 0.000 0.217 66 G C 1.289 176.198 174.900 0.015 0.000 1.144 66 G CA 0.733 45.844 45.100 0.020 0.000 0.760 66 G HN 0.419 nan 8.290 nan 0.000 0.548 67 V N 1.611 121.535 119.914 0.017 0.000 2.283 67 V HA -0.034 4.086 4.120 0.000 0.000 0.243 67 V C 0.265 176.362 176.094 0.004 0.000 1.039 67 V CA 1.761 64.069 62.300 0.013 0.000 1.016 67 V CB -0.534 31.300 31.823 0.017 0.000 0.650 67 V HN 0.160 nan 8.190 nan 0.000 0.449 68 P HA -0.233 nan 4.420 nan 0.000 0.216 68 P C 1.648 178.944 177.300 -0.007 0.000 1.157 68 P CA 2.299 65.394 63.100 -0.009 0.000 0.880 68 P CB -0.180 31.509 31.700 -0.018 0.000 0.791 69 A N -1.305 121.513 122.820 -0.003 0.000 1.972 69 A HA -0.159 4.161 4.320 0.000 0.000 0.219 69 A C 2.140 179.724 177.584 -0.001 0.000 1.169 69 A CA 1.493 53.529 52.037 -0.002 0.000 0.635 69 A CB -1.509 17.492 19.000 0.002 0.000 0.810 69 A HN 0.156 nan 8.150 nan 0.000 0.446 70 L N -1.549 119.675 121.223 0.001 0.000 2.162 70 L HA -0.014 4.326 4.340 0.000 0.000 0.205 70 L C 2.225 179.094 176.870 -0.001 0.000 1.086 70 L CA 0.099 54.939 54.840 0.001 0.000 0.778 70 L CB -0.471 41.590 42.059 0.004 0.000 0.928 70 L HN 0.205 nan 8.230 nan 0.000 0.446 71 L N 0.429 121.650 121.223 -0.002 0.000 2.081 71 L HA -0.223 4.117 4.340 0.000 0.000 0.212 71 L C 2.854 179.721 176.870 -0.006 0.000 1.080 71 L CA 2.138 56.975 54.840 -0.005 0.000 0.754 71 L CB -1.036 41.018 42.059 -0.007 0.000 0.893 71 L HN 0.416 nan 8.230 nan 0.000 0.433 72 S N -1.799 113.897 115.700 -0.007 0.000 2.507 72 S HA -0.187 4.283 4.470 0.000 0.000 0.235 72 S C 1.639 176.235 174.600 -0.006 0.000 0.988 72 S CA 0.544 58.739 58.200 -0.008 0.000 0.944 72 S CB -0.477 62.718 63.200 -0.008 0.000 0.762 72 S HN 0.581 nan 8.310 nan 0.000 0.526 73 Q N 0.314 120.112 119.800 -0.004 0.000 2.515 73 Q HA 0.270 4.610 4.340 0.000 0.000 0.212 73 Q C -0.091 175.907 176.000 -0.003 0.000 0.970 73 Q CA 0.407 56.208 55.803 -0.003 0.000 0.941 73 Q CB -0.153 28.584 28.738 -0.002 0.000 0.998 73 Q HN 0.617 nan 8.270 nan 0.000 0.518 74 L N -0.303 120.918 121.223 -0.004 0.000 2.301 74 L HA 0.441 4.781 4.340 0.000 0.000 0.264 74 L C -0.477 176.390 176.870 -0.006 0.000 1.016 74 L CA -1.164 53.674 54.840 -0.005 0.000 0.821 74 L CB 1.645 43.701 42.059 -0.004 0.000 1.346 74 L HN -0.135 nan 8.230 nan 0.000 0.429 75 D N -0.362 120.034 120.400 -0.006 0.000 2.326 75 D HA 0.232 4.872 4.640 0.000 0.000 0.251 75 D C 0.812 177.108 176.300 -0.007 0.000 1.023 75 D CA -0.576 53.420 54.000 -0.007 0.000 0.966 75 D CB 1.541 42.338 40.800 -0.006 0.000 1.156 75 D HN 0.490 nan 8.370 nan 0.000 0.494 76 R N 0.514 121.009 120.500 -0.008 0.000 2.127 76 R HA -0.176 4.164 4.340 0.000 0.000 0.238 76 R C 0.741 177.037 176.300 -0.008 0.000 1.134 76 R CA 1.689 57.783 56.100 -0.009 0.000 0.975 76 R CB -0.486 29.808 30.300 -0.010 0.000 0.865 76 R HN 0.365 nan 8.270 nan 0.000 0.447 77 D N 1.105 121.501 120.400 -0.007 0.000 2.149 77 D HA -0.155 4.485 4.640 0.000 0.000 0.201 77 D C 1.422 177.718 176.300 -0.005 0.000 0.972 77 D CA 1.179 55.175 54.000 -0.006 0.000 0.835 77 D CB -0.253 40.543 40.800 -0.005 0.000 0.966 77 D HN 0.509 nan 8.370 nan 0.000 0.476 78 E N 0.360 120.557 120.200 -0.005 0.000 2.110 78 E HA -0.121 4.229 4.350 0.000 0.000 0.193 78 E C 2.243 178.841 176.600 -0.005 0.000 0.988 78 E CA 1.017 57.415 56.400 -0.004 0.000 0.804 78 E CB -0.015 29.682 29.700 -0.004 0.000 0.745 78 E HN 0.180 nan 8.360 nan 0.000 0.458 79 V N 1.383 121.293 119.914 -0.006 0.000 2.307 79 V HA -0.229 3.891 4.120 0.000 0.000 0.245 79 V C 2.345 178.436 176.094 -0.006 0.000 1.045 79 V CA 1.733 64.029 62.300 -0.006 0.000 1.024 79 V CB -0.690 31.129 31.823 -0.007 0.000 0.651 79 V HN 0.321 nan 8.190 nan 0.000 0.449 80 A N -0.034 122.782 122.820 -0.007 0.000 2.024 80 A HA -0.127 4.193 4.320 0.000 0.000 0.220 80 A C 2.367 179.948 177.584 -0.005 0.000 1.164 80 A CA 2.086 54.119 52.037 -0.007 0.000 0.643 80 A CB -0.604 18.392 19.000 -0.007 0.000 0.806 80 A HN 0.572 nan 8.150 nan 0.000 0.451 81 A N 0.034 122.852 122.820 -0.005 0.000 1.872 81 A HA 0.002 4.322 4.320 0.000 0.000 0.214 81 A C 2.073 179.654 177.584 -0.004 0.000 1.187 81 A CA 1.301 53.336 52.037 -0.004 0.000 0.614 81 A CB -0.548 18.449 19.000 -0.004 0.000 0.826 81 A HN 0.478 nan 8.150 nan 0.000 0.442 82 I N -0.062 120.506 120.570 -0.004 0.000 2.208 82 I HA -0.255 3.915 4.170 0.000 0.000 0.245 82 I C 2.631 178.746 176.117 -0.004 0.000 1.097 82 I CA 1.565 62.863 61.300 -0.003 0.000 1.363 82 I CB -0.348 37.650 38.000 -0.003 0.000 1.051 82 I HN 0.214 nan 8.210 nan 0.000 0.413 83 S N 0.010 115.707 115.700 -0.004 0.000 2.383 83 S HA -0.211 4.259 4.470 0.000 0.000 0.227 83 S C 1.916 176.513 174.600 -0.004 0.000 1.026 83 S CA 1.353 59.550 58.200 -0.005 0.000 0.981 83 S CB -0.204 62.992 63.200 -0.006 0.000 0.818 83 S HN 0.392 nan 8.310 nan 0.000 0.472 84 E N 1.597 121.795 120.200 -0.004 0.000 2.150 84 E HA -0.074 4.276 4.350 0.000 0.000 0.193 84 E C 1.964 178.562 176.600 -0.003 0.000 0.985 84 E CA 1.225 57.623 56.400 -0.004 0.000 0.814 84 E CB -0.134 29.564 29.700 -0.004 0.000 0.752 84 E HN 0.523 nan 8.360 nan 0.000 0.466 85 S N -0.689 115.009 115.700 -0.003 0.000 2.593 85 S HA 0.321 4.791 4.470 0.000 0.000 0.217 85 S C 0.777 175.375 174.600 -0.002 0.000 0.966 85 S CA -0.014 58.185 58.200 -0.002 0.000 0.914 85 S CB 0.070 63.269 63.200 -0.002 0.000 0.776 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