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 2xu8_1_B DATA FIRST_RESID 20 DATA SEQUENCE DWSGPIEQPL WSLPAAPGLS RWLIVHNLSS AAADGLYHVE VLERRQGQQP DATA SEQUENCE WQFQRLAAHL ALTEQALRAS IVAPLKRGGV YPESYQFAYR QWQERQAAGQ DATA SEQUENCE APVcRRTVDE cLRAPD 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.338 176.300 0.063 0.000 2.045 20 D CA 0.000 54.028 54.000 0.047 0.000 0.868 20 D CB 0.000 40.810 40.800 0.017 0.000 0.688 21 W N 2.720 123.978 121.300 -0.070 0.000 2.381 21 W HA 0.165 4.826 4.660 0.000 0.000 0.321 21 W C 0.611 177.085 176.519 -0.075 0.000 1.407 21 W CA 0.406 57.705 57.345 -0.077 0.000 1.274 21 W CB 0.649 30.016 29.460 -0.155 0.000 1.310 21 W HN 0.427 nan 8.180 nan 0.000 0.551 22 S N 3.580 118.931 115.700 -0.582 0.000 2.512 22 S HA 0.204 4.674 4.470 0.000 0.000 0.216 22 S C 0.849 175.210 174.600 -0.397 0.000 1.006 22 S CA 0.157 58.137 58.200 -0.365 0.000 0.915 22 S CB 0.314 63.356 63.200 -0.264 0.000 0.824 22 S HN 0.454 nan 8.310 nan 0.000 0.497 23 G N 2.822 111.162 108.800 -0.767 0.000 2.653 23 G HA2 0.510 4.471 3.960 0.000 0.000 0.265 23 G HA3 0.510 4.471 3.960 0.000 0.000 0.265 23 G C -2.636 172.345 174.900 0.134 0.000 1.237 23 G CA -1.411 43.521 45.100 -0.279 0.000 0.946 23 G HN 0.266 nan 8.290 nan 0.000 0.522 24 P HA 0.197 nan 4.420 nan 0.000 0.269 24 P C -0.526 177.019 177.300 0.407 0.000 1.215 24 P CA 0.080 63.331 63.100 0.252 0.000 0.780 24 P CB 1.008 32.822 31.700 0.191 0.000 0.898 25 I N 1.955 122.699 120.570 0.290 0.000 2.460 25 I HA 0.209 4.379 4.170 0.000 0.000 0.277 25 I C 0.837 177.144 176.117 0.317 0.000 1.057 25 I CA 0.170 61.648 61.300 0.295 0.000 1.179 25 I CB 0.565 38.537 38.000 -0.045 0.000 1.329 25 I HN 0.287 nan 8.210 nan 0.000 0.478 26 E N 4.253 124.661 120.200 0.347 0.000 2.630 26 E HA 0.087 4.437 4.350 0.000 0.000 0.218 26 E C -0.356 176.349 176.600 0.175 0.000 0.977 26 E CA -0.129 56.403 56.400 0.219 0.000 1.038 26 E CB 0.828 30.624 29.700 0.161 0.000 1.051 26 E HN 0.631 nan 8.360 nan 0.000 0.487 27 Q N -1.012 118.919 119.800 0.218 0.000 2.456 27 Q HA 0.359 4.699 4.340 0.000 0.000 0.284 27 Q C -2.596 173.515 176.000 0.185 0.000 1.061 27 Q CA -1.830 54.034 55.803 0.101 0.000 0.799 27 Q CB 1.527 30.232 28.738 -0.055 0.000 1.445 27 Q HN -0.276 nan 8.270 nan 0.000 0.411 28 P HA 0.113 nan 4.420 nan 0.000 0.239 28 P C -0.413 176.992 177.300 0.174 0.000 1.188 28 P CA 0.474 63.721 63.100 0.245 0.000 0.794 28 P CB 0.566 32.455 31.700 0.315 0.000 0.937 29 L N -0.130 121.006 121.223 -0.144 0.000 2.272 29 L HA 0.410 4.750 4.340 0.000 0.000 0.289 29 L C -0.742 175.795 176.870 -0.554 0.000 1.032 29 L CA -0.613 54.130 54.840 -0.161 0.000 0.810 29 L CB 0.715 42.686 42.059 -0.148 0.000 1.205 29 L HN -0.128 nan 8.230 nan 0.000 0.422 30 W N 1.382 122.676 121.300 -0.010 0.000 2.957 30 W HA 0.441 5.101 4.660 0.000 0.000 0.336 30 W C -0.088 176.426 176.519 -0.008 0.000 1.087 30 W CA -0.411 56.874 57.345 -0.099 0.000 1.235 30 W CB 2.039 31.383 29.460 -0.194 0.000 1.399 30 W HN 0.283 nan 8.180 nan 0.000 0.480 31 S N 2.752 118.536 115.700 0.139 0.000 2.580 31 S HA 0.591 5.061 4.470 0.000 0.000 0.274 31 S C -0.231 174.445 174.600 0.127 0.000 1.329 31 S CA -0.377 57.901 58.200 0.129 0.000 1.036 31 S CB 0.343 63.569 63.200 0.045 0.000 0.919 31 S HN 0.296 nan 8.310 nan 0.000 0.515 32 L N 2.567 123.862 121.223 0.121 0.000 2.303 32 L HA 0.531 4.871 4.340 0.000 0.000 0.266 32 L C -2.365 174.546 176.870 0.070 0.000 1.011 32 L CA -2.665 52.222 54.840 0.078 0.000 0.818 32 L CB 1.162 43.259 42.059 0.064 0.000 1.326 32 L HN 0.362 nan 8.230 nan 0.000 0.435 33 P HA 0.252 nan 4.420 nan 0.000 0.268 33 P C -1.228 176.101 177.300 0.048 0.000 1.205 33 P CA -0.051 63.077 63.100 0.047 0.000 0.771 33 P CB 0.811 32.533 31.700 0.037 0.000 0.858 34 A N 1.806 124.654 122.820 0.046 0.000 2.587 34 A HA 0.743 5.063 4.320 0.000 0.000 0.293 34 A C -0.716 176.890 177.584 0.036 0.000 1.087 34 A CA -0.595 51.470 52.037 0.047 0.000 0.692 34 A CB 1.165 20.204 19.000 0.065 0.000 1.291 34 A HN 0.538 nan 8.150 nan 0.000 0.407 35 A N 1.118 123.957 122.820 0.033 0.000 2.466 35 A HA 0.594 4.914 4.320 0.000 0.000 0.238 35 A C -2.343 175.255 177.584 0.024 0.000 1.074 35 A CA -0.847 51.205 52.037 0.026 0.000 0.774 35 A CB -0.884 18.130 19.000 0.023 0.000 1.015 35 A HN 0.526 nan 8.150 nan 0.000 0.498 36 P HA 0.253 nan 4.420 nan 0.000 0.264 36 P C 0.984 178.292 177.300 0.014 0.000 1.183 36 P CA 1.870 64.979 63.100 0.015 0.000 0.763 36 P CB 0.524 32.231 31.700 0.011 0.000 0.807 37 G N 1.500 110.307 108.800 0.011 0.000 2.176 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 37 G C -0.172 174.738 174.900 0.017 0.000 0.979 37 G CA -0.237 44.869 45.100 0.009 0.000 0.641 37 G HN 0.459 nan 8.290 nan 0.000 0.530 38 L N 0.404 121.645 121.223 0.030 0.000 2.333 38 L HA 0.790 5.131 4.340 0.000 0.000 0.269 38 L C 0.176 177.085 176.870 0.066 0.000 1.010 38 L CA -0.768 54.103 54.840 0.052 0.000 0.818 38 L CB 2.222 44.317 42.059 0.060 0.000 1.306 38 L HN 0.174 nan 8.230 nan 0.000 0.430 39 S N 2.076 117.842 115.700 0.109 0.000 2.498 39 S HA 0.529 4.999 4.470 0.000 0.000 0.317 39 S C -0.790 173.997 174.600 0.312 0.000 1.090 39 S CA -0.711 57.578 58.200 0.147 0.000 1.089 39 S CB 1.111 64.344 63.200 0.054 0.000 0.997 39 S HN 0.663 nan 8.310 nan 0.000 0.470 40 R N 4.125 124.789 120.500 0.274 0.000 2.494 40 R HA 0.676 5.016 4.340 0.000 0.000 0.305 40 R C -1.467 175.049 176.300 0.360 0.000 0.959 40 R CA -0.744 55.519 56.100 0.272 0.000 0.864 40 R CB 1.061 31.434 30.300 0.121 0.000 1.159 40 R HN 0.803 nan 8.270 nan 0.000 0.446 41 W N 4.556 125.856 121.300 -0.001 0.000 3.075 41 W HA 0.540 5.201 4.660 0.000 0.000 0.334 41 W C -2.207 174.315 176.519 0.004 0.000 1.243 41 W CA -1.240 56.103 57.345 -0.004 0.000 1.170 41 W CB 0.636 30.077 29.460 -0.032 0.000 1.452 41 W HN 0.363 nan 8.180 nan 0.000 0.572 42 L N 0.956 122.255 121.223 0.127 0.000 2.333 42 L HA 0.818 5.158 4.340 0.000 0.000 0.263 42 L C -1.065 175.878 176.870 0.121 0.000 1.014 42 L CA -1.826 53.011 54.840 -0.006 0.000 0.820 42 L CB 1.712 43.778 42.059 0.012 0.000 1.352 42 L HN 0.572 nan 8.230 nan 0.000 0.421 43 I N 1.801 122.391 120.570 0.034 0.000 2.382 43 I HA 0.417 4.587 4.170 0.000 0.000 0.286 43 I C -0.686 175.480 176.117 0.081 0.000 1.002 43 I CA -1.015 60.293 61.300 0.013 0.000 1.135 43 I CB 2.000 39.867 38.000 -0.222 0.000 1.288 43 I HN 0.371 nan 8.210 nan 0.000 0.448 44 V N 6.063 126.075 119.914 0.164 0.000 2.455 44 V HA 0.072 4.192 4.120 0.000 0.000 0.273 44 V C 1.081 177.338 176.094 0.271 0.000 1.045 44 V CA -0.058 62.391 62.300 0.249 0.000 0.976 44 V CB 0.381 32.379 31.823 0.291 0.000 0.993 44 V HN 0.720 nan 8.190 nan 0.000 0.475 45 H N 4.327 123.575 119.070 0.296 0.000 2.563 45 H HA 0.087 4.644 4.556 0.000 0.000 0.264 45 H C 0.892 176.421 175.328 0.335 0.000 0.957 45 H CA 0.723 57.001 56.048 0.383 0.000 1.173 45 H CB 0.613 30.531 29.762 0.261 0.000 1.420 45 H HN 0.782 nan 8.280 nan 0.000 0.551 46 N N 0.515 119.440 118.700 0.375 0.000 2.433 46 N HA 0.015 4.756 4.740 0.000 0.000 0.270 46 N C 1.109 176.732 175.510 0.188 0.000 1.354 46 N CA -0.152 53.052 53.050 0.255 0.000 0.889 46 N CB -0.448 38.200 38.487 0.267 0.000 1.285 46 N HN 0.188 nan 8.380 nan 0.000 0.503 47 L N 0.768 122.118 121.223 0.213 0.000 2.021 47 L HA -0.245 4.095 4.340 0.000 0.000 0.215 47 L C 2.322 179.256 176.870 0.107 0.000 1.074 47 L CA 2.179 57.136 54.840 0.196 0.000 0.760 47 L CB -0.365 41.812 42.059 0.197 0.000 0.889 47 L HN 0.388 nan 8.230 nan 0.000 0.433 48 S N -1.939 113.802 115.700 0.069 0.000 2.507 48 S HA -0.089 4.382 4.470 0.000 0.000 0.235 48 S C 1.575 176.187 174.600 0.021 0.000 0.988 48 S CA 0.843 59.062 58.200 0.032 0.000 0.944 48 S CB -0.156 63.046 63.200 0.004 0.000 0.762 48 S HN 0.539 nan 8.310 nan 0.000 0.526 49 S N -0.563 115.153 115.700 0.026 0.000 2.701 49 S HA 0.635 5.105 4.470 0.000 0.000 0.242 49 S C 1.561 176.145 174.600 -0.026 0.000 1.025 49 S CA 0.076 58.282 58.200 0.009 0.000 1.016 49 S CB 0.188 63.405 63.200 0.027 0.000 0.977 49 S HN 0.555 nan 8.310 nan 0.000 0.546 50 A N 2.014 124.787 122.820 -0.078 0.000 1.940 50 A HA 0.251 4.571 4.320 0.000 0.000 0.219 50 A C 2.416 179.846 177.584 -0.256 0.000 1.176 50 A CA 1.691 53.567 52.037 -0.268 0.000 0.631 50 A CB -1.307 17.332 19.000 -0.602 0.000 0.814 50 A HN 0.922 nan 8.150 nan 0.000 0.446 51 A N -0.158 122.573 122.820 -0.148 0.000 1.873 51 A HA 0.178 4.498 4.320 0.000 0.000 0.215 51 A C 2.524 180.069 177.584 -0.065 0.000 1.186 51 A CA 2.085 54.065 52.037 -0.095 0.000 0.616 51 A CB -1.057 17.917 19.000 -0.043 0.000 0.823 51 A HN 1.066 nan 8.150 nan 0.000 0.442 52 A N -0.154 122.641 122.820 -0.043 0.000 1.930 52 A HA -0.146 4.174 4.320 0.000 0.000 0.217 52 A C 1.724 179.296 177.584 -0.019 0.000 1.175 52 A CA 1.835 53.858 52.037 -0.023 0.000 0.627 52 A CB -0.529 18.465 19.000 -0.010 0.000 0.815 52 A HN 0.452 nan 8.150 nan 0.000 0.443 53 D N -1.084 119.303 120.400 -0.022 0.000 2.178 53 D HA 0.092 4.732 4.640 0.000 0.000 0.202 53 D C 1.658 177.946 176.300 -0.021 0.000 0.974 53 D CA 1.542 55.547 54.000 0.008 0.000 0.841 53 D CB -0.365 40.469 40.800 0.058 0.000 0.953 53 D HN 0.634 nan 8.370 nan 0.000 0.478 54 G N -0.191 108.562 108.800 -0.078 0.000 2.184 54 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 54 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 54 G C 0.170 174.995 174.900 -0.124 0.000 0.975 54 G CA 0.518 45.567 45.100 -0.085 0.000 0.642 54 G HN 0.353 nan 8.290 nan 0.000 0.536 55 L N -1.559 119.545 121.223 -0.197 0.000 2.465 55 L HA 0.614 4.954 4.340 0.000 0.000 0.257 55 L C -0.630 175.990 176.870 -0.417 0.000 0.988 55 L CA -1.490 53.190 54.840 -0.266 0.000 0.827 55 L CB 1.642 43.518 42.059 -0.305 0.000 1.397 55 L HN 0.018 nan 8.230 nan 0.000 0.410 56 Y N 0.713 120.878 120.300 -0.225 0.000 2.320 56 Y HA 0.395 4.945 4.550 0.000 0.000 0.334 56 Y C 0.058 175.790 175.900 -0.280 0.000 1.055 56 Y CA -0.333 57.671 58.100 -0.159 0.000 1.143 56 Y CB 0.925 39.327 38.460 -0.097 0.000 1.193 56 Y HN 0.303 nan 8.280 nan 0.000 0.477 57 H N 3.159 122.357 119.070 0.213 0.000 2.551 57 H HA 0.533 5.089 4.556 0.000 0.000 0.321 57 H C -0.560 174.873 175.328 0.176 0.000 1.028 57 H CA -0.537 55.613 56.048 0.169 0.000 1.215 57 H CB 1.354 31.278 29.762 0.271 0.000 1.414 57 H HN 0.566 nan 8.280 nan 0.000 0.480 58 V N 0.870 120.857 119.914 0.122 0.000 3.102 58 V HA 0.578 4.698 4.120 0.000 0.000 0.312 58 V C -0.375 175.743 176.094 0.040 0.000 1.135 58 V CA -1.019 61.359 62.300 0.130 0.000 1.022 58 V CB 2.917 34.768 31.823 0.046 0.000 1.056 58 V HN 0.735 nan 8.190 nan 0.000 0.436 59 E N 1.009 121.257 120.200 0.079 0.000 2.199 59 E HA 0.705 5.055 4.350 0.000 0.000 0.269 59 E C -1.804 174.733 176.600 -0.104 0.000 0.899 59 E CA -0.795 55.596 56.400 -0.016 0.000 0.772 59 E CB 2.322 32.042 29.700 0.033 0.000 1.155 59 E HN 0.743 nan 8.360 nan 0.000 0.408 60 V N 5.809 125.638 119.914 -0.141 0.000 2.409 60 V HA 0.437 4.557 4.120 0.000 0.000 0.291 60 V C -0.280 175.643 176.094 -0.285 0.000 1.020 60 V CA -0.624 61.553 62.300 -0.204 0.000 0.848 60 V CB 1.047 32.797 31.823 -0.121 0.000 0.990 60 V HN 0.614 nan 8.190 nan 0.000 0.430 61 L N 3.599 124.489 121.223 -0.556 0.000 2.323 61 L HA 0.806 5.147 4.340 0.000 0.000 0.265 61 L C -0.423 176.131 176.870 -0.527 0.000 1.012 61 L CA -0.563 53.866 54.840 -0.685 0.000 0.820 61 L CB 2.324 43.511 42.059 -1.453 0.000 1.334 61 L HN 0.649 nan 8.230 nan 0.000 0.427 62 E N 1.154 121.229 120.200 -0.208 0.000 2.321 62 E HA 0.580 4.931 4.350 0.000 0.000 0.278 62 E C -1.568 175.171 176.600 0.232 0.000 0.902 62 E CA -0.785 55.660 56.400 0.074 0.000 0.758 62 E CB 2.729 32.462 29.700 0.055 0.000 1.213 62 E HN 0.529 nan 8.360 nan 0.000 0.426 63 R N 2.786 123.489 120.500 0.339 0.000 2.626 63 R HA 0.426 4.767 4.340 0.000 0.000 0.274 63 R C -0.923 175.466 176.300 0.149 0.000 1.031 63 R CA -0.673 55.588 56.100 0.269 0.000 0.898 63 R CB 1.378 31.901 30.300 0.372 0.000 1.222 63 R HN 0.518 nan 8.270 nan 0.000 0.455 64 R N 1.912 122.460 120.500 0.079 0.000 2.694 64 R HA 0.024 4.364 4.340 0.000 0.000 0.268 64 R C -0.132 176.173 176.300 0.008 0.000 1.061 64 R CA -0.144 55.977 56.100 0.036 0.000 1.133 64 R CB 0.616 30.924 30.300 0.013 0.000 1.020 64 R HN 0.561 nan 8.270 nan 0.000 0.475 65 Q N 0.272 120.069 119.800 -0.006 0.000 2.349 65 Q HA 0.048 4.388 4.340 0.000 0.000 0.287 65 Q C 0.620 176.592 176.000 -0.047 0.000 1.044 65 Q CA 1.283 57.067 55.803 -0.032 0.000 0.918 65 Q CB 0.528 29.251 28.738 -0.026 0.000 1.242 65 Q HN 0.848 nan 8.270 nan 0.000 0.405 66 G N 1.973 110.732 108.800 -0.068 0.000 2.143 66 G HA2 -0.216 3.744 3.960 0.000 0.000 0.249 66 G HA3 -0.216 3.744 3.960 0.000 0.000 0.249 66 G C -0.089 174.750 174.900 -0.102 0.000 0.981 66 G CA 0.147 45.201 45.100 -0.076 0.000 0.665 66 G HN 0.563 nan 8.290 nan 0.000 0.528 67 Q N -0.328 119.397 119.800 -0.125 0.000 2.199 67 Q HA 0.437 4.777 4.340 0.000 0.000 0.232 67 Q C 0.522 176.339 176.000 -0.305 0.000 0.969 67 Q CA -0.496 55.196 55.803 -0.185 0.000 0.925 67 Q CB 0.558 29.205 28.738 -0.151 0.000 1.198 67 Q HN 0.404 nan 8.270 nan 0.000 0.494 68 Q N 0.658 120.153 119.800 -0.508 0.000 2.368 68 Q HA 0.130 4.470 4.340 0.000 0.000 0.237 68 Q C -1.580 173.898 176.000 -0.870 0.000 0.987 68 Q CA -1.526 53.753 55.803 -0.873 0.000 0.896 68 Q CB -0.148 27.615 28.738 -1.626 0.000 1.241 68 Q HN 0.292 nan 8.270 nan 0.000 0.485 69 P HA -0.131 nan 4.420 nan 0.000 0.218 69 P C 0.848 177.765 177.300 -0.638 0.000 1.149 69 P CA 1.303 64.041 63.100 -0.603 0.000 0.817 69 P CB -0.113 31.233 31.700 -0.591 0.000 0.785 70 W N -0.207 120.747 121.300 -0.577 0.000 2.699 70 W HA 0.054 4.715 4.660 0.000 0.000 0.249 70 W C 0.545 177.061 176.519 -0.004 0.000 1.280 70 W CA 0.131 57.347 57.345 -0.215 0.000 1.345 70 W CB -1.737 27.674 29.460 -0.081 0.000 1.128 70 W HN -0.055 nan 8.180 nan 0.000 0.642 71 Q N 1.740 121.415 119.800 -0.209 0.000 3.170 71 Q HA 0.153 4.493 4.340 0.000 0.000 0.346 71 Q C -0.877 175.165 176.000 0.069 0.000 1.333 71 Q CA -0.380 55.377 55.803 -0.077 0.000 0.958 71 Q CB -0.949 27.671 28.738 -0.198 0.000 1.600 71 Q HN 0.385 nan 8.270 nan 0.000 0.482 72 F N -1.846 118.142 119.950 0.064 0.000 2.508 72 F HA 0.518 5.045 4.527 0.000 0.000 0.325 72 F C -0.344 175.489 175.800 0.054 0.000 1.090 72 F CA -1.370 56.683 58.000 0.089 0.000 0.945 72 F CB 1.073 40.175 39.000 0.170 0.000 1.156 72 F HN -0.129 nan 8.300 nan 0.000 0.463 73 Q N 2.765 122.636 119.800 0.118 0.000 2.259 73 Q HA 0.333 4.674 4.340 0.000 0.000 0.246 73 Q C -0.878 175.189 176.000 0.112 0.000 0.920 73 Q CA -0.549 55.267 55.803 0.022 0.000 0.895 73 Q CB 2.096 30.849 28.738 0.024 0.000 1.220 73 Q HN 0.863 nan 8.270 nan 0.000 0.439 74 R N 2.651 123.180 120.500 0.048 0.000 2.239 74 R HA 0.262 4.602 4.340 0.000 0.000 0.332 74 R C 0.910 177.211 176.300 0.002 0.000 0.988 74 R CA -0.084 56.053 56.100 0.061 0.000 0.859 74 R CB 0.183 30.544 30.300 0.102 0.000 1.148 74 R HN 0.633 nan 8.270 nan 0.000 0.482 75 L N 2.266 123.472 121.223 -0.029 0.000 2.156 75 L HA 0.159 4.499 4.340 0.000 0.000 0.208 75 L C 0.642 177.497 176.870 -0.026 0.000 1.095 75 L CA 0.704 55.527 54.840 -0.029 0.000 0.770 75 L CB -0.016 42.018 42.059 -0.042 0.000 0.914 75 L HN 0.582 nan 8.230 nan 0.000 0.439 76 A N -1.396 121.403 122.820 -0.034 0.000 2.456 76 A HA 0.650 4.970 4.320 0.000 0.000 0.288 76 A C 0.437 178.012 177.584 -0.016 0.000 1.042 76 A CA -0.005 52.018 52.037 -0.023 0.000 0.738 76 A CB 1.124 20.099 19.000 -0.041 0.000 1.266 76 A HN 0.048 nan 8.150 nan 0.000 0.407 77 A N 1.148 123.977 122.820 0.015 0.000 1.902 77 A HA 0.073 4.393 4.320 0.000 0.000 0.217 77 A C 0.999 178.612 177.584 0.049 0.000 1.181 77 A CA 1.973 54.027 52.037 0.028 0.000 0.623 77 A CB -0.245 18.777 19.000 0.037 0.000 0.818 77 A HN 1.198 nan 8.150 nan 0.000 0.443 78 H N -1.801 117.253 119.070 -0.027 0.000 2.865 78 H HA 0.591 5.147 4.556 0.000 0.000 0.362 78 H C -2.353 172.989 175.328 0.024 0.000 1.114 78 H CA -0.853 55.189 56.048 -0.011 0.000 1.208 78 H CB 1.541 31.294 29.762 -0.017 0.000 1.727 78 H HN 0.215 nan 8.280 nan 0.000 0.534 79 L N 4.129 124.891 121.223 -0.769 0.000 2.470 79 L HA 0.641 4.982 4.340 0.000 0.000 0.268 79 L C -1.227 175.308 176.870 -0.558 0.000 0.964 79 L CA -0.318 54.214 54.840 -0.514 0.000 0.839 79 L CB 1.582 43.513 42.059 -0.213 0.000 1.276 79 L HN 0.737 nan 8.230 nan 0.000 0.403 80 A N 6.055 128.700 122.820 -0.293 0.000 2.260 80 A HA 0.762 5.083 4.320 0.000 0.000 0.308 80 A C -1.078 176.434 177.584 -0.120 0.000 1.254 80 A CA -0.305 51.642 52.037 -0.150 0.000 0.874 80 A CB 0.163 19.213 19.000 0.082 0.000 1.153 80 A HN 0.702 nan 8.150 nan 0.000 0.527 81 L N 2.235 123.385 121.223 -0.121 0.000 2.362 81 L HA 0.506 4.846 4.340 0.000 0.000 0.271 81 L C 0.908 177.779 176.870 0.000 0.000 1.002 81 L CA -0.749 54.062 54.840 -0.047 0.000 0.818 81 L CB 2.503 44.540 42.059 -0.037 0.000 1.298 81 L HN 0.876 nan 8.230 nan 0.000 0.420 82 T N -2.744 111.816 114.554 0.009 0.000 2.813 82 T HA 0.056 4.406 4.350 0.000 0.000 0.297 82 T C 0.923 175.690 174.700 0.112 0.000 1.036 82 T CA -0.341 61.784 62.100 0.040 0.000 1.044 82 T CB 1.215 70.093 68.868 0.017 0.000 0.993 82 T HN 0.787 nan 8.240 nan 0.000 0.535 83 E N 0.035 120.333 120.200 0.162 0.000 2.085 83 E HA -0.274 4.076 4.350 0.000 0.000 0.194 83 E C 2.131 178.758 176.600 0.045 0.000 0.994 83 E CA 1.323 57.846 56.400 0.205 0.000 0.801 83 E CB -0.121 29.708 29.700 0.214 0.000 0.743 83 E HN 0.818 nan 8.360 nan 0.000 0.453 84 Q N -0.129 119.689 119.800 0.030 0.000 2.084 84 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 84 Q C 2.062 178.052 176.000 -0.018 0.000 0.978 84 Q CA 1.457 57.262 55.803 0.003 0.000 0.844 84 Q CB -0.156 28.586 28.738 0.006 0.000 0.898 84 Q HN 0.350 nan 8.270 nan 0.000 0.426 85 A N 0.803 123.612 122.820 -0.018 0.000 1.902 85 A HA -0.179 4.141 4.320 0.000 0.000 0.217 85 A C 1.988 179.528 177.584 -0.073 0.000 1.181 85 A CA 1.297 53.313 52.037 -0.035 0.000 0.623 85 A CB -0.707 18.277 19.000 -0.027 0.000 0.818 85 A HN 0.464 nan 8.150 nan 0.000 0.443 86 L N -0.146 121.009 121.223 -0.113 0.000 2.017 86 L HA -0.116 4.224 4.340 0.000 0.000 0.208 86 L C 2.437 179.165 176.870 -0.236 0.000 1.073 86 L CA 1.974 56.674 54.840 -0.232 0.000 0.745 86 L CB -0.506 41.296 42.059 -0.429 0.000 0.894 86 L HN 0.335 nan 8.230 nan 0.000 0.432 87 R N -0.657 119.742 120.500 -0.169 0.000 2.152 87 R HA -0.034 4.307 4.340 0.000 0.000 0.232 87 R C 2.045 178.335 176.300 -0.016 0.000 1.117 87 R CA 0.985 57.038 56.100 -0.078 0.000 0.981 87 R CB -0.481 29.810 30.300 -0.016 0.000 0.870 87 R HN 0.510 nan 8.270 nan 0.000 0.451 88 A N -0.199 122.603 122.820 -0.030 0.000 2.167 88 A HA 0.017 4.337 4.320 0.000 0.000 0.214 88 A C 1.753 179.329 177.584 -0.013 0.000 1.151 88 A CA 0.896 52.928 52.037 -0.009 0.000 0.735 88 A CB 0.164 19.158 19.000 -0.011 0.000 0.802 88 A HN 0.153 nan 8.150 nan 0.000 0.467 89 S N -0.465 115.207 115.700 -0.047 0.000 2.591 89 S HA 0.223 4.693 4.470 0.000 0.000 0.235 89 S C 0.876 175.451 174.600 -0.042 0.000 1.074 89 S CA 0.157 58.331 58.200 -0.044 0.000 0.925 89 S CB -0.302 62.858 63.200 -0.068 0.000 0.818 89 S HN 0.673 nan 8.310 nan 0.000 0.535 90 I N 1.652 122.155 120.570 -0.112 0.000 2.634 90 I HA 0.266 4.436 4.170 0.000 0.000 0.284 90 I C 0.956 177.058 176.117 -0.025 0.000 1.124 90 I CA -0.423 60.800 61.300 -0.128 0.000 1.417 90 I CB 1.012 38.757 38.000 -0.426 0.000 1.396 90 I HN 0.086 nan 8.210 nan 0.000 0.571 91 V N 2.220 122.155 119.914 0.034 0.000 3.612 91 V HA 0.716 4.836 4.120 0.000 0.000 0.268 91 V C 0.640 176.818 176.094 0.139 0.000 1.365 91 V CA 0.574 62.952 62.300 0.131 0.000 1.044 91 V CB -0.227 31.662 31.823 0.110 0.000 0.820 91 V HN 1.123 nan 8.190 nan 0.000 0.444 92 A N 0.587 123.410 122.820 0.005 0.000 2.599 92 A HA 0.753 5.073 4.320 0.000 0.000 0.294 92 A C -3.363 174.126 177.584 -0.159 0.000 1.055 92 A CA -1.069 50.929 52.037 -0.065 0.000 0.683 92 A CB 0.773 19.797 19.000 0.040 0.000 1.278 92 A HN 0.053 nan 8.150 nan 0.000 0.412 93 P HA 0.291 nan 4.420 nan 0.000 0.268 93 P C -0.567 176.468 177.300 -0.441 0.000 1.205 93 P CA -0.038 62.564 63.100 -0.829 0.000 0.771 93 P CB 0.613 31.843 31.700 -0.784 0.000 0.858 94 L N 4.140 125.090 121.223 -0.456 0.000 2.283 94 L HA 0.135 4.475 4.340 0.000 0.000 0.287 94 L C 1.705 178.395 176.870 -0.300 0.000 1.073 94 L CA 0.234 54.888 54.840 -0.310 0.000 0.822 94 L CB 0.080 41.960 42.059 -0.297 0.000 1.186 94 L HN 0.346 nan 8.230 nan 0.000 0.436 95 K N 4.701 124.963 120.400 -0.230 0.000 2.305 95 K HA 0.064 4.384 4.320 0.000 0.000 0.199 95 K C 0.031 176.535 176.600 -0.159 0.000 1.047 95 K CA 0.290 56.466 56.287 -0.185 0.000 0.976 95 K CB 0.273 32.692 32.500 -0.135 0.000 0.765 95 K HN 0.660 nan 8.250 nan 0.000 0.474 96 R N -0.728 119.667 120.500 -0.175 0.000 2.707 96 R HA 0.509 4.849 4.340 0.000 0.000 0.272 96 R C -0.362 175.811 176.300 -0.213 0.000 1.011 96 R CA -0.473 55.532 56.100 -0.159 0.000 0.893 96 R CB 1.399 31.627 30.300 -0.119 0.000 1.233 96 R HN 0.112 nan 8.270 nan 0.000 0.464 97 G N -0.031 108.658 108.800 -0.185 0.000 2.698 97 G HA2 0.175 4.135 3.960 0.000 0.000 0.233 97 G HA3 0.175 4.135 3.960 0.000 0.000 0.233 97 G C 0.639 175.341 174.900 -0.331 0.000 1.352 97 G CA 0.333 45.295 45.100 -0.230 0.000 0.879 97 G HN 2.015 nan 8.290 nan 0.000 0.567 98 G N -3.221 105.306 108.800 -0.455 0.000 2.143 98 G HA2 0.031 3.991 3.960 0.000 0.000 0.249 98 G HA3 0.031 3.991 3.960 0.000 0.000 0.249 98 G C 1.563 176.469 174.900 0.008 0.000 0.981 98 G CA 1.890 46.632 45.100 -0.598 0.000 0.665 98 G HN 2.495 nan 8.290 nan 0.000 0.528 99 V N -3.385 116.535 119.914 0.010 0.000 3.644 99 V HA 0.365 4.485 4.120 0.000 0.000 0.267 99 V C 1.906 178.059 176.094 0.098 0.000 1.277 99 V CA 1.274 63.614 62.300 0.067 0.000 1.096 99 V CB -0.629 31.227 31.823 0.055 0.000 0.828 99 V HN 0.386 nan 8.190 nan 0.000 0.446 100 Y N 2.995 123.298 120.300 0.006 0.000 2.207 100 Y HA -0.023 4.527 4.550 0.000 0.000 0.287 100 Y C -0.129 175.771 175.900 -0.000 0.000 1.156 100 Y CA 2.242 60.368 58.100 0.044 0.000 1.182 100 Y CB -1.217 37.298 38.460 0.093 0.000 0.979 100 Y HN 0.363 nan 8.280 nan 0.000 0.521 101 P HA -0.091 nan 4.420 nan 0.000 0.229 101 P C -0.476 176.786 177.300 -0.065 0.000 1.160 101 P CA 0.884 63.858 63.100 -0.210 0.000 0.777 101 P CB -0.029 31.325 31.700 -0.576 0.000 0.814 102 E N 0.466 120.627 120.200 -0.066 0.000 2.414 102 E HA 0.134 4.485 4.350 0.000 0.000 0.263 102 E C 0.497 177.132 176.600 0.058 0.000 1.000 102 E CA -0.126 56.238 56.400 -0.060 0.000 0.914 102 E CB 0.284 29.978 29.700 -0.010 0.000 0.948 102 E HN 0.170 nan 8.360 nan 0.000 0.444 103 S N 2.240 118.022 115.700 0.137 0.000 2.584 103 S HA -0.077 4.393 4.470 0.000 0.000 0.270 103 S C 0.854 175.586 174.600 0.220 0.000 1.346 103 S CA -0.512 57.801 58.200 0.187 0.000 1.018 103 S CB 0.445 63.779 63.200 0.223 0.000 0.899 103 S HN 0.661 nan 8.310 nan 0.000 0.542 104 Y N 1.381 121.749 120.300 0.112 0.000 2.165 104 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 104 Y C 2.730 178.737 175.900 0.178 0.000 1.155 104 Y CA 2.325 60.488 58.100 0.105 0.000 1.164 104 Y CB -0.489 37.993 38.460 0.037 0.000 0.978 104 Y HN 0.909 nan 8.280 nan 0.000 0.513 105 Q N -0.708 119.211 119.800 0.198 0.000 2.096 105 Q HA -0.267 4.074 4.340 0.000 0.000 0.204 105 Q C 2.236 178.310 176.000 0.124 0.000 0.982 105 Q CA 2.103 58.012 55.803 0.178 0.000 0.850 105 Q CB -0.566 28.318 28.738 0.242 0.000 0.901 105 Q HN 0.622 nan 8.270 nan 0.000 0.422 106 F N 0.452 120.428 119.950 0.044 0.000 2.102 106 F HA -0.126 4.401 4.527 0.000 0.000 0.298 106 F C 2.038 177.820 175.800 -0.030 0.000 1.105 106 F CA 1.513 59.531 58.000 0.029 0.000 1.239 106 F CB -0.461 38.570 39.000 0.053 0.000 0.991 106 F HN 0.157 nan 8.300 nan 0.000 0.474 107 A N -0.410 122.465 122.820 0.092 0.000 1.902 107 A HA -0.256 4.064 4.320 0.000 0.000 0.217 107 A C 2.104 179.626 177.584 -0.102 0.000 1.181 107 A CA 1.725 53.752 52.037 -0.017 0.000 0.623 107 A CB -1.696 17.314 19.000 0.017 0.000 0.818 107 A HN 0.633 nan 8.150 nan 0.000 0.443 108 Y N 0.519 120.582 120.300 -0.395 0.000 2.181 108 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 108 Y C 2.456 178.307 175.900 -0.083 0.000 1.146 108 Y CA 1.973 59.878 58.100 -0.325 0.000 1.164 108 Y CB -0.548 37.573 38.460 -0.566 0.000 0.982 108 Y HN 0.340 nan 8.280 nan 0.000 0.515 109 R N -0.227 120.118 120.500 -0.259 0.000 2.096 109 R HA -0.188 4.152 4.340 0.000 0.000 0.235 109 R C 2.104 178.233 176.300 -0.285 0.000 1.127 109 R CA 1.687 57.601 56.100 -0.309 0.000 0.968 109 R CB -0.049 30.115 30.300 -0.227 0.000 0.861 109 R HN 0.330 nan 8.270 nan 0.000 0.440 110 Q N -0.569 119.040 119.800 -0.319 0.000 2.084 110 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 110 Q C 1.621 177.553 176.000 -0.114 0.000 0.978 110 Q CA 1.599 57.247 55.803 -0.259 0.000 0.844 110 Q CB -0.602 27.967 28.738 -0.282 0.000 0.898 110 Q HN 0.521 nan 8.270 nan 0.000 0.426 111 W N 1.924 123.096 121.300 -0.215 0.000 2.358 111 W HA -0.181 4.479 4.660 0.000 0.000 0.303 111 W C 2.084 178.496 176.519 -0.177 0.000 1.208 111 W CA 1.585 58.844 57.345 -0.143 0.000 1.274 111 W CB 0.008 29.432 29.460 -0.059 0.000 1.138 111 W HN 0.207 nan 8.180 nan 0.000 0.515 112 Q N -0.009 119.774 119.800 -0.029 0.000 2.096 112 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 112 Q C 2.007 177.847 176.000 -0.268 0.000 0.982 112 Q CA 2.084 57.773 55.803 -0.190 0.000 0.850 112 Q CB -0.380 28.203 28.738 -0.258 0.000 0.901 112 Q HN 0.477 nan 8.270 nan 0.000 0.422 113 E N 0.223 120.286 120.200 -0.228 0.000 2.150 113 E HA -0.142 4.208 4.350 0.000 0.000 0.193 113 E C 2.012 178.481 176.600 -0.218 0.000 0.985 113 E CA 0.548 56.833 56.400 -0.192 0.000 0.814 113 E CB 0.046 29.652 29.700 -0.156 0.000 0.752 113 E HN 0.241 nan 8.360 nan 0.000 0.466 114 R N 0.629 120.959 120.500 -0.283 0.000 2.092 114 R HA -0.137 4.203 4.340 0.000 0.000 0.231 114 R C 2.448 178.518 176.300 -0.383 0.000 1.119 114 R CA 1.150 57.066 56.100 -0.307 0.000 0.970 114 R CB -0.152 29.948 30.300 -0.334 0.000 0.864 114 R HN 0.208 nan 8.270 nan 0.000 0.440 115 Q N 0.540 120.005 119.800 -0.559 0.000 2.046 115 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 115 Q C 2.014 177.843 176.000 -0.286 0.000 0.975 115 Q CA 1.684 57.167 55.803 -0.534 0.000 0.836 115 Q CB -0.076 28.220 28.738 -0.736 0.000 0.896 115 Q HN 0.354 nan 8.270 nan 0.000 0.428 116 A N 0.558 123.239 122.820 -0.231 0.000 1.972 116 A HA -0.078 4.242 4.320 0.000 0.000 0.219 116 A C 2.179 179.690 177.584 -0.122 0.000 1.169 116 A CA 1.583 53.534 52.037 -0.143 0.000 0.635 116 A CB -0.717 18.212 19.000 -0.118 0.000 0.810 116 A HN 0.557 nan 8.150 nan 0.000 0.446 117 A N -1.841 120.895 122.820 -0.139 0.000 1.872 117 A HA 0.390 4.710 4.320 0.000 0.000 0.214 117 A C 1.904 179.428 177.584 -0.100 0.000 1.187 117 A CA 2.153 54.126 52.037 -0.107 0.000 0.614 117 A CB -0.570 18.366 19.000 -0.107 0.000 0.826 117 A HN 1.171 nan 8.150 nan 0.000 0.442 118 G N -2.235 106.488 108.800 -0.127 0.000 4.103 118 G HA2 0.283 4.243 3.960 0.000 0.000 0.123 118 G HA3 0.283 4.243 3.960 0.000 0.000 0.123 118 G C -0.500 174.322 174.900 -0.130 0.000 1.189 118 G CA -0.035 45.001 45.100 -0.106 0.000 1.111 118 G HN 0.315 nan 8.290 nan 0.000 0.399 119 Q N 0.959 120.675 119.800 -0.141 0.000 2.394 119 Q HA 0.688 5.028 4.340 0.000 0.000 0.261 119 Q C -0.733 175.150 176.000 -0.196 0.000 1.023 119 Q CA -0.530 55.191 55.803 -0.136 0.000 0.720 119 Q CB 2.275 30.966 28.738 -0.078 0.000 1.241 119 Q HN 0.574 nan 8.270 nan 0.000 0.483 120 A N 3.696 126.329 122.820 -0.311 0.000 2.301 120 A HA 0.693 5.013 4.320 0.000 0.000 0.312 120 A C -2.210 175.334 177.584 -0.067 0.000 1.182 120 A CA -1.452 50.303 52.037 -0.470 0.000 0.826 120 A CB 0.188 18.362 19.000 -1.376 0.000 1.134 120 A HN 0.408 nan 8.150 nan 0.000 0.501 121 P HA 0.330 nan 4.420 nan 0.000 0.271 121 P C -0.839 176.702 177.300 0.401 0.000 1.216 121 P CA 0.024 63.262 63.100 0.229 0.000 0.771 121 P CB 1.005 32.818 31.700 0.188 0.000 0.864 122 V N 3.366 123.428 119.914 0.246 0.000 2.588 122 V HA 0.164 4.284 4.120 0.000 0.000 0.304 122 V C 0.259 176.421 176.094 0.113 0.000 1.042 122 V CA -0.733 61.691 62.300 0.206 0.000 0.877 122 V CB 2.130 34.073 31.823 0.200 0.000 0.996 122 V HN 0.769 nan 8.190 nan 0.000 0.425 123 c N 6.216 124.861 118.600 0.074 0.000 2.464 123 c HA 0.404 4.974 4.570 0.000 0.000 0.370 123 c C 1.431 175.544 174.090 0.038 0.000 1.267 123 c CA -0.247 56.110 56.329 0.047 0.000 1.781 123 c CB -0.840 41.687 42.510 0.027 0.000 2.431 123 c HN 0.979 nan 8.230 nan 0.000 0.556 124 R N 3.605 124.127 120.500 0.037 0.000 2.543 124 R HA 0.209 4.549 4.340 0.000 0.000 0.323 124 R C 1.217 177.530 176.300 0.022 0.000 1.002 124 R CA -0.147 55.971 56.100 0.030 0.000 1.106 124 R CB 0.552 30.873 30.300 0.034 0.000 1.280 124 R HN 0.715 nan 8.270 nan 0.000 0.549 125 R N 0.070 120.582 120.500 0.020 0.000 1.972 125 R HA 0.275 4.615 4.340 0.000 0.000 0.125 125 R C 0.286 176.594 176.300 0.012 0.000 1.931 125 R CA 0.600 56.710 56.100 0.016 0.000 1.656 125 R CB 0.158 30.468 30.300 0.017 0.000 1.368 125 R HN 0.065 nan 8.270 nan 0.000 0.479 126 T N -2.301 112.260 114.554 0.012 0.000 2.883 126 T HA 0.270 4.620 4.350 0.000 0.000 0.296 126 T C 0.995 175.701 174.700 0.010 0.000 1.117 126 T CA -0.874 61.231 62.100 0.009 0.000 1.006 126 T CB 1.738 70.611 68.868 0.008 0.000 1.191 126 T HN -0.061 nan 8.240 nan 0.000 0.508 127 V N 0.963 120.881 119.914 0.007 0.000 2.282 127 V HA -0.171 3.949 4.120 0.000 0.000 0.249 127 V C 2.542 178.644 176.094 0.014 0.000 1.057 127 V CA 2.684 64.990 62.300 0.009 0.000 1.032 127 V CB -0.994 30.832 31.823 0.006 0.000 0.645 127 V HN 1.124 nan 8.190 nan 0.000 0.447 128 D N -0.343 120.064 120.400 0.013 0.000 2.116 128 D HA -0.213 4.427 4.640 0.000 0.000 0.193 128 D C 2.193 178.503 176.300 0.016 0.000 0.998 128 D CA 1.534 55.542 54.000 0.015 0.000 0.836 128 D CB -0.088 40.720 40.800 0.012 0.000 0.951 128 D HN 0.388 nan 8.370 nan 0.000 0.449 129 E N -0.447 119.762 120.200 0.015 0.000 2.072 129 E HA -0.120 4.231 4.350 0.000 0.000 0.191 129 E C 2.463 179.074 176.600 0.018 0.000 0.985 129 E CA 0.697 57.107 56.400 0.015 0.000 0.801 129 E CB -0.465 29.244 29.700 0.014 0.000 0.750 129 E HN 0.443 nan 8.360 nan 0.000 0.452 130 c N 0.608 119.220 118.600 0.021 0.000 2.435 130 c HA -0.029 4.542 4.570 0.000 0.000 0.279 130 c C 2.783 176.889 174.090 0.027 0.000 1.321 130 c CA 0.223 56.567 56.329 0.026 0.000 1.752 130 c CB -1.044 41.482 42.510 0.028 0.000 1.959 130 c HN 0.346 nan 8.230 nan 0.000 0.500 131 L N 0.286 121.524 121.223 0.025 0.000 2.109 131 L HA -0.091 4.249 4.340 0.000 0.000 0.207 131 L C 2.855 179.739 176.870 0.023 0.000 1.086 131 L CA 1.277 56.133 54.840 0.027 0.000 0.760 131 L CB -0.662 41.413 42.059 0.028 0.000 0.910 131 L HN 0.330 nan 8.230 nan 0.000 0.437 132 R N 0.546 121.058 120.500 0.020 0.000 2.090 132 R HA 0.024 4.364 4.340 0.000 0.000 0.228 132 R C 0.498 176.807 176.300 0.015 0.000 1.110 132 R CA 1.100 57.209 56.100 0.016 0.000 0.973 132 R CB 0.161 30.470 30.300 0.014 0.000 0.869 132 R HN 0.250 nan 8.270 nan 0.000 0.440 133 A N 1.756 124.586 122.820 0.017 0.000 2.943 133 A HA 0.422 4.742 4.320 0.000 0.000 0.327 133 A C -2.596 175.000 177.584 0.021 0.000 1.141 133 A CA -1.480 50.567 52.037 0.016 0.000 0.773 133 A CB 0.864 19.872 19.000 0.014 0.000 1.143 133 A HN 0.098 nan 8.150 nan 0.000 0.463 134 P HA 0.188 nan 4.420 nan 0.000 0.270 134 P C -0.286 177.033 177.300 0.031 0.000 1.223 134 P CA 0.024 63.143 63.100 0.031 0.000 0.785 134 P CB 0.801 32.520 31.700 0.031 0.000 0.923 135 D N 0.000 120.425 120.400 0.042 0.000 6.856 135 D HA 0.000 4.640 4.640 0.000 0.000 0.175 135 D CA 0.000 54.025 54.000 0.042 0.000 0.868 135 D CB 0.000 40.834 40.800 0.057 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683