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 2h9g_1_S DATA FIRST_RESID 21 DATA SEQUENCE SSPSEGLcPP GHHISEDGRD cIScKYGQDY STHWNDLLFc LRcTRcDSGE DATA SEQUENCE VELSPcTTTR NTVc 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.532 174.600 -0.114 0.000 1.055 21 S CA 0.000 58.127 58.200 -0.122 0.000 1.107 21 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 22 S N 3.385 119.036 115.700 -0.082 0.000 2.509 22 S HA 0.735 5.206 4.470 0.002 0.000 0.297 22 S C -2.716 171.866 174.600 -0.030 0.000 1.118 22 S CA -1.618 56.551 58.200 -0.051 0.000 1.074 22 S CB 1.136 64.320 63.200 -0.026 0.000 1.038 22 S HN 0.235 nan 8.310 nan 0.000 0.498 23 P HA 0.385 nan 4.420 nan 0.000 0.279 23 P C -1.235 176.118 177.300 0.088 0.000 1.282 23 P CA -0.621 62.504 63.100 0.042 0.000 0.788 23 P CB 0.533 32.248 31.700 0.025 0.000 1.139 24 S N -0.320 115.474 115.700 0.156 0.000 2.745 24 S HA 0.199 4.670 4.470 0.002 0.000 0.283 24 S C -0.606 174.027 174.600 0.056 0.000 1.170 24 S CA -0.497 57.765 58.200 0.103 0.000 1.119 24 S CB 0.061 63.331 63.200 0.116 0.000 1.035 24 S HN 0.505 nan 8.310 nan 0.000 0.483 25 E N 1.475 121.690 120.200 0.025 0.000 2.340 25 E HA -0.238 4.113 4.350 0.002 0.000 0.240 25 E C 0.871 177.489 176.600 0.029 0.000 1.154 25 E CA 0.474 56.881 56.400 0.011 0.000 0.717 25 E CB -1.759 27.931 29.700 -0.016 0.000 1.250 25 E HN 1.254 nan 8.360 nan 0.000 0.386 26 G N -0.425 108.398 108.800 0.039 0.000 2.162 26 G HA2 -0.330 3.631 3.960 0.002 0.000 0.260 26 G HA3 -0.330 3.631 3.960 0.002 0.000 0.260 26 G C 0.178 175.118 174.900 0.067 0.000 0.976 26 G CA 0.631 45.755 45.100 0.041 0.000 0.655 26 G HN 0.293 nan 8.290 nan 0.000 0.533 27 L N 0.349 121.644 121.223 0.119 0.000 2.325 27 L HA 0.544 4.885 4.340 0.002 0.000 0.281 27 L C 0.380 177.427 176.870 0.295 0.000 1.004 27 L CA -1.099 53.865 54.840 0.208 0.000 0.823 27 L CB 1.847 44.070 42.059 0.273 0.000 1.236 27 L HN 0.158 nan 8.230 nan 0.000 0.415 28 c N 3.980 122.648 118.600 0.114 0.000 2.364 28 c HA 0.547 5.118 4.570 0.002 0.000 0.356 28 c C -1.768 172.095 174.090 -0.379 0.000 1.201 28 c CA -1.145 55.140 56.329 -0.072 0.000 2.227 28 c CB 1.373 43.823 42.510 -0.099 0.000 2.387 28 c HN 0.504 nan 8.230 nan 0.000 0.546 29 P HA 0.272 nan 4.420 nan 0.000 0.277 29 P C -2.805 174.138 177.300 -0.596 0.000 1.271 29 P CA -1.414 60.857 63.100 -1.381 0.000 0.795 29 P CB -0.633 30.345 31.700 -1.203 0.000 1.101 30 P HA 0.054 nan 4.420 nan 0.000 0.264 30 P C 0.979 178.179 177.300 -0.168 0.000 1.183 30 P CA 1.563 64.533 63.100 -0.217 0.000 0.763 30 P CB -0.393 31.234 31.700 -0.122 0.000 0.807 31 G N 1.178 109.863 108.800 -0.192 0.000 2.175 31 G HA2 -0.165 3.796 3.960 0.002 0.000 0.244 31 G HA3 -0.165 3.796 3.960 0.002 0.000 0.244 31 G C -0.012 174.483 174.900 -0.675 0.000 0.982 31 G CA -0.334 44.542 45.100 -0.373 0.000 0.641 31 G HN 0.715 nan 8.290 nan 0.000 0.527 32 H N -0.435 118.561 119.070 -0.123 0.000 2.806 32 H HA 0.530 5.086 4.556 0.001 0.000 0.367 32 H C -0.162 175.092 175.328 -0.125 0.000 1.136 32 H CA -0.077 55.884 56.048 -0.146 0.000 1.178 32 H CB 1.646 31.283 29.762 -0.208 0.000 1.718 32 H HN 0.646 nan 8.280 nan 0.000 0.540 33 H N 0.233 119.296 119.070 -0.012 0.000 2.533 33 H HA 0.490 5.047 4.556 0.001 0.000 0.343 33 H C -0.301 174.985 175.328 -0.070 0.000 1.160 33 H CA -0.806 55.200 56.048 -0.069 0.000 1.218 33 H CB 1.445 31.145 29.762 -0.104 0.000 1.566 33 H HN 0.511 nan 8.280 nan 0.000 0.522 34 I N 2.111 122.675 120.570 -0.009 0.000 2.823 34 I HA 0.144 4.315 4.170 0.002 0.000 0.290 34 I C 0.338 176.442 176.117 -0.022 0.000 1.091 34 I CA -0.187 61.077 61.300 -0.059 0.000 1.365 34 I CB 0.756 38.745 38.000 -0.017 0.000 1.427 34 I HN 0.969 nan 8.210 nan 0.000 0.583 35 S N 4.579 120.236 115.700 -0.071 0.000 2.669 35 S HA 0.161 4.632 4.470 0.002 0.000 0.270 35 S C 1.004 175.584 174.600 -0.032 0.000 1.225 35 S CA -0.304 57.868 58.200 -0.048 0.000 0.991 35 S CB 1.290 64.451 63.200 -0.066 0.000 0.987 35 S HN 0.763 nan 8.310 nan 0.000 0.552 36 E N 0.930 121.109 120.200 -0.036 0.000 2.160 36 E HA -0.255 4.096 4.350 0.002 0.000 0.195 36 E C 0.527 177.116 176.600 -0.018 0.000 0.991 36 E CA 1.784 58.164 56.400 -0.033 0.000 0.810 36 E CB -0.673 29.009 29.700 -0.029 0.000 0.742 36 E HN 0.877 nan 8.360 nan 0.000 0.466 37 D N -0.455 119.934 120.400 -0.019 0.000 2.328 37 D HA 0.138 4.779 4.640 0.002 0.000 0.221 37 D C 1.274 177.566 176.300 -0.014 0.000 1.072 37 D CA 0.467 54.459 54.000 -0.013 0.000 0.850 37 D CB 0.303 41.096 40.800 -0.013 0.000 0.922 37 D HN 0.328 nan 8.370 nan 0.000 0.516 38 G N 0.726 109.516 108.800 -0.017 0.000 2.166 38 G HA2 -0.398 3.563 3.960 0.002 0.000 0.260 38 G HA3 -0.398 3.563 3.960 0.002 0.000 0.260 38 G C 1.107 175.998 174.900 -0.016 0.000 0.986 38 G CA 0.416 45.508 45.100 -0.013 0.000 0.683 38 G HN 0.469 nan 8.290 nan 0.000 0.527 39 R N -0.514 119.972 120.500 -0.024 0.000 2.446 39 R HA 0.224 4.565 4.340 0.002 0.000 0.254 39 R C -0.449 175.827 176.300 -0.040 0.000 0.918 39 R CA 0.059 56.143 56.100 -0.025 0.000 1.069 39 R CB 0.660 30.947 30.300 -0.021 0.000 1.194 39 R HN 0.331 nan 8.270 nan 0.000 0.534 40 D N -0.688 119.677 120.400 -0.058 0.000 2.732 40 D HA 0.246 4.887 4.640 0.002 0.000 0.229 40 D C -1.019 175.204 176.300 -0.129 0.000 1.152 40 D CA -0.376 53.572 54.000 -0.086 0.000 0.854 40 D CB 2.611 43.362 40.800 -0.082 0.000 1.590 40 D HN -0.040 nan 8.370 nan 0.000 0.468 41 c N 1.794 120.293 118.600 -0.168 0.000 2.303 41 c HA 0.600 5.171 4.570 0.002 0.000 0.326 41 c C 0.437 174.375 174.090 -0.254 0.000 1.285 41 c CA -0.618 55.572 56.329 -0.232 0.000 1.675 41 c CB -0.565 41.781 42.510 -0.273 0.000 2.289 41 c HN 0.354 nan 8.230 nan 0.000 0.512 42 I N 2.268 122.619 120.570 -0.364 0.000 2.493 42 I HA 0.335 4.506 4.170 0.002 0.000 0.298 42 I C 0.542 176.601 176.117 -0.096 0.000 0.998 42 I CA 0.070 61.197 61.300 -0.289 0.000 1.137 42 I CB 1.601 39.349 38.000 -0.421 0.000 1.310 42 I HN 0.611 nan 8.210 nan 0.000 0.445 43 S N 3.843 119.606 115.700 0.106 0.000 2.576 43 S HA 0.210 4.681 4.470 0.002 0.000 0.276 43 S C 0.008 174.641 174.600 0.055 0.000 1.339 43 S CA -0.646 57.618 58.200 0.108 0.000 1.039 43 S CB 0.285 63.548 63.200 0.106 0.000 0.902 43 S HN 0.663 nan 8.310 nan 0.000 0.516 44 c N 3.990 122.582 118.600 -0.012 0.000 2.656 44 c HA 0.389 4.960 4.570 0.002 0.000 0.391 44 c C 0.732 174.855 174.090 0.056 0.000 1.300 44 c CA -0.656 55.700 56.329 0.043 0.000 2.302 44 c CB -0.265 42.244 42.510 -0.001 0.000 2.655 44 c HN 0.914 nan 8.230 nan 0.000 0.656 45 K N 0.472 120.914 120.400 0.070 0.000 2.298 45 K HA 0.156 4.477 4.320 0.002 0.000 0.280 45 K C -0.682 175.976 176.600 0.098 0.000 1.032 45 K CA -0.173 56.166 56.287 0.088 0.000 0.958 45 K CB 0.275 32.819 32.500 0.074 0.000 0.978 45 K HN 0.657 nan 8.250 nan 0.000 0.472 46 Y N 3.356 123.664 120.300 0.014 0.000 2.587 46 Y HA 0.200 4.751 4.550 0.001 0.000 0.344 46 Y C 1.090 176.999 175.900 0.015 0.000 1.061 46 Y CA 1.532 59.638 58.100 0.010 0.000 1.370 46 Y CB 0.367 38.830 38.460 0.004 0.000 1.163 46 Y HN 0.924 nan 8.280 nan 0.000 0.527 47 G N 3.988 112.534 108.800 -0.424 0.000 2.176 47 G HA2 -0.332 3.629 3.960 0.002 0.000 0.253 47 G HA3 -0.332 3.629 3.960 0.002 0.000 0.253 47 G C 0.766 175.614 174.900 -0.087 0.000 0.979 47 G CA 0.643 45.593 45.100 -0.250 0.000 0.641 47 G HN 0.621 nan 8.290 nan 0.000 0.530 48 Q N 0.029 119.804 119.800 -0.042 0.000 2.462 48 Q HA 0.326 4.667 4.340 0.002 0.000 0.224 48 Q C 0.490 176.505 176.000 0.026 0.000 0.911 48 Q CA 1.342 57.147 55.803 0.004 0.000 0.925 48 Q CB 0.562 29.315 28.738 0.025 0.000 1.063 48 Q HN 0.667 nan 8.270 nan 0.000 0.572 49 D N -1.417 119.004 120.400 0.035 0.000 2.643 49 D HA 0.333 4.974 4.640 0.002 0.000 0.283 49 D C -1.074 175.302 176.300 0.126 0.000 1.242 49 D CA -0.675 53.373 54.000 0.081 0.000 0.863 49 D CB 0.540 41.351 40.800 0.019 0.000 1.382 49 D HN 0.175 nan 8.370 nan 0.000 0.444 50 Y N -2.376 117.900 120.300 -0.039 0.000 2.744 50 Y HA 0.813 5.364 4.550 0.002 0.000 0.330 50 Y C -1.631 174.259 175.900 -0.018 0.000 1.263 50 Y CA -1.153 56.917 58.100 -0.048 0.000 1.065 50 Y CB 1.582 40.009 38.460 -0.056 0.000 1.306 50 Y HN 0.691 nan 8.280 nan 0.000 0.459 51 S N -0.819 114.896 115.700 0.025 0.000 2.582 51 S HA 0.291 4.762 4.470 0.002 0.000 0.287 51 S C -0.312 174.368 174.600 0.133 0.000 1.146 51 S CA -0.216 57.966 58.200 -0.030 0.000 0.941 51 S CB 0.793 63.935 63.200 -0.098 0.000 1.115 51 S HN 1.420 nan 8.310 nan 0.000 0.458 52 T N -1.638 113.071 114.554 0.259 0.000 3.060 52 T HA 0.224 4.575 4.350 0.002 0.000 0.249 52 T C 0.560 175.409 174.700 0.249 0.000 1.079 52 T CA 0.673 62.915 62.100 0.237 0.000 1.013 52 T CB -0.455 68.552 68.868 0.233 0.000 0.975 52 T HN 1.002 nan 8.240 nan 0.000 0.518 53 H N -2.042 117.054 119.070 0.042 0.000 2.966 53 H HA 0.347 4.904 4.556 0.002 0.000 0.330 53 H C -1.688 173.670 175.328 0.051 0.000 1.292 53 H CA -1.928 54.169 56.048 0.081 0.000 1.127 53 H CB -0.139 29.703 29.762 0.133 0.000 1.863 53 H HN 0.171 nan 8.280 nan 0.000 0.543 54 W N 2.615 123.878 121.300 -0.062 0.000 2.565 54 W HA 0.220 4.881 4.660 0.002 0.000 0.325 54 W C 0.081 176.419 176.519 -0.302 0.000 1.408 54 W CA 0.634 57.903 57.345 -0.127 0.000 1.350 54 W CB -0.079 29.372 29.460 -0.015 0.000 1.426 54 W HN 0.719 nan 8.180 nan 0.000 0.538 55 N N 0.548 119.147 118.700 -0.169 0.000 2.525 55 N HA 0.317 5.058 4.740 0.002 0.000 0.270 55 N C -0.530 174.957 175.510 -0.038 0.000 1.321 55 N CA -0.921 52.022 53.050 -0.178 0.000 0.797 55 N CB 1.349 39.579 38.487 -0.428 0.000 1.529 55 N HN 0.175 nan 8.380 nan 0.000 0.491 56 D N -0.134 120.269 120.400 0.005 0.000 2.427 56 D HA 0.137 4.778 4.640 0.002 0.000 0.224 56 D C -0.270 176.045 176.300 0.024 0.000 1.157 56 D CA -0.286 53.728 54.000 0.023 0.000 0.828 56 D CB -0.189 40.633 40.800 0.037 0.000 0.974 56 D HN 0.437 nan 8.370 nan 0.000 0.498 57 L N 0.566 121.800 121.223 0.019 0.000 2.456 57 L HA 0.134 4.475 4.340 0.002 0.000 0.272 57 L C 1.450 178.336 176.870 0.027 0.000 1.189 57 L CA -0.216 54.648 54.840 0.040 0.000 0.846 57 L CB 1.162 43.245 42.059 0.041 0.000 1.111 57 L HN 0.019 nan 8.230 nan 0.000 0.475 58 L N 2.408 123.614 121.223 -0.028 0.000 2.567 58 L HA 0.174 4.515 4.340 0.002 0.000 0.225 58 L C -0.289 176.056 176.870 -0.875 0.000 1.119 58 L CA 0.363 55.031 54.840 -0.286 0.000 0.871 58 L CB -0.068 41.759 42.059 -0.387 0.000 1.036 58 L HN 0.356 nan 8.230 nan 0.000 0.459 59 F N -1.856 117.949 119.950 -0.242 0.000 2.578 59 F HA 0.368 4.895 4.527 0.001 0.000 0.311 59 F C 0.202 175.868 175.800 -0.222 0.000 1.094 59 F CA -1.075 56.702 58.000 -0.372 0.000 0.923 59 F CB 0.953 39.814 39.000 -0.231 0.000 1.230 59 F HN -0.299 nan 8.300 nan 0.000 0.450 60 c N 2.773 121.347 118.600 -0.043 0.000 2.604 60 c HA 0.454 5.025 4.570 0.002 0.000 0.396 60 c C 0.405 174.417 174.090 -0.130 0.000 1.282 60 c CA -0.867 55.422 56.329 -0.066 0.000 2.292 60 c CB 0.031 42.525 42.510 -0.028 0.000 2.633 60 c HN 0.510 nan 8.230 nan 0.000 0.620 61 L N 3.119 124.134 121.223 -0.346 0.000 2.371 61 L HA 0.345 4.686 4.340 0.002 0.000 0.272 61 L C 0.836 177.564 176.870 -0.238 0.000 1.124 61 L CA -0.245 54.355 54.840 -0.400 0.000 0.816 61 L CB 0.079 41.694 42.059 -0.739 0.000 1.129 61 L HN 0.594 nan 8.230 nan 0.000 0.448 62 R N 1.043 121.514 120.500 -0.049 0.000 2.489 62 R HA 0.142 4.483 4.340 0.002 0.000 0.287 62 R C -0.654 175.767 176.300 0.202 0.000 1.053 62 R CA -0.315 55.819 56.100 0.057 0.000 1.036 62 R CB 0.613 30.924 30.300 0.018 0.000 0.966 62 R HN 0.666 nan 8.270 nan 0.000 0.432 63 c N 2.367 121.076 118.600 0.182 0.000 2.653 63 c HA 0.078 4.649 4.570 0.002 0.000 0.421 63 c C 0.915 175.039 174.090 0.056 0.000 1.334 63 c CA -0.195 56.211 56.329 0.129 0.000 1.885 63 c CB 0.104 42.633 42.510 0.033 0.000 2.645 63 c HN 0.573 nan 8.230 nan 0.000 0.601 64 T N 5.354 119.919 114.554 0.018 0.000 2.737 64 T HA 0.171 4.522 4.350 0.002 0.000 0.296 64 T C 0.485 175.174 174.700 -0.018 0.000 0.922 64 T CA -0.198 61.903 62.100 0.002 0.000 1.079 64 T CB 0.045 68.908 68.868 -0.008 0.000 0.892 64 T HN 0.466 nan 8.240 nan 0.000 0.514 65 R N 1.723 122.217 120.500 -0.010 0.000 2.490 65 R HA 0.212 4.553 4.340 0.002 0.000 0.278 65 R C -0.218 176.073 176.300 -0.015 0.000 1.069 65 R CA -0.570 55.522 56.100 -0.014 0.000 1.080 65 R CB 0.507 30.801 30.300 -0.009 0.000 1.030 65 R HN 0.637 nan 8.270 nan 0.000 0.491 66 c N 3.718 122.308 118.600 -0.017 0.000 2.305 66 c HA 0.113 4.684 4.570 0.002 0.000 0.378 66 c C 0.559 174.642 174.090 -0.011 0.000 1.047 66 c CA -0.939 55.381 56.329 -0.016 0.000 1.385 66 c CB -1.690 40.809 42.510 -0.017 0.000 1.825 66 c HN 0.646 nan 8.230 nan 0.000 0.508 67 D N 0.877 121.271 120.400 -0.009 0.000 2.111 67 D HA -0.060 4.581 4.640 0.002 0.000 0.247 67 D C 1.432 177.728 176.300 -0.006 0.000 1.266 67 D CA 0.282 54.278 54.000 -0.007 0.000 0.959 67 D CB 0.287 41.083 40.800 -0.006 0.000 1.258 67 D HN 0.432 nan 8.370 nan 0.000 0.534 68 S N -1.573 114.124 115.700 -0.005 0.000 2.660 68 S HA 0.131 4.602 4.470 0.002 0.000 0.223 68 S C 0.968 175.565 174.600 -0.005 0.000 0.963 68 S CA 0.429 58.626 58.200 -0.005 0.000 0.932 68 S CB -0.555 62.642 63.200 -0.004 0.000 0.775 68 S HN 0.494 nan 8.310 nan 0.000 0.531 69 G N 0.426 109.222 108.800 -0.006 0.000 4.552 69 G HA2 0.476 4.437 3.960 0.002 0.000 0.281 69 G HA3 0.476 4.437 3.960 0.002 0.000 0.281 69 G C -0.750 174.146 174.900 -0.007 0.000 1.037 69 G CA -0.394 44.703 45.100 -0.006 0.000 0.806 69 G HN 0.385 nan 8.290 nan 0.000 0.495 70 E N -0.072 120.124 120.200 -0.008 0.000 2.321 70 E HA 0.427 4.778 4.350 0.002 0.000 0.281 70 E C -0.348 176.245 176.600 -0.010 0.000 0.910 70 E CA -0.713 55.681 56.400 -0.010 0.000 0.770 70 E CB 3.044 32.737 29.700 -0.011 0.000 1.225 70 E HN 0.228 nan 8.360 nan 0.000 0.417 71 V N -0.402 119.505 119.914 -0.011 0.000 2.716 71 V HA 0.523 4.644 4.120 0.002 0.000 0.304 71 V C 0.170 176.255 176.094 -0.014 0.000 1.053 71 V CA -0.619 61.674 62.300 -0.011 0.000 0.984 71 V CB 1.722 33.540 31.823 -0.009 0.000 1.021 71 V HN 0.734 nan 8.190 nan 0.000 0.467 72 E N 1.184 121.375 120.200 -0.014 0.000 2.313 72 E HA 0.406 4.757 4.350 0.002 0.000 0.272 72 E C -0.197 176.392 176.600 -0.018 0.000 1.038 72 E CA -0.467 55.922 56.400 -0.019 0.000 0.863 72 E CB 1.790 31.480 29.700 -0.018 0.000 1.060 72 E HN 0.794 nan 8.360 nan 0.000 0.402 73 L N 2.159 123.369 121.223 -0.023 0.000 2.675 73 L HA 0.200 4.541 4.340 0.002 0.000 0.178 73 L C -0.239 176.619 176.870 -0.021 0.000 1.135 73 L CA 0.344 55.171 54.840 -0.021 0.000 0.855 73 L CB 0.631 42.675 42.059 -0.024 0.000 1.235 73 L HN 0.543 nan 8.230 nan 0.000 0.499 74 S N -0.079 115.601 115.700 -0.032 0.000 2.733 74 S HA 0.636 5.107 4.470 0.002 0.000 0.294 74 S C -2.763 171.806 174.600 -0.050 0.000 1.149 74 S CA -1.456 56.724 58.200 -0.033 0.000 1.034 74 S CB 1.187 64.365 63.200 -0.035 0.000 1.015 74 S HN -0.114 nan 8.310 nan 0.000 0.486 75 P HA 0.024 nan 4.420 nan 0.000 0.269 75 P C -0.076 177.148 177.300 -0.127 0.000 1.205 75 P CA -0.374 62.688 63.100 -0.065 0.000 0.780 75 P CB 0.281 31.968 31.700 -0.021 0.000 0.858 76 c N 2.863 121.357 118.600 -0.177 0.000 2.576 76 c HA 0.380 4.951 4.570 0.002 0.000 0.401 76 c C 1.043 174.905 174.090 -0.380 0.000 1.314 76 c CA 0.442 56.630 56.329 -0.235 0.000 1.855 76 c CB -1.645 40.752 42.510 -0.189 0.000 2.537 76 c HN 0.754 nan 8.230 nan 0.000 0.578 77 T N 1.344 115.720 114.554 -0.297 0.000 2.844 77 T HA 0.403 4.754 4.350 0.002 0.000 0.274 77 T C 1.238 175.844 174.700 -0.156 0.000 0.991 77 T CA 0.308 62.220 62.100 -0.313 0.000 0.983 77 T CB 0.926 69.751 68.868 -0.073 0.000 1.310 77 T HN 0.696 nan 8.240 nan 0.000 0.596 78 T N -1.823 112.700 114.554 -0.051 0.000 2.951 78 T HA -0.047 4.304 4.350 0.002 0.000 0.268 78 T C 1.797 176.511 174.700 0.024 0.000 1.073 78 T CA 1.626 63.717 62.100 -0.015 0.000 1.134 78 T CB -1.118 67.720 68.868 -0.050 0.000 0.884 78 T HN 0.884 nan 8.240 nan 0.000 0.479 79 T N -1.938 112.631 114.554 0.025 0.000 2.985 79 T HA 0.306 4.657 4.350 0.002 0.000 0.254 79 T C 0.688 175.429 174.700 0.068 0.000 1.021 79 T CA -0.624 61.508 62.100 0.053 0.000 0.957 79 T CB 0.162 69.043 68.868 0.021 0.000 1.047 79 T HN 0.404 nan 8.240 nan 0.000 0.511 80 R N 1.331 121.818 120.500 -0.022 0.000 2.532 80 R HA 0.452 4.793 4.340 0.002 0.000 0.297 80 R C -1.408 174.676 176.300 -0.359 0.000 0.984 80 R CA -0.633 55.387 56.100 -0.132 0.000 0.884 80 R CB 1.200 31.448 30.300 -0.088 0.000 1.182 80 R HN 0.089 nan 8.270 nan 0.000 0.442 81 N N 1.653 119.963 118.700 -0.651 0.000 2.492 81 N HA -0.037 4.704 4.740 0.002 0.000 0.260 81 N C -0.503 174.778 175.510 -0.381 0.000 1.215 81 N CA 0.530 53.078 53.050 -0.837 0.000 0.923 81 N CB 1.318 39.250 38.487 -0.925 0.000 1.092 81 N HN 0.581 nan 8.380 nan 0.000 0.448 82 T N 1.412 115.788 114.554 -0.296 0.000 2.903 82 T HA 0.217 4.568 4.350 0.002 0.000 0.314 82 T C -0.421 174.200 174.700 -0.131 0.000 1.078 82 T CA -0.349 61.648 62.100 -0.172 0.000 1.114 82 T CB 0.095 68.885 68.868 -0.130 0.000 0.987 82 T HN 0.163 nan 8.240 nan 0.000 0.548 83 V N 4.547 124.406 119.914 -0.091 0.000 2.459 83 V HA 0.411 4.532 4.120 0.002 0.000 0.295 83 V C 0.491 176.556 176.094 -0.049 0.000 1.029 83 V CA -0.970 61.290 62.300 -0.066 0.000 0.874 83 V CB 1.087 32.877 31.823 -0.055 0.000 0.985 83 V HN 1.102 nan 8.190 nan 0.000 0.438 84 c N 0.000 118.576 118.600 -0.041 0.000 2.653 84 c HA 0.000 4.571 4.570 0.002 0.000 0.325 84 c CA 0.000 56.311 56.329 -0.030 0.000 1.963 84 c CB 0.000 42.494 42.510 -0.026 0.000 2.134 84 c HN 0.000 nan 8.230 nan 0.000 0.568