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_C 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 0.000 176.337 176.300 0.061 0.000 2.045 20 D CA 0.000 54.027 54.000 0.045 0.000 0.868 20 D CB 0.000 40.810 40.800 0.016 0.000 0.688 21 W N 2.633 123.890 121.300 -0.071 0.000 2.381 21 W HA 0.173 4.833 4.660 -0.000 0.000 0.321 21 W C 0.608 177.082 176.519 -0.075 0.000 1.407 21 W CA 0.386 57.685 57.345 -0.077 0.000 1.274 21 W CB 0.654 30.021 29.460 -0.156 0.000 1.310 21 W HN 0.422 nan 8.180 nan 0.000 0.551 22 S N 3.563 118.908 115.700 -0.592 0.000 2.512 22 S HA 0.206 4.676 4.470 -0.001 0.000 0.216 22 S C 0.841 175.207 174.600 -0.391 0.000 1.006 22 S CA 0.151 58.132 58.200 -0.366 0.000 0.915 22 S CB 0.320 63.360 63.200 -0.266 0.000 0.824 22 S HN 0.453 nan 8.310 nan 0.000 0.497 23 G N 2.822 111.171 108.800 -0.751 0.000 2.653 23 G HA2 0.512 4.472 3.960 -0.001 0.000 0.265 23 G HA3 0.512 4.472 3.960 -0.001 0.000 0.265 23 G C -2.637 172.352 174.900 0.149 0.000 1.237 23 G CA -1.419 43.525 45.100 -0.261 0.000 0.946 23 G HN 0.264 nan 8.290 nan 0.000 0.522 24 P HA 0.197 nan 4.420 nan 0.000 0.269 24 P C -0.532 177.015 177.300 0.412 0.000 1.215 24 P CA 0.079 63.333 63.100 0.257 0.000 0.780 24 P CB 1.005 32.821 31.700 0.194 0.000 0.898 25 I N 1.948 122.695 120.570 0.296 0.000 2.460 25 I HA 0.209 4.379 4.170 -0.001 0.000 0.277 25 I C 0.842 177.153 176.117 0.324 0.000 1.057 25 I CA 0.173 61.658 61.300 0.309 0.000 1.179 25 I CB 0.566 38.545 38.000 -0.035 0.000 1.329 25 I HN 0.285 nan 8.210 nan 0.000 0.478 26 E N 4.279 124.689 120.200 0.351 0.000 2.630 26 E HA 0.087 4.436 4.350 -0.001 0.000 0.218 26 E C -0.380 176.323 176.600 0.172 0.000 0.977 26 E CA -0.138 56.394 56.400 0.220 0.000 1.038 26 E CB 0.809 30.606 29.700 0.161 0.000 1.051 26 E HN 0.624 nan 8.360 nan 0.000 0.487 27 Q N -1.066 118.861 119.800 0.211 0.000 2.456 27 Q HA 0.353 4.693 4.340 -0.001 0.000 0.284 27 Q C -2.592 173.514 176.000 0.176 0.000 1.061 27 Q CA -1.850 54.010 55.803 0.094 0.000 0.799 27 Q CB 1.391 30.092 28.738 -0.061 0.000 1.445 27 Q HN -0.276 nan 8.270 nan 0.000 0.411 28 P HA 0.101 nan 4.420 nan 0.000 0.235 28 P C -0.398 177.004 177.300 0.171 0.000 1.177 28 P CA 0.520 63.765 63.100 0.241 0.000 0.785 28 P CB 0.551 32.438 31.700 0.311 0.000 0.885 29 L N -0.182 120.953 121.223 -0.148 0.000 2.272 29 L HA 0.410 4.750 4.340 -0.001 0.000 0.289 29 L C -0.733 175.807 176.870 -0.550 0.000 1.032 29 L CA -0.615 54.130 54.840 -0.158 0.000 0.810 29 L CB 0.731 42.703 42.059 -0.144 0.000 1.205 29 L HN -0.127 nan 8.230 nan 0.000 0.422 30 W N 1.375 122.670 121.300 -0.009 0.000 2.957 30 W HA 0.438 5.097 4.660 -0.001 0.000 0.336 30 W C -0.096 176.418 176.519 -0.008 0.000 1.087 30 W CA -0.411 56.876 57.345 -0.097 0.000 1.235 30 W CB 2.044 31.389 29.460 -0.192 0.000 1.399 30 W HN 0.283 nan 8.180 nan 0.000 0.480 31 S N 2.722 118.511 115.700 0.147 0.000 2.580 31 S HA 0.593 5.062 4.470 -0.001 0.000 0.274 31 S C -0.235 174.442 174.600 0.130 0.000 1.329 31 S CA -0.356 57.924 58.200 0.134 0.000 1.036 31 S CB 0.337 63.567 63.200 0.049 0.000 0.919 31 S HN 0.298 nan 8.310 nan 0.000 0.515 32 L N 2.550 123.847 121.223 0.123 0.000 2.301 32 L HA 0.535 4.874 4.340 -0.001 0.000 0.264 32 L C -2.372 174.540 176.870 0.070 0.000 1.016 32 L CA -2.654 52.233 54.840 0.078 0.000 0.821 32 L CB 1.150 43.246 42.059 0.063 0.000 1.346 32 L HN 0.363 nan 8.230 nan 0.000 0.429 33 P HA 0.262 nan 4.420 nan 0.000 0.268 33 P C -1.236 176.092 177.300 0.048 0.000 1.205 33 P CA -0.061 63.067 63.100 0.047 0.000 0.771 33 P CB 0.819 32.541 31.700 0.037 0.000 0.858 34 A N 1.740 124.588 122.820 0.046 0.000 2.594 34 A HA 0.746 5.065 4.320 -0.001 0.000 0.291 34 A C -0.713 176.892 177.584 0.036 0.000 1.105 34 A CA -0.583 51.482 52.037 0.047 0.000 0.694 34 A CB 1.150 20.189 19.000 0.065 0.000 1.291 34 A HN 0.538 nan 8.150 nan 0.000 0.410 35 A N 1.030 123.870 122.820 0.033 0.000 2.406 35 A HA 0.605 4.924 4.320 -0.001 0.000 0.243 35 A C -2.360 175.239 177.584 0.024 0.000 1.082 35 A CA -0.900 51.152 52.037 0.025 0.000 0.786 35 A CB -0.878 18.135 19.000 0.023 0.000 1.029 35 A HN 0.525 nan 8.150 nan 0.000 0.495 36 P HA 0.250 nan 4.420 nan 0.000 0.264 36 P C 0.964 178.273 177.300 0.014 0.000 1.183 36 P CA 1.902 65.011 63.100 0.015 0.000 0.763 36 P CB 0.515 32.222 31.700 0.011 0.000 0.807 37 G N 1.581 110.388 108.800 0.012 0.000 2.176 37 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.253 37 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.253 37 G C -0.166 174.744 174.900 0.017 0.000 0.979 37 G CA -0.241 44.864 45.100 0.009 0.000 0.641 37 G HN 0.458 nan 8.290 nan 0.000 0.530 38 L N 0.384 121.624 121.223 0.029 0.000 2.333 38 L HA 0.791 5.130 4.340 -0.001 0.000 0.269 38 L C 0.191 177.101 176.870 0.066 0.000 1.010 38 L CA -0.770 54.101 54.840 0.052 0.000 0.818 38 L CB 2.213 44.308 42.059 0.059 0.000 1.306 38 L HN 0.173 nan 8.230 nan 0.000 0.430 39 S N 2.063 117.828 115.700 0.108 0.000 2.478 39 S HA 0.536 5.005 4.470 -0.001 0.000 0.312 39 S C -0.799 173.986 174.600 0.309 0.000 1.094 39 S CA -0.707 57.581 58.200 0.147 0.000 1.081 39 S CB 1.119 64.355 63.200 0.059 0.000 1.007 39 S HN 0.662 nan 8.310 nan 0.000 0.475 40 R N 4.084 124.749 120.500 0.275 0.000 2.534 40 R HA 0.680 5.019 4.340 -0.001 0.000 0.301 40 R C -1.494 175.023 176.300 0.363 0.000 0.961 40 R CA -0.749 55.514 56.100 0.272 0.000 0.871 40 R CB 1.099 31.470 30.300 0.119 0.000 1.170 40 R HN 0.805 nan 8.270 nan 0.000 0.446 41 W N 4.518 125.817 121.300 -0.001 0.000 3.075 41 W HA 0.546 5.206 4.660 -0.001 0.000 0.334 41 W C -2.200 174.322 176.519 0.004 0.000 1.243 41 W CA -1.227 56.116 57.345 -0.004 0.000 1.170 41 W CB 0.635 30.075 29.460 -0.033 0.000 1.452 41 W HN 0.363 nan 8.180 nan 0.000 0.572 42 L N 0.909 122.201 121.223 0.115 0.000 2.333 42 L HA 0.817 5.157 4.340 -0.001 0.000 0.263 42 L C -1.087 175.850 176.870 0.112 0.000 1.014 42 L CA -1.891 52.937 54.840 -0.019 0.000 0.820 42 L CB 1.692 43.756 42.059 0.008 0.000 1.352 42 L HN 0.575 nan 8.230 nan 0.000 0.421 43 I N 1.759 122.346 120.570 0.028 0.000 2.382 43 I HA 0.422 4.591 4.170 -0.001 0.000 0.286 43 I C -0.678 175.486 176.117 0.079 0.000 1.002 43 I CA -1.018 60.286 61.300 0.007 0.000 1.135 43 I CB 1.992 39.856 38.000 -0.227 0.000 1.288 43 I HN 0.372 nan 8.210 nan 0.000 0.448 44 V N 6.036 126.048 119.914 0.163 0.000 2.455 44 V HA 0.067 4.186 4.120 -0.001 0.000 0.273 44 V C 1.094 177.349 176.094 0.268 0.000 1.045 44 V CA -0.053 62.397 62.300 0.250 0.000 0.976 44 V CB 0.387 32.388 31.823 0.296 0.000 0.993 44 V HN 0.720 nan 8.190 nan 0.000 0.475 45 H N 4.295 123.542 119.070 0.294 0.000 2.563 45 H HA 0.085 4.640 4.556 -0.001 0.000 0.264 45 H C 0.866 176.397 175.328 0.337 0.000 0.957 45 H CA 0.742 57.020 56.048 0.384 0.000 1.173 45 H CB 0.606 30.525 29.762 0.263 0.000 1.420 45 H HN 0.785 nan 8.280 nan 0.000 0.551 46 N N 0.513 119.439 118.700 0.376 0.000 2.497 46 N HA 0.015 4.754 4.740 -0.001 0.000 0.284 46 N C 1.102 176.725 175.510 0.189 0.000 1.459 46 N CA -0.155 53.049 53.050 0.256 0.000 0.899 46 N CB -0.466 38.181 38.487 0.268 0.000 1.316 46 N HN 0.187 nan 8.380 nan 0.000 0.500 47 L N 0.733 122.084 121.223 0.215 0.000 2.021 47 L HA -0.245 4.095 4.340 -0.001 0.000 0.215 47 L C 2.305 179.240 176.870 0.108 0.000 1.074 47 L CA 2.185 57.144 54.840 0.198 0.000 0.760 47 L CB -0.363 41.816 42.059 0.201 0.000 0.889 47 L HN 0.396 nan 8.230 nan 0.000 0.433 48 S N -1.897 113.845 115.700 0.070 0.000 2.507 48 S HA -0.092 4.378 4.470 -0.001 0.000 0.235 48 S C 1.582 176.194 174.600 0.020 0.000 0.988 48 S CA 0.871 59.090 58.200 0.032 0.000 0.944 48 S CB -0.161 63.041 63.200 0.004 0.000 0.762 48 S HN 0.544 nan 8.310 nan 0.000 0.526 49 S N -0.542 115.173 115.700 0.026 0.000 2.666 49 S HA 0.635 5.104 4.470 -0.001 0.000 0.239 49 S C 1.570 176.153 174.600 -0.028 0.000 1.031 49 S CA 0.077 58.282 58.200 0.008 0.000 1.015 49 S CB 0.185 63.401 63.200 0.026 0.000 0.981 49 S HN 0.560 nan 8.310 nan 0.000 0.547 50 A N 2.009 124.781 122.820 -0.081 0.000 1.940 50 A HA 0.253 4.573 4.320 -0.001 0.000 0.219 50 A C 2.414 179.838 177.584 -0.266 0.000 1.176 50 A CA 1.680 53.553 52.037 -0.275 0.000 0.631 50 A CB -1.302 17.328 19.000 -0.617 0.000 0.814 50 A HN 0.915 nan 8.150 nan 0.000 0.446 51 A N -0.149 122.579 122.820 -0.154 0.000 1.877 51 A HA 0.177 4.496 4.320 -0.001 0.000 0.216 51 A C 2.524 180.068 177.584 -0.067 0.000 1.186 51 A CA 2.086 54.064 52.037 -0.098 0.000 0.620 51 A CB -1.059 17.915 19.000 -0.044 0.000 0.822 51 A HN 1.065 nan 8.150 nan 0.000 0.443 52 A N -0.157 122.636 122.820 -0.045 0.000 1.930 52 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 52 A C 1.724 179.296 177.584 -0.020 0.000 1.175 52 A CA 1.838 53.861 52.037 -0.024 0.000 0.627 52 A CB -0.531 18.462 19.000 -0.011 0.000 0.815 52 A HN 0.451 nan 8.150 nan 0.000 0.443 53 D N -1.098 119.288 120.400 -0.024 0.000 2.178 53 D HA 0.095 4.734 4.640 -0.001 0.000 0.202 53 D C 1.656 177.942 176.300 -0.024 0.000 0.974 53 D CA 1.544 55.547 54.000 0.005 0.000 0.841 53 D CB -0.358 40.475 40.800 0.055 0.000 0.953 53 D HN 0.635 nan 8.370 nan 0.000 0.478 54 G N -0.202 108.549 108.800 -0.082 0.000 2.184 54 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.264 54 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.264 54 G C 0.170 174.994 174.900 -0.128 0.000 0.975 54 G CA 0.494 45.541 45.100 -0.088 0.000 0.642 54 G HN 0.353 nan 8.290 nan 0.000 0.536 55 L N -1.505 119.597 121.223 -0.202 0.000 2.465 55 L HA 0.603 4.943 4.340 -0.001 0.000 0.257 55 L C -0.660 175.964 176.870 -0.411 0.000 0.988 55 L CA -1.470 53.209 54.840 -0.268 0.000 0.827 55 L CB 1.669 43.539 42.059 -0.315 0.000 1.397 55 L HN 0.021 nan 8.230 nan 0.000 0.410 56 Y N 0.797 120.965 120.300 -0.220 0.000 2.320 56 Y HA 0.386 4.936 4.550 -0.001 0.000 0.334 56 Y C 0.075 175.819 175.900 -0.259 0.000 1.055 56 Y CA -0.347 57.663 58.100 -0.150 0.000 1.143 56 Y CB 0.899 39.303 38.460 -0.093 0.000 1.193 56 Y HN 0.305 nan 8.280 nan 0.000 0.477 57 H N 3.280 122.477 119.070 0.211 0.000 2.551 57 H HA 0.525 5.081 4.556 -0.001 0.000 0.321 57 H C -0.539 174.894 175.328 0.174 0.000 1.028 57 H CA -0.520 55.628 56.048 0.166 0.000 1.215 57 H CB 1.315 31.237 29.762 0.267 0.000 1.414 57 H HN 0.566 nan 8.280 nan 0.000 0.480 58 V N 0.891 120.878 119.914 0.122 0.000 3.102 58 V HA 0.576 4.696 4.120 -0.001 0.000 0.312 58 V C -0.333 175.783 176.094 0.037 0.000 1.135 58 V CA -1.028 61.349 62.300 0.129 0.000 1.022 58 V CB 2.906 34.756 31.823 0.045 0.000 1.056 58 V HN 0.728 nan 8.190 nan 0.000 0.436 59 E N 1.035 121.282 120.200 0.078 0.000 2.199 59 E HA 0.713 5.062 4.350 -0.001 0.000 0.269 59 E C -1.809 174.728 176.600 -0.105 0.000 0.899 59 E CA -0.795 55.595 56.400 -0.016 0.000 0.772 59 E CB 2.336 32.057 29.700 0.034 0.000 1.155 59 E HN 0.740 nan 8.360 nan 0.000 0.408 60 V N 5.475 125.304 119.914 -0.142 0.000 2.448 60 V HA 0.441 4.561 4.120 -0.001 0.000 0.295 60 V C -0.538 175.384 176.094 -0.286 0.000 1.025 60 V CA -0.653 61.523 62.300 -0.208 0.000 0.859 60 V CB 1.104 32.853 31.823 -0.124 0.000 0.988 60 V HN 0.587 nan 8.190 nan 0.000 0.431 61 L N 3.613 124.504 121.223 -0.554 0.000 2.309 61 L HA 0.792 5.132 4.340 -0.001 0.000 0.261 61 L C -0.372 176.182 176.870 -0.526 0.000 1.021 61 L CA -0.414 54.020 54.840 -0.676 0.000 0.823 61 L CB 2.073 43.288 42.059 -1.406 0.000 1.366 61 L HN 0.696 nan 8.230 nan 0.000 0.423 62 E N 0.873 120.949 120.200 -0.205 0.000 2.343 62 E HA 0.642 4.991 4.350 -0.001 0.000 0.278 62 E C -1.579 175.162 176.600 0.235 0.000 0.910 62 E CA -0.818 55.627 56.400 0.074 0.000 0.757 62 E CB 2.412 32.144 29.700 0.054 0.000 1.218 62 E HN 0.539 nan 8.360 nan 0.000 0.435 63 R N 2.720 123.421 120.500 0.334 0.000 2.626 63 R HA 0.424 4.763 4.340 -0.001 0.000 0.274 63 R C -0.955 175.430 176.300 0.141 0.000 1.031 63 R CA -0.683 55.572 56.100 0.259 0.000 0.898 63 R CB 1.383 31.893 30.300 0.352 0.000 1.222 63 R HN 0.509 nan 8.270 nan 0.000 0.455 64 R N 2.238 122.783 120.500 0.074 0.000 2.643 64 R HA 0.058 4.398 4.340 -0.001 0.000 0.270 64 R C -0.225 176.078 176.300 0.005 0.000 1.061 64 R CA -0.035 56.085 56.100 0.033 0.000 1.107 64 R CB 0.675 30.982 30.300 0.012 0.000 0.999 64 R HN 0.548 nan 8.270 nan 0.000 0.460 65 Q N 0.057 119.853 119.800 -0.006 0.000 2.364 65 Q HA 0.124 4.464 4.340 -0.001 0.000 0.267 65 Q C 0.937 176.909 176.000 -0.047 0.000 0.999 65 Q CA 1.066 56.849 55.803 -0.032 0.000 0.886 65 Q CB 0.869 29.590 28.738 -0.028 0.000 1.243 65 Q HN 0.931 nan 8.270 nan 0.000 0.415 66 G N 1.194 109.953 108.800 -0.068 0.000 2.148 66 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.254 66 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.254 66 G C 0.050 174.889 174.900 -0.101 0.000 0.981 66 G CA -0.198 44.856 45.100 -0.076 0.000 0.670 66 G HN 0.476 nan 8.290 nan 0.000 0.528 67 Q N -0.243 119.484 119.800 -0.121 0.000 2.185 67 Q HA 0.410 4.749 4.340 -0.001 0.000 0.225 67 Q C 0.602 176.423 176.000 -0.299 0.000 0.983 67 Q CA -0.443 55.253 55.803 -0.179 0.000 0.950 67 Q CB 0.520 29.170 28.738 -0.147 0.000 1.176 67 Q HN 0.461 nan 8.270 nan 0.000 0.510 68 Q N 0.607 120.106 119.800 -0.501 0.000 2.368 68 Q HA 0.112 4.451 4.340 -0.001 0.000 0.237 68 Q C -1.572 173.921 176.000 -0.846 0.000 0.987 68 Q CA -1.444 53.841 55.803 -0.863 0.000 0.896 68 Q CB -0.025 27.734 28.738 -1.632 0.000 1.241 68 Q HN 0.296 nan 8.270 nan 0.000 0.485 69 P HA -0.150 nan 4.420 nan 0.000 0.218 69 P C 0.868 177.794 177.300 -0.624 0.000 1.148 69 P CA 1.426 64.156 63.100 -0.616 0.000 0.822 69 P CB -0.126 31.194 31.700 -0.633 0.000 0.784 70 W N -0.279 120.710 121.300 -0.520 0.000 2.699 70 W HA 0.082 4.741 4.660 -0.001 0.000 0.249 70 W C 0.554 177.082 176.519 0.014 0.000 1.280 70 W CA 0.088 57.335 57.345 -0.163 0.000 1.345 70 W CB -1.707 27.725 29.460 -0.047 0.000 1.128 70 W HN -0.058 nan 8.180 nan 0.000 0.642 71 Q N 1.757 121.431 119.800 -0.210 0.000 3.170 71 Q HA 0.155 4.494 4.340 -0.001 0.000 0.346 71 Q C -0.879 175.163 176.000 0.069 0.000 1.333 71 Q CA -0.376 55.382 55.803 -0.075 0.000 0.958 71 Q CB -0.939 27.683 28.738 -0.194 0.000 1.600 71 Q HN 0.386 nan 8.270 nan 0.000 0.482 72 F N -1.866 118.121 119.950 0.061 0.000 2.508 72 F HA 0.516 5.042 4.527 -0.001 0.000 0.325 72 F C -0.343 175.490 175.800 0.055 0.000 1.090 72 F CA -1.363 56.690 58.000 0.088 0.000 0.945 72 F CB 1.078 40.180 39.000 0.171 0.000 1.156 72 F HN -0.132 nan 8.300 nan 0.000 0.463 73 Q N 2.803 122.675 119.800 0.120 0.000 2.259 73 Q HA 0.329 4.669 4.340 -0.001 0.000 0.246 73 Q C -0.877 175.189 176.000 0.110 0.000 0.920 73 Q CA -0.563 55.251 55.803 0.020 0.000 0.895 73 Q CB 2.124 30.876 28.738 0.024 0.000 1.220 73 Q HN 0.861 nan 8.270 nan 0.000 0.439 74 R N 2.703 123.230 120.500 0.045 0.000 2.239 74 R HA 0.258 4.597 4.340 -0.001 0.000 0.332 74 R C 0.913 177.215 176.300 0.002 0.000 0.988 74 R CA -0.085 56.052 56.100 0.063 0.000 0.859 74 R CB 0.185 30.547 30.300 0.102 0.000 1.148 74 R HN 0.638 nan 8.270 nan 0.000 0.482 75 L N 2.238 123.445 121.223 -0.028 0.000 2.156 75 L HA 0.159 4.498 4.340 -0.001 0.000 0.208 75 L C 0.650 177.505 176.870 -0.026 0.000 1.095 75 L CA 0.716 55.539 54.840 -0.029 0.000 0.770 75 L CB -0.023 42.011 42.059 -0.042 0.000 0.914 75 L HN 0.582 nan 8.230 nan 0.000 0.439 76 A N -1.414 121.386 122.820 -0.034 0.000 2.456 76 A HA 0.650 4.969 4.320 -0.001 0.000 0.288 76 A C 0.456 178.031 177.584 -0.015 0.000 1.042 76 A CA -0.001 52.022 52.037 -0.022 0.000 0.738 76 A CB 1.156 20.132 19.000 -0.040 0.000 1.266 76 A HN 0.053 nan 8.150 nan 0.000 0.407 77 A N 1.147 123.977 122.820 0.015 0.000 1.902 77 A HA 0.059 4.379 4.320 -0.001 0.000 0.217 77 A C 1.002 178.616 177.584 0.050 0.000 1.181 77 A CA 1.998 54.052 52.037 0.029 0.000 0.623 77 A CB -0.256 18.767 19.000 0.039 0.000 0.818 77 A HN 1.209 nan 8.150 nan 0.000 0.443 78 H N -1.851 117.202 119.070 -0.027 0.000 2.954 78 H HA 0.591 5.147 4.556 -0.001 0.000 0.361 78 H C -2.345 172.997 175.328 0.023 0.000 1.122 78 H CA -0.848 55.192 56.048 -0.012 0.000 1.217 78 H CB 1.506 31.258 29.762 -0.018 0.000 1.776 78 H HN 0.220 nan 8.280 nan 0.000 0.533 79 L N 4.187 124.956 121.223 -0.757 0.000 2.470 79 L HA 0.644 4.983 4.340 -0.001 0.000 0.268 79 L C -1.212 175.323 176.870 -0.559 0.000 0.964 79 L CA -0.313 54.220 54.840 -0.511 0.000 0.839 79 L CB 1.593 43.524 42.059 -0.213 0.000 1.276 79 L HN 0.735 nan 8.230 nan 0.000 0.403 80 A N 6.076 128.715 122.820 -0.302 0.000 2.276 80 A HA 0.747 5.066 4.320 -0.001 0.000 0.300 80 A C -1.050 176.459 177.584 -0.126 0.000 1.235 80 A CA -0.290 51.652 52.037 -0.160 0.000 0.867 80 A CB 0.104 19.145 19.000 0.068 0.000 1.137 80 A HN 0.701 nan 8.150 nan 0.000 0.527 81 L N 2.331 123.480 121.223 -0.123 0.000 2.362 81 L HA 0.502 4.841 4.340 -0.001 0.000 0.271 81 L C 0.941 177.811 176.870 -0.000 0.000 1.002 81 L CA -0.728 54.083 54.840 -0.048 0.000 0.818 81 L CB 2.456 44.492 42.059 -0.038 0.000 1.298 81 L HN 0.873 nan 8.230 nan 0.000 0.420 82 T N -2.687 111.871 114.554 0.008 0.000 2.813 82 T HA 0.056 4.406 4.350 -0.001 0.000 0.297 82 T C 0.924 175.691 174.700 0.111 0.000 1.036 82 T CA -0.349 61.775 62.100 0.040 0.000 1.044 82 T CB 1.194 70.072 68.868 0.016 0.000 0.993 82 T HN 0.784 nan 8.240 nan 0.000 0.535 83 E N -0.062 120.234 120.200 0.160 0.000 2.085 83 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 83 E C 2.111 178.738 176.600 0.044 0.000 0.994 83 E CA 1.147 57.669 56.400 0.203 0.000 0.801 83 E CB -0.118 29.710 29.700 0.213 0.000 0.743 83 E HN 0.758 nan 8.360 nan 0.000 0.453 84 Q N 0.524 120.342 119.800 0.029 0.000 2.084 84 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 84 Q C 1.994 177.983 176.000 -0.019 0.000 0.978 84 Q CA 1.692 57.496 55.803 0.003 0.000 0.844 84 Q CB -0.236 28.505 28.738 0.005 0.000 0.898 84 Q HN 0.328 nan 8.270 nan 0.000 0.426 85 A N 1.123 123.931 122.820 -0.019 0.000 1.902 85 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 85 A C 2.132 179.671 177.584 -0.074 0.000 1.181 85 A CA 1.428 53.444 52.037 -0.036 0.000 0.623 85 A CB -0.771 18.212 19.000 -0.029 0.000 0.818 85 A HN 0.440 nan 8.150 nan 0.000 0.443 86 L N -0.195 120.959 121.223 -0.115 0.000 2.017 86 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 86 L C 2.455 179.181 176.870 -0.240 0.000 1.073 86 L CA 1.989 56.688 54.840 -0.236 0.000 0.745 86 L CB -0.463 41.336 42.059 -0.433 0.000 0.894 86 L HN 0.331 nan 8.230 nan 0.000 0.432 87 R N -0.607 119.790 120.500 -0.171 0.000 2.152 87 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 87 R C 2.057 178.347 176.300 -0.017 0.000 1.117 87 R CA 1.002 57.055 56.100 -0.079 0.000 0.981 87 R CB -0.491 29.799 30.300 -0.016 0.000 0.870 87 R HN 0.519 nan 8.270 nan 0.000 0.451 88 A N -0.208 122.592 122.820 -0.032 0.000 2.167 88 A HA 0.018 4.338 4.320 -0.001 0.000 0.214 88 A C 1.759 179.335 177.584 -0.014 0.000 1.151 88 A CA 0.889 52.920 52.037 -0.010 0.000 0.735 88 A CB 0.166 19.159 19.000 -0.012 0.000 0.802 88 A HN 0.154 nan 8.150 nan 0.000 0.467 89 S N -0.448 115.223 115.700 -0.048 0.000 2.591 89 S HA 0.221 4.690 4.470 -0.001 0.000 0.235 89 S C 0.878 175.452 174.600 -0.044 0.000 1.074 89 S CA 0.162 58.334 58.200 -0.046 0.000 0.925 89 S CB -0.308 62.850 63.200 -0.070 0.000 0.818 89 S HN 0.674 nan 8.310 nan 0.000 0.535 90 I N 1.621 122.123 120.570 -0.114 0.000 2.634 90 I HA 0.266 4.436 4.170 -0.001 0.000 0.284 90 I C 0.960 177.062 176.117 -0.025 0.000 1.124 90 I CA -0.433 60.789 61.300 -0.131 0.000 1.417 90 I CB 1.012 38.750 38.000 -0.437 0.000 1.396 90 I HN 0.083 nan 8.210 nan 0.000 0.571 91 V N 2.229 122.163 119.914 0.034 0.000 3.612 91 V HA 0.720 4.839 4.120 -0.001 0.000 0.268 91 V C 0.641 176.818 176.094 0.138 0.000 1.365 91 V CA 0.574 62.953 62.300 0.131 0.000 1.044 91 V CB -0.240 31.649 31.823 0.110 0.000 0.820 91 V HN 1.130 nan 8.190 nan 0.000 0.444 92 A N 0.555 123.378 122.820 0.005 0.000 2.590 92 A HA 0.747 5.067 4.320 -0.001 0.000 0.294 92 A C -3.372 174.120 177.584 -0.155 0.000 1.046 92 A CA -1.040 50.958 52.037 -0.064 0.000 0.684 92 A CB 0.745 19.770 19.000 0.041 0.000 1.279 92 A HN 0.052 nan 8.150 nan 0.000 0.415 93 P HA 0.307 nan 4.420 nan 0.000 0.268 93 P C -0.572 176.465 177.300 -0.438 0.000 1.205 93 P CA -0.050 62.555 63.100 -0.825 0.000 0.771 93 P CB 0.640 31.869 31.700 -0.786 0.000 0.858 94 L N 4.161 125.113 121.223 -0.452 0.000 2.283 94 L HA 0.136 4.476 4.340 -0.001 0.000 0.287 94 L C 1.698 178.390 176.870 -0.297 0.000 1.073 94 L CA 0.235 54.892 54.840 -0.305 0.000 0.822 94 L CB 0.088 41.975 42.059 -0.287 0.000 1.186 94 L HN 0.344 nan 8.230 nan 0.000 0.436 95 K N 4.715 124.978 120.400 -0.228 0.000 2.305 95 K HA 0.067 4.387 4.320 -0.001 0.000 0.199 95 K C 0.031 176.536 176.600 -0.159 0.000 1.047 95 K CA 0.281 56.458 56.287 -0.184 0.000 0.976 95 K CB 0.273 32.692 32.500 -0.135 0.000 0.765 95 K HN 0.664 nan 8.250 nan 0.000 0.474 96 R N -0.753 119.642 120.500 -0.174 0.000 2.739 96 R HA 0.510 4.850 4.340 -0.001 0.000 0.271 96 R C -0.382 175.790 176.300 -0.213 0.000 1.010 96 R CA -0.480 55.525 56.100 -0.159 0.000 0.897 96 R CB 1.366 31.594 30.300 -0.119 0.000 1.236 96 R HN 0.111 nan 8.270 nan 0.000 0.466 97 G N -0.082 108.605 108.800 -0.189 0.000 2.741 97 G HA2 0.178 4.137 3.960 -0.001 0.000 0.222 97 G HA3 0.178 4.137 3.960 -0.001 0.000 0.222 97 G C 0.647 175.340 174.900 -0.346 0.000 1.364 97 G CA 0.329 45.285 45.100 -0.241 0.000 0.866 97 G HN 2.014 nan 8.290 nan 0.000 0.555 98 G N -3.169 105.340 108.800 -0.485 0.000 2.148 98 G HA2 0.024 3.984 3.960 -0.001 0.000 0.254 98 G HA3 0.024 3.984 3.960 -0.001 0.000 0.254 98 G C 1.596 176.496 174.900 -0.001 0.000 0.981 98 G CA 1.937 46.655 45.100 -0.636 0.000 0.670 98 G HN 2.501 nan 8.290 nan 0.000 0.528 99 V N -3.356 116.558 119.914 0.001 0.000 3.644 99 V HA 0.354 4.474 4.120 -0.001 0.000 0.267 99 V C 1.916 178.069 176.094 0.098 0.000 1.277 99 V CA 1.293 63.631 62.300 0.064 0.000 1.096 99 V CB -0.644 31.210 31.823 0.053 0.000 0.828 99 V HN 0.396 nan 8.190 nan 0.000 0.446 100 Y N 3.001 123.302 120.300 0.002 0.000 2.207 100 Y HA -0.039 4.511 4.550 -0.001 0.000 0.287 100 Y C -0.111 175.788 175.900 -0.003 0.000 1.156 100 Y CA 2.332 60.454 58.100 0.037 0.000 1.182 100 Y CB -1.227 37.280 38.460 0.078 0.000 0.979 100 Y HN 0.364 nan 8.280 nan 0.000 0.521 101 P HA -0.083 nan 4.420 nan 0.000 0.229 101 P C -0.488 176.777 177.300 -0.058 0.000 1.160 101 P CA 0.838 63.823 63.100 -0.192 0.000 0.777 101 P CB -0.027 31.350 31.700 -0.538 0.000 0.814 102 E N 0.502 120.665 120.200 -0.061 0.000 2.414 102 E HA 0.123 4.473 4.350 -0.001 0.000 0.263 102 E C 0.489 177.127 176.600 0.062 0.000 1.000 102 E CA -0.084 56.281 56.400 -0.059 0.000 0.914 102 E CB 0.256 29.948 29.700 -0.012 0.000 0.948 102 E HN 0.174 nan 8.360 nan 0.000 0.444 103 S N 2.271 118.057 115.700 0.143 0.000 2.584 103 S HA -0.072 4.397 4.470 -0.001 0.000 0.270 103 S C 0.843 175.580 174.600 0.227 0.000 1.346 103 S CA -0.532 57.784 58.200 0.193 0.000 1.018 103 S CB 0.464 63.801 63.200 0.229 0.000 0.899 103 S HN 0.660 nan 8.310 nan 0.000 0.542 104 Y N 1.472 121.841 120.300 0.115 0.000 2.165 104 Y HA -0.237 4.312 4.550 -0.001 0.000 0.286 104 Y C 2.719 178.727 175.900 0.180 0.000 1.155 104 Y CA 2.330 60.495 58.100 0.108 0.000 1.164 104 Y CB -0.487 37.996 38.460 0.039 0.000 0.978 104 Y HN 0.909 nan 8.280 nan 0.000 0.513 105 Q N -0.701 119.217 119.800 0.197 0.000 2.096 105 Q HA -0.268 4.072 4.340 -0.001 0.000 0.204 105 Q C 2.232 178.304 176.000 0.119 0.000 0.982 105 Q CA 2.103 58.011 55.803 0.173 0.000 0.850 105 Q CB -0.567 28.316 28.738 0.241 0.000 0.901 105 Q HN 0.623 nan 8.270 nan 0.000 0.422 106 F N 0.443 120.419 119.950 0.043 0.000 2.102 106 F HA -0.134 4.393 4.527 -0.001 0.000 0.298 106 F C 2.038 177.818 175.800 -0.034 0.000 1.105 106 F CA 1.547 59.562 58.000 0.026 0.000 1.239 106 F CB -0.464 38.564 39.000 0.046 0.000 0.991 106 F HN 0.157 nan 8.300 nan 0.000 0.474 107 A N -0.505 122.364 122.820 0.081 0.000 1.902 107 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 107 A C 2.096 179.613 177.584 -0.111 0.000 1.181 107 A CA 1.677 53.699 52.037 -0.025 0.000 0.623 107 A CB -1.663 17.349 19.000 0.020 0.000 0.818 107 A HN 0.633 nan 8.150 nan 0.000 0.443 108 Y N 0.515 120.572 120.300 -0.406 0.000 2.181 108 Y HA -0.186 4.363 4.550 -0.001 0.000 0.288 108 Y C 2.450 178.298 175.900 -0.088 0.000 1.146 108 Y CA 1.958 59.858 58.100 -0.332 0.000 1.164 108 Y CB -0.547 37.570 38.460 -0.572 0.000 0.982 108 Y HN 0.337 nan 8.280 nan 0.000 0.515 109 R N -0.219 120.122 120.500 -0.266 0.000 2.096 109 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 109 R C 2.102 178.230 176.300 -0.285 0.000 1.127 109 R CA 1.710 57.623 56.100 -0.312 0.000 0.968 109 R CB -0.048 30.115 30.300 -0.229 0.000 0.861 109 R HN 0.327 nan 8.270 nan 0.000 0.440 110 Q N -0.562 119.045 119.800 -0.321 0.000 2.084 110 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 110 Q C 1.621 177.554 176.000 -0.111 0.000 0.978 110 Q CA 1.615 57.264 55.803 -0.258 0.000 0.844 110 Q CB -0.631 27.937 28.738 -0.284 0.000 0.898 110 Q HN 0.524 nan 8.270 nan 0.000 0.426 111 W N 1.916 123.088 121.300 -0.213 0.000 2.358 111 W HA -0.184 4.476 4.660 -0.000 0.000 0.303 111 W C 2.073 178.486 176.519 -0.177 0.000 1.208 111 W CA 1.597 58.857 57.345 -0.142 0.000 1.274 111 W CB 0.011 29.436 29.460 -0.058 0.000 1.138 111 W HN 0.209 nan 8.180 nan 0.000 0.515 112 Q N -0.012 119.776 119.800 -0.021 0.000 2.135 112 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 112 Q C 2.008 177.850 176.000 -0.263 0.000 0.981 112 Q CA 2.073 57.768 55.803 -0.181 0.000 0.856 112 Q CB -0.376 28.210 28.738 -0.254 0.000 0.902 112 Q HN 0.477 nan 8.270 nan 0.000 0.425 113 E N 0.226 120.292 120.200 -0.224 0.000 2.150 113 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 113 E C 2.012 178.483 176.600 -0.215 0.000 0.985 113 E CA 0.548 56.834 56.400 -0.189 0.000 0.814 113 E CB 0.048 29.655 29.700 -0.154 0.000 0.752 113 E HN 0.240 nan 8.360 nan 0.000 0.466 114 R N 0.631 120.964 120.500 -0.279 0.000 2.092 114 R HA -0.138 4.202 4.340 -0.001 0.000 0.231 114 R C 2.451 178.524 176.300 -0.379 0.000 1.119 114 R CA 1.156 57.074 56.100 -0.304 0.000 0.970 114 R CB -0.153 29.948 30.300 -0.331 0.000 0.864 114 R HN 0.209 nan 8.270 nan 0.000 0.440 115 Q N 0.534 120.002 119.800 -0.553 0.000 2.046 115 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 115 Q C 2.011 177.841 176.000 -0.284 0.000 0.975 115 Q CA 1.685 57.169 55.803 -0.532 0.000 0.836 115 Q CB -0.074 28.222 28.738 -0.736 0.000 0.896 115 Q HN 0.354 nan 8.270 nan 0.000 0.428 116 A N 0.557 123.239 122.820 -0.229 0.000 1.972 116 A HA -0.074 4.246 4.320 -0.001 0.000 0.219 116 A C 2.179 179.690 177.584 -0.121 0.000 1.169 116 A CA 1.575 53.526 52.037 -0.142 0.000 0.635 116 A CB -0.707 18.223 19.000 -0.116 0.000 0.810 116 A HN 0.556 nan 8.150 nan 0.000 0.446 117 A N -1.830 120.907 122.820 -0.138 0.000 1.872 117 A HA 0.391 4.710 4.320 -0.001 0.000 0.214 117 A C 1.901 179.425 177.584 -0.099 0.000 1.187 117 A CA 2.148 54.121 52.037 -0.106 0.000 0.614 117 A CB -0.567 18.369 19.000 -0.107 0.000 0.826 117 A HN 1.164 nan 8.150 nan 0.000 0.442 118 G N -2.227 106.497 108.800 -0.127 0.000 4.103 118 G HA2 0.284 4.244 3.960 -0.001 0.000 0.123 118 G HA3 0.284 4.244 3.960 -0.001 0.000 0.123 118 G C -0.502 174.320 174.900 -0.130 0.000 1.189 118 G CA -0.043 44.993 45.100 -0.106 0.000 1.111 118 G HN 0.313 nan 8.290 nan 0.000 0.399 119 Q N 0.961 120.676 119.800 -0.141 0.000 2.394 119 Q HA 0.688 5.027 4.340 -0.001 0.000 0.261 119 Q C -0.742 175.138 176.000 -0.198 0.000 1.023 119 Q CA -0.533 55.188 55.803 -0.137 0.000 0.720 119 Q CB 2.273 30.963 28.738 -0.079 0.000 1.241 119 Q HN 0.572 nan 8.270 nan 0.000 0.483 120 A N 3.708 126.340 122.820 -0.313 0.000 2.301 120 A HA 0.691 5.011 4.320 -0.001 0.000 0.312 120 A C -2.204 175.325 177.584 -0.091 0.000 1.182 120 A CA -1.450 50.300 52.037 -0.478 0.000 0.826 120 A CB 0.189 18.383 19.000 -1.344 0.000 1.134 120 A HN 0.412 nan 8.150 nan 0.000 0.501 121 P HA 0.320 nan 4.420 nan 0.000 0.271 121 P C -0.846 176.687 177.300 0.389 0.000 1.216 121 P CA 0.029 63.260 63.100 0.218 0.000 0.771 121 P CB 0.996 32.806 31.700 0.184 0.000 0.864 122 V N 3.532 123.590 119.914 0.239 0.000 2.531 122 V HA 0.157 4.276 4.120 -0.001 0.000 0.301 122 V C 0.288 176.450 176.094 0.113 0.000 1.034 122 V CA -0.722 61.701 62.300 0.204 0.000 0.865 122 V CB 2.049 33.986 31.823 0.191 0.000 0.995 122 V HN 0.773 nan 8.190 nan 0.000 0.424 123 c N 6.427 125.075 118.600 0.079 0.000 2.464 123 c HA 0.407 4.976 4.570 -0.001 0.000 0.370 123 c C 1.437 175.551 174.090 0.040 0.000 1.267 123 c CA -0.263 56.096 56.329 0.050 0.000 1.781 123 c CB -0.745 41.784 42.510 0.032 0.000 2.431 123 c HN 0.977 nan 8.230 nan 0.000 0.556 124 R N 3.660 124.182 120.500 0.037 0.000 2.543 124 R HA 0.202 4.541 4.340 -0.001 0.000 0.323 124 R C 1.184 177.497 176.300 0.022 0.000 1.002 124 R CA -0.152 55.966 56.100 0.030 0.000 1.106 124 R CB 0.564 30.884 30.300 0.033 0.000 1.280 124 R HN 0.722 nan 8.270 nan 0.000 0.549 125 R N 0.113 120.626 120.500 0.020 0.000 1.972 125 R HA 0.266 4.605 4.340 -0.001 0.000 0.125 125 R C 0.315 176.623 176.300 0.012 0.000 1.931 125 R CA 0.619 56.729 56.100 0.016 0.000 1.656 125 R CB 0.155 30.465 30.300 0.017 0.000 1.368 125 R HN 0.065 nan 8.270 nan 0.000 0.479 126 T N -2.355 112.206 114.554 0.012 0.000 2.864 126 T HA 0.267 4.617 4.350 -0.001 0.000 0.299 126 T C 0.964 175.670 174.700 0.011 0.000 1.166 126 T CA -0.873 61.232 62.100 0.009 0.000 1.007 126 T CB 1.733 70.606 68.868 0.008 0.000 1.219 126 T HN -0.065 nan 8.240 nan 0.000 0.506 127 V N 0.970 120.889 119.914 0.008 0.000 2.287 127 V HA -0.163 3.956 4.120 -0.001 0.000 0.248 127 V C 2.540 178.643 176.094 0.015 0.000 1.053 127 V CA 2.688 64.995 62.300 0.010 0.000 1.027 127 V CB -0.971 30.856 31.823 0.006 0.000 0.646 127 V HN 1.122 nan 8.190 nan 0.000 0.447 128 D N -0.369 120.039 120.400 0.013 0.000 2.104 128 D HA -0.210 4.430 4.640 -0.001 0.000 0.194 128 D C 2.197 178.506 176.300 0.016 0.000 0.994 128 D CA 1.501 55.510 54.000 0.015 0.000 0.830 128 D CB -0.084 40.723 40.800 0.012 0.000 0.959 128 D HN 0.380 nan 8.370 nan 0.000 0.452 129 E N -0.452 119.757 120.200 0.015 0.000 2.072 129 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 129 E C 2.456 179.067 176.600 0.019 0.000 0.985 129 E CA 0.668 57.078 56.400 0.016 0.000 0.801 129 E CB -0.454 29.255 29.700 0.014 0.000 0.750 129 E HN 0.440 nan 8.360 nan 0.000 0.452 130 c N 0.594 119.207 118.600 0.021 0.000 2.435 130 c HA -0.027 4.543 4.570 -0.001 0.000 0.279 130 c C 2.786 176.893 174.090 0.028 0.000 1.321 130 c CA 0.218 56.563 56.329 0.026 0.000 1.752 130 c CB -1.041 41.487 42.510 0.029 0.000 1.959 130 c HN 0.347 nan 8.230 nan 0.000 0.500 131 L N 0.251 121.490 121.223 0.026 0.000 2.109 131 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 131 L C 2.855 179.739 176.870 0.023 0.000 1.086 131 L CA 1.299 56.155 54.840 0.027 0.000 0.760 131 L CB -0.654 41.421 42.059 0.028 0.000 0.910 131 L HN 0.325 nan 8.230 nan 0.000 0.437 132 R N 0.433 120.945 120.500 0.020 0.000 2.093 132 R HA 0.037 4.376 4.340 -0.001 0.000 0.224 132 R C 0.486 176.795 176.300 0.015 0.000 1.101 132 R CA 1.052 57.162 56.100 0.016 0.000 0.979 132 R CB 0.176 30.485 30.300 0.014 0.000 0.877 132 R HN 0.251 nan 8.270 nan 0.000 0.441 133 A N 1.746 124.576 122.820 0.017 0.000 2.943 133 A HA 0.418 4.738 4.320 -0.001 0.000 0.327 133 A C -2.592 175.005 177.584 0.021 0.000 1.141 133 A CA -1.479 50.568 52.037 0.016 0.000 0.773 133 A CB 0.839 19.847 19.000 0.014 0.000 1.143 133 A HN 0.084 nan 8.150 nan 0.000 0.463 134 P HA 0.323 nan 4.420 nan 0.000 0.270 134 P C -0.651 176.667 177.300 0.030 0.000 1.223 134 P CA 0.226 63.345 63.100 0.030 0.000 0.785 134 P CB 0.905 32.623 31.700 0.031 0.000 0.923 135 D N 0.000 120.423 120.400 0.039 0.000 6.856 135 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 135 D CA 0.000 54.022 54.000 0.037 0.000 0.868 135 D CB 0.000 40.823 40.800 0.038 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683