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 1zgl_1_D DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEFD 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.280 176.600 -0.533 0.000 1.382 4 E CA 0.000 56.240 56.400 -0.267 0.000 0.976 4 E CB 0.000 29.605 29.700 -0.159 0.000 0.812 5 H N -0.426 118.633 119.070 -0.018 0.000 3.085 5 H HA 0.486 5.042 4.556 0.000 0.000 0.356 5 H C -1.369 173.948 175.328 -0.018 0.000 1.178 5 H CA -0.365 55.667 56.048 -0.025 0.000 1.214 5 H CB 2.126 31.957 29.762 0.115 0.000 1.881 5 H HN -0.077 nan 8.280 nan 0.000 0.538 6 V N 4.133 124.085 119.914 0.064 0.000 2.623 6 V HA 0.276 4.396 4.120 0.000 0.000 0.304 6 V C -0.438 175.687 176.094 0.052 0.000 1.054 6 V CA -0.652 61.664 62.300 0.026 0.000 0.882 6 V CB 2.428 34.223 31.823 -0.047 0.000 1.002 6 V HN 0.498 nan 8.190 nan 0.000 0.424 7 I N 5.819 126.413 120.570 0.040 0.000 2.355 7 I HA 0.506 4.677 4.170 0.000 0.000 0.288 7 I C -0.339 175.649 176.117 -0.215 0.000 0.999 7 I CA -0.238 61.046 61.300 -0.027 0.000 1.163 7 I CB 1.585 39.577 38.000 -0.014 0.000 1.316 7 I HN 0.464 nan 8.210 nan 0.000 0.454 8 I N 5.622 126.012 120.570 -0.299 0.000 2.406 8 I HA 0.249 4.419 4.170 0.000 0.000 0.290 8 I C 0.104 175.862 176.117 -0.599 0.000 0.999 8 I CA -0.652 60.431 61.300 -0.360 0.000 1.124 8 I CB 2.234 40.119 38.000 -0.192 0.000 1.289 8 I HN 0.520 nan 8.210 nan 0.000 0.441 9 Q N 6.136 125.561 119.800 -0.624 0.000 2.377 9 Q HA 0.589 4.929 4.340 0.000 0.000 0.249 9 Q C -1.020 174.739 176.000 -0.402 0.000 1.005 9 Q CA -0.559 54.869 55.803 -0.625 0.000 0.912 9 Q CB 1.164 29.669 28.738 -0.389 0.000 1.223 9 Q HN 0.744 nan 8.270 nan 0.000 0.459 10 A N 4.848 127.436 122.820 -0.388 0.000 2.303 10 A HA 0.560 4.880 4.320 0.000 0.000 0.320 10 A C -0.965 176.425 177.584 -0.324 0.000 1.192 10 A CA -0.594 51.304 52.037 -0.231 0.000 0.821 10 A CB 0.816 19.770 19.000 -0.076 0.000 1.188 10 A HN 0.847 nan 8.150 nan 0.000 0.492 11 E N 1.476 121.556 120.200 -0.200 0.000 2.356 11 E HA 0.753 5.103 4.350 0.000 0.000 0.275 11 E C -1.521 175.089 176.600 0.017 0.000 0.904 11 E CA -0.647 55.637 56.400 -0.192 0.000 0.757 11 E CB 1.863 31.501 29.700 -0.104 0.000 1.232 11 E HN 0.800 nan 8.360 nan 0.000 0.442 12 F N 0.031 120.037 119.950 0.095 0.000 2.645 12 F HA 0.695 5.222 4.527 0.000 0.000 0.310 12 F C -2.136 173.756 175.800 0.154 0.000 1.102 12 F CA -1.568 56.493 58.000 0.102 0.000 0.952 12 F CB 1.099 40.133 39.000 0.058 0.000 1.326 12 F HN 0.556 nan 8.300 nan 0.000 0.456 13 Y N 2.104 122.642 120.300 0.395 0.000 2.477 13 Y HA 0.749 5.299 4.550 0.000 0.000 0.347 13 Y C -2.081 173.906 175.900 0.145 0.000 0.981 13 Y CA -1.344 56.912 58.100 0.259 0.000 1.033 13 Y CB 1.980 40.528 38.460 0.146 0.000 1.245 13 Y HN 0.937 nan 8.280 nan 0.000 0.455 14 L N 6.197 127.030 121.223 -0.650 0.000 2.381 14 L HA 0.577 4.917 4.340 0.000 0.000 0.274 14 L C -1.775 174.782 176.870 -0.523 0.000 0.988 14 L CA -0.434 54.133 54.840 -0.455 0.000 0.824 14 L CB 1.523 43.364 42.059 -0.363 0.000 1.263 14 L HN 0.684 nan 8.230 nan 0.000 0.410 15 N N 5.059 123.617 118.700 -0.238 0.000 2.370 15 N HA 0.604 5.344 4.740 0.000 0.000 0.303 15 N C -2.125 173.334 175.510 -0.084 0.000 1.103 15 N CA -1.144 51.836 53.050 -0.117 0.000 0.848 15 N CB 1.949 40.450 38.487 0.024 0.000 1.235 15 N HN 0.496 nan 8.380 nan 0.000 0.496 16 P HA 0.245 nan 4.420 nan 0.000 0.266 16 P C -0.530 176.745 177.300 -0.041 0.000 1.381 16 P CA 0.108 63.185 63.100 -0.038 0.000 0.940 16 P CB 0.518 32.203 31.700 -0.025 0.000 1.435 17 D N 0.774 121.137 120.400 -0.061 0.000 2.218 17 D HA -0.128 4.512 4.640 0.000 0.000 0.204 17 D C 0.944 177.213 176.300 -0.052 0.000 0.976 17 D CA 0.832 54.815 54.000 -0.028 0.000 0.853 17 D CB -0.123 40.676 40.800 -0.001 0.000 0.939 17 D HN 0.098 nan 8.370 nan 0.000 0.481 18 Q N -1.464 118.247 119.800 -0.148 0.000 2.466 18 Q HA -0.143 4.197 4.340 0.000 0.000 0.248 18 Q C -0.601 175.327 176.000 -0.120 0.000 0.791 18 Q CA 0.487 56.224 55.803 -0.110 0.000 1.225 18 Q CB -2.216 26.561 28.738 0.065 0.000 1.418 18 Q HN 0.262 nan 8.270 nan 0.000 0.662 19 S N -0.239 115.337 115.700 -0.207 0.000 2.562 19 S HA 0.696 5.166 4.470 0.000 0.000 0.275 19 S C 0.475 175.080 174.600 0.009 0.000 1.281 19 S CA 0.150 58.316 58.200 -0.057 0.000 1.045 19 S CB 1.777 64.943 63.200 -0.057 0.000 0.962 19 S HN 0.435 nan 8.310 nan 0.000 0.503 20 G N 0.907 109.831 108.800 0.206 0.000 2.660 20 G HA2 0.629 4.589 3.960 0.000 0.000 0.294 20 G HA3 0.629 4.589 3.960 0.000 0.000 0.294 20 G C -1.762 173.139 174.900 0.002 0.000 1.369 20 G CA -0.535 44.733 45.100 0.280 0.000 0.912 20 G HN 0.584 nan 8.290 nan 0.000 0.479 21 E N -0.230 119.684 120.200 -0.476 0.000 2.366 21 E HA 0.575 4.925 4.350 0.000 0.000 0.278 21 E C -2.183 174.216 176.600 -0.334 0.000 0.923 21 E CA -0.809 55.265 56.400 -0.543 0.000 0.761 21 E CB 2.668 31.754 29.700 -1.023 0.000 1.231 21 E HN 0.298 nan 8.360 nan 0.000 0.443 22 F N 5.460 125.291 119.950 -0.197 0.000 2.659 22 F HA 0.448 4.975 4.527 0.000 0.000 0.342 22 F C -1.404 174.356 175.800 -0.067 0.000 1.168 22 F CA -0.531 57.417 58.000 -0.087 0.000 1.003 22 F CB 0.915 39.935 39.000 0.034 0.000 1.267 22 F HN 0.508 nan 8.300 nan 0.000 0.463 23 M N 4.119 123.587 119.600 -0.220 0.000 2.667 23 M HA 0.687 5.167 4.480 0.000 0.000 0.286 23 M C -2.266 173.858 176.300 -0.294 0.000 1.270 23 M CA -0.848 54.329 55.300 -0.205 0.000 0.826 23 M CB 1.608 34.172 32.600 -0.060 0.000 1.743 23 M HN 0.239 nan 8.290 nan 0.000 0.460 24 F N 1.096 120.611 119.950 -0.726 0.000 2.467 24 F HA 0.550 5.077 4.527 0.000 0.000 0.336 24 F C -0.755 174.893 175.800 -0.253 0.000 1.123 24 F CA -0.893 56.783 58.000 -0.539 0.000 0.964 24 F CB 1.290 39.862 39.000 -0.714 0.000 1.136 24 F HN 0.738 nan 8.300 nan 0.000 0.447 25 D N 4.825 125.133 120.400 -0.153 0.000 2.425 25 D HA 0.140 4.780 4.640 0.000 0.000 0.240 25 D C -1.522 174.810 176.300 0.053 0.000 1.080 25 D CA -0.272 53.716 54.000 -0.019 0.000 0.836 25 D CB 0.992 41.769 40.800 -0.038 0.000 1.125 25 D HN 0.303 nan 8.370 nan 0.000 0.525 26 F N 4.403 124.340 119.950 -0.022 0.000 2.361 26 F HA 0.223 4.750 4.527 0.000 0.000 0.364 26 F C 0.053 175.871 175.800 0.029 0.000 1.120 26 F CA -0.839 57.159 58.000 -0.002 0.000 1.102 26 F CB 0.347 39.352 39.000 0.007 0.000 1.183 26 F HN 0.267 nan 8.300 nan 0.000 0.476 27 D N 5.248 125.360 120.400 -0.479 0.000 2.740 27 D HA -0.197 4.443 4.640 0.000 0.000 0.231 27 D C 1.248 177.428 176.300 -0.201 0.000 1.194 27 D CA 1.591 55.325 54.000 -0.443 0.000 0.673 27 D CB -0.909 39.444 40.800 -0.746 0.000 0.995 27 D HN 1.173 nan 8.370 nan 0.000 0.411 28 G N -0.183 108.567 108.800 -0.083 0.000 2.454 28 G HA2 -0.293 3.667 3.960 0.000 0.000 0.225 28 G HA3 -0.293 3.667 3.960 0.000 0.000 0.225 28 G C 0.118 175.057 174.900 0.065 0.000 1.138 28 G CA 0.386 45.489 45.100 0.005 0.000 0.667 28 G HN 0.493 nan 8.290 nan 0.000 0.512 29 D N 1.326 121.769 120.400 0.071 0.000 2.348 29 D HA 0.446 5.086 4.640 0.000 0.000 0.249 29 D C 0.213 176.605 176.300 0.153 0.000 1.110 29 D CA -0.017 54.055 54.000 0.120 0.000 0.967 29 D CB 1.213 42.105 40.800 0.154 0.000 1.139 29 D HN 0.531 nan 8.370 nan 0.000 0.466 30 E N 1.844 122.145 120.200 0.167 0.000 2.073 30 E HA 0.135 4.485 4.350 0.000 0.000 0.269 30 E C 0.717 177.445 176.600 0.214 0.000 0.917 30 E CA -0.424 56.075 56.400 0.164 0.000 0.757 30 E CB 0.595 30.396 29.700 0.169 0.000 1.111 30 E HN 0.387 nan 8.360 nan 0.000 0.410 31 I N 4.306 124.988 120.570 0.187 0.000 2.076 31 I HA -0.144 4.026 4.170 0.000 0.000 0.237 31 I C 0.817 177.184 176.117 0.416 0.000 1.059 31 I CA 1.478 62.940 61.300 0.271 0.000 1.317 31 I CB -0.280 37.919 38.000 0.332 0.000 1.037 31 I HN 0.510 nan 8.210 nan 0.000 0.398 32 F N -0.571 119.425 119.950 0.078 0.000 2.741 32 F HA 0.551 5.078 4.527 0.000 0.000 0.313 32 F C -0.591 175.183 175.800 -0.043 0.000 1.153 32 F CA -1.255 56.659 58.000 -0.144 0.000 0.931 32 F CB 0.908 39.497 39.000 -0.685 0.000 1.335 32 F HN 0.035 nan 8.300 nan 0.000 0.460 33 H N -0.816 118.286 119.070 0.053 0.000 2.985 33 H HA 0.808 5.364 4.556 0.000 0.000 0.360 33 H C -1.990 173.456 175.328 0.198 0.000 1.221 33 H CA -1.256 54.824 56.048 0.054 0.000 1.121 33 H CB 1.624 31.419 29.762 0.054 0.000 1.854 33 H HN 0.677 nan 8.280 nan 0.000 0.551 34 V N 1.665 121.831 119.914 0.420 0.000 2.427 34 V HA 0.039 4.159 4.120 0.000 0.000 0.286 34 V C 0.367 176.643 176.094 0.303 0.000 1.034 34 V CA -0.615 61.858 62.300 0.287 0.000 0.893 34 V CB 1.297 33.241 31.823 0.201 0.000 0.982 34 V HN 0.777 nan 8.190 nan 0.000 0.452 35 D N 5.180 125.703 120.400 0.206 0.000 2.344 35 D HA 0.088 4.728 4.640 0.000 0.000 0.253 35 D C 0.987 177.352 176.300 0.107 0.000 1.255 35 D CA -0.303 53.803 54.000 0.176 0.000 0.894 35 D CB 1.226 42.099 40.800 0.123 0.000 1.067 35 D HN 0.344 nan 8.370 nan 0.000 0.492 36 M N 3.084 122.748 119.600 0.108 0.000 2.374 36 M HA -0.075 4.405 4.480 0.000 0.000 0.264 36 M C 1.678 178.014 176.300 0.061 0.000 1.067 36 M CA 0.542 55.890 55.300 0.080 0.000 1.103 36 M CB -1.054 31.602 32.600 0.094 0.000 1.402 36 M HN 0.500 nan 8.290 nan 0.000 0.444 37 A N 0.731 123.590 122.820 0.065 0.000 1.832 37 A HA -0.075 4.245 4.320 0.000 0.000 0.214 37 A C 2.224 179.830 177.584 0.037 0.000 1.242 37 A CA 1.031 53.100 52.037 0.052 0.000 0.603 37 A CB -0.466 18.570 19.000 0.059 0.000 0.902 37 A HN 0.356 nan 8.150 nan 0.000 0.455 38 K N -0.849 119.574 120.400 0.038 0.000 2.280 38 K HA 0.031 4.351 4.320 0.000 0.000 0.202 38 K C 0.778 177.381 176.600 0.005 0.000 1.047 38 K CA 1.194 57.494 56.287 0.022 0.000 0.942 38 K CB -0.346 32.170 32.500 0.026 0.000 0.739 38 K HN 0.565 nan 8.250 nan 0.000 0.457 39 K N -0.398 120.006 120.400 0.007 0.000 3.125 39 K HA -0.206 4.114 4.320 0.000 0.000 0.268 39 K C -0.275 176.297 176.600 -0.047 0.000 1.078 39 K CA 1.723 57.998 56.287 -0.020 0.000 0.775 39 K CB -2.884 29.598 32.500 -0.030 0.000 1.253 39 K HN 0.638 nan 8.250 nan 0.000 0.486 40 E N -0.563 119.619 120.200 -0.030 0.000 2.393 40 E HA 0.854 5.204 4.350 0.000 0.000 0.265 40 E C 0.062 176.625 176.600 -0.063 0.000 0.941 40 E CA 0.072 56.440 56.400 -0.053 0.000 0.801 40 E CB 1.217 30.901 29.700 -0.026 0.000 1.313 40 E HN 0.867 nan 8.360 nan 0.000 0.435 41 T N 0.705 115.189 114.554 -0.118 0.000 2.799 41 T HA 0.531 4.881 4.350 0.000 0.000 0.286 41 T C -0.400 174.114 174.700 -0.310 0.000 0.973 41 T CA -0.370 61.595 62.100 -0.226 0.000 1.035 41 T CB 0.897 69.512 68.868 -0.422 0.000 0.932 41 T HN 0.457 nan 8.240 nan 0.000 0.469 42 V N 3.707 123.400 119.914 -0.369 0.000 2.357 42 V HA 0.377 4.497 4.120 0.000 0.000 0.284 42 V C -0.822 175.045 176.094 -0.377 0.000 1.018 42 V CA -1.145 60.938 62.300 -0.360 0.000 0.841 42 V CB 0.764 32.302 31.823 -0.475 0.000 0.991 42 V HN 0.850 nan 8.190 nan 0.000 0.437 43 W N 3.828 125.146 121.300 0.030 0.000 2.351 43 W HA 0.577 5.237 4.660 0.000 0.000 0.311 43 W C 1.362 177.968 176.519 0.145 0.000 1.168 43 W CA -0.697 56.746 57.345 0.163 0.000 1.200 43 W CB 0.773 30.332 29.460 0.166 0.000 1.221 43 W HN 0.468 nan 8.180 nan 0.000 0.519 44 R N 2.038 122.812 120.500 0.457 0.000 2.119 44 R HA -0.074 4.266 4.340 0.000 0.000 0.246 44 R C -0.058 176.347 176.300 0.176 0.000 1.146 44 R CA 1.587 57.879 56.100 0.319 0.000 0.962 44 R CB -0.488 30.040 30.300 0.381 0.000 0.863 44 R HN 0.556 nan 8.270 nan 0.000 0.442 45 L N -0.554 120.719 121.223 0.082 0.000 2.343 45 L HA 0.364 4.704 4.340 0.000 0.000 0.278 45 L C 1.496 178.168 176.870 -0.330 0.000 0.996 45 L CA -0.081 54.570 54.840 -0.316 0.000 0.831 45 L CB 1.695 43.251 42.059 -0.839 0.000 1.232 45 L HN 0.249 nan 8.230 nan 0.000 0.413 46 E N 2.480 122.564 120.200 -0.195 0.000 2.132 46 E HA -0.366 3.984 4.350 0.000 0.000 0.218 46 E C 1.975 178.366 176.600 -0.349 0.000 1.058 46 E CA 2.778 59.071 56.400 -0.179 0.000 0.882 46 E CB -1.013 28.592 29.700 -0.157 0.000 0.774 46 E HN 0.858 nan 8.360 nan 0.000 0.467 47 E N -0.225 119.695 120.200 -0.466 0.000 2.136 47 E HA -0.222 4.128 4.350 0.000 0.000 0.208 47 E C 1.866 177.950 176.600 -0.860 0.000 1.035 47 E CA 1.865 57.893 56.400 -0.621 0.000 0.838 47 E CB -1.238 28.164 29.700 -0.497 0.000 0.748 47 E HN 0.762 nan 8.360 nan 0.000 0.459 48 F N 0.782 120.393 119.950 -0.565 0.000 2.287 48 F HA 0.097 4.624 4.527 0.000 0.000 0.301 48 F C 2.690 177.667 175.800 -1.372 0.000 1.069 48 F CA 0.693 58.276 58.000 -0.695 0.000 1.372 48 F CB -1.044 37.805 39.000 -0.252 0.000 1.056 48 F HN 0.314 nan 8.300 nan 0.000 0.523 49 G N -1.084 106.953 108.800 -1.272 0.000 2.848 49 G HA2 -0.110 3.850 3.960 0.000 0.000 0.208 49 G HA3 -0.110 3.850 3.960 0.000 0.000 0.208 49 G C 1.808 176.260 174.900 -0.746 0.000 1.152 49 G CA 0.003 44.227 45.100 -1.459 0.000 0.789 49 G HN 0.057 nan 8.290 nan 0.000 0.531 50 R N -0.444 119.586 120.500 -0.783 0.000 2.334 50 R HA 0.303 4.644 4.340 0.000 0.000 0.216 50 R C 0.932 177.056 176.300 -0.294 0.000 0.905 50 R CA -0.024 55.733 56.100 -0.571 0.000 1.064 50 R CB -0.146 29.755 30.300 -0.664 0.000 1.046 50 R HN 0.565 nan 8.270 nan 0.000 0.508 51 F N -1.540 118.255 119.950 -0.259 0.000 2.740 51 F HA 0.429 4.957 4.527 0.000 0.000 0.304 51 F C 0.870 176.550 175.800 -0.199 0.000 1.098 51 F CA -0.392 57.496 58.000 -0.186 0.000 1.258 51 F CB 0.668 39.584 39.000 -0.140 0.000 1.061 51 F HN -0.136 nan 8.300 nan 0.000 0.598 52 A N -0.250 122.467 122.820 -0.172 0.000 2.568 52 A HA 0.809 5.129 4.320 0.000 0.000 0.291 52 A C -0.993 176.527 177.584 -0.107 0.000 1.159 52 A CA -0.537 51.430 52.037 -0.118 0.000 0.679 52 A CB 1.462 20.438 19.000 -0.040 0.000 1.285 52 A HN -0.069 nan 8.150 nan 0.000 0.428 53 S N -0.959 114.846 115.700 0.174 0.000 2.547 53 S HA 0.698 5.168 4.470 0.000 0.000 0.270 53 S C -1.857 172.870 174.600 0.213 0.000 1.150 53 S CA -0.346 58.052 58.200 0.330 0.000 0.850 53 S CB 1.469 64.745 63.200 0.126 0.000 1.118 53 S HN 1.334 nan 8.310 nan 0.000 0.461 54 F N 2.518 122.369 119.950 -0.165 0.000 2.536 54 F HA 0.451 4.978 4.527 0.000 0.000 0.322 54 F C 1.218 176.868 175.800 -0.250 0.000 1.144 54 F CA -1.159 56.630 58.000 -0.351 0.000 0.924 54 F CB 1.003 39.506 39.000 -0.828 0.000 1.181 54 F HN 0.711 nan 8.300 nan 0.000 0.438 55 E N 4.276 124.021 120.200 -0.758 0.000 2.233 55 E HA -0.354 3.996 4.350 0.000 0.000 0.210 55 E C 1.762 177.866 176.600 -0.826 0.000 1.046 55 E CA 2.109 58.081 56.400 -0.713 0.000 0.844 55 E CB -0.328 29.042 29.700 -0.550 0.000 0.741 55 E HN 0.919 nan 8.360 nan 0.000 0.465 56 A N -0.000 121.953 122.820 -1.444 0.000 1.738 56 A HA -0.529 3.791 4.320 0.000 0.000 0.336 56 A C 1.685 178.967 177.584 -0.504 0.000 1.830 56 A CA 2.853 54.429 52.037 -0.767 0.000 1.071 56 A CB -1.834 16.934 19.000 -0.387 0.000 1.468 56 A HN 0.331 nan 8.150 nan 0.000 0.710 57 Q N -0.993 118.603 119.800 -0.340 0.000 2.160 57 Q HA -0.261 4.079 4.340 0.000 0.000 0.219 57 Q C 2.030 177.904 176.000 -0.209 0.000 1.051 57 Q CA 4.296 59.966 55.803 -0.222 0.000 0.929 57 Q CB -1.070 27.556 28.738 -0.187 0.000 1.059 57 Q HN 1.431 nan 8.270 nan 0.000 0.428 58 G N -1.266 107.382 108.800 -0.255 0.000 2.509 58 G HA2 -0.060 3.900 3.960 0.000 0.000 0.218 58 G HA3 -0.060 3.900 3.960 0.000 0.000 0.218 58 G C 1.310 176.115 174.900 -0.159 0.000 1.124 58 G CA 0.856 45.852 45.100 -0.174 0.000 0.776 58 G HN 0.542 nan 8.290 nan 0.000 0.547 59 A N 0.959 123.615 122.820 -0.273 0.000 1.902 59 A HA 0.062 4.382 4.320 0.000 0.000 0.217 59 A C 2.356 179.849 177.584 -0.152 0.000 1.181 59 A CA 1.080 52.904 52.037 -0.355 0.000 0.623 59 A CB -0.393 18.237 19.000 -0.618 0.000 0.818 59 A HN 0.348 nan 8.150 nan 0.000 0.443 60 L N -0.721 120.433 121.223 -0.116 0.000 2.129 60 L HA -0.286 4.054 4.340 0.000 0.000 0.212 60 L C 3.029 179.889 176.870 -0.017 0.000 1.087 60 L CA 1.153 55.968 54.840 -0.042 0.000 0.757 60 L CB -0.694 41.339 42.059 -0.044 0.000 0.896 60 L HN 0.482 nan 8.230 nan 0.000 0.434 61 A N 0.279 123.084 122.820 -0.026 0.000 1.972 61 A HA -0.226 4.094 4.320 0.000 0.000 0.219 61 A C 1.970 179.569 177.584 0.026 0.000 1.169 61 A CA 2.071 54.105 52.037 -0.005 0.000 0.635 61 A CB -0.643 18.354 19.000 -0.005 0.000 0.810 61 A HN 0.460 nan 8.150 nan 0.000 0.446 62 N N 0.211 118.949 118.700 0.063 0.000 2.043 62 N HA -0.134 4.606 4.740 0.000 0.000 0.193 62 N C 1.534 177.111 175.510 0.113 0.000 1.037 62 N CA 1.816 54.948 53.050 0.137 0.000 0.851 62 N CB -0.272 38.395 38.487 0.299 0.000 1.027 62 N HN 0.395 nan 8.380 nan 0.000 0.422 63 I N 0.961 121.597 120.570 0.111 0.000 2.264 63 I HA -0.240 3.930 4.170 0.000 0.000 0.248 63 I C 2.259 178.343 176.117 -0.055 0.000 1.111 63 I CA 1.007 62.353 61.300 0.077 0.000 1.382 63 I CB -1.477 36.586 38.000 0.105 0.000 1.060 63 I HN 0.140 nan 8.210 nan 0.000 0.418 64 A N 0.835 123.624 122.820 -0.050 0.000 1.883 64 A HA -0.154 4.166 4.320 0.000 0.000 0.217 64 A C 2.475 180.001 177.584 -0.096 0.000 1.186 64 A CA 1.905 53.886 52.037 -0.095 0.000 0.624 64 A CB -0.964 18.008 19.000 -0.047 0.000 0.822 64 A HN 0.272 nan 8.150 nan 0.000 0.444 65 V N 0.576 120.467 119.914 -0.038 0.000 2.759 65 V HA -0.178 3.942 4.120 0.000 0.000 0.256 65 V C 1.846 177.923 176.094 -0.029 0.000 1.080 65 V CA 1.997 64.284 62.300 -0.021 0.000 1.101 65 V CB -0.747 31.087 31.823 0.018 0.000 0.698 65 V HN 0.495 nan 8.190 nan 0.000 0.477 66 D N 0.778 121.156 120.400 -0.037 0.000 2.137 66 D HA -0.069 4.571 4.640 0.000 0.000 0.202 66 D C 2.417 178.650 176.300 -0.111 0.000 0.970 66 D CA 1.707 55.702 54.000 -0.008 0.000 0.837 66 D CB -0.254 40.599 40.800 0.088 0.000 0.981 66 D HN 0.497 nan 8.370 nan 0.000 0.475 67 K N 1.347 121.508 120.400 -0.399 0.000 2.044 67 K HA -0.024 4.296 4.320 0.000 0.000 0.210 67 K C 2.195 178.687 176.600 -0.179 0.000 1.049 67 K CA 1.831 57.762 56.287 -0.593 0.000 0.927 67 K CB -1.240 30.792 32.500 -0.779 0.000 0.713 67 K HN 0.231 nan 8.250 nan 0.000 0.443 68 A N 0.841 123.587 122.820 -0.122 0.000 2.067 68 A HA -0.095 4.225 4.320 0.000 0.000 0.219 68 A C 2.183 179.756 177.584 -0.017 0.000 1.158 68 A CA 1.817 53.825 52.037 -0.049 0.000 0.661 68 A CB -0.417 18.560 19.000 -0.039 0.000 0.801 68 A HN 0.624 nan 8.150 nan 0.000 0.452 69 N N -0.458 118.236 118.700 -0.011 0.000 2.197 69 N HA -0.058 4.682 4.740 0.000 0.000 0.184 69 N C 1.544 177.073 175.510 0.031 0.000 1.030 69 N CA 1.002 54.059 53.050 0.013 0.000 0.851 69 N CB -0.377 38.125 38.487 0.024 0.000 1.003 69 N HN 0.269 nan 8.380 nan 0.000 0.430 70 L N 2.047 123.308 121.223 0.063 0.000 2.034 70 L HA -0.224 4.116 4.340 0.000 0.000 0.217 70 L C 2.008 178.921 176.870 0.072 0.000 1.077 70 L CA 1.877 56.779 54.840 0.103 0.000 0.769 70 L CB -0.961 41.230 42.059 0.221 0.000 0.890 70 L HN 0.342 nan 8.230 nan 0.000 0.435 71 E N -0.528 119.710 120.200 0.063 0.000 2.007 71 E HA -0.242 4.108 4.350 0.000 0.000 0.194 71 E C 2.307 178.921 176.600 0.024 0.000 0.999 71 E CA 1.942 58.374 56.400 0.053 0.000 0.811 71 E CB -0.260 29.467 29.700 0.046 0.000 0.762 71 E HN 0.612 nan 8.360 nan 0.000 0.450 72 I N 0.693 121.269 120.570 0.011 0.000 2.194 72 I HA -0.330 3.840 4.170 0.000 0.000 0.246 72 I C 2.625 178.725 176.117 -0.029 0.000 1.093 72 I CA 0.869 62.164 61.300 -0.007 0.000 1.355 72 I CB -0.339 37.658 38.000 -0.006 0.000 1.046 72 I HN 0.320 nan 8.210 nan 0.000 0.413 73 M N 0.206 119.796 119.600 -0.017 0.000 2.065 73 M HA -0.185 4.295 4.480 0.000 0.000 0.259 73 M C 2.487 178.748 176.300 -0.066 0.000 1.071 73 M CA 2.080 57.361 55.300 -0.032 0.000 1.109 73 M CB -1.703 30.892 32.600 -0.008 0.000 1.313 73 M HN 0.232 nan 8.290 nan 0.000 0.408 74 T N 0.666 115.196 114.554 -0.041 0.000 2.594 74 T HA -0.278 4.072 4.350 0.000 0.000 0.266 74 T C 1.888 176.442 174.700 -0.242 0.000 1.070 74 T CA 2.310 64.370 62.100 -0.067 0.000 1.166 74 T CB -0.391 68.490 68.868 0.020 0.000 0.862 74 T HN 0.371 nan 8.240 nan 0.000 0.436 75 K N 0.569 120.820 120.400 -0.248 0.000 2.097 75 K HA -0.092 4.228 4.320 0.000 0.000 0.206 75 K C 2.570 178.916 176.600 -0.424 0.000 1.049 75 K CA 1.131 57.118 56.287 -0.501 0.000 0.933 75 K CB -0.134 32.261 32.500 -0.176 0.000 0.717 75 K HN 0.181 nan 8.250 nan 0.000 0.442 76 R N 0.566 120.935 120.500 -0.219 0.000 2.120 76 R HA -0.101 4.239 4.340 0.000 0.000 0.234 76 R C 2.116 178.321 176.300 -0.159 0.000 1.123 76 R CA 1.879 57.888 56.100 -0.152 0.000 0.975 76 R CB -0.170 30.078 30.300 -0.088 0.000 0.866 76 R HN 0.298 nan 8.270 nan 0.000 0.446 77 S N -0.371 115.223 115.700 -0.177 0.000 2.522 77 S HA -0.008 4.462 4.470 0.000 0.000 0.227 77 S C 0.319 174.826 174.600 -0.154 0.000 0.986 77 S CA 0.624 58.745 58.200 -0.132 0.000 0.929 77 S CB 0.080 63.222 63.200 -0.097 0.000 0.769 77 S HN 0.487 nan 8.310 nan 0.000 0.529 78 N N 0.117 118.635 118.700 -0.302 0.000 2.995 78 N HA -0.173 4.567 4.740 0.000 0.000 0.247 78 N C -0.647 174.761 175.510 -0.171 0.000 1.129 78 N CA 0.801 53.684 53.050 -0.278 0.000 0.721 78 N CB -2.290 36.162 38.487 -0.059 0.000 1.079 78 N HN 0.504 nan 8.380 nan 0.000 0.553 79 Y N -3.789 116.508 120.300 -0.004 0.000 4.899 79 Y HA -0.326 4.224 4.550 0.000 0.000 0.241 79 Y C 1.155 177.049 175.900 -0.011 0.000 0.976 79 Y CA 1.302 59.398 58.100 -0.007 0.000 1.952 79 Y CB -2.470 35.984 38.460 -0.010 0.000 1.496 79 Y HN 0.422 nan 8.280 nan 0.000 0.545 80 T N 3.194 117.773 114.554 0.041 0.000 2.751 80 T HA 0.322 4.673 4.350 0.000 0.000 0.279 80 T C -0.780 173.932 174.700 0.020 0.000 0.941 80 T CA -0.941 61.178 62.100 0.032 0.000 1.192 80 T CB 0.643 69.517 68.868 0.010 0.000 0.883 80 T HN 0.312 nan 8.240 nan 0.000 0.534 81 P HA 0.276 nan 4.420 nan 0.000 0.274 81 P C -0.007 177.295 177.300 0.004 0.000 1.260 81 P CA -0.906 62.198 63.100 0.007 0.000 0.793 81 P CB 0.614 32.309 31.700 -0.008 0.000 1.048 82 I N 0.642 121.214 120.570 0.003 0.000 2.519 82 I HA 0.070 4.240 4.170 0.000 0.000 0.287 82 I C 0.056 176.188 176.117 0.025 0.000 1.047 82 I CA 0.113 61.425 61.300 0.020 0.000 1.381 82 I CB 0.714 38.734 38.000 0.034 0.000 1.417 82 I HN 0.302 nan 8.210 nan 0.000 0.540 83 T N 7.473 122.051 114.554 0.040 0.000 2.747 83 T HA 0.223 4.573 4.350 0.000 0.000 0.301 83 T C 0.271 175.024 174.700 0.089 0.000 0.952 83 T CA -0.615 61.514 62.100 0.048 0.000 0.983 83 T CB -0.303 68.590 68.868 0.041 0.000 0.930 83 T HN 0.447 nan 8.240 nan 0.000 0.494 84 N N 2.446 121.208 118.700 0.104 0.000 2.353 84 N HA 0.030 4.770 4.740 0.000 0.000 0.248 84 N C -0.506 175.127 175.510 0.204 0.000 1.240 84 N CA 0.123 53.283 53.050 0.184 0.000 0.862 84 N CB 0.671 39.241 38.487 0.138 0.000 1.086 84 N HN 0.280 nan 8.380 nan 0.000 0.453 85 V N 4.357 124.454 119.914 0.306 0.000 2.340 85 V HA 0.213 4.333 4.120 0.000 0.000 0.277 85 V C -1.990 174.274 176.094 0.282 0.000 1.017 85 V CA -1.619 60.817 62.300 0.227 0.000 0.820 85 V CB 1.559 33.475 31.823 0.155 0.000 1.028 85 V HN 0.586 nan 8.190 nan 0.000 0.436 86 P HA 0.057 nan 4.420 nan 0.000 0.263 86 P C -2.406 174.926 177.300 0.053 0.000 1.168 86 P CA -0.389 62.828 63.100 0.195 0.000 0.759 86 P CB 0.128 31.901 31.700 0.122 0.000 0.782 87 P HA 0.181 nan 4.420 nan 0.000 0.274 87 P C -0.395 176.852 177.300 -0.088 0.000 1.260 87 P CA 0.071 63.072 63.100 -0.164 0.000 0.793 87 P CB 1.003 32.374 31.700 -0.547 0.000 1.048 88 E N -0.398 119.759 120.200 -0.071 0.000 2.224 88 E HA 0.421 4.771 4.350 0.000 0.000 0.265 88 E C -1.061 175.485 176.600 -0.089 0.000 0.878 88 E CA -0.866 55.501 56.400 -0.056 0.000 0.759 88 E CB 1.943 31.630 29.700 -0.021 0.000 1.164 88 E HN 0.124 nan 8.360 nan 0.000 0.414 89 V N 2.046 121.904 119.914 -0.094 0.000 2.769 89 V HA 0.639 4.759 4.120 0.000 0.000 0.312 89 V C -0.194 175.865 176.094 -0.059 0.000 1.058 89 V CA -0.577 61.656 62.300 -0.112 0.000 0.952 89 V CB 2.056 33.788 31.823 -0.152 0.000 1.019 89 V HN 0.880 nan 8.190 nan 0.000 0.445 90 T N -0.061 114.464 114.554 -0.048 0.000 3.097 90 T HA 0.678 5.028 4.350 0.000 0.000 0.332 90 T C -1.173 173.550 174.700 0.039 0.000 1.269 90 T CA -0.639 61.470 62.100 0.014 0.000 1.076 90 T CB 1.344 70.231 68.868 0.031 0.000 1.209 90 T HN 0.353 nan 8.240 nan 0.000 0.474 91 V N 3.915 123.891 119.914 0.103 0.000 2.581 91 V HA 0.899 5.019 4.120 0.000 0.000 0.303 91 V C -0.128 176.085 176.094 0.198 0.000 1.041 91 V CA -0.904 61.481 62.300 0.142 0.000 0.907 91 V CB 1.276 33.207 31.823 0.179 0.000 0.994 91 V HN 1.104 nan 8.190 nan 0.000 0.442 92 L N 1.546 122.857 121.223 0.147 0.000 2.622 92 L HA 0.852 5.192 4.340 0.000 0.000 0.258 92 L C -0.435 176.484 176.870 0.082 0.000 0.996 92 L CA -0.696 54.245 54.840 0.169 0.000 0.858 92 L CB 2.399 44.569 42.059 0.185 0.000 1.449 92 L HN 0.640 nan 8.230 nan 0.000 0.411 93 T N -2.069 112.552 114.554 0.111 0.000 2.922 93 T HA 0.230 4.580 4.350 0.000 0.000 0.285 93 T C 0.626 175.375 174.700 0.082 0.000 1.005 93 T CA -0.073 62.063 62.100 0.060 0.000 1.061 93 T CB 1.686 70.626 68.868 0.120 0.000 1.007 93 T HN 0.818 nan 8.240 nan 0.000 0.502 94 N N 1.530 120.250 118.700 0.033 0.000 2.043 94 N HA -0.122 4.618 4.740 0.000 0.000 0.193 94 N C 0.525 176.053 175.510 0.029 0.000 1.037 94 N CA 1.706 54.768 53.050 0.021 0.000 0.851 94 N CB 0.001 38.462 38.487 -0.042 0.000 1.027 94 N HN 0.880 nan 8.380 nan 0.000 0.422 95 S N -2.081 113.631 115.700 0.021 0.000 2.697 95 S HA 0.634 5.104 4.470 0.000 0.000 0.289 95 S C -2.934 171.712 174.600 0.076 0.000 1.149 95 S CA -1.556 56.666 58.200 0.037 0.000 0.850 95 S CB 1.466 64.668 63.200 0.003 0.000 1.151 95 S HN -0.080 nan 8.310 nan 0.000 0.491 96 P HA 0.121 nan 4.420 nan 0.000 0.263 96 P C -0.703 176.688 177.300 0.152 0.000 1.175 96 P CA -0.137 63.042 63.100 0.133 0.000 0.761 96 P CB 0.166 31.928 31.700 0.102 0.000 0.794 97 V N 1.746 121.818 119.914 0.263 0.000 2.637 97 V HA 0.413 4.533 4.120 0.000 0.000 0.296 97 V C 0.967 177.188 176.094 0.212 0.000 1.046 97 V CA 0.473 62.954 62.300 0.302 0.000 1.066 97 V CB 0.112 32.292 31.823 0.596 0.000 0.968 97 V HN 0.663 nan 8.190 nan 0.000 0.483 98 E N 3.545 123.785 120.200 0.068 0.000 2.502 98 E HA 0.632 4.982 4.350 0.000 0.000 0.261 98 E C -0.333 176.223 176.600 -0.073 0.000 0.974 98 E CA -0.131 56.282 56.400 0.023 0.000 0.795 98 E CB 1.115 30.827 29.700 0.020 0.000 1.385 98 E HN 1.689 nan 8.360 nan 0.000 0.400 99 L N 0.588 121.705 121.223 -0.177 0.000 2.742 99 L HA 0.469 4.809 4.340 0.000 0.000 0.297 99 L C 1.796 178.615 176.870 -0.086 0.000 1.238 99 L CA 1.781 56.499 54.840 -0.203 0.000 0.895 99 L CB -1.765 40.176 42.059 -0.197 0.000 1.166 99 L HN 2.567 nan 8.230 nan 0.000 0.494 100 R N 0.180 120.641 120.500 -0.065 0.000 3.152 100 R HA 0.428 4.768 4.340 0.000 0.000 0.252 100 R C 0.453 176.722 176.300 -0.051 0.000 0.930 100 R CA 1.900 57.977 56.100 -0.039 0.000 0.642 100 R CB -2.813 27.474 30.300 -0.022 0.000 1.205 100 R HN 3.020 nan 8.270 nan 0.000 0.452 101 E N -0.154 119.999 120.200 -0.079 0.000 2.639 101 E HA 0.558 4.908 4.350 0.000 0.000 0.378 101 E C -2.284 174.221 176.600 -0.157 0.000 1.002 101 E CA -0.770 55.575 56.400 -0.092 0.000 0.747 101 E CB 0.474 30.134 29.700 -0.067 0.000 1.571 101 E HN 0.610 nan 8.360 nan 0.000 0.382 102 P HA -0.134 nan 4.420 nan 0.000 0.266 102 P C -0.308 176.783 177.300 -0.348 0.000 1.126 102 P CA 0.831 63.779 63.100 -0.253 0.000 0.751 102 P CB 0.352 31.950 31.700 -0.170 0.000 0.719 103 N N 1.054 119.412 118.700 -0.571 0.000 3.344 103 N HA 0.559 5.300 4.740 0.000 0.000 0.296 103 N C -1.931 173.197 175.510 -0.636 0.000 1.571 103 N CA -0.397 52.282 53.050 -0.618 0.000 0.844 103 N CB 1.759 39.788 38.487 -0.764 0.000 1.718 103 N HN 0.036 nan 8.380 nan 0.000 0.589 104 V N 1.200 120.847 119.914 -0.445 0.000 2.610 104 V HA 0.485 4.605 4.120 0.000 0.000 0.298 104 V C 0.108 176.166 176.094 -0.060 0.000 1.067 104 V CA -0.813 61.354 62.300 -0.222 0.000 0.894 104 V CB 1.069 32.803 31.823 -0.149 0.000 1.015 104 V HN 0.643 nan 8.190 nan 0.000 0.432 105 L N 6.342 127.557 121.223 -0.015 0.000 2.313 105 L HA 0.749 5.089 4.340 0.000 0.000 0.282 105 L C -0.193 176.714 176.870 0.063 0.000 1.092 105 L CA 0.197 54.977 54.840 -0.101 0.000 0.831 105 L CB 0.192 42.030 42.059 -0.367 0.000 1.159 105 L HN 0.706 nan 8.230 nan 0.000 0.442 106 I N 3.402 124.104 120.570 0.221 0.000 2.377 106 I HA 0.444 4.614 4.170 0.000 0.000 0.293 106 I C -0.055 176.279 176.117 0.362 0.000 0.987 106 I CA -0.491 61.037 61.300 0.379 0.000 1.185 106 I CB 1.518 39.754 38.000 0.393 0.000 1.341 106 I HN 0.777 nan 8.210 nan 0.000 0.455 107 c N 7.310 126.122 118.600 0.354 0.000 2.322 107 c HA 0.803 5.373 4.570 0.000 0.000 0.324 107 c C 0.148 174.222 174.090 -0.025 0.000 1.284 107 c CA -0.261 56.106 56.329 0.062 0.000 1.606 107 c CB -0.078 42.267 42.510 -0.274 0.000 2.251 107 c HN 0.644 nan 8.230 nan 0.000 0.502 108 F N 7.227 127.124 119.950 -0.089 0.000 2.427 108 F HA 0.748 5.276 4.527 0.000 0.000 0.348 108 F C -0.345 175.311 175.800 -0.241 0.000 1.125 108 F CA -1.165 56.688 58.000 -0.245 0.000 0.989 108 F CB 0.473 39.374 39.000 -0.164 0.000 1.165 108 F HN 0.600 nan 8.300 nan 0.000 0.442 109 I N 2.675 123.075 120.570 -0.284 0.000 2.412 109 I HA 0.698 4.868 4.170 0.000 0.000 0.296 109 I C -0.592 175.500 176.117 -0.041 0.000 0.987 109 I CA -1.030 60.149 61.300 -0.202 0.000 1.180 109 I CB 0.903 38.715 38.000 -0.313 0.000 1.340 109 I HN 0.678 nan 8.210 nan 0.000 0.455 110 D N 0.834 121.273 120.400 0.064 0.000 2.665 110 D HA 0.599 5.240 4.640 0.000 0.000 0.287 110 D C -0.000 176.420 176.300 0.201 0.000 1.266 110 D CA -0.232 53.870 54.000 0.171 0.000 0.830 110 D CB 1.608 42.411 40.800 0.006 0.000 1.356 110 D HN 1.163 nan 8.370 nan 0.000 0.437 111 K N -1.120 119.335 120.400 0.092 0.000 3.096 111 K HA 0.062 4.382 4.320 0.000 0.000 0.266 111 K C -0.216 176.452 176.600 0.113 0.000 1.043 111 K CA 1.608 57.915 56.287 0.034 0.000 0.758 111 K CB -2.959 29.553 32.500 0.020 0.000 1.260 111 K HN 1.828 nan 8.250 nan 0.000 0.481 112 F N -2.746 117.171 119.950 -0.055 0.000 2.679 112 F HA 0.937 5.464 4.527 0.000 0.000 0.341 112 F C 0.189 176.038 175.800 0.081 0.000 1.095 112 F CA -0.795 57.169 58.000 -0.059 0.000 1.004 112 F CB 1.602 40.435 39.000 -0.279 0.000 1.388 112 F HN 0.454 nan 8.300 nan 0.000 0.505 113 T N 1.479 116.238 114.554 0.341 0.000 3.230 113 T HA 0.335 4.685 4.350 0.000 0.000 0.390 113 T C -3.288 171.728 174.700 0.525 0.000 1.761 113 T CA -0.879 61.427 62.100 0.344 0.000 1.129 113 T CB 1.484 70.445 68.868 0.156 0.000 1.583 113 T HN 0.703 nan 8.240 nan 0.000 0.480 114 P HA 0.349 nan 4.420 nan 0.000 0.274 114 P C -2.664 174.711 177.300 0.125 0.000 1.246 114 P CA -1.431 61.814 63.100 0.241 0.000 0.795 114 P CB -0.140 31.666 31.700 0.177 0.000 1.006 115 P HA 0.069 nan 4.420 nan 0.000 0.244 115 P C -0.789 176.024 177.300 -0.811 0.000 1.723 115 P CA 0.288 62.768 63.100 -1.033 0.000 1.110 115 P CB -0.384 29.917 31.700 -2.332 0.000 1.972 116 V N 3.002 122.848 119.914 -0.114 0.000 2.671 116 V HA 0.357 4.477 4.120 0.000 0.000 0.292 116 V C -0.383 175.666 176.094 -0.074 0.000 1.115 116 V CA -0.739 61.480 62.300 -0.134 0.000 0.918 116 V CB 2.374 34.018 31.823 -0.299 0.000 1.036 116 V HN 0.209 nan 8.190 nan 0.000 0.445 117 V N 3.160 123.089 119.914 0.024 0.000 3.000 117 V HA 0.805 4.925 4.120 0.000 0.000 0.300 117 V C -0.418 175.603 176.094 -0.123 0.000 1.251 117 V CA 0.415 62.642 62.300 -0.122 0.000 0.972 117 V CB 2.518 34.211 31.823 -0.217 0.000 1.065 117 V HN 1.058 nan 8.190 nan 0.000 0.431 118 N N 4.199 122.779 118.700 -0.200 0.000 2.444 118 N HA 0.705 5.445 4.740 0.000 0.000 0.262 118 N C -0.947 174.413 175.510 -0.250 0.000 0.974 118 N CA -0.111 52.836 53.050 -0.171 0.000 0.933 118 N CB 1.758 40.156 38.487 -0.148 0.000 1.137 118 N HN 0.781 nan 8.380 nan 0.000 0.498 119 V N 1.013 120.749 119.914 -0.296 0.000 2.769 119 V HA 0.884 5.004 4.120 0.000 0.000 0.312 119 V C 0.364 176.256 176.094 -0.338 0.000 1.058 119 V CA -0.402 61.596 62.300 -0.504 0.000 0.952 119 V CB 1.838 32.984 31.823 -1.128 0.000 1.019 119 V HN 1.009 nan 8.190 nan 0.000 0.445 120 T N -0.479 113.843 114.554 -0.387 0.000 3.193 120 T HA 0.465 4.815 4.350 0.000 0.000 0.332 120 T C -1.409 173.136 174.700 -0.259 0.000 1.208 120 T CA -0.661 61.324 62.100 -0.191 0.000 1.080 120 T CB 0.653 69.456 68.868 -0.109 0.000 1.180 120 T HN 0.441 nan 8.240 nan 0.000 0.469 121 W N 1.967 123.246 121.300 -0.034 0.000 2.381 121 W HA 0.726 5.387 4.660 0.000 0.000 0.329 121 W C -0.270 176.232 176.519 -0.028 0.000 1.157 121 W CA -1.134 56.206 57.345 -0.008 0.000 1.240 121 W CB 1.044 30.537 29.460 0.055 0.000 1.199 121 W HN 0.547 nan 8.180 nan 0.000 0.579 122 L N 3.347 124.676 121.223 0.177 0.000 2.415 122 L HA 0.550 4.890 4.340 0.000 0.000 0.268 122 L C 0.300 177.085 176.870 -0.141 0.000 0.984 122 L CA -1.071 53.775 54.840 0.011 0.000 0.853 122 L CB 0.894 42.921 42.059 -0.054 0.000 1.215 122 L HN 0.495 nan 8.230 nan 0.000 0.419 123 R N 2.391 122.749 120.500 -0.238 0.000 2.235 123 R HA 0.362 4.702 4.340 0.000 0.000 0.338 123 R C 0.446 176.563 176.300 -0.305 0.000 1.087 123 R CA -0.445 55.329 56.100 -0.543 0.000 0.948 123 R CB -0.342 29.677 30.300 -0.468 0.000 1.099 123 R HN 0.762 nan 8.270 nan 0.000 0.483 124 N N 1.638 120.172 118.700 -0.277 0.000 2.726 124 N HA -0.180 4.560 4.740 0.000 0.000 0.253 124 N C 1.087 176.542 175.510 -0.093 0.000 1.059 124 N CA 1.700 54.669 53.050 -0.135 0.000 0.701 124 N CB -1.367 37.060 38.487 -0.100 0.000 0.899 124 N HN 1.761 nan 8.380 nan 0.000 0.548 125 G N -2.330 106.413 108.800 -0.095 0.000 2.205 125 G HA2 -0.295 3.665 3.960 0.000 0.000 0.269 125 G HA3 -0.295 3.665 3.960 0.000 0.000 0.269 125 G C 0.268 175.136 174.900 -0.053 0.000 0.977 125 G CA 1.897 46.958 45.100 -0.065 0.000 0.652 125 G HN 1.092 nan 8.290 nan 0.000 0.539 126 K N 0.217 120.580 120.400 -0.060 0.000 2.156 126 K HA 0.845 5.165 4.320 0.000 0.000 0.254 126 K C -2.675 173.910 176.600 -0.025 0.000 0.950 126 K CA -1.558 54.706 56.287 -0.038 0.000 0.849 126 K CB 1.080 33.560 32.500 -0.034 0.000 1.100 126 K HN 0.124 nan 8.250 nan 0.000 0.434 127 P HA 0.249 nan 4.420 nan 0.000 0.271 127 P C -0.779 176.546 177.300 0.042 0.000 1.216 127 P CA -0.326 62.789 63.100 0.025 0.000 0.776 127 P CB 0.890 32.603 31.700 0.022 0.000 0.881 128 V N 0.191 120.158 119.914 0.089 0.000 2.612 128 V HA 0.803 4.923 4.120 0.000 0.000 0.301 128 V C -0.706 175.465 176.094 0.128 0.000 1.059 128 V CA -0.656 61.698 62.300 0.090 0.000 0.886 128 V CB 1.582 33.452 31.823 0.078 0.000 1.007 128 V HN 0.613 nan 8.190 nan 0.000 0.426 129 T N 0.047 114.655 114.554 0.091 0.000 3.176 129 T HA 0.704 5.054 4.350 0.000 0.000 0.337 129 T C -0.463 174.271 174.700 0.056 0.000 0.957 129 T CA -0.361 61.795 62.100 0.094 0.000 1.092 129 T CB 1.026 69.959 68.868 0.109 0.000 1.018 129 T HN 0.915 nan 8.240 nan 0.000 0.473 130 T N 1.912 116.486 114.554 0.033 0.000 3.293 130 T HA 0.666 5.016 4.350 0.000 0.000 0.320 130 T C 1.062 175.762 174.700 0.001 0.000 0.995 130 T CA 0.162 62.274 62.100 0.021 0.000 1.041 130 T CB 1.125 70.005 68.868 0.020 0.000 1.058 130 T HN 1.425 nan 8.240 nan 0.000 0.453 131 G N 2.943 111.745 108.800 0.004 0.000 5.045 131 G HA2 -0.273 3.688 3.960 0.000 0.000 0.229 131 G HA3 -0.273 3.688 3.960 0.000 0.000 0.229 131 G C 0.473 175.372 174.900 -0.002 0.000 1.440 131 G CA 0.361 45.454 45.100 -0.010 0.000 0.936 131 G HN 2.197 nan 8.290 nan 0.000 0.690 132 V N 0.399 120.294 119.914 -0.031 0.000 3.096 132 V HA 0.273 4.393 4.120 0.000 0.000 0.249 132 V C 0.308 176.443 176.094 0.068 0.000 1.831 132 V CA 1.437 63.725 62.300 -0.020 0.000 1.680 132 V CB -0.165 31.650 31.823 -0.013 0.000 0.871 132 V HN 2.622 nan 8.190 nan 0.000 0.486 133 S N 3.047 118.819 115.700 0.119 0.000 2.685 133 S HA 0.912 5.382 4.470 0.000 0.000 0.282 133 S C -0.831 173.795 174.600 0.043 0.000 1.159 133 S CA -0.339 57.936 58.200 0.126 0.000 0.833 133 S CB 2.514 65.818 63.200 0.173 0.000 1.151 133 S HN 1.656 nan 8.310 nan 0.000 0.485 134 E N -1.063 119.112 120.200 -0.042 0.000 2.433 134 E HA 0.666 5.016 4.350 0.000 0.000 0.278 134 E C -0.993 175.577 176.600 -0.050 0.000 0.976 134 E CA -1.269 54.958 56.400 -0.288 0.000 0.793 134 E CB 1.308 30.611 29.700 -0.661 0.000 1.311 134 E HN 0.902 nan 8.360 nan 0.000 0.460 135 T N 1.038 115.567 114.554 -0.041 0.000 2.792 135 T HA 0.548 4.898 4.350 0.000 0.000 0.280 135 T C 0.742 175.416 174.700 -0.042 0.000 0.990 135 T CA -0.541 61.611 62.100 0.087 0.000 0.960 135 T CB 0.573 69.588 68.868 0.246 0.000 0.939 135 T HN 0.676 nan 8.240 nan 0.000 0.439 136 V N 0.516 120.394 119.914 -0.060 0.000 4.170 136 V HA 0.345 4.465 4.120 0.000 0.000 0.295 136 V C 0.205 176.194 176.094 -0.175 0.000 1.025 136 V CA -0.293 61.913 62.300 -0.158 0.000 1.092 136 V CB -0.507 31.227 31.823 -0.149 0.000 1.173 136 V HN 0.582 nan 8.190 nan 0.000 0.466 137 F N 0.991 121.016 119.950 0.125 0.000 2.444 137 F HA 0.570 5.097 4.527 0.000 0.000 0.360 137 F C 0.293 176.246 175.800 0.255 0.000 1.106 137 F CA -0.200 57.911 58.000 0.186 0.000 1.170 137 F CB 0.018 39.069 39.000 0.085 0.000 1.113 137 F HN 0.235 nan 8.300 nan 0.000 0.521 138 L N 6.933 128.370 121.223 0.356 0.000 2.264 138 L HA 0.389 4.729 4.340 0.000 0.000 0.289 138 L C -1.908 175.144 176.870 0.304 0.000 1.044 138 L CA -2.024 52.998 54.840 0.305 0.000 0.807 138 L CB 1.035 43.261 42.059 0.280 0.000 1.192 138 L HN 0.373 nan 8.230 nan 0.000 0.425 139 P HA 0.076 nan 4.420 nan 0.000 0.268 139 P C -0.965 176.329 177.300 -0.009 0.000 1.208 139 P CA -0.087 63.089 63.100 0.127 0.000 0.777 139 P CB 0.798 32.567 31.700 0.115 0.000 0.875 140 R N -0.144 120.274 120.500 -0.136 0.000 2.795 140 R HA 0.421 4.762 4.340 0.000 0.000 0.275 140 R C 1.603 177.762 176.300 -0.234 0.000 0.981 140 R CA -0.528 55.472 56.100 -0.167 0.000 0.917 140 R CB 0.926 31.098 30.300 -0.214 0.000 1.202 140 R HN 0.418 nan 8.270 nan 0.000 0.469 141 E N 1.352 121.407 120.200 -0.241 0.000 2.077 141 E HA -0.220 4.130 4.350 0.000 0.000 0.193 141 E C 1.093 177.277 176.600 -0.694 0.000 0.989 141 E CA 2.092 58.279 56.400 -0.355 0.000 0.800 141 E CB -0.749 28.816 29.700 -0.225 0.000 0.746 141 E HN 0.809 nan 8.360 nan 0.000 0.452 142 D N -1.586 118.537 120.400 -0.462 0.000 2.351 142 D HA -0.191 4.449 4.640 0.000 0.000 0.216 142 D C 0.394 176.435 176.300 -0.431 0.000 0.968 142 D CA 1.046 54.796 54.000 -0.417 0.000 0.899 142 D CB -0.242 40.425 40.800 -0.221 0.000 0.907 142 D HN 0.636 nan 8.370 nan 0.000 0.514 143 H N -1.982 116.949 119.070 -0.233 0.000 3.270 143 H HA -0.122 4.434 4.556 0.000 0.000 0.215 143 H C 0.358 175.314 175.328 -0.621 0.000 1.133 143 H CA 0.761 56.609 56.048 -0.333 0.000 1.150 143 H CB -2.052 27.589 29.762 -0.202 0.000 1.166 143 H HN 0.287 nan 8.280 nan 0.000 0.315 144 L N -0.986 119.913 121.223 -0.541 0.000 2.977 144 L HA 0.539 4.880 4.340 0.000 0.000 0.175 144 L C 0.772 176.864 176.870 -1.297 0.000 1.360 144 L CA -0.329 54.071 54.840 -0.734 0.000 1.392 144 L CB 0.253 42.101 42.059 -0.350 0.000 2.342 144 L HN -0.109 nan 8.230 nan 0.000 0.524 145 F N -1.884 117.780 119.950 -0.477 0.000 2.726 145 F HA 0.632 5.159 4.527 0.000 0.000 0.324 145 F C -0.284 175.271 175.800 -0.409 0.000 1.140 145 F CA -0.833 56.889 58.000 -0.463 0.000 0.964 145 F CB 1.630 40.283 39.000 -0.578 0.000 1.399 145 F HN 0.125 nan 8.300 nan 0.000 0.491 146 R N 0.368 120.924 120.500 0.093 0.000 2.799 146 R HA 0.734 5.074 4.340 0.000 0.000 0.270 146 R C -1.713 174.680 176.300 0.156 0.000 1.010 146 R CA -1.306 54.875 56.100 0.135 0.000 0.916 146 R CB 3.032 33.361 30.300 0.048 0.000 1.228 146 R HN 0.589 nan 8.270 nan 0.000 0.469 147 K N 1.267 121.640 120.400 -0.046 0.000 2.589 147 K HA 0.364 4.684 4.320 0.000 0.000 0.265 147 K C -1.903 174.510 176.600 -0.311 0.000 0.935 147 K CA -0.511 55.721 56.287 -0.091 0.000 0.850 147 K CB 1.292 33.749 32.500 -0.072 0.000 1.372 147 K HN 0.293 nan 8.250 nan 0.000 0.420 148 F N 1.730 121.636 119.950 -0.074 0.000 2.495 148 F HA 0.441 4.968 4.527 0.000 0.000 0.327 148 F C -0.114 175.407 175.800 -0.465 0.000 1.103 148 F CA -0.552 57.327 58.000 -0.201 0.000 0.949 148 F CB 1.663 40.574 39.000 -0.148 0.000 1.142 148 F HN 0.441 nan 8.300 nan 0.000 0.457 149 H N 1.139 120.008 119.070 -0.334 0.000 2.538 149 H HA 0.542 5.098 4.556 0.000 0.000 0.353 149 H C -1.473 173.744 175.328 -0.185 0.000 1.109 149 H CA -0.760 55.190 56.048 -0.164 0.000 1.192 149 H CB 1.355 31.188 29.762 0.118 0.000 1.555 149 H HN 0.394 nan 8.280 nan 0.000 0.518 150 Y N 1.442 121.958 120.300 0.361 0.000 2.393 150 Y HA 0.590 5.141 4.550 0.000 0.000 0.341 150 Y C -0.207 175.448 175.900 -0.408 0.000 0.988 150 Y CA -1.069 57.050 58.100 0.031 0.000 1.078 150 Y CB 1.329 39.782 38.460 -0.011 0.000 1.203 150 Y HN 0.542 nan 8.280 nan 0.000 0.453 151 L N 3.755 124.588 121.223 -0.650 0.000 2.492 151 L HA 0.641 4.982 4.340 0.000 0.000 0.258 151 L C -3.009 173.639 176.870 -0.370 0.000 1.028 151 L CA -2.001 52.304 54.840 -0.891 0.000 0.900 151 L CB 1.026 41.889 42.059 -1.994 0.000 1.191 151 L HN 0.404 nan 8.230 nan 0.000 0.459 152 P HA 0.471 nan 4.420 nan 0.000 0.276 152 P C -0.814 176.464 177.300 -0.037 0.000 1.243 152 P CA 0.190 63.205 63.100 -0.142 0.000 0.768 152 P CB 0.858 32.474 31.700 -0.140 0.000 0.856 153 F N 3.151 122.971 119.950 -0.217 0.000 2.914 153 F HA 0.759 5.287 4.527 0.000 0.000 0.379 153 F C -0.893 174.850 175.800 -0.095 0.000 1.324 153 F CA -1.479 56.435 58.000 -0.144 0.000 1.112 153 F CB 0.230 39.101 39.000 -0.215 0.000 1.574 153 F HN 0.055 nan 8.300 nan 0.000 0.483 154 L N 2.147 123.507 121.223 0.228 0.000 2.480 154 L HA 0.551 4.892 4.340 0.000 0.000 0.253 154 L C -2.637 174.374 176.870 0.236 0.000 1.324 154 L CA -2.015 52.864 54.840 0.065 0.000 0.916 154 L CB 0.024 42.126 42.059 0.072 0.000 1.160 154 L HN 0.359 nan 8.230 nan 0.000 0.503 155 P HA -0.206 nan 4.420 nan 0.000 0.261 155 P C 0.685 178.109 177.300 0.206 0.000 1.101 155 P CA 0.906 64.210 63.100 0.340 0.000 0.751 155 P CB 0.177 31.879 31.700 0.003 0.000 0.683 156 S N 2.144 117.981 115.700 0.229 0.000 4.302 156 S HA -0.055 4.415 4.470 0.000 0.000 0.307 156 S C 1.114 175.759 174.600 0.076 0.000 1.782 156 S CA 2.434 60.709 58.200 0.124 0.000 1.555 156 S CB -0.658 62.523 63.200 -0.030 0.000 0.373 156 S HN 1.154 nan 8.310 nan 0.000 0.264 157 T N -0.694 113.918 114.554 0.096 0.000 3.120 157 T HA 0.545 4.895 4.350 0.000 0.000 0.119 157 T C 0.574 175.345 174.700 0.118 0.000 0.788 157 T CA 1.133 63.285 62.100 0.087 0.000 0.667 157 T CB -1.171 67.749 68.868 0.086 0.000 1.426 157 T HN 1.600 nan 8.240 nan 0.000 0.242 158 E N 1.653 121.920 120.200 0.112 0.000 3.029 158 E HA 0.483 4.833 4.350 0.000 0.000 0.196 158 E C -0.673 175.992 176.600 0.109 0.000 0.973 158 E CA -0.102 56.361 56.400 0.105 0.000 1.242 158 E CB -0.082 29.662 29.700 0.073 0.000 1.056 158 E HN 0.619 nan 8.360 nan 0.000 0.469 159 D N -0.461 120.028 120.400 0.149 0.000 2.341 159 D HA 0.512 5.152 4.640 0.000 0.000 0.245 159 D C 0.091 176.514 176.300 0.206 0.000 1.106 159 D CA 0.353 54.436 54.000 0.138 0.000 0.905 159 D CB 1.904 42.827 40.800 0.204 0.000 1.202 159 D HN 0.480 nan 8.370 nan 0.000 0.426 160 V N 2.319 122.293 119.914 0.101 0.000 2.407 160 V HA 0.367 4.488 4.120 0.000 0.000 0.291 160 V C -1.200 174.898 176.094 0.007 0.000 1.018 160 V CA -0.792 61.620 62.300 0.186 0.000 0.842 160 V CB 0.720 32.671 31.823 0.214 0.000 0.996 160 V HN 0.310 nan 8.190 nan 0.000 0.426 161 Y N 2.896 123.251 120.300 0.091 0.000 2.361 161 Y HA 0.729 5.279 4.550 0.000 0.000 0.332 161 Y C 0.020 175.877 175.900 -0.071 0.000 1.101 161 Y CA -0.870 57.257 58.100 0.045 0.000 1.137 161 Y CB 1.866 40.386 38.460 0.100 0.000 1.207 161 Y HN 0.665 nan 8.280 nan 0.000 0.463 162 D N 1.251 121.674 120.400 0.037 0.000 2.787 162 D HA 0.181 4.821 4.640 0.000 0.000 0.246 162 D C -1.362 174.858 176.300 -0.133 0.000 1.150 162 D CA -0.318 53.621 54.000 -0.101 0.000 0.864 162 D CB 2.293 42.980 40.800 -0.190 0.000 1.481 162 D HN 0.554 nan 8.370 nan 0.000 0.509 163 c N 2.889 121.340 118.600 -0.247 0.000 2.246 163 c HA 0.687 5.257 4.570 0.000 0.000 0.329 163 c C 0.532 174.382 174.090 -0.400 0.000 1.221 163 c CA -0.363 55.639 56.329 -0.544 0.000 1.697 163 c CB -1.228 40.901 42.510 -0.635 0.000 2.312 163 c HN 0.683 nan 8.230 nan 0.000 0.509 164 R N 4.866 125.126 120.500 -0.400 0.000 2.198 164 R HA 0.667 5.007 4.340 0.000 0.000 0.339 164 R C -0.963 175.138 176.300 -0.333 0.000 1.020 164 R CA -0.195 55.731 56.100 -0.290 0.000 0.864 164 R CB 0.471 30.644 30.300 -0.211 0.000 1.105 164 R HN 0.801 nan 8.270 nan 0.000 0.463 165 V N 3.220 122.957 119.914 -0.296 0.000 2.417 165 V HA 0.401 4.521 4.120 0.000 0.000 0.291 165 V C -0.229 175.727 176.094 -0.231 0.000 1.024 165 V CA -0.878 61.234 62.300 -0.312 0.000 0.861 165 V CB 1.618 33.231 31.823 -0.351 0.000 0.985 165 V HN 0.932 nan 8.190 nan 0.000 0.436 166 E N 3.083 123.147 120.200 -0.226 0.000 2.183 166 E HA 0.693 5.043 4.350 0.000 0.000 0.271 166 E C -1.200 175.288 176.600 -0.188 0.000 0.919 166 E CA -0.691 55.602 56.400 -0.178 0.000 0.781 166 E CB 2.338 31.936 29.700 -0.170 0.000 1.140 166 E HN 0.776 nan 8.360 nan 0.000 0.402 167 H N 0.826 119.726 119.070 -0.285 0.000 3.037 167 H HA 0.203 4.759 4.556 0.000 0.000 0.355 167 H C -0.762 174.463 175.328 -0.171 0.000 1.263 167 H CA -0.791 55.056 56.048 -0.335 0.000 1.129 167 H CB 0.733 30.339 29.762 -0.260 0.000 1.861 167 H HN 0.565 nan 8.280 nan 0.000 0.546 168 W N 2.417 123.313 121.300 -0.673 0.000 3.077 168 W HA 0.196 4.856 4.660 0.000 0.000 0.245 168 W C 1.115 177.459 176.519 -0.291 0.000 1.316 168 W CA 1.056 58.157 57.345 -0.405 0.000 1.537 168 W CB -0.429 28.813 29.460 -0.364 0.000 1.131 168 W HN 0.770 nan 8.180 nan 0.000 0.695 169 G N -0.476 108.294 108.800 -0.051 0.000 3.192 169 G HA2 0.255 4.215 3.960 0.000 0.000 0.239 169 G HA3 0.255 4.215 3.960 0.000 0.000 0.239 169 G C 0.191 175.170 174.900 0.132 0.000 1.084 169 G CA -0.221 44.972 45.100 0.156 0.000 0.784 169 G HN -0.072 nan 8.290 nan 0.000 0.540 170 L N 0.963 122.244 121.223 0.096 0.000 2.322 170 L HA 0.353 4.693 4.340 0.000 0.000 0.279 170 L C 0.433 177.323 176.870 0.034 0.000 1.036 170 L CA -0.895 53.976 54.840 0.052 0.000 0.807 170 L CB 1.737 43.810 42.059 0.023 0.000 1.226 170 L HN 0.007 nan 8.230 nan 0.000 0.433 171 D N 1.398 121.812 120.400 0.023 0.000 2.103 171 D HA -0.038 4.603 4.640 0.000 0.000 0.199 171 D C 0.795 177.100 176.300 0.009 0.000 0.978 171 D CA 1.294 55.305 54.000 0.017 0.000 0.829 171 D CB 0.416 41.223 40.800 0.013 0.000 0.981 171 D HN 0.695 nan 8.370 nan 0.000 0.464 172 E N 1.177 121.377 120.200 -0.001 0.000 2.378 172 E HA 0.521 4.871 4.350 0.000 0.000 0.265 172 E C -2.799 173.785 176.600 -0.026 0.000 0.932 172 E CA -1.841 54.553 56.400 -0.011 0.000 0.795 172 E CB 0.370 30.063 29.700 -0.010 0.000 1.296 172 E HN -0.176 nan 8.360 nan 0.000 0.438 173 P HA 0.243 nan 4.420 nan 0.000 0.268 173 P C -0.752 176.508 177.300 -0.066 0.000 1.204 173 P CA -0.360 62.703 63.100 -0.062 0.000 0.768 173 P CB 0.447 32.109 31.700 -0.065 0.000 0.842 174 L N 4.992 126.161 121.223 -0.090 0.000 2.265 174 L HA 0.342 4.682 4.340 0.000 0.000 0.288 174 L C -0.991 175.813 176.870 -0.109 0.000 1.058 174 L CA 0.010 54.797 54.840 -0.088 0.000 0.809 174 L CB 0.027 42.026 42.059 -0.100 0.000 1.179 174 L HN 0.258 nan 8.230 nan 0.000 0.429 175 L N 5.232 126.409 121.223 -0.076 0.000 2.305 175 L HA 0.499 4.839 4.340 0.000 0.000 0.284 175 L C -0.512 176.334 176.870 -0.039 0.000 1.013 175 L CA -0.766 54.027 54.840 -0.078 0.000 0.819 175 L CB 1.501 43.527 42.059 -0.055 0.000 1.227 175 L HN 0.513 nan 8.230 nan 0.000 0.417 176 K N 2.445 122.809 120.400 -0.061 0.000 2.244 176 K HA 0.438 4.758 4.320 0.000 0.000 0.260 176 K C -0.660 175.980 176.600 0.066 0.000 0.951 176 K CA -0.494 55.800 56.287 0.012 0.000 0.826 176 K CB 0.875 33.362 32.500 -0.023 0.000 1.108 176 K HN 0.333 nan 8.250 nan 0.000 0.433 177 H N 1.227 120.349 119.070 0.086 0.000 2.559 177 H HA 0.481 5.037 4.556 0.000 0.000 0.343 177 H C -1.144 174.356 175.328 0.287 0.000 1.209 177 H CA -0.262 55.876 56.048 0.150 0.000 1.287 177 H CB 1.268 31.081 29.762 0.085 0.000 1.650 177 H HN 0.721 nan 8.280 nan 0.000 0.567 178 W N 0.758 122.265 121.300 0.344 0.000 4.520 178 W HA 0.412 5.072 4.660 0.000 0.000 0.250 178 W C -1.579 175.095 176.519 0.259 0.000 1.336 178 W CA 0.227 57.713 57.345 0.235 0.000 1.372 178 W CB -0.430 29.117 29.460 0.144 0.000 1.115 178 W HN 0.771 nan 8.180 nan 0.000 0.517 179 E N 2.765 122.809 120.200 -0.260 0.000 2.459 179 E HA 0.518 4.868 4.350 0.000 0.000 0.275 179 E C -1.165 174.994 176.600 -0.735 0.000 0.987 179 E CA -0.532 55.754 56.400 -0.189 0.000 0.828 179 E CB 1.048 30.774 29.700 0.045 0.000 1.428 179 E HN 0.654 nan 8.360 nan 0.000 0.457 180 F N 1.475 121.157 119.950 -0.447 0.000 2.804 180 F HA 0.406 4.933 4.527 0.000 0.000 0.303 180 F C 0.969 176.619 175.800 -0.252 0.000 1.154 180 F CA 1.952 59.743 58.000 -0.348 0.000 1.401 180 F CB -0.995 37.965 39.000 -0.068 0.000 1.106 180 F HN 1.195 nan 8.300 nan 0.000 0.568 181 D N 0.000 120.256 120.400 -0.239 0.000 6.856 181 D HA 0.000 4.640 4.640 0.000 0.000 0.175 181 D CA 0.000 53.862 54.000 -0.229 0.000 0.868 181 D CB 0.000 40.614 40.800 -0.310 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683