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 1c1d_1_B DATA FIRST_RESID 1 DATA SEQUENCE SIDSALNWDG EMTVTRFDSM TGAHFVIRLD STQLGPAAGG TRAAQYSQLA DATA SEQUENCE DALTDAGKLA GAMTLKMAVS NLPMGGGKSV IALPAPRHSI DPSTWARILR DATA SEQUENCE IHAENIDKLS GNYWTGPDVN TNSADMDTLN DTTEFVFGRS LERGGAGSSA DATA SEQUENCE FTTAVGVFEA MKATVAHRGL GSLDGLTVLV QGLGAVGGSL ASLAAEAGAQ DATA SEQUENCE LLVADTDTER VAHAVALGHT AVALEDVLST PCDVFAPCAM GGVITTEVAR DATA SEQUENCE TLDCSVVAGA ANNVIADEAA SDILHARGIL YAPDFVANAG GAIHLVGREV DATA SEQUENCE LGWSESVVHE RAVAIGDTLN QVFEISDNDG VTPDEAARTL AGRRAREA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 I N 0.910 121.480 120.570 0.001 0.000 2.208 2 I HA -0.145 4.026 4.170 0.000 0.000 0.245 2 I C 2.358 178.484 176.117 0.015 0.000 1.097 2 I CA 2.070 63.371 61.300 0.000 0.000 1.363 2 I CB -0.431 37.570 38.000 0.001 0.000 1.051 2 I HN 0.876 nan 8.210 nan 0.000 0.413 3 D N 0.226 120.641 120.400 0.025 0.000 2.117 3 D HA -0.155 4.485 4.640 0.000 0.000 0.197 3 D C 2.218 178.560 176.300 0.071 0.000 0.987 3 D CA 1.282 55.308 54.000 0.043 0.000 0.829 3 D CB 0.157 40.981 40.800 0.041 0.000 0.961 3 D HN 0.095 nan 8.370 nan 0.000 0.460 4 S N -0.779 114.956 115.700 0.058 0.000 2.453 4 S HA 0.031 4.502 4.470 0.000 0.000 0.231 4 S C 1.828 176.439 174.600 0.019 0.000 1.005 4 S CA 0.687 58.931 58.200 0.072 0.000 0.949 4 S CB 0.076 63.298 63.200 0.036 0.000 0.774 4 S HN 0.405 nan 8.310 nan 0.000 0.510 5 A N 0.891 123.707 122.820 -0.007 0.000 1.903 5 A HA 0.271 4.591 4.320 0.000 0.000 0.213 5 A C 1.863 179.443 177.584 -0.006 0.000 1.185 5 A CA 0.687 52.693 52.037 -0.052 0.000 0.628 5 A CB -0.197 18.768 19.000 -0.059 0.000 0.830 5 A HN 0.441 nan 8.150 nan 0.000 0.446 6 L N -1.439 119.804 121.223 0.034 0.000 2.500 6 L HA 0.169 4.509 4.340 0.000 0.000 0.219 6 L C 0.350 177.277 176.870 0.095 0.000 1.057 6 L CA 0.168 55.040 54.840 0.053 0.000 0.854 6 L CB -0.160 41.915 42.059 0.026 0.000 1.078 6 L HN 0.199 nan 8.230 nan 0.000 0.480 7 N N -0.044 118.717 118.700 0.102 0.000 2.451 7 N HA 0.022 4.762 4.740 0.000 0.000 0.264 7 N C -0.552 175.050 175.510 0.152 0.000 1.167 7 N CA -0.170 52.939 53.050 0.098 0.000 0.898 7 N CB 0.095 38.615 38.487 0.056 0.000 1.176 7 N HN 0.199 nan 8.380 nan 0.000 0.507 8 W N 2.783 124.073 121.300 -0.017 0.000 2.190 8 W HA 0.073 4.733 4.660 0.001 0.000 0.330 8 W C 0.792 177.301 176.519 -0.016 0.000 1.299 8 W CA -0.472 56.863 57.345 -0.017 0.000 1.215 8 W CB 0.764 30.212 29.460 -0.021 0.000 1.147 8 W HN 0.163 nan 8.180 nan 0.000 0.563 9 D N 2.885 122.964 120.400 -0.534 0.000 2.325 9 D HA 0.147 4.788 4.640 0.000 0.000 0.225 9 D C 0.888 176.653 176.300 -0.891 0.000 1.096 9 D CA -0.147 53.516 54.000 -0.561 0.000 0.844 9 D CB -0.550 40.043 40.800 -0.345 0.000 0.925 9 D HN 0.341 nan 8.370 nan 0.000 0.513 10 G N 0.266 107.924 108.800 -1.903 0.000 2.653 10 G HA2 0.075 4.035 3.960 0.000 0.000 0.265 10 G HA3 0.075 4.035 3.960 0.000 0.000 0.265 10 G C 0.578 175.053 174.900 -0.710 0.000 1.237 10 G CA -0.534 43.569 45.100 -1.660 0.000 0.946 10 G HN 0.092 nan 8.290 nan 0.000 0.522 11 E N -1.163 118.843 120.200 -0.322 0.000 2.150 11 E HA 0.025 4.376 4.350 0.000 0.000 0.193 11 E C 0.828 177.426 176.600 -0.004 0.000 0.985 11 E CA 0.755 57.085 56.400 -0.115 0.000 0.814 11 E CB 0.126 29.800 29.700 -0.043 0.000 0.752 11 E HN 0.400 nan 8.360 nan 0.000 0.466 12 M N -0.300 119.379 119.600 0.132 0.000 2.449 12 M HA 0.172 4.652 4.480 0.000 0.000 0.291 12 M C -1.848 174.606 176.300 0.257 0.000 1.148 12 M CA -0.179 55.214 55.300 0.155 0.000 0.925 12 M CB 2.499 35.144 32.600 0.075 0.000 1.767 12 M HN -0.271 nan 8.290 nan 0.000 0.503 13 T N 3.073 117.735 114.554 0.179 0.000 2.807 13 T HA 0.690 5.040 4.350 0.000 0.000 0.279 13 T C -1.250 173.468 174.700 0.031 0.000 0.993 13 T CA -0.501 61.653 62.100 0.089 0.000 0.970 13 T CB 1.729 70.646 68.868 0.082 0.000 0.950 13 T HN 0.444 nan 8.240 nan 0.000 0.441 14 V N 4.109 124.018 119.914 -0.009 0.000 2.495 14 V HA 0.742 4.862 4.120 0.000 0.000 0.298 14 V C 0.239 176.345 176.094 0.021 0.000 1.031 14 V CA -0.707 61.593 62.300 0.000 0.000 0.871 14 V CB 1.841 33.652 31.823 -0.021 0.000 0.988 14 V HN 1.125 nan 8.190 nan 0.000 0.432 15 T N 2.663 117.246 114.554 0.050 0.000 2.906 15 T HA 0.872 5.222 4.350 0.000 0.000 0.295 15 T C -0.738 174.041 174.700 0.133 0.000 1.075 15 T CA -0.950 61.211 62.100 0.102 0.000 1.005 15 T CB 2.642 71.564 68.868 0.091 0.000 1.136 15 T HN 0.717 nan 8.240 nan 0.000 0.498 16 R N 0.806 121.446 120.500 0.234 0.000 2.634 16 R HA 0.594 4.935 4.340 0.000 0.000 0.263 16 R C -2.226 174.309 176.300 0.393 0.000 1.060 16 R CA -0.929 55.303 56.100 0.218 0.000 0.898 16 R CB 2.004 32.327 30.300 0.038 0.000 1.253 16 R HN 0.773 nan 8.270 nan 0.000 0.461 17 F N 2.498 122.501 119.950 0.089 0.000 2.507 17 F HA 0.386 4.913 4.527 0.000 0.000 0.325 17 F C -1.173 174.624 175.800 -0.005 0.000 1.116 17 F CA -0.632 57.325 58.000 -0.071 0.000 0.930 17 F CB 1.811 40.697 39.000 -0.190 0.000 1.146 17 F HN 0.564 nan 8.300 nan 0.000 0.447 18 D N 3.881 123.882 120.400 -0.664 0.000 2.441 18 D HA 0.185 4.825 4.640 0.000 0.000 0.231 18 D C 0.474 176.169 176.300 -1.009 0.000 1.073 18 D CA -0.120 53.543 54.000 -0.562 0.000 0.850 18 D CB 1.944 42.674 40.800 -0.117 0.000 1.062 18 D HN 0.477 nan 8.370 nan 0.000 0.524 19 S N 3.569 118.710 115.700 -0.932 0.000 2.383 19 S HA -0.208 4.262 4.470 0.000 0.000 0.229 19 S C 1.875 176.303 174.600 -0.285 0.000 1.030 19 S CA 1.303 59.124 58.200 -0.632 0.000 1.002 19 S CB -0.262 62.825 63.200 -0.189 0.000 0.829 19 S HN 0.742 nan 8.310 nan 0.000 0.467 20 M N 1.029 120.502 119.600 -0.211 0.000 2.065 20 M HA -0.148 4.332 4.480 0.000 0.000 0.259 20 M C 2.071 178.319 176.300 -0.087 0.000 1.069 20 M CA 2.355 57.589 55.300 -0.110 0.000 1.110 20 M CB -0.582 31.968 32.600 -0.083 0.000 1.328 20 M HN 0.538 nan 8.290 nan 0.000 0.405 21 T N -3.619 110.873 114.554 -0.103 0.000 3.057 21 T HA 0.342 4.692 4.350 0.000 0.000 0.254 21 T C 1.437 176.108 174.700 -0.048 0.000 1.094 21 T CA 0.636 62.708 62.100 -0.047 0.000 1.088 21 T CB 0.077 68.939 68.868 -0.011 0.000 0.934 21 T HN 0.742 nan 8.240 nan 0.000 0.497 22 G N 1.303 110.027 108.800 -0.125 0.000 2.179 22 G HA2 -0.042 3.918 3.960 0.000 0.000 0.260 22 G HA3 -0.042 3.918 3.960 0.000 0.000 0.260 22 G C 0.255 175.177 174.900 0.035 0.000 0.977 22 G CA -0.052 45.048 45.100 -0.000 0.000 0.641 22 G HN 1.178 nan 8.290 nan 0.000 0.533 23 A N 0.481 123.235 122.820 -0.110 0.000 2.316 23 A HA 0.708 5.028 4.320 0.000 0.000 0.284 23 A C 0.121 177.560 177.584 -0.243 0.000 1.115 23 A CA -0.347 51.581 52.037 -0.182 0.000 0.812 23 A CB 0.459 19.233 19.000 -0.376 0.000 1.064 23 A HN 0.441 nan 8.150 nan 0.000 0.489 24 H N 0.336 119.316 119.070 -0.150 0.000 2.492 24 H HA 0.515 5.072 4.556 0.000 0.000 0.345 24 H C -1.495 173.603 175.328 -0.382 0.000 1.136 24 H CA 0.114 56.154 56.048 -0.014 0.000 1.202 24 H CB 1.406 31.187 29.762 0.032 0.000 1.524 24 H HN 0.542 nan 8.280 nan 0.000 0.506 25 F N 1.211 121.237 119.950 0.128 0.000 2.520 25 F HA 0.400 4.928 4.527 0.000 0.000 0.322 25 F C -0.125 175.681 175.800 0.009 0.000 1.103 25 F CA -0.765 57.250 58.000 0.025 0.000 0.926 25 F CB 1.778 40.791 39.000 0.023 0.000 1.154 25 F HN 0.080 nan 8.300 nan 0.000 0.453 26 V N 4.572 124.540 119.914 0.090 0.000 2.686 26 V HA 0.504 4.624 4.120 0.000 0.000 0.306 26 V C -0.511 175.561 176.094 -0.037 0.000 1.065 26 V CA -0.763 61.533 62.300 -0.006 0.000 0.894 26 V CB 2.227 33.976 31.823 -0.124 0.000 1.004 26 V HN 0.566 nan 8.190 nan 0.000 0.424 27 I N 4.528 125.055 120.570 -0.070 0.000 2.418 27 I HA 0.572 4.742 4.170 0.000 0.000 0.287 27 I C -0.153 175.842 176.117 -0.204 0.000 1.008 27 I CA -0.553 60.635 61.300 -0.186 0.000 1.104 27 I CB 1.905 39.743 38.000 -0.269 0.000 1.264 27 I HN 0.435 nan 8.210 nan 0.000 0.438 28 R N 6.495 126.853 120.500 -0.237 0.000 2.437 28 R HA 0.627 4.967 4.340 0.000 0.000 0.310 28 R C -1.183 175.121 176.300 0.006 0.000 0.955 28 R CA -0.775 55.219 56.100 -0.177 0.000 0.851 28 R CB 1.948 31.928 30.300 -0.534 0.000 1.161 28 R HN 0.537 nan 8.270 nan 0.000 0.446 29 L N 3.424 124.757 121.223 0.184 0.000 2.283 29 L HA 0.196 4.536 4.340 0.000 0.000 0.281 29 L C 0.695 177.768 176.870 0.337 0.000 1.033 29 L CA -0.293 54.666 54.840 0.198 0.000 0.848 29 L CB 1.314 43.442 42.059 0.115 0.000 1.226 29 L HN 0.702 nan 8.230 nan 0.000 0.429 30 D N 1.463 122.075 120.400 0.352 0.000 2.103 30 D HA -0.102 4.538 4.640 0.000 0.000 0.199 30 D C 0.657 176.974 176.300 0.028 0.000 0.978 30 D CA 0.902 55.053 54.000 0.252 0.000 0.829 30 D CB 0.583 41.570 40.800 0.311 0.000 0.981 30 D HN 0.400 nan 8.370 nan 0.000 0.464 31 S N -2.350 113.391 115.700 0.068 0.000 2.533 31 S HA 0.416 4.886 4.470 0.000 0.000 0.271 31 S C -0.312 174.319 174.600 0.051 0.000 1.143 31 S CA -0.313 57.901 58.200 0.022 0.000 0.891 31 S CB 1.499 64.701 63.200 0.003 0.000 1.105 31 S HN 0.172 nan 8.310 nan 0.000 0.468 32 T N 1.224 115.798 114.554 0.032 0.000 3.252 32 T HA 0.212 4.563 4.350 0.000 0.000 0.286 32 T C 1.114 175.826 174.700 0.021 0.000 1.013 32 T CA -0.120 62.005 62.100 0.042 0.000 0.914 32 T CB 0.560 69.454 68.868 0.044 0.000 1.131 32 T HN 0.470 nan 8.240 nan 0.000 0.529 33 Q N 1.755 121.560 119.800 0.008 0.000 2.061 33 Q HA 0.081 4.421 4.340 0.000 0.000 0.204 33 Q C 1.697 177.699 176.000 0.003 0.000 0.984 33 Q CA 1.737 57.539 55.803 -0.001 0.000 0.846 33 Q CB -0.621 28.111 28.738 -0.010 0.000 0.902 33 Q HN 0.673 nan 8.270 nan 0.000 0.421 34 L N -0.754 120.473 121.223 0.007 0.000 2.591 34 L HA 0.330 4.670 4.340 0.000 0.000 0.228 34 L C 0.813 177.685 176.870 0.004 0.000 1.133 34 L CA 0.152 54.994 54.840 0.004 0.000 0.880 34 L CB 0.071 42.132 42.059 0.004 0.000 1.033 34 L HN 0.379 nan 8.230 nan 0.000 0.450 35 G N -1.183 107.626 108.800 0.015 0.000 2.356 35 G HA2 0.066 4.026 3.960 0.000 0.000 0.288 35 G HA3 0.066 4.026 3.960 0.000 0.000 0.288 35 G C -3.128 171.802 174.900 0.049 0.000 1.302 35 G CA -1.042 44.068 45.100 0.017 0.000 0.887 35 G HN -0.335 nan 8.290 nan 0.000 0.521 36 P HA 0.427 nan 4.420 nan 0.000 0.268 36 P C 0.245 177.644 177.300 0.166 0.000 1.208 36 P CA 0.610 63.789 63.100 0.131 0.000 0.777 36 P CB 0.650 32.479 31.700 0.216 0.000 0.875 37 A N 2.012 124.961 122.820 0.214 0.000 2.425 37 A HA 0.542 4.862 4.320 0.000 0.000 0.249 37 A C 0.102 177.890 177.584 0.340 0.000 1.084 37 A CA 0.340 52.538 52.037 0.270 0.000 0.781 37 A CB -0.394 18.793 19.000 0.311 0.000 1.019 37 A HN 0.569 nan 8.150 nan 0.000 0.490 38 A N 1.189 124.196 122.820 0.311 0.000 2.515 38 A HA 0.934 5.254 4.320 0.000 0.000 0.298 38 A C -0.094 177.689 177.584 0.332 0.000 1.059 38 A CA 0.032 52.252 52.037 0.306 0.000 0.698 38 A CB 1.661 20.882 19.000 0.368 0.000 1.289 38 A HN 2.512 nan 8.150 nan 0.000 0.404 39 G N -0.370 108.639 108.800 0.348 0.000 2.377 39 G HA2 0.610 4.570 3.960 0.000 0.000 0.297 39 G HA3 0.610 4.570 3.960 0.000 0.000 0.297 39 G C -0.141 174.970 174.900 0.352 0.000 1.547 39 G CA 0.202 45.506 45.100 0.340 0.000 0.833 39 G HN 1.448 nan 8.290 nan 0.000 0.583 40 G N -0.825 108.146 108.800 0.285 0.000 2.621 40 G HA2 0.519 4.479 3.960 0.000 0.000 0.271 40 G HA3 0.519 4.479 3.960 0.000 0.000 0.271 40 G C -0.162 174.917 174.900 0.299 0.000 1.236 40 G CA 0.020 45.285 45.100 0.275 0.000 0.958 40 G HN 0.755 nan 8.290 nan 0.000 0.512 41 T N 0.262 114.984 114.554 0.280 0.000 2.756 41 T HA 0.413 4.763 4.350 0.000 0.000 0.290 41 T C 0.232 175.046 174.700 0.190 0.000 0.985 41 T CA -0.296 61.956 62.100 0.253 0.000 0.955 41 T CB 0.837 69.888 68.868 0.305 0.000 0.930 41 T HN 0.519 nan 8.240 nan 0.000 0.451 42 R N 2.387 122.977 120.500 0.151 0.000 2.346 42 R HA 0.706 5.046 4.340 0.000 0.000 0.311 42 R C -1.014 175.377 176.300 0.153 0.000 0.983 42 R CA -0.577 55.615 56.100 0.154 0.000 0.880 42 R CB 0.695 31.087 30.300 0.153 0.000 1.100 42 R HN 0.655 nan 8.270 nan 0.000 0.453 43 A N 3.187 126.113 122.820 0.178 0.000 2.319 43 A HA 0.806 5.127 4.320 0.000 0.000 0.310 43 A C -1.222 176.444 177.584 0.135 0.000 1.152 43 A CA -0.244 51.910 52.037 0.195 0.000 0.783 43 A CB 1.501 20.714 19.000 0.355 0.000 1.184 43 A HN 0.935 nan 8.150 nan 0.000 0.474 44 A N 1.932 124.840 122.820 0.146 0.000 2.564 44 A HA 0.717 5.037 4.320 0.000 0.000 0.291 44 A C -1.019 176.539 177.584 -0.045 0.000 1.102 44 A CA -0.528 51.496 52.037 -0.022 0.000 0.660 44 A CB 0.777 19.659 19.000 -0.196 0.000 1.283 44 A HN 0.769 nan 8.150 nan 0.000 0.430 45 Q N -0.104 119.586 119.800 -0.183 0.000 2.243 45 Q HA 0.567 4.907 4.340 0.000 0.000 0.252 45 Q C -1.790 174.023 176.000 -0.311 0.000 0.909 45 Q CA -0.067 55.669 55.803 -0.111 0.000 0.922 45 Q CB 0.994 29.678 28.738 -0.089 0.000 1.215 45 Q HN 0.606 nan 8.270 nan 0.000 0.427 46 Y N -0.034 120.255 120.300 -0.017 0.000 2.485 46 Y HA 0.164 4.714 4.550 0.000 0.000 0.345 46 Y C 1.138 177.023 175.900 -0.026 0.000 0.998 46 Y CA -0.558 57.528 58.100 -0.025 0.000 1.059 46 Y CB 2.111 40.546 38.460 -0.041 0.000 1.234 46 Y HN 0.672 nan 8.280 nan 0.000 0.461 47 S N 0.645 116.400 115.700 0.093 0.000 2.368 47 S HA -0.121 4.350 4.470 0.000 0.000 0.225 47 S C 0.059 174.683 174.600 0.041 0.000 1.030 47 S CA 1.173 59.401 58.200 0.047 0.000 0.999 47 S CB -0.125 63.092 63.200 0.028 0.000 0.844 47 S HN 0.637 nan 8.310 nan 0.000 0.459 48 Q N -0.715 119.114 119.800 0.048 0.000 2.421 48 Q HA 0.370 4.710 4.340 0.000 0.000 0.280 48 Q C 0.143 176.112 176.000 -0.051 0.000 1.085 48 Q CA -0.731 55.065 55.803 -0.012 0.000 0.807 48 Q CB 1.333 30.056 28.738 -0.025 0.000 1.405 48 Q HN -0.023 nan 8.270 nan 0.000 0.419 49 L N 1.151 122.288 121.223 -0.143 0.000 2.079 49 L HA -0.173 4.167 4.340 0.000 0.000 0.210 49 L C 1.994 178.745 176.870 -0.198 0.000 1.081 49 L CA 2.351 57.047 54.840 -0.240 0.000 0.752 49 L CB -1.150 40.691 42.059 -0.364 0.000 0.896 49 L HN 0.971 nan 8.230 nan 0.000 0.433 50 A N -0.542 122.196 122.820 -0.136 0.000 1.978 50 A HA -0.224 4.097 4.320 0.000 0.000 0.220 50 A C 1.871 179.389 177.584 -0.111 0.000 1.170 50 A CA 1.807 53.777 52.037 -0.111 0.000 0.636 50 A CB -0.401 18.558 19.000 -0.068 0.000 0.810 50 A HN 0.455 nan 8.150 nan 0.000 0.448 51 D N 0.005 120.360 120.400 -0.075 0.000 2.149 51 D HA 0.003 4.643 4.640 0.000 0.000 0.201 51 D C 2.218 178.400 176.300 -0.198 0.000 0.972 51 D CA 1.339 55.328 54.000 -0.018 0.000 0.835 51 D CB -0.354 40.539 40.800 0.156 0.000 0.966 51 D HN 0.446 nan 8.370 nan 0.000 0.476 52 A N 0.875 123.405 122.820 -0.483 0.000 1.898 52 A HA -0.080 4.240 4.320 0.000 0.000 0.216 52 A C 2.385 179.673 177.584 -0.494 0.000 1.181 52 A CA 0.740 52.224 52.037 -0.922 0.000 0.620 52 A CB -0.717 17.751 19.000 -0.887 0.000 0.819 52 A HN 0.156 nan 8.150 nan 0.000 0.442 53 L N -0.853 120.166 121.223 -0.340 0.000 2.056 53 L HA -0.150 4.190 4.340 0.000 0.000 0.207 53 L C 2.806 179.492 176.870 -0.307 0.000 1.078 53 L CA 1.705 56.367 54.840 -0.297 0.000 0.749 53 L CB -0.816 41.112 42.059 -0.219 0.000 0.901 53 L HN 0.332 nan 8.230 nan 0.000 0.433 54 T N -1.059 113.362 114.554 -0.221 0.000 2.708 54 T HA -0.246 4.104 4.350 0.000 0.000 0.266 54 T C 1.506 176.105 174.700 -0.169 0.000 1.037 54 T CA 1.905 63.906 62.100 -0.166 0.000 1.146 54 T CB -0.238 68.586 68.868 -0.075 0.000 0.865 54 T HN 0.330 nan 8.240 nan 0.000 0.435 55 D N 0.716 121.031 120.400 -0.141 0.000 2.117 55 D HA 0.013 4.653 4.640 0.000 0.000 0.198 55 D C 2.211 178.432 176.300 -0.132 0.000 0.982 55 D CA 1.078 55.034 54.000 -0.072 0.000 0.828 55 D CB -0.280 40.542 40.800 0.036 0.000 0.967 55 D HN 0.334 nan 8.370 nan 0.000 0.464 56 A N -0.013 122.667 122.820 -0.234 0.000 1.908 56 A HA -0.022 4.298 4.320 0.000 0.000 0.218 56 A C 2.344 179.711 177.584 -0.361 0.000 1.181 56 A CA 2.053 53.935 52.037 -0.259 0.000 0.627 56 A CB -1.278 17.535 19.000 -0.312 0.000 0.818 56 A HN 0.363 nan 8.150 nan 0.000 0.445 57 G N -0.572 107.873 108.800 -0.591 0.000 2.402 57 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 57 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 57 G C 1.685 176.480 174.900 -0.176 0.000 1.162 57 G CA 0.994 45.554 45.100 -0.900 0.000 0.777 57 G HN 0.565 nan 8.290 nan 0.000 0.539 58 K N -0.162 120.184 120.400 -0.090 0.000 2.057 58 K HA 0.110 4.431 4.320 0.000 0.000 0.206 58 K C 2.480 179.117 176.600 0.062 0.000 1.050 58 K CA 0.630 56.943 56.287 0.043 0.000 0.935 58 K CB -0.241 32.282 32.500 0.038 0.000 0.715 58 K HN 0.249 nan 8.250 nan 0.000 0.439 59 L N 0.397 121.638 121.223 0.030 0.000 2.093 59 L HA -0.140 4.201 4.340 0.000 0.000 0.208 59 L C 2.569 179.492 176.870 0.089 0.000 1.085 59 L CA 0.991 55.872 54.840 0.068 0.000 0.755 59 L CB -0.513 41.582 42.059 0.060 0.000 0.904 59 L HN 0.184 nan 8.230 nan 0.000 0.435 60 A N 0.365 123.229 122.820 0.074 0.000 1.877 60 A HA -0.120 4.200 4.320 0.000 0.000 0.216 60 A C 2.413 180.103 177.584 0.178 0.000 1.186 60 A CA 1.718 53.839 52.037 0.140 0.000 0.620 60 A CB -1.304 17.790 19.000 0.157 0.000 0.822 60 A HN 0.426 nan 8.150 nan 0.000 0.443 61 G N -0.516 108.409 108.800 0.208 0.000 2.422 61 G HA2 -0.006 3.955 3.960 0.000 0.000 0.218 61 G HA3 -0.006 3.955 3.960 0.000 0.000 0.218 61 G C 1.725 176.641 174.900 0.027 0.000 1.146 61 G CA 1.467 46.654 45.100 0.145 0.000 0.769 61 G HN 0.805 nan 8.290 nan 0.000 0.547 62 A N 0.512 123.359 122.820 0.046 0.000 1.902 62 A HA 0.011 4.331 4.320 0.000 0.000 0.217 62 A C 2.433 180.041 177.584 0.040 0.000 1.181 62 A CA 1.936 53.986 52.037 0.022 0.000 0.623 62 A CB -0.325 18.747 19.000 0.119 0.000 0.818 62 A HN 0.293 nan 8.150 nan 0.000 0.443 63 M N -0.401 119.251 119.600 0.088 0.000 2.117 63 M HA -0.106 4.374 4.480 0.000 0.000 0.262 63 M C 2.215 178.557 176.300 0.070 0.000 1.065 63 M CA 2.037 57.401 55.300 0.107 0.000 1.114 63 M CB -2.029 30.661 32.600 0.150 0.000 1.361 63 M HN 0.437 nan 8.290 nan 0.000 0.408 64 T N 1.556 116.138 114.554 0.047 0.000 2.684 64 T HA -0.119 4.231 4.350 0.000 0.000 0.267 64 T C 2.046 176.722 174.700 -0.039 0.000 1.036 64 T CA 1.224 63.334 62.100 0.017 0.000 1.148 64 T CB -0.338 68.532 68.868 0.003 0.000 0.863 64 T HN 0.307 nan 8.240 nan 0.000 0.436 65 L N 0.601 121.736 121.223 -0.145 0.000 2.093 65 L HA -0.071 4.270 4.340 0.000 0.000 0.208 65 L C 2.680 179.527 176.870 -0.038 0.000 1.085 65 L CA 1.312 55.976 54.840 -0.293 0.000 0.755 65 L CB -0.457 41.010 42.059 -0.987 0.000 0.904 65 L HN 0.222 nan 8.230 nan 0.000 0.435 66 K N -0.074 120.372 120.400 0.077 0.000 2.026 66 K HA -0.199 4.121 4.320 0.000 0.000 0.208 66 K C 2.269 178.943 176.600 0.124 0.000 1.048 66 K CA 1.360 57.771 56.287 0.208 0.000 0.929 66 K CB 0.057 32.667 32.500 0.183 0.000 0.713 66 K HN 0.111 nan 8.250 nan 0.000 0.439 67 M N 0.597 120.243 119.600 0.077 0.000 2.086 67 M HA -0.094 4.386 4.480 0.000 0.000 0.261 67 M C 2.460 178.788 176.300 0.045 0.000 1.067 67 M CA 1.659 56.989 55.300 0.051 0.000 1.116 67 M CB -1.198 31.426 32.600 0.040 0.000 1.348 67 M HN 0.299 nan 8.290 nan 0.000 0.407 68 A N -0.278 122.565 122.820 0.038 0.000 1.865 68 A HA -0.123 4.198 4.320 0.000 0.000 0.217 68 A C 2.443 180.060 177.584 0.054 0.000 1.191 68 A CA 2.052 54.107 52.037 0.031 0.000 0.623 68 A CB -1.191 17.814 19.000 0.009 0.000 0.826 68 A HN 0.299 nan 8.150 nan 0.000 0.444 69 V N 0.039 120.010 119.914 0.095 0.000 2.809 69 V HA -0.098 4.022 4.120 0.000 0.000 0.256 69 V C 1.986 178.121 176.094 0.068 0.000 1.080 69 V CA 2.232 64.595 62.300 0.106 0.000 1.102 69 V CB -0.190 31.756 31.823 0.206 0.000 0.705 69 V HN 0.525 nan 8.190 nan 0.000 0.475 70 S N 0.577 116.321 115.700 0.073 0.000 2.605 70 S HA 0.130 4.600 4.470 0.000 0.000 0.217 70 S C 0.743 175.384 174.600 0.069 0.000 0.958 70 S CA 0.123 58.362 58.200 0.064 0.000 0.919 70 S CB -0.237 63.006 63.200 0.071 0.000 0.780 70 S HN 0.718 nan 8.310 nan 0.000 0.507 71 N N 1.173 119.907 118.700 0.057 0.000 2.735 71 N HA -0.130 4.610 4.740 0.000 0.000 0.248 71 N C -0.987 174.560 175.510 0.061 0.000 1.083 71 N CA 0.522 53.608 53.050 0.059 0.000 0.703 71 N CB -1.656 36.873 38.487 0.070 0.000 1.005 71 N HN 0.441 nan 8.380 nan 0.000 0.550 72 L N 0.763 122.002 121.223 0.027 0.000 2.309 72 L HA 0.437 4.777 4.340 0.000 0.000 0.282 72 L C -1.479 175.366 176.870 -0.041 0.000 1.036 72 L CA -1.627 53.194 54.840 -0.031 0.000 0.806 72 L CB 1.470 43.494 42.059 -0.058 0.000 1.220 72 L HN -0.145 nan 8.230 nan 0.000 0.429 73 P HA 0.178 nan 4.420 nan 0.000 0.218 73 P C -0.877 176.387 177.300 -0.059 0.000 1.793 73 P CA 0.157 63.221 63.100 -0.060 0.000 0.941 73 P CB 0.228 31.881 31.700 -0.079 0.000 1.919 74 M N -0.251 119.331 119.600 -0.030 0.000 2.618 74 M HA 0.478 4.959 4.480 0.000 0.000 0.281 74 M C 0.610 176.931 176.300 0.034 0.000 1.267 74 M CA -0.586 54.714 55.300 0.001 0.000 0.845 74 M CB 2.224 34.829 32.600 0.008 0.000 1.732 74 M HN -0.018 nan 8.290 nan 0.000 0.461 75 G N -0.103 108.736 108.800 0.065 0.000 2.525 75 G HA2 0.708 4.668 3.960 0.000 0.000 0.287 75 G HA3 0.708 4.668 3.960 0.000 0.000 0.287 75 G C -0.439 174.531 174.900 0.117 0.000 1.350 75 G CA -0.461 44.686 45.100 0.078 0.000 1.039 75 G HN 0.798 nan 8.290 nan 0.000 0.513 76 G N -1.835 107.042 108.800 0.127 0.000 2.513 76 G HA2 0.702 4.662 3.960 0.000 0.000 0.317 76 G HA3 0.702 4.662 3.960 0.000 0.000 0.317 76 G C -0.393 174.636 174.900 0.215 0.000 1.277 76 G CA 0.155 45.352 45.100 0.163 0.000 0.955 76 G HN 1.117 nan 8.290 nan 0.000 0.484 77 G N -0.228 108.734 108.800 0.270 0.000 2.687 77 G HA2 0.706 4.666 3.960 0.000 0.000 0.291 77 G HA3 0.706 4.666 3.960 0.000 0.000 0.291 77 G C -1.717 173.344 174.900 0.268 0.000 1.420 77 G CA -0.775 44.484 45.100 0.266 0.000 0.796 77 G HN 0.715 nan 8.290 nan 0.000 0.485 78 K N -0.991 119.484 120.400 0.125 0.000 2.598 78 K HA 0.632 4.952 4.320 0.000 0.000 0.271 78 K C -1.197 175.403 176.600 -0.000 0.000 0.947 78 K CA -0.409 55.961 56.287 0.138 0.000 0.854 78 K CB 1.904 34.452 32.500 0.081 0.000 1.401 78 K HN 0.616 nan 8.250 nan 0.000 0.415 79 S N 0.994 116.766 115.700 0.119 0.000 2.503 79 S HA 0.717 5.187 4.470 0.000 0.000 0.301 79 S C -1.349 173.264 174.600 0.021 0.000 1.087 79 S CA -0.773 57.465 58.200 0.063 0.000 1.042 79 S CB 1.746 65.094 63.200 0.247 0.000 1.043 79 S HN 0.277 nan 8.310 nan 0.000 0.489 80 V N 3.646 123.525 119.914 -0.059 0.000 2.525 80 V HA 0.472 4.592 4.120 0.000 0.000 0.299 80 V C -0.824 175.196 176.094 -0.123 0.000 1.034 80 V CA -0.496 61.759 62.300 -0.074 0.000 0.863 80 V CB 1.500 33.220 31.823 -0.171 0.000 0.999 80 V HN 0.804 nan 8.190 nan 0.000 0.423 81 I N 4.246 124.758 120.570 -0.098 0.000 2.330 81 I HA 0.580 4.750 4.170 0.000 0.000 0.289 81 I C 0.572 176.661 176.117 -0.047 0.000 1.001 81 I CA -0.474 60.700 61.300 -0.210 0.000 1.193 81 I CB 1.687 39.535 38.000 -0.253 0.000 1.345 81 I HN 0.679 nan 8.210 nan 0.000 0.461 82 A N 8.386 131.164 122.820 -0.070 0.000 2.343 82 A HA 0.580 4.900 4.320 0.000 0.000 0.305 82 A C -0.151 177.477 177.584 0.072 0.000 1.308 82 A CA -0.385 51.722 52.037 0.116 0.000 0.949 82 A CB -0.050 18.981 19.000 0.052 0.000 1.148 82 A HN 0.698 nan 8.150 nan 0.000 0.545 83 L N 4.286 125.571 121.223 0.103 0.000 2.417 83 L HA 0.291 4.631 4.340 0.000 0.000 0.268 83 L C -1.048 175.861 176.870 0.065 0.000 1.158 83 L CA -1.594 53.282 54.840 0.059 0.000 0.819 83 L CB 0.978 43.069 42.059 0.053 0.000 1.112 83 L HN 0.526 nan 8.230 nan 0.000 0.458 84 P HA 0.078 nan 4.420 nan 0.000 0.245 84 P C -0.145 177.170 177.300 0.025 0.000 1.212 84 P CA 0.566 63.701 63.100 0.059 0.000 0.774 84 P CB 0.557 32.290 31.700 0.054 0.000 0.999 85 A N -1.044 121.772 122.820 -0.006 0.000 2.483 85 A HA 0.600 4.920 4.320 0.000 0.000 0.294 85 A C -3.176 174.341 177.584 -0.112 0.000 1.077 85 A CA -1.364 50.641 52.037 -0.052 0.000 0.633 85 A CB 0.099 19.061 19.000 -0.063 0.000 1.318 85 A HN -0.275 nan 8.150 nan 0.000 0.455 86 P HA 0.237 nan 4.420 nan 0.000 0.268 86 P C 0.658 177.706 177.300 -0.420 0.000 1.204 86 P CA -0.029 62.874 63.100 -0.328 0.000 0.768 86 P CB 0.658 32.038 31.700 -0.534 0.000 0.842 87 R N 4.127 124.466 120.500 -0.269 0.000 2.119 87 R HA -0.252 4.088 4.340 0.000 0.000 0.246 87 R C 1.927 178.044 176.300 -0.304 0.000 1.146 87 R CA 2.509 58.453 56.100 -0.260 0.000 0.962 87 R CB -1.510 28.667 30.300 -0.205 0.000 0.863 87 R HN 0.698 nan 8.270 nan 0.000 0.442 88 H N -2.175 116.814 119.070 -0.135 0.000 2.495 88 H HA 0.193 4.749 4.556 0.000 0.000 0.287 88 H C 1.160 176.435 175.328 -0.088 0.000 1.033 88 H CA 1.318 57.295 56.048 -0.118 0.000 1.307 88 H CB -0.170 29.540 29.762 -0.086 0.000 1.401 88 H HN 0.125 nan 8.280 nan 0.000 0.555 89 S N 0.929 116.263 115.700 -0.609 0.000 2.575 89 S HA 0.209 4.679 4.470 0.000 0.000 0.215 89 S C 0.574 175.085 174.600 -0.148 0.000 0.966 89 S CA -0.289 57.740 58.200 -0.284 0.000 0.911 89 S CB 0.242 63.242 63.200 -0.334 0.000 0.780 89 S HN 0.275 nan 8.310 nan 0.000 0.514 90 I N 4.342 124.824 120.570 -0.147 0.000 2.441 90 I HA 0.144 4.314 4.170 0.000 0.000 0.287 90 I C 0.135 176.248 176.117 -0.006 0.000 1.049 90 I CA -0.648 60.625 61.300 -0.046 0.000 1.381 90 I CB 0.315 38.312 38.000 -0.005 0.000 1.409 90 I HN 0.222 nan 8.210 nan 0.000 0.523 91 D N 7.652 128.072 120.400 0.033 0.000 2.357 91 D HA 0.165 4.805 4.640 0.000 0.000 0.242 91 D C -2.095 174.265 176.300 0.099 0.000 1.153 91 D CA -1.630 52.398 54.000 0.047 0.000 0.918 91 D CB 0.355 41.178 40.800 0.038 0.000 1.181 91 D HN 0.180 nan 8.370 nan 0.000 0.435 92 P HA -0.195 nan 4.420 nan 0.000 0.215 92 P C 1.478 178.870 177.300 0.153 0.000 1.153 92 P CA 1.482 64.665 63.100 0.138 0.000 0.853 92 P CB 0.011 31.767 31.700 0.093 0.000 0.788 93 S N -1.659 114.101 115.700 0.100 0.000 2.383 93 S HA -0.130 4.341 4.470 0.000 0.000 0.227 93 S C 1.904 176.557 174.600 0.088 0.000 1.026 93 S CA 1.983 60.231 58.200 0.079 0.000 0.981 93 S CB -1.270 61.959 63.200 0.049 0.000 0.818 93 S HN 0.128 nan 8.310 nan 0.000 0.472 94 T N 1.131 115.750 114.554 0.108 0.000 2.737 94 T HA -0.099 4.252 4.350 0.000 0.000 0.265 94 T C 1.356 176.161 174.700 0.175 0.000 1.038 94 T CA 1.199 63.367 62.100 0.113 0.000 1.144 94 T CB -0.479 68.455 68.868 0.109 0.000 0.866 94 T HN 0.661 nan 8.240 nan 0.000 0.434 95 W N 1.927 123.238 121.300 0.017 0.000 2.358 95 W HA -0.153 4.508 4.660 0.001 0.000 0.303 95 W C 2.514 179.062 176.519 0.048 0.000 1.208 95 W CA 1.154 58.517 57.345 0.030 0.000 1.274 95 W CB -0.366 29.109 29.460 0.024 0.000 1.138 95 W HN 0.299 nan 8.180 nan 0.000 0.515 96 A N 0.987 123.851 122.820 0.072 0.000 1.908 96 A HA -0.263 4.057 4.320 0.000 0.000 0.218 96 A C 2.073 179.606 177.584 -0.085 0.000 1.181 96 A CA 2.038 54.052 52.037 -0.038 0.000 0.627 96 A CB -1.074 17.947 19.000 0.034 0.000 0.818 96 A HN 0.431 nan 8.150 nan 0.000 0.445 97 R N -0.336 120.144 120.500 -0.034 0.000 2.075 97 R HA -0.034 4.306 4.340 0.000 0.000 0.232 97 R C 1.970 178.252 176.300 -0.031 0.000 1.126 97 R CA 1.538 57.618 56.100 -0.032 0.000 0.963 97 R CB -0.393 29.903 30.300 -0.007 0.000 0.858 97 R HN 0.525 nan 8.270 nan 0.000 0.435 98 I N 1.085 121.642 120.570 -0.021 0.000 2.163 98 I HA -0.338 3.832 4.170 0.000 0.000 0.243 98 I C 2.205 178.314 176.117 -0.014 0.000 1.085 98 I CA 1.357 62.697 61.300 0.066 0.000 1.347 98 I CB -0.215 37.749 38.000 -0.059 0.000 1.044 98 I HN 0.263 nan 8.210 nan 0.000 0.408 99 L N 0.047 121.097 121.223 -0.288 0.000 2.056 99 L HA -0.205 4.135 4.340 0.000 0.000 0.207 99 L C 2.771 179.582 176.870 -0.099 0.000 1.078 99 L CA 1.245 55.946 54.840 -0.231 0.000 0.749 99 L CB -0.632 41.207 42.059 -0.367 0.000 0.901 99 L HN 0.238 nan 8.230 nan 0.000 0.433 100 R N 0.877 121.310 120.500 -0.112 0.000 2.091 100 R HA -0.182 4.159 4.340 0.000 0.000 0.238 100 R C 2.272 178.494 176.300 -0.130 0.000 1.136 100 R CA 1.608 57.645 56.100 -0.105 0.000 0.959 100 R CB -0.259 29.986 30.300 -0.092 0.000 0.856 100 R HN 0.291 nan 8.270 nan 0.000 0.437 101 I N -0.183 120.292 120.570 -0.158 0.000 2.252 101 I HA -0.263 3.907 4.170 0.000 0.000 0.245 101 I C 2.477 178.379 176.117 -0.359 0.000 1.102 101 I CA 1.469 62.576 61.300 -0.323 0.000 1.385 101 I CB -0.472 37.227 38.000 -0.502 0.000 1.064 101 I HN 0.336 nan 8.210 nan 0.000 0.414 102 H N 1.452 120.330 119.070 -0.321 0.000 2.352 102 H HA -0.143 4.413 4.556 0.001 0.000 0.299 102 H C 2.119 177.384 175.328 -0.106 0.000 1.097 102 H CA 1.765 57.725 56.048 -0.147 0.000 1.311 102 H CB -0.146 29.676 29.762 0.100 0.000 1.377 102 H HN 0.290 nan 8.280 nan 0.000 0.504 103 A N 0.679 123.381 122.820 -0.196 0.000 1.933 103 A HA -0.159 4.161 4.320 0.000 0.000 0.218 103 A C 2.288 179.760 177.584 -0.185 0.000 1.175 103 A CA 1.671 53.567 52.037 -0.235 0.000 0.628 103 A CB -0.420 18.477 19.000 -0.172 0.000 0.814 103 A HN 0.675 nan 8.150 nan 0.000 0.444 104 E N 0.016 120.116 120.200 -0.168 0.000 2.150 104 E HA -0.171 4.179 4.350 0.000 0.000 0.193 104 E C 1.633 178.155 176.600 -0.129 0.000 0.985 104 E CA 1.042 57.358 56.400 -0.141 0.000 0.814 104 E CB -0.192 29.417 29.700 -0.151 0.000 0.752 104 E HN 0.577 nan 8.360 nan 0.000 0.466 105 N N 1.028 119.635 118.700 -0.155 0.000 2.106 105 N HA -0.121 4.619 4.740 0.000 0.000 0.188 105 N C 1.952 177.418 175.510 -0.074 0.000 1.029 105 N CA 0.949 53.933 53.050 -0.110 0.000 0.848 105 N CB -0.280 38.158 38.487 -0.082 0.000 1.007 105 N HN 0.173 nan 8.380 nan 0.000 0.423 106 I N 0.965 121.471 120.570 -0.106 0.000 2.208 106 I HA -0.256 3.914 4.170 0.000 0.000 0.245 106 I C 1.901 178.013 176.117 -0.008 0.000 1.097 106 I CA 1.254 62.535 61.300 -0.032 0.000 1.363 106 I CB -0.262 37.667 38.000 -0.119 0.000 1.051 106 I HN 0.031 nan 8.210 nan 0.000 0.413 107 D N 1.001 121.394 120.400 -0.011 0.000 2.144 107 D HA -0.184 4.457 4.640 0.000 0.000 0.199 107 D C 2.126 178.440 176.300 0.024 0.000 0.984 107 D CA 1.246 55.285 54.000 0.065 0.000 0.834 107 D CB 0.063 40.858 40.800 -0.009 0.000 0.955 107 D HN 0.150 nan 8.370 nan 0.000 0.465 108 K N -0.360 120.022 120.400 -0.029 0.000 2.280 108 K HA -0.055 4.265 4.320 0.000 0.000 0.202 108 K C 1.857 178.421 176.600 -0.059 0.000 1.047 108 K CA 0.471 56.735 56.287 -0.038 0.000 0.942 108 K CB -0.008 32.465 32.500 -0.044 0.000 0.739 108 K HN 0.308 nan 8.250 nan 0.000 0.457 109 L N 1.026 122.198 121.223 -0.085 0.000 2.552 109 L HA -0.033 4.307 4.340 0.000 0.000 0.227 109 L C 0.287 177.001 176.870 -0.259 0.000 1.146 109 L CA 0.053 54.818 54.840 -0.125 0.000 0.858 109 L CB -0.439 41.577 42.059 -0.072 0.000 0.969 109 L HN 0.059 nan 8.230 nan 0.000 0.451 110 S N 0.550 116.061 115.700 -0.315 0.000 3.410 110 S HA -0.228 4.242 4.470 0.000 0.000 0.369 110 S C 1.281 175.342 174.600 -0.898 0.000 0.961 110 S CA 0.569 58.501 58.200 -0.447 0.000 1.248 110 S CB -1.932 61.191 63.200 -0.128 0.000 0.914 110 S HN 0.853 nan 8.310 nan 0.000 0.497 111 G N 0.891 108.628 108.800 -1.772 0.000 2.194 111 G HA2 -0.309 3.651 3.960 0.000 0.000 0.236 111 G HA3 -0.309 3.651 3.960 0.000 0.000 0.236 111 G C 0.547 175.204 174.900 -0.405 0.000 0.987 111 G CA 0.210 44.555 45.100 -1.258 0.000 0.635 111 G HN 0.580 nan 8.290 nan 0.000 0.520 112 N N -0.634 117.883 118.700 -0.304 0.000 2.463 112 N HA 0.107 4.847 4.740 0.000 0.000 0.181 112 N C 0.120 175.680 175.510 0.084 0.000 1.078 112 N CA 0.848 53.865 53.050 -0.054 0.000 0.902 112 N CB 0.311 38.776 38.487 -0.037 0.000 0.970 112 N HN 0.688 nan 8.380 nan 0.000 0.451 113 Y N -0.543 119.656 120.300 -0.168 0.000 2.421 113 Y HA 0.343 4.893 4.550 0.000 0.000 0.339 113 Y C -1.843 173.954 175.900 -0.173 0.000 0.996 113 Y CA -1.181 56.884 58.100 -0.058 0.000 1.046 113 Y CB 0.948 39.371 38.460 -0.061 0.000 1.226 113 Y HN -0.187 nan 8.280 nan 0.000 0.445 114 W N 5.290 126.117 121.300 -0.789 0.000 2.471 114 W HA 0.553 5.213 4.660 0.000 0.000 0.318 114 W C 0.054 175.964 176.519 -1.015 0.000 1.034 114 W CA -0.547 56.301 57.345 -0.828 0.000 1.224 114 W CB 2.076 31.031 29.460 -0.842 0.000 1.335 114 W HN 0.526 nan 8.180 nan 0.000 0.452 115 T N 1.160 115.308 114.554 -0.675 0.000 2.880 115 T HA 0.881 5.231 4.350 0.000 0.000 0.279 115 T C 0.074 174.807 174.700 0.054 0.000 0.990 115 T CA -0.009 61.920 62.100 -0.285 0.000 0.938 115 T CB 0.878 69.701 68.868 -0.074 0.000 1.206 115 T HN 0.647 nan 8.240 nan 0.000 0.573 116 G N 0.696 109.608 108.800 0.188 0.000 2.488 116 G HA2 0.566 4.526 3.960 0.000 0.000 0.301 116 G HA3 0.566 4.526 3.960 0.000 0.000 0.301 116 G C -3.295 171.745 174.900 0.233 0.000 1.339 116 G CA -0.895 44.354 45.100 0.249 0.000 0.803 116 G HN 0.564 nan 8.290 nan 0.000 0.482 117 P HA 0.516 nan 4.420 nan 0.000 0.276 117 P C -0.717 176.699 177.300 0.192 0.000 1.244 117 P CA 0.123 63.345 63.100 0.203 0.000 0.801 117 P CB 1.869 33.678 31.700 0.181 0.000 1.006 118 D N -0.863 119.645 120.400 0.180 0.000 3.309 118 D HA 0.202 4.842 4.640 0.000 0.000 0.335 118 D C -1.093 175.290 176.300 0.139 0.000 1.393 118 D CA -0.475 53.620 54.000 0.158 0.000 0.963 118 D CB 0.681 41.579 40.800 0.163 0.000 1.431 118 D HN -0.039 nan 8.370 nan 0.000 0.583 119 V N 2.640 122.628 119.914 0.122 0.000 2.540 119 V HA 0.148 4.269 4.120 0.000 0.000 0.297 119 V C 0.249 176.405 176.094 0.103 0.000 1.024 119 V CA 0.500 62.858 62.300 0.097 0.000 1.105 119 V CB 0.282 32.152 31.823 0.079 0.000 0.938 119 V HN 0.692 nan 8.190 nan 0.000 0.482 120 N N 1.499 120.244 118.700 0.075 0.000 2.878 120 N HA -0.150 4.590 4.740 0.000 0.000 0.247 120 N C 0.338 175.921 175.510 0.122 0.000 1.021 120 N CA 1.486 54.566 53.050 0.049 0.000 0.873 120 N CB -1.120 37.369 38.487 0.004 0.000 1.128 120 N HN 0.999 nan 8.380 nan 0.000 0.571 121 T N -1.910 112.756 114.554 0.186 0.000 2.907 121 T HA 0.726 5.076 4.350 0.000 0.000 0.292 121 T C -0.031 174.791 174.700 0.202 0.000 1.043 121 T CA -0.701 61.565 62.100 0.276 0.000 1.003 121 T CB 2.947 72.009 68.868 0.324 0.000 1.084 121 T HN 0.278 nan 8.240 nan 0.000 0.483 122 N N -0.251 118.577 118.700 0.213 0.000 3.278 122 N HA 0.424 5.164 4.740 0.000 0.000 0.307 122 N C 0.674 176.283 175.510 0.164 0.000 1.551 122 N CA -0.900 52.248 53.050 0.163 0.000 0.794 122 N CB 0.436 39.000 38.487 0.129 0.000 1.770 122 N HN 0.371 nan 8.380 nan 0.000 0.612 123 S N -0.861 114.922 115.700 0.138 0.000 2.402 123 S HA -0.016 4.454 4.470 0.000 0.000 0.229 123 S C 1.735 176.408 174.600 0.122 0.000 1.021 123 S CA 1.092 59.371 58.200 0.131 0.000 0.974 123 S CB -0.747 62.525 63.200 0.120 0.000 0.800 123 S HN 0.712 nan 8.310 nan 0.000 0.484 124 A N 2.030 124.924 122.820 0.123 0.000 1.969 124 A HA -0.137 4.183 4.320 0.000 0.000 0.218 124 A C 1.748 179.416 177.584 0.139 0.000 1.169 124 A CA 1.487 53.595 52.037 0.118 0.000 0.635 124 A CB -0.497 18.571 19.000 0.114 0.000 0.810 124 A HN 0.339 nan 8.150 nan 0.000 0.445 125 D N -0.341 120.171 120.400 0.187 0.000 2.144 125 D HA -0.127 4.513 4.640 0.000 0.000 0.200 125 D C 1.929 178.306 176.300 0.127 0.000 0.978 125 D CA 1.108 55.232 54.000 0.206 0.000 0.833 125 D CB -0.294 40.699 40.800 0.322 0.000 0.961 125 D HN 0.272 nan 8.370 nan 0.000 0.470 126 M N 0.881 120.558 119.600 0.128 0.000 2.159 126 M HA -0.105 4.375 4.480 0.000 0.000 0.263 126 M C 1.414 177.745 176.300 0.052 0.000 1.063 126 M CA 1.099 56.456 55.300 0.094 0.000 1.110 126 M CB -0.835 31.837 32.600 0.121 0.000 1.374 126 M HN -0.073 nan 8.290 nan 0.000 0.411 127 D N 0.046 120.483 120.400 0.061 0.000 2.117 127 D HA -0.105 4.536 4.640 0.000 0.000 0.197 127 D C 1.978 178.285 176.300 0.012 0.000 0.987 127 D CA 1.530 55.551 54.000 0.036 0.000 0.829 127 D CB -0.354 40.475 40.800 0.048 0.000 0.961 127 D HN 0.306 nan 8.370 nan 0.000 0.460 128 T N 1.034 115.603 114.554 0.025 0.000 2.737 128 T HA -0.050 4.300 4.350 0.000 0.000 0.265 128 T C 2.223 176.902 174.700 -0.036 0.000 1.038 128 T CA 0.520 62.619 62.100 -0.001 0.000 1.144 128 T CB -0.294 68.579 68.868 0.008 0.000 0.866 128 T HN 0.116 nan 8.240 nan 0.000 0.434 129 L N 1.556 122.758 121.223 -0.035 0.000 2.079 129 L HA -0.118 4.222 4.340 0.000 0.000 0.210 129 L C 2.587 179.393 176.870 -0.107 0.000 1.081 129 L CA 1.155 55.950 54.840 -0.075 0.000 0.752 129 L CB -0.639 41.379 42.059 -0.067 0.000 0.896 129 L HN 0.375 nan 8.230 nan 0.000 0.433 130 N N -0.037 118.610 118.700 -0.087 0.000 2.520 130 N HA -0.174 4.567 4.740 0.000 0.000 0.185 130 N C 0.886 176.329 175.510 -0.110 0.000 1.068 130 N CA 0.640 53.620 53.050 -0.117 0.000 0.911 130 N CB 0.085 38.524 38.487 -0.080 0.000 0.961 130 N HN 0.342 nan 8.380 nan 0.000 0.446 131 D N -0.470 119.881 120.400 -0.082 0.000 2.312 131 D HA -0.064 4.576 4.640 0.000 0.000 0.211 131 D C 1.598 177.841 176.300 -0.095 0.000 0.964 131 D CA 1.115 55.071 54.000 -0.075 0.000 0.877 131 D CB 0.214 40.983 40.800 -0.052 0.000 0.924 131 D HN 0.508 nan 8.370 nan 0.000 0.515 132 T N -4.276 110.207 114.554 -0.118 0.000 2.964 132 T HA 0.124 4.475 4.350 0.000 0.000 0.249 132 T C 0.906 175.502 174.700 -0.175 0.000 1.000 132 T CA -0.151 61.871 62.100 -0.130 0.000 0.992 132 T CB 1.000 69.798 68.868 -0.116 0.000 1.087 132 T HN -0.071 nan 8.240 nan 0.000 0.489 133 T N 0.554 114.973 114.554 -0.225 0.000 2.909 133 T HA 0.378 4.728 4.350 0.000 0.000 0.299 133 T C 0.200 174.597 174.700 -0.506 0.000 1.073 133 T CA -0.544 61.354 62.100 -0.337 0.000 0.999 133 T CB 2.391 71.100 68.868 -0.264 0.000 1.098 133 T HN 0.197 nan 8.240 nan 0.000 0.477 134 E N 2.330 122.001 120.200 -0.882 0.000 2.208 134 E HA 0.026 4.376 4.350 0.000 0.000 0.193 134 E C -0.115 175.817 176.600 -1.115 0.000 0.988 134 E CA 0.700 56.518 56.400 -0.970 0.000 0.828 134 E CB -0.024 28.852 29.700 -1.373 0.000 0.763 134 E HN 0.725 nan 8.360 nan 0.000 0.478 135 F N 1.698 121.127 119.950 -0.868 0.000 2.651 135 F HA 0.178 4.705 4.527 0.000 0.000 0.369 135 F C -0.631 174.574 175.800 -0.992 0.000 1.187 135 F CA -0.546 56.517 58.000 -1.562 0.000 1.335 135 F CB 0.245 38.333 39.000 -1.520 0.000 1.707 135 F HN -0.248 nan 8.300 nan 0.000 0.637 136 V N 1.458 121.080 119.914 -0.486 0.000 2.569 136 V HA 0.364 4.484 4.120 0.000 0.000 0.301 136 V C -0.335 175.788 176.094 0.049 0.000 1.044 136 V CA -0.956 61.232 62.300 -0.187 0.000 0.874 136 V CB 1.493 33.242 31.823 -0.123 0.000 1.002 136 V HN 0.082 nan 8.190 nan 0.000 0.424 137 F N 1.663 121.745 119.950 0.220 0.000 2.408 137 F HA 0.767 5.294 4.527 -0.000 0.000 0.325 137 F C 1.375 177.246 175.800 0.118 0.000 1.082 137 F CA -0.149 57.948 58.000 0.162 0.000 1.032 137 F CB 1.417 40.489 39.000 0.120 0.000 1.259 137 F HN 0.760 nan 8.300 nan 0.000 0.503 138 G N 1.231 110.224 108.800 0.321 0.000 2.136 138 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 138 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 138 G C 0.440 175.449 174.900 0.182 0.000 0.989 138 G CA -0.378 44.862 45.100 0.233 0.000 0.682 138 G HN 0.596 nan 8.290 nan 0.000 0.522 139 R N 0.754 121.351 120.500 0.162 0.000 2.774 139 R HA 0.442 4.782 4.340 0.000 0.000 0.269 139 R C 1.538 177.905 176.300 0.111 0.000 1.068 139 R CA 0.449 56.619 56.100 0.118 0.000 1.180 139 R CB 0.318 30.674 30.300 0.093 0.000 1.077 139 R HN 0.592 nan 8.270 nan 0.000 0.513 140 S N 0.912 116.667 115.700 0.092 0.000 2.580 140 S HA 0.005 4.475 4.470 0.000 0.000 0.266 140 S C 1.546 176.192 174.600 0.077 0.000 1.354 140 S CA -0.586 57.665 58.200 0.085 0.000 1.008 140 S CB 0.448 63.690 63.200 0.070 0.000 0.898 140 S HN 0.549 nan 8.310 nan 0.000 0.555 141 L N 0.589 121.857 121.223 0.074 0.000 2.079 141 L HA -0.147 4.193 4.340 0.000 0.000 0.210 141 L C 2.635 179.534 176.870 0.049 0.000 1.081 141 L CA 1.669 56.547 54.840 0.063 0.000 0.752 141 L CB -0.797 41.298 42.059 0.059 0.000 0.896 141 L HN 0.684 nan 8.230 nan 0.000 0.433 142 E N -0.327 119.900 120.200 0.045 0.000 2.204 142 E HA -0.145 4.205 4.350 0.000 0.000 0.195 142 E C 1.985 178.604 176.600 0.032 0.000 0.990 142 E CA 0.739 57.160 56.400 0.035 0.000 0.821 142 E CB -0.030 29.690 29.700 0.033 0.000 0.750 142 E HN 0.197 nan 8.360 nan 0.000 0.477 143 R N -0.909 119.614 120.500 0.038 0.000 2.317 143 R HA 0.201 4.541 4.340 0.000 0.000 0.208 143 R C 0.852 177.173 176.300 0.035 0.000 0.914 143 R CA 0.719 56.839 56.100 0.032 0.000 1.060 143 R CB 0.762 31.083 30.300 0.035 0.000 1.015 143 R HN 0.321 nan 8.270 nan 0.000 0.498 144 G N -0.386 108.439 108.800 0.041 0.000 2.179 144 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 144 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 144 G C 0.462 175.397 174.900 0.058 0.000 0.990 144 G CA -0.121 45.005 45.100 0.043 0.000 0.646 144 G HN 0.571 nan 8.290 nan 0.000 0.517 145 G N -0.906 107.938 108.800 0.073 0.000 2.532 145 G HA2 0.707 4.667 3.960 0.000 0.000 0.291 145 G HA3 0.707 4.667 3.960 0.000 0.000 0.291 145 G C 1.070 176.013 174.900 0.072 0.000 1.349 145 G CA 0.459 45.614 45.100 0.093 0.000 1.038 145 G HN 1.233 nan 8.290 nan 0.000 0.518 146 A N -1.582 121.277 122.820 0.065 0.000 2.275 146 A HA 0.556 4.876 4.320 0.000 0.000 0.212 146 A C 1.576 179.290 177.584 0.216 0.000 1.201 146 A CA 1.348 53.416 52.037 0.050 0.000 0.843 146 A CB -0.957 17.918 19.000 -0.208 0.000 0.873 146 A HN 2.476 nan 8.150 nan 0.000 0.492 147 G N -0.438 108.480 108.800 0.197 0.000 2.598 147 G HA2 -0.137 3.824 3.960 0.000 0.000 0.244 147 G HA3 -0.137 3.824 3.960 0.000 0.000 0.244 147 G C 0.321 175.365 174.900 0.240 0.000 1.302 147 G CA 0.004 45.219 45.100 0.192 0.000 0.903 147 G HN 1.319 nan 8.290 nan 0.000 0.575 148 S N -0.144 115.647 115.700 0.152 0.000 2.537 148 S HA 0.434 4.904 4.470 0.000 0.000 0.286 148 S C 1.615 176.166 174.600 -0.080 0.000 1.299 148 S CA 0.984 59.234 58.200 0.084 0.000 1.067 148 S CB 0.521 63.757 63.200 0.060 0.000 0.864 148 S HN 2.145 nan 8.310 nan 0.000 0.494 149 S N 3.849 119.503 115.700 -0.075 0.000 2.539 149 S HA 0.298 4.768 4.470 0.000 0.000 0.221 149 S C 1.706 176.242 174.600 -0.107 0.000 0.987 149 S CA 0.160 58.187 58.200 -0.288 0.000 0.929 149 S CB 0.007 63.270 63.200 0.105 0.000 0.832 149 S HN 0.842 nan 8.310 nan 0.000 0.492 150 A N 1.930 124.745 122.820 -0.008 0.000 1.883 150 A HA 0.016 4.336 4.320 0.000 0.000 0.217 150 A C 1.797 179.404 177.584 0.038 0.000 1.186 150 A CA 1.530 53.586 52.037 0.032 0.000 0.624 150 A CB -1.147 17.890 19.000 0.061 0.000 0.822 150 A HN 0.625 nan 8.150 nan 0.000 0.444 151 F N 1.306 121.218 119.950 -0.063 0.000 2.095 151 F HA -0.193 4.334 4.527 0.000 0.000 0.298 151 F C 2.503 178.269 175.800 -0.055 0.000 1.104 151 F CA 2.292 60.254 58.000 -0.064 0.000 1.232 151 F CB -0.406 38.556 39.000 -0.064 0.000 0.987 151 F HN 0.229 nan 8.300 nan 0.000 0.475 152 T N -0.622 113.860 114.554 -0.121 0.000 2.759 152 T HA -0.195 4.155 4.350 0.000 0.000 0.269 152 T C 1.813 176.437 174.700 -0.127 0.000 1.042 152 T CA 1.954 63.993 62.100 -0.101 0.000 1.140 152 T CB -0.678 68.248 68.868 0.097 0.000 0.864 152 T HN 0.323 nan 8.240 nan 0.000 0.455 153 T N 1.953 116.458 114.554 -0.082 0.000 2.746 153 T HA -0.016 4.334 4.350 0.000 0.000 0.267 153 T C 2.439 177.081 174.700 -0.096 0.000 1.039 153 T CA 1.136 63.207 62.100 -0.048 0.000 1.142 153 T CB -0.574 68.290 68.868 -0.008 0.000 0.866 153 T HN 0.451 nan 8.240 nan 0.000 0.444 154 A N 1.027 123.750 122.820 -0.161 0.000 1.883 154 A HA -0.081 4.239 4.320 0.000 0.000 0.217 154 A C 2.594 180.053 177.584 -0.208 0.000 1.186 154 A CA 1.509 53.439 52.037 -0.178 0.000 0.624 154 A CB -1.119 17.765 19.000 -0.193 0.000 0.822 154 A HN 0.350 nan 8.150 nan 0.000 0.444 155 V N -0.136 119.535 119.914 -0.406 0.000 2.332 155 V HA -0.204 3.916 4.120 0.000 0.000 0.248 155 V C 2.799 178.859 176.094 -0.056 0.000 1.055 155 V CA 2.070 64.205 62.300 -0.276 0.000 1.038 155 V CB -1.394 30.151 31.823 -0.464 0.000 0.651 155 V HN 0.634 nan 8.190 nan 0.000 0.450 156 G N -0.548 108.207 108.800 -0.076 0.000 2.402 156 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 156 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 156 G C 1.667 176.550 174.900 -0.029 0.000 1.162 156 G CA 1.129 46.208 45.100 -0.036 0.000 0.777 156 G HN 0.383 nan 8.290 nan 0.000 0.539 157 V N 0.448 120.350 119.914 -0.019 0.000 2.343 157 V HA -0.116 4.004 4.120 0.000 0.000 0.247 157 V C 2.320 178.436 176.094 0.036 0.000 1.051 157 V CA 1.727 64.022 62.300 -0.007 0.000 1.036 157 V CB -0.595 31.224 31.823 -0.008 0.000 0.654 157 V HN 0.389 nan 8.190 nan 0.000 0.451 158 F N 1.411 121.303 119.950 -0.097 0.000 2.134 158 F HA -0.139 4.388 4.527 0.000 0.000 0.299 158 F C 2.441 178.204 175.800 -0.061 0.000 1.097 158 F CA 1.807 59.759 58.000 -0.080 0.000 1.264 158 F CB -0.283 38.658 39.000 -0.099 0.000 1.001 158 F HN 0.147 nan 8.300 nan 0.000 0.479 159 E N 0.608 120.701 120.200 -0.178 0.000 2.106 159 E HA -0.152 4.198 4.350 0.000 0.000 0.192 159 E C 2.448 178.935 176.600 -0.189 0.000 0.984 159 E CA 1.076 57.315 56.400 -0.267 0.000 0.806 159 E CB -0.779 28.842 29.700 -0.132 0.000 0.750 159 E HN 0.496 nan 8.360 nan 0.000 0.458 160 A N 1.552 124.301 122.820 -0.118 0.000 1.902 160 A HA -0.180 4.141 4.320 0.000 0.000 0.217 160 A C 2.228 179.772 177.584 -0.067 0.000 1.181 160 A CA 1.731 53.712 52.037 -0.093 0.000 0.623 160 A CB -0.557 18.385 19.000 -0.096 0.000 0.818 160 A HN 0.245 nan 8.150 nan 0.000 0.443 161 M N -0.645 118.905 119.600 -0.082 0.000 2.117 161 M HA -0.181 4.299 4.480 0.000 0.000 0.262 161 M C 2.014 178.255 176.300 -0.098 0.000 1.065 161 M CA 1.944 57.209 55.300 -0.059 0.000 1.114 161 M CB -0.212 32.369 32.600 -0.032 0.000 1.361 161 M HN 0.362 nan 8.290 nan 0.000 0.408 162 K N 0.121 120.388 120.400 -0.222 0.000 2.032 162 K HA -0.141 4.179 4.320 0.000 0.000 0.209 162 K C 1.993 178.535 176.600 -0.097 0.000 1.048 162 K CA 1.569 57.725 56.287 -0.218 0.000 0.927 162 K CB -0.336 31.941 32.500 -0.371 0.000 0.712 162 K HN 0.454 nan 8.250 nan 0.000 0.441 163 A N 0.921 123.704 122.820 -0.063 0.000 1.933 163 A HA -0.152 4.168 4.320 0.000 0.000 0.218 163 A C 2.207 179.870 177.584 0.132 0.000 1.175 163 A CA 2.041 54.099 52.037 0.036 0.000 0.628 163 A CB -0.858 18.165 19.000 0.038 0.000 0.814 163 A HN 0.277 nan 8.150 nan 0.000 0.444 164 T N -0.550 114.083 114.554 0.131 0.000 2.737 164 T HA -0.090 4.261 4.350 0.000 0.000 0.265 164 T C 1.865 176.555 174.700 -0.017 0.000 1.038 164 T CA 1.411 63.566 62.100 0.092 0.000 1.144 164 T CB -0.432 68.510 68.868 0.123 0.000 0.866 164 T HN 0.129 nan 8.240 nan 0.000 0.434 165 V N 1.715 121.623 119.914 -0.011 0.000 2.332 165 V HA -0.189 3.932 4.120 0.000 0.000 0.248 165 V C 2.871 178.947 176.094 -0.030 0.000 1.055 165 V CA 1.775 64.059 62.300 -0.026 0.000 1.038 165 V CB -1.132 30.676 31.823 -0.025 0.000 0.651 165 V HN 0.543 nan 8.190 nan 0.000 0.450 166 A N -0.836 121.977 122.820 -0.013 0.000 1.898 166 A HA -0.283 4.037 4.320 0.000 0.000 0.216 166 A C 2.088 179.661 177.584 -0.017 0.000 1.181 166 A CA 2.161 54.191 52.037 -0.011 0.000 0.620 166 A CB -0.838 18.166 19.000 0.007 0.000 0.819 166 A HN 0.706 nan 8.150 nan 0.000 0.442 167 H N -0.807 118.208 119.070 -0.092 0.000 2.423 167 H HA -0.044 4.513 4.556 0.001 0.000 0.297 167 H C 2.031 177.247 175.328 -0.187 0.000 1.075 167 H CA 1.684 57.646 56.048 -0.143 0.000 1.342 167 H CB 0.039 29.647 29.762 -0.258 0.000 1.395 167 H HN 0.322 nan 8.280 nan 0.000 0.530 168 R N 0.109 120.519 120.500 -0.150 0.000 2.280 168 R HA 0.052 4.392 4.340 0.000 0.000 0.207 168 R C 1.123 177.339 176.300 -0.140 0.000 1.043 168 R CA 0.932 56.937 56.100 -0.158 0.000 1.006 168 R CB -0.328 29.909 30.300 -0.105 0.000 0.885 168 R HN 0.524 nan 8.270 nan 0.000 0.467 169 G N -0.946 107.776 108.800 -0.130 0.000 2.159 169 G HA2 -0.166 3.794 3.960 0.000 0.000 0.227 169 G HA3 -0.166 3.794 3.960 0.000 0.000 0.227 169 G C 0.357 175.218 174.900 -0.065 0.000 0.986 169 G CA 0.216 45.254 45.100 -0.102 0.000 0.651 169 G HN 0.216 nan 8.290 nan 0.000 0.523 170 L N 0.351 121.542 121.223 -0.054 0.000 2.592 170 L HA 0.340 4.680 4.340 0.000 0.000 0.227 170 L C 2.135 178.989 176.870 -0.028 0.000 1.127 170 L CA 1.874 56.693 54.840 -0.035 0.000 0.884 170 L CB -1.462 40.582 42.059 -0.025 0.000 1.065 170 L HN 1.238 nan 8.230 nan 0.000 0.457 171 G N 0.857 109.638 108.800 -0.032 0.000 2.552 171 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 171 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 171 G C 0.214 175.101 174.900 -0.023 0.000 1.174 171 G CA 0.329 45.415 45.100 -0.025 0.000 0.955 171 G HN 0.522 nan 8.290 nan 0.000 0.546 172 S N -0.685 115.005 115.700 -0.016 0.000 2.766 172 S HA 0.737 5.207 4.470 0.000 0.000 0.307 172 S C 1.365 175.962 174.600 -0.006 0.000 1.121 172 S CA 0.079 58.269 58.200 -0.016 0.000 0.980 172 S CB 1.736 64.931 63.200 -0.009 0.000 1.159 172 S HN 1.017 nan 8.310 nan 0.000 0.546 173 L N 0.434 121.657 121.223 0.000 0.000 2.362 173 L HA 0.068 4.408 4.340 0.000 0.000 0.219 173 L C 0.688 177.580 176.870 0.036 0.000 1.134 173 L CA 0.685 55.540 54.840 0.025 0.000 0.807 173 L CB -0.644 41.452 42.059 0.062 0.000 0.927 173 L HN 0.760 nan 8.230 nan 0.000 0.447 174 D N 0.312 120.731 120.400 0.031 0.000 2.434 174 D HA 0.220 4.861 4.640 0.000 0.000 0.252 174 D C 1.172 177.486 176.300 0.024 0.000 1.185 174 D CA 1.112 55.131 54.000 0.032 0.000 0.886 174 D CB 0.562 41.378 40.800 0.027 0.000 1.148 174 D HN 0.257 nan 8.370 nan 0.000 0.483 175 G N 2.929 111.745 108.800 0.027 0.000 2.143 175 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 175 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 175 G C 0.144 175.056 174.900 0.020 0.000 0.991 175 G CA 0.247 45.360 45.100 0.022 0.000 0.689 175 G HN 0.498 nan 8.290 nan 0.000 0.522 176 L N 0.028 121.265 121.223 0.024 0.000 2.352 176 L HA 0.643 4.983 4.340 0.000 0.000 0.269 176 L C 0.491 177.377 176.870 0.027 0.000 1.034 176 L CA -0.750 54.104 54.840 0.023 0.000 0.806 176 L CB 1.841 43.914 42.059 0.022 0.000 1.244 176 L HN 0.075 nan 8.230 nan 0.000 0.447 177 T N 1.532 116.102 114.554 0.028 0.000 2.749 177 T HA 0.443 4.794 4.350 0.000 0.000 0.287 177 T C -0.359 174.363 174.700 0.037 0.000 0.970 177 T CA -0.302 61.816 62.100 0.030 0.000 0.980 177 T CB 1.266 70.153 68.868 0.031 0.000 0.924 177 T HN 0.178 nan 8.240 nan 0.000 0.456 178 V N 5.181 125.112 119.914 0.029 0.000 2.448 178 V HA 0.455 4.575 4.120 0.000 0.000 0.295 178 V C -0.522 175.593 176.094 0.034 0.000 1.025 178 V CA -0.955 61.365 62.300 0.033 0.000 0.859 178 V CB 1.587 33.419 31.823 0.015 0.000 0.988 178 V HN 0.624 nan 8.190 nan 0.000 0.431 179 L N 7.236 128.512 121.223 0.087 0.000 2.262 179 L HA 0.601 4.941 4.340 0.000 0.000 0.288 179 L C -0.372 176.546 176.870 0.080 0.000 1.035 179 L CA 0.008 54.919 54.840 0.118 0.000 0.820 179 L CB 1.442 43.634 42.059 0.222 0.000 1.204 179 L HN 0.429 nan 8.230 nan 0.000 0.424 180 V N 5.843 125.769 119.914 0.019 0.000 2.350 180 V HA 0.334 4.454 4.120 0.000 0.000 0.276 180 V C 0.137 176.238 176.094 0.012 0.000 1.028 180 V CA -0.474 61.808 62.300 -0.029 0.000 0.860 180 V CB 1.154 32.949 31.823 -0.047 0.000 0.990 180 V HN 0.813 nan 8.190 nan 0.000 0.453 181 Q N 4.161 123.953 119.800 -0.013 0.000 2.421 181 Q HA 0.552 4.892 4.340 0.000 0.000 0.242 181 Q C 0.125 176.133 176.000 0.014 0.000 1.024 181 Q CA 0.169 56.006 55.803 0.056 0.000 0.891 181 Q CB 0.977 29.805 28.738 0.151 0.000 1.222 181 Q HN 1.087 nan 8.270 nan 0.000 0.483 182 G N 3.824 112.640 108.800 0.028 0.000 3.224 182 G HA2 -0.126 3.834 3.960 0.000 0.000 0.684 182 G HA3 -0.126 3.834 3.960 0.000 0.000 0.684 182 G C -0.433 174.476 174.900 0.016 0.000 1.180 182 G CA -0.727 44.386 45.100 0.021 0.000 1.099 182 G HN 0.714 nan 8.290 nan 0.000 0.476 183 L N 2.484 123.724 121.223 0.028 0.000 2.928 183 L HA 0.389 4.729 4.340 0.000 0.000 0.236 183 L C 1.784 178.676 176.870 0.037 0.000 1.290 183 L CA 0.164 55.024 54.840 0.033 0.000 1.099 183 L CB -0.255 41.835 42.059 0.051 0.000 1.437 183 L HN 0.678 nan 8.230 nan 0.000 0.493 184 G N -0.314 108.504 108.800 0.030 0.000 2.485 184 G HA2 0.303 4.263 3.960 0.000 0.000 0.260 184 G HA3 0.303 4.263 3.960 0.000 0.000 0.260 184 G C 1.160 176.082 174.900 0.037 0.000 1.459 184 G CA 0.300 45.420 45.100 0.034 0.000 1.060 184 G HN 0.261 nan 8.290 nan 0.000 0.546 185 A N -1.532 121.312 122.820 0.041 0.000 1.892 185 A HA -0.039 4.281 4.320 0.000 0.000 0.218 185 A C 2.535 180.147 177.584 0.048 0.000 1.188 185 A CA 2.471 54.537 52.037 0.048 0.000 0.631 185 A CB -0.831 18.201 19.000 0.053 0.000 0.822 185 A HN 0.475 nan 8.150 nan 0.000 0.447 186 V N -0.376 119.559 119.914 0.035 0.000 2.302 186 V HA -0.072 4.048 4.120 0.000 0.000 0.243 186 V C 2.871 178.970 176.094 0.008 0.000 1.036 186 V CA 1.753 64.065 62.300 0.020 0.000 1.020 186 V CB -1.624 30.206 31.823 0.012 0.000 0.657 186 V HN 0.595 nan 8.190 nan 0.000 0.453 187 G N 0.380 109.184 108.800 0.006 0.000 2.476 187 G HA2 -0.211 3.750 3.960 0.000 0.000 0.218 187 G HA3 -0.211 3.750 3.960 0.000 0.000 0.218 187 G C 1.641 176.539 174.900 -0.003 0.000 1.164 187 G CA 1.141 46.238 45.100 -0.005 0.000 0.768 187 G HN 0.591 nan 8.290 nan 0.000 0.560 188 G N 0.406 109.215 108.800 0.015 0.000 2.418 188 G HA2 -0.149 3.812 3.960 0.000 0.000 0.217 188 G HA3 -0.149 3.812 3.960 0.000 0.000 0.217 188 G C 2.151 177.057 174.900 0.010 0.000 1.158 188 G CA 1.460 46.571 45.100 0.017 0.000 0.771 188 G HN 0.433 nan 8.290 nan 0.000 0.545 189 S N 0.192 115.908 115.700 0.027 0.000 2.368 189 S HA -0.092 4.378 4.470 0.000 0.000 0.225 189 S C 2.170 176.752 174.600 -0.030 0.000 1.030 189 S CA 1.114 59.343 58.200 0.048 0.000 0.999 189 S CB -0.278 63.015 63.200 0.155 0.000 0.844 189 S HN 0.273 nan 8.310 nan 0.000 0.459 190 L N 1.972 123.168 121.223 -0.046 0.000 2.046 190 L HA -0.018 4.323 4.340 0.000 0.000 0.208 190 L C 2.296 179.113 176.870 -0.088 0.000 1.077 190 L CA 1.893 56.690 54.840 -0.072 0.000 0.747 190 L CB -0.966 41.075 42.059 -0.030 0.000 0.896 190 L HN 0.239 nan 8.230 nan 0.000 0.432 191 A N -0.837 121.939 122.820 -0.073 0.000 1.902 191 A HA -0.218 4.102 4.320 0.000 0.000 0.217 191 A C 2.517 180.041 177.584 -0.100 0.000 1.181 191 A CA 2.075 54.046 52.037 -0.110 0.000 0.623 191 A CB -1.169 17.761 19.000 -0.117 0.000 0.818 191 A HN 0.678 nan 8.150 nan 0.000 0.443 192 S N 0.177 115.843 115.700 -0.058 0.000 2.368 192 S HA -0.130 4.340 4.470 0.000 0.000 0.225 192 S C 1.926 176.449 174.600 -0.129 0.000 1.030 192 S CA 1.525 59.701 58.200 -0.040 0.000 0.999 192 S CB -0.805 62.380 63.200 -0.025 0.000 0.844 192 S HN 0.451 nan 8.310 nan 0.000 0.459 193 L N 1.470 122.532 121.223 -0.270 0.000 2.046 193 L HA -0.011 4.330 4.340 0.000 0.000 0.208 193 L C 3.259 179.833 176.870 -0.495 0.000 1.077 193 L CA 1.250 55.722 54.840 -0.612 0.000 0.747 193 L CB -0.910 40.403 42.059 -1.242 0.000 0.896 193 L HN 0.488 nan 8.230 nan 0.000 0.432 194 A N -0.004 122.686 122.820 -0.216 0.000 1.930 194 A HA -0.106 4.214 4.320 0.000 0.000 0.217 194 A C 2.518 180.126 177.584 0.039 0.000 1.175 194 A CA 1.615 53.694 52.037 0.069 0.000 0.627 194 A CB -0.602 18.438 19.000 0.067 0.000 0.815 194 A HN 0.395 nan 8.150 nan 0.000 0.443 195 A N -0.082 122.727 122.820 -0.019 0.000 1.930 195 A HA -0.087 4.233 4.320 0.000 0.000 0.217 195 A C 1.941 179.550 177.584 0.041 0.000 1.175 195 A CA 1.985 54.041 52.037 0.032 0.000 0.627 195 A CB -0.436 18.629 19.000 0.108 0.000 0.815 195 A HN 0.540 nan 8.150 nan 0.000 0.443 196 E N 0.813 121.015 120.200 0.004 0.000 2.160 196 E HA -0.075 4.275 4.350 0.000 0.000 0.195 196 E C 1.646 178.275 176.600 0.048 0.000 0.991 196 E CA 1.541 57.945 56.400 0.008 0.000 0.810 196 E CB -0.481 29.198 29.700 -0.035 0.000 0.742 196 E HN 0.451 nan 8.360 nan 0.000 0.466 197 A N -0.651 122.225 122.820 0.094 0.000 2.235 197 A HA 0.349 4.669 4.320 0.000 0.000 0.208 197 A C 1.734 179.376 177.584 0.098 0.000 1.172 197 A CA 0.932 53.060 52.037 0.151 0.000 0.786 197 A CB -0.728 18.456 19.000 0.307 0.000 0.804 197 A HN 0.609 nan 8.150 nan 0.000 0.479 198 G N -2.463 106.380 108.800 0.073 0.000 2.159 198 G HA2 0.135 4.095 3.960 0.000 0.000 0.227 198 G HA3 0.135 4.095 3.960 0.000 0.000 0.227 198 G C 0.362 175.294 174.900 0.052 0.000 0.986 198 G CA 0.200 45.333 45.100 0.056 0.000 0.651 198 G HN 1.513 nan 8.290 nan 0.000 0.523 199 A N -0.168 122.687 122.820 0.057 0.000 2.304 199 A HA 0.725 5.046 4.320 0.000 0.000 0.271 199 A C 0.387 177.992 177.584 0.034 0.000 1.091 199 A CA -0.097 51.965 52.037 0.043 0.000 0.812 199 A CB 0.538 19.565 19.000 0.046 0.000 1.056 199 A HN 0.267 nan 8.150 nan 0.000 0.489 200 Q N 0.464 120.282 119.800 0.029 0.000 2.278 200 Q HA 0.458 4.798 4.340 0.000 0.000 0.257 200 Q C -1.402 174.599 176.000 0.002 0.000 0.928 200 Q CA -0.432 55.393 55.803 0.036 0.000 0.932 200 Q CB 1.522 30.284 28.738 0.040 0.000 1.221 200 Q HN 0.509 nan 8.270 nan 0.000 0.434 201 L N 3.146 124.347 121.223 -0.036 0.000 2.309 201 L HA 0.456 4.796 4.340 0.000 0.000 0.282 201 L C -0.324 176.520 176.870 -0.043 0.000 1.036 201 L CA -0.081 54.677 54.840 -0.136 0.000 0.806 201 L CB 1.117 42.845 42.059 -0.551 0.000 1.220 201 L HN 0.409 nan 8.230 nan 0.000 0.429 202 L N 4.523 125.736 121.223 -0.017 0.000 2.307 202 L HA 0.798 5.138 4.340 0.000 0.000 0.284 202 L C -0.506 176.378 176.870 0.023 0.000 1.023 202 L CA -0.957 53.900 54.840 0.029 0.000 0.810 202 L CB 1.771 43.858 42.059 0.047 0.000 1.231 202 L HN 0.414 nan 8.230 nan 0.000 0.423 203 V N 0.108 120.048 119.914 0.044 0.000 3.007 203 V HA 1.024 5.144 4.120 0.000 0.000 0.311 203 V C -0.620 175.509 176.094 0.059 0.000 1.120 203 V CA -0.619 61.708 62.300 0.045 0.000 0.980 203 V CB 1.809 33.662 31.823 0.050 0.000 1.033 203 V HN 0.861 nan 8.190 nan 0.000 0.429 204 A N 1.911 124.767 122.820 0.060 0.000 2.520 204 A HA 0.906 5.227 4.320 0.000 0.000 0.298 204 A C -1.297 176.319 177.584 0.053 0.000 1.051 204 A CA -0.317 51.756 52.037 0.060 0.000 0.690 204 A CB 1.945 20.989 19.000 0.073 0.000 1.281 204 A HN 1.090 nan 8.150 nan 0.000 0.402 205 D N 0.187 120.614 120.400 0.044 0.000 2.663 205 D HA 0.271 4.911 4.640 0.000 0.000 0.233 205 D C 0.792 177.107 176.300 0.025 0.000 1.240 205 D CA 0.511 54.532 54.000 0.036 0.000 0.774 205 D CB 2.029 42.851 40.800 0.037 0.000 1.443 205 D HN 0.552 nan 8.370 nan 0.000 0.441 206 T N -1.334 113.231 114.554 0.018 0.000 3.023 206 T HA -0.048 4.303 4.350 0.000 0.000 0.266 206 T C 0.700 175.399 174.700 -0.002 0.000 1.093 206 T CA 0.330 62.434 62.100 0.007 0.000 1.129 206 T CB 0.098 68.967 68.868 0.001 0.000 0.899 206 T HN 0.210 nan 8.240 nan 0.000 0.491 207 D N 1.947 122.347 120.400 0.000 0.000 2.359 207 D HA 0.145 4.786 4.640 0.000 0.000 0.250 207 D C 0.882 177.182 176.300 0.000 0.000 1.264 207 D CA 0.066 54.062 54.000 -0.007 0.000 0.911 207 D CB 1.113 41.911 40.800 -0.003 0.000 1.056 207 D HN 0.118 nan 8.370 nan 0.000 0.499 208 T N 3.126 117.675 114.554 -0.009 0.000 2.699 208 T HA -0.207 4.143 4.350 0.000 0.000 0.268 208 T C 1.596 176.293 174.700 -0.005 0.000 1.036 208 T CA 1.131 63.227 62.100 -0.005 0.000 1.147 208 T CB 0.078 68.938 68.868 -0.014 0.000 0.862 208 T HN 0.531 nan 8.240 nan 0.000 0.446 209 E N 0.623 120.809 120.200 -0.023 0.000 2.051 209 E HA -0.137 4.213 4.350 0.000 0.000 0.192 209 E C 2.560 179.151 176.600 -0.014 0.000 0.991 209 E CA 0.867 57.239 56.400 -0.047 0.000 0.799 209 E CB -0.004 29.644 29.700 -0.085 0.000 0.748 209 E HN 0.410 nan 8.360 nan 0.000 0.449 210 R N -0.041 120.475 120.500 0.027 0.000 2.096 210 R HA -0.168 4.172 4.340 0.000 0.000 0.240 210 R C 2.452 178.824 176.300 0.120 0.000 1.139 210 R CA 1.617 57.778 56.100 0.101 0.000 0.952 210 R CB -0.423 29.925 30.300 0.080 0.000 0.854 210 R HN 0.091 nan 8.270 nan 0.000 0.436 211 V N 0.946 120.906 119.914 0.076 0.000 2.261 211 V HA -0.267 3.854 4.120 0.000 0.000 0.246 211 V C 2.475 178.620 176.094 0.085 0.000 1.047 211 V CA 2.007 64.353 62.300 0.076 0.000 1.015 211 V CB -0.944 30.911 31.823 0.052 0.000 0.642 211 V HN 0.451 nan 8.190 nan 0.000 0.446 212 A N -0.841 122.017 122.820 0.062 0.000 1.917 212 A HA -0.341 3.979 4.320 0.000 0.000 0.219 212 A C 2.172 179.815 177.584 0.100 0.000 1.182 212 A CA 2.497 54.567 52.037 0.054 0.000 0.633 212 A CB -0.871 18.139 19.000 0.017 0.000 0.819 212 A HN 0.681 nan 8.150 nan 0.000 0.448 213 H N -0.185 118.887 119.070 0.003 0.000 2.293 213 H HA 0.014 4.571 4.556 0.000 0.000 0.300 213 H C 2.474 177.798 175.328 -0.007 0.000 1.082 213 H CA 1.561 57.606 56.048 -0.004 0.000 1.308 213 H CB -0.667 29.098 29.762 0.004 0.000 1.375 213 H HN 0.417 nan 8.280 nan 0.000 0.495 214 A N -0.020 122.879 122.820 0.132 0.000 1.908 214 A HA -0.140 4.180 4.320 0.000 0.000 0.218 214 A C 2.861 180.457 177.584 0.020 0.000 1.181 214 A CA 1.826 53.923 52.037 0.100 0.000 0.627 214 A CB -0.990 18.130 19.000 0.201 0.000 0.818 214 A HN 0.295 nan 8.150 nan 0.000 0.445 215 V N -0.316 119.632 119.914 0.055 0.000 2.407 215 V HA -0.249 3.871 4.120 0.000 0.000 0.248 215 V C 3.003 179.081 176.094 -0.026 0.000 1.055 215 V CA 1.899 64.214 62.300 0.026 0.000 1.049 215 V CB -1.056 30.791 31.823 0.041 0.000 0.662 215 V HN 0.630 nan 8.190 nan 0.000 0.455 216 A N -0.742 122.072 122.820 -0.009 0.000 1.969 216 A HA -0.051 4.269 4.320 0.000 0.000 0.218 216 A C 2.033 179.559 177.584 -0.097 0.000 1.169 216 A CA 1.137 53.160 52.037 -0.024 0.000 0.635 216 A CB -0.396 18.624 19.000 0.033 0.000 0.810 216 A HN 0.478 nan 8.150 nan 0.000 0.445 217 L N -1.025 120.087 121.223 -0.184 0.000 2.650 217 L HA 0.070 4.410 4.340 0.000 0.000 0.235 217 L C 1.698 178.276 176.870 -0.486 0.000 1.149 217 L CA 0.829 55.479 54.840 -0.317 0.000 0.887 217 L CB -0.527 41.300 42.059 -0.386 0.000 1.021 217 L HN 0.660 nan 8.230 nan 0.000 0.441 218 G N -1.411 107.192 108.800 -0.329 0.000 2.194 218 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 218 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 218 G C 0.374 175.189 174.900 -0.141 0.000 0.987 218 G CA -0.169 44.790 45.100 -0.235 0.000 0.635 218 G HN 0.392 nan 8.290 nan 0.000 0.520 219 H N 0.617 119.690 119.070 0.005 0.000 2.408 219 H HA 0.595 5.152 4.556 0.000 0.000 0.352 219 H C 0.279 175.617 175.328 0.017 0.000 1.607 219 H CA 0.810 56.865 56.048 0.011 0.000 1.445 219 H CB 0.116 29.884 29.762 0.010 0.000 1.664 219 H HN 0.146 nan 8.280 nan 0.000 0.605 220 T N 0.540 115.196 114.554 0.170 0.000 2.812 220 T HA 0.562 4.913 4.350 0.000 0.000 0.282 220 T C 0.061 174.810 174.700 0.081 0.000 0.990 220 T CA -0.745 61.412 62.100 0.095 0.000 0.960 220 T CB 1.385 70.295 68.868 0.070 0.000 0.948 220 T HN 0.726 nan 8.240 nan 0.000 0.438 221 A N 2.895 125.754 122.820 0.066 0.000 2.351 221 A HA 0.712 5.032 4.320 0.000 0.000 0.257 221 A C -0.204 177.408 177.584 0.045 0.000 1.087 221 A CA -0.438 51.632 52.037 0.057 0.000 0.798 221 A CB 0.402 19.430 19.000 0.048 0.000 1.033 221 A HN 0.679 nan 8.150 nan 0.000 0.488 222 V N 1.248 121.189 119.914 0.045 0.000 2.588 222 V HA 0.596 4.716 4.120 0.000 0.000 0.304 222 V C 0.634 176.748 176.094 0.032 0.000 1.042 222 V CA -0.399 61.924 62.300 0.037 0.000 0.877 222 V CB 1.471 33.321 31.823 0.044 0.000 0.996 222 V HN 1.252 nan 8.190 nan 0.000 0.425 223 A N 3.942 126.775 122.820 0.023 0.000 2.407 223 A HA 0.524 4.845 4.320 0.000 0.000 0.248 223 A C 1.183 178.779 177.584 0.019 0.000 1.082 223 A CA -0.264 51.785 52.037 0.019 0.000 0.785 223 A CB 0.177 19.184 19.000 0.012 0.000 1.020 223 A HN 0.929 nan 8.150 nan 0.000 0.489 224 L N 1.010 122.245 121.223 0.020 0.000 2.043 224 L HA -0.232 4.108 4.340 0.000 0.000 0.212 224 L C 2.592 179.469 176.870 0.012 0.000 1.075 224 L CA 2.005 56.858 54.840 0.021 0.000 0.752 224 L CB -0.578 41.492 42.059 0.019 0.000 0.891 224 L HN 0.963 nan 8.230 nan 0.000 0.432 225 E N -0.474 119.730 120.200 0.006 0.000 2.418 225 E HA -0.190 4.160 4.350 0.000 0.000 0.197 225 E C 0.514 177.109 176.600 -0.008 0.000 1.026 225 E CA 1.078 57.477 56.400 -0.001 0.000 0.862 225 E CB -0.129 29.570 29.700 -0.002 0.000 0.799 225 E HN 0.543 nan 8.360 nan 0.000 0.518 226 D N 0.735 121.132 120.400 -0.005 0.000 2.379 226 D HA 0.057 4.697 4.640 0.000 0.000 0.208 226 D C 1.932 178.218 176.300 -0.023 0.000 1.065 226 D CA 0.036 54.028 54.000 -0.013 0.000 0.848 226 D CB 0.569 41.366 40.800 -0.004 0.000 0.949 226 D HN 0.016 nan 8.370 nan 0.000 0.509 227 V N 1.339 121.246 119.914 -0.012 0.000 2.250 227 V HA -0.257 3.863 4.120 0.000 0.000 0.250 227 V C 2.340 178.366 176.094 -0.115 0.000 1.060 227 V CA 1.481 63.772 62.300 -0.014 0.000 1.030 227 V CB -0.449 31.401 31.823 0.044 0.000 0.643 227 V HN 0.267 nan 8.190 nan 0.000 0.445 228 L N 0.514 121.652 121.223 -0.140 0.000 2.610 228 L HA 0.025 4.365 4.340 0.000 0.000 0.232 228 L C 1.521 178.273 176.870 -0.196 0.000 1.149 228 L CA 1.036 55.732 54.840 -0.240 0.000 0.872 228 L CB -0.303 41.641 42.059 -0.191 0.000 0.992 228 L HN 0.524 nan 8.230 nan 0.000 0.447 229 S N -3.770 111.854 115.700 -0.127 0.000 2.900 229 S HA 0.135 4.605 4.470 0.000 0.000 0.253 229 S C 0.530 175.087 174.600 -0.071 0.000 1.029 229 S CA -0.499 57.644 58.200 -0.095 0.000 1.096 229 S CB 0.147 63.309 63.200 -0.064 0.000 1.067 229 S HN 0.047 nan 8.310 nan 0.000 0.610 230 T N 5.718 120.228 114.554 -0.073 0.000 2.761 230 T HA 0.382 4.732 4.350 0.000 0.000 0.296 230 T C -2.706 171.977 174.700 -0.028 0.000 0.934 230 T CA -0.904 61.174 62.100 -0.035 0.000 1.091 230 T CB 0.672 69.532 68.868 -0.012 0.000 0.896 230 T HN 0.160 nan 8.240 nan 0.000 0.515 231 P HA 0.281 nan 4.420 nan 0.000 0.267 231 P C -0.536 176.772 177.300 0.014 0.000 1.205 231 P CA -0.416 62.681 63.100 -0.005 0.000 0.765 231 P CB 0.096 31.794 31.700 -0.002 0.000 0.828 232 C N 0.728 120.043 119.300 0.025 0.000 3.321 232 C HA 0.424 4.884 4.460 0.000 0.000 0.329 232 C C 0.930 175.949 174.990 0.048 0.000 1.394 232 C CA -0.624 58.421 59.018 0.046 0.000 1.291 232 C CB 1.496 29.285 27.740 0.082 0.000 1.606 232 C HN 0.445 nan 8.230 nan 0.000 0.463 233 D N 0.135 120.564 120.400 0.048 0.000 2.162 233 D HA 0.106 4.746 4.640 0.000 0.000 0.205 233 D C 0.307 176.645 176.300 0.064 0.000 0.964 233 D CA 1.558 55.584 54.000 0.042 0.000 0.847 233 D CB 0.511 41.329 40.800 0.029 0.000 0.988 233 D HN 0.444 nan 8.370 nan 0.000 0.480 234 V N 1.282 121.246 119.914 0.083 0.000 2.656 234 V HA 0.270 4.390 4.120 0.000 0.000 0.307 234 V C -0.992 175.206 176.094 0.173 0.000 1.051 234 V CA -0.954 61.410 62.300 0.106 0.000 0.893 234 V CB 2.469 34.330 31.823 0.064 0.000 0.999 234 V HN -0.060 nan 8.190 nan 0.000 0.426 235 F N 4.504 124.477 119.950 0.038 0.000 2.411 235 F HA 0.789 5.316 4.527 0.000 0.000 0.352 235 F C 0.199 176.031 175.800 0.053 0.000 1.123 235 F CA -1.130 56.893 58.000 0.039 0.000 1.044 235 F CB 1.228 40.249 39.000 0.037 0.000 1.135 235 F HN 0.527 nan 8.300 nan 0.000 0.461 236 A N 8.625 131.113 122.820 -0.553 0.000 2.508 236 A HA 0.538 4.858 4.320 0.000 0.000 0.336 236 A C -2.846 174.363 177.584 -0.624 0.000 1.360 236 A CA -1.600 50.162 52.037 -0.459 0.000 0.841 236 A CB -0.315 18.575 19.000 -0.182 0.000 1.136 236 A HN 0.475 nan 8.150 nan 0.000 0.489 237 P HA 0.230 nan 4.420 nan 0.000 0.275 237 P C -0.070 177.122 177.300 -0.180 0.000 1.276 237 P CA 0.022 62.838 63.100 -0.474 0.000 0.782 237 P CB 0.648 32.155 31.700 -0.321 0.000 0.851 238 C N 3.349 122.582 119.300 -0.112 0.000 2.969 238 C HA 0.547 5.007 4.460 0.000 0.000 0.260 238 C C 1.451 176.437 174.990 -0.007 0.000 1.618 238 C CA 0.248 59.238 59.018 -0.047 0.000 1.774 238 C CB -0.799 26.915 27.740 -0.043 0.000 3.063 238 C HN 0.579 nan 8.230 nan 0.000 0.506 239 A N 1.409 124.233 122.820 0.006 0.000 2.939 239 A HA 0.808 5.129 4.320 0.000 0.000 0.207 239 A C 0.540 178.145 177.584 0.035 0.000 1.881 239 A CA 0.023 52.075 52.037 0.026 0.000 1.796 239 A CB -0.178 18.842 19.000 0.034 0.000 1.411 239 A HN 0.317 nan 8.150 nan 0.000 0.422 240 M N -0.055 119.570 119.600 0.042 0.000 2.369 240 M HA 0.608 5.089 4.480 0.000 0.000 0.291 240 M C 0.425 176.761 176.300 0.059 0.000 1.178 240 M CA 0.107 55.435 55.300 0.045 0.000 0.996 240 M CB -0.329 32.291 32.600 0.033 0.000 1.472 240 M HN 0.545 nan 8.290 nan 0.000 0.496 241 G N -1.141 107.698 108.800 0.064 0.000 2.543 241 G HA2 0.475 4.435 3.960 0.000 0.000 0.290 241 G HA3 0.475 4.435 3.960 0.000 0.000 0.290 241 G C 0.582 175.524 174.900 0.069 0.000 1.310 241 G CA -0.346 44.799 45.100 0.075 0.000 1.025 241 G HN 1.652 nan 8.290 nan 0.000 0.502 242 G N -2.382 106.460 108.800 0.070 0.000 2.166 242 G HA2 -0.260 3.701 3.960 0.000 0.000 0.260 242 G HA3 -0.260 3.701 3.960 0.000 0.000 0.260 242 G C 1.138 176.071 174.900 0.055 0.000 0.986 242 G CA 0.785 45.919 45.100 0.057 0.000 0.683 242 G HN 0.964 nan 8.290 nan 0.000 0.527 243 V N 0.255 120.214 119.914 0.075 0.000 2.343 243 V HA 0.003 4.123 4.120 0.000 0.000 0.247 243 V C 1.839 177.975 176.094 0.070 0.000 1.051 243 V CA 1.922 64.279 62.300 0.096 0.000 1.036 243 V CB -0.148 31.781 31.823 0.177 0.000 0.654 243 V HN 0.538 nan 8.190 nan 0.000 0.451 244 I N 1.896 122.498 120.570 0.053 0.000 2.268 244 I HA 0.158 4.328 4.170 0.000 0.000 0.290 244 I C 0.792 176.904 176.117 -0.009 0.000 1.125 244 I CA -0.171 61.135 61.300 0.010 0.000 1.236 244 I CB 0.164 38.151 38.000 -0.022 0.000 1.469 244 I HN 0.284 nan 8.210 nan 0.000 0.512 245 T N -0.255 114.297 114.554 -0.003 0.000 2.824 245 T HA 0.164 4.514 4.350 0.000 0.000 0.277 245 T C 1.324 176.017 174.700 -0.011 0.000 0.975 245 T CA -0.491 61.607 62.100 -0.003 0.000 0.966 245 T CB 1.394 70.262 68.868 0.000 0.000 1.054 245 T HN 0.381 nan 8.240 nan 0.000 0.533 246 T N 0.629 115.180 114.554 -0.006 0.000 2.665 246 T HA -0.122 4.228 4.350 0.000 0.000 0.268 246 T C 1.941 176.635 174.700 -0.010 0.000 1.035 246 T CA 1.500 63.596 62.100 -0.006 0.000 1.151 246 T CB -0.416 68.452 68.868 0.000 0.000 0.862 246 T HN 0.614 nan 8.240 nan 0.000 0.438 247 E N 0.454 120.647 120.200 -0.011 0.000 2.072 247 E HA -0.055 4.295 4.350 0.000 0.000 0.191 247 E C 2.445 179.028 176.600 -0.027 0.000 0.985 247 E CA 0.602 56.993 56.400 -0.016 0.000 0.801 247 E CB -0.559 29.132 29.700 -0.014 0.000 0.750 247 E HN 0.298 nan 8.360 nan 0.000 0.452 248 V N 1.438 121.333 119.914 -0.032 0.000 2.343 248 V HA -0.258 3.863 4.120 0.000 0.000 0.247 248 V C 2.423 178.484 176.094 -0.056 0.000 1.051 248 V CA 1.778 64.046 62.300 -0.053 0.000 1.036 248 V CB -0.815 30.977 31.823 -0.051 0.000 0.654 248 V HN 0.255 nan 8.190 nan 0.000 0.451 249 A N -0.274 122.523 122.820 -0.038 0.000 1.978 249 A HA -0.235 4.085 4.320 0.000 0.000 0.220 249 A C 2.342 179.912 177.584 -0.024 0.000 1.170 249 A CA 1.735 53.755 52.037 -0.030 0.000 0.636 249 A CB -0.494 18.494 19.000 -0.020 0.000 0.810 249 A HN 0.519 nan 8.150 nan 0.000 0.448 250 R N -0.927 119.559 120.500 -0.023 0.000 2.189 250 R HA -0.052 4.288 4.340 0.000 0.000 0.218 250 R C 1.639 177.922 176.300 -0.027 0.000 1.074 250 R CA 1.568 57.657 56.100 -0.019 0.000 0.991 250 R CB -0.162 30.129 30.300 -0.015 0.000 0.883 250 R HN 0.739 nan 8.270 nan 0.000 0.457 251 T N -2.956 111.574 114.554 -0.041 0.000 3.040 251 T HA 0.260 4.610 4.350 0.000 0.000 0.266 251 T C 0.695 175.352 174.700 -0.071 0.000 1.005 251 T CA -0.351 61.719 62.100 -0.050 0.000 0.906 251 T CB 0.260 69.100 68.868 -0.048 0.000 1.082 251 T HN -0.065 nan 8.240 nan 0.000 0.531 252 L N 2.498 123.669 121.223 -0.088 0.000 2.490 252 L HA 0.231 4.572 4.340 0.000 0.000 0.274 252 L C 0.072 176.896 176.870 -0.077 0.000 1.201 252 L CA 0.188 54.952 54.840 -0.127 0.000 0.869 252 L CB 0.411 42.396 42.059 -0.124 0.000 1.123 252 L HN 0.199 nan 8.230 nan 0.000 0.484 253 D N 3.584 123.936 120.400 -0.080 0.000 2.483 253 D HA 0.346 4.986 4.640 0.000 0.000 0.281 253 D C -0.796 175.493 176.300 -0.020 0.000 1.174 253 D CA -0.224 53.752 54.000 -0.041 0.000 0.938 253 D CB 0.347 41.122 40.800 -0.041 0.000 1.002 253 D HN 0.573 nan 8.370 nan 0.000 0.501 254 C N -0.705 118.595 119.300 0.000 0.000 3.314 254 C HA 0.722 5.182 4.460 0.000 0.000 0.344 254 C C 0.898 175.909 174.990 0.034 0.000 1.461 254 C CA -0.583 58.455 59.018 0.033 0.000 1.249 254 C CB 1.573 29.361 27.740 0.079 0.000 1.632 254 C HN 0.194 nan 8.230 nan 0.000 0.452 255 S N -0.653 115.073 115.700 0.043 0.000 2.559 255 S HA 0.389 4.859 4.470 0.000 0.000 0.226 255 S C -0.014 174.611 174.600 0.042 0.000 1.030 255 S CA 0.099 58.315 58.200 0.027 0.000 0.956 255 S CB 0.478 63.681 63.200 0.005 0.000 0.900 255 S HN 0.788 nan 8.310 nan 0.000 0.510 256 V N 1.715 121.674 119.914 0.074 0.000 2.925 256 V HA 0.548 4.669 4.120 0.000 0.000 0.311 256 V C -1.188 175.002 176.094 0.159 0.000 1.104 256 V CA -0.656 61.698 62.300 0.091 0.000 0.954 256 V CB 2.293 34.149 31.823 0.055 0.000 1.022 256 V HN 0.029 nan 8.190 nan 0.000 0.427 257 V N 2.986 123.023 119.914 0.205 0.000 2.443 257 V HA 0.902 5.022 4.120 0.000 0.000 0.293 257 V C -0.125 176.090 176.094 0.202 0.000 1.021 257 V CA -0.243 62.216 62.300 0.265 0.000 0.848 257 V CB 1.527 33.583 31.823 0.388 0.000 0.998 257 V HN 1.081 nan 8.190 nan 0.000 0.424 258 A N 3.751 126.617 122.820 0.075 0.000 2.509 258 A HA 0.907 5.228 4.320 0.000 0.000 0.282 258 A C -0.204 177.356 177.584 -0.041 0.000 1.054 258 A CA 0.213 52.262 52.037 0.020 0.000 0.820 258 A CB 1.435 20.441 19.000 0.011 0.000 1.333 258 A HN 1.199 nan 8.150 nan 0.000 0.409 259 G N -0.398 108.378 108.800 -0.040 0.000 2.827 259 G HA2 0.713 4.673 3.960 0.000 0.000 0.296 259 G HA3 0.713 4.673 3.960 0.000 0.000 0.296 259 G C 0.453 175.332 174.900 -0.034 0.000 1.362 259 G CA 0.214 45.269 45.100 -0.075 0.000 0.809 259 G HN 1.500 nan 8.290 nan 0.000 0.522 260 A N -1.065 121.735 122.820 -0.033 0.000 2.115 260 A HA 0.702 5.022 4.320 0.000 0.000 0.211 260 A C 1.633 179.232 177.584 0.026 0.000 1.169 260 A CA 1.394 53.429 52.037 -0.003 0.000 0.787 260 A CB -0.639 18.359 19.000 -0.003 0.000 0.858 260 A HN 1.935 nan 8.150 nan 0.000 0.474 261 A N 1.037 123.870 122.820 0.022 0.000 2.561 261 A HA 0.276 4.596 4.320 0.000 0.000 0.234 261 A C 0.151 177.787 177.584 0.086 0.000 1.055 261 A CA -0.089 51.979 52.037 0.051 0.000 0.756 261 A CB -0.109 18.917 19.000 0.043 0.000 0.986 261 A HN 0.492 nan 8.150 nan 0.000 0.505 262 N N 1.617 120.375 118.700 0.097 0.000 2.530 262 N HA 0.098 4.838 4.740 0.000 0.000 0.277 262 N C -0.260 175.327 175.510 0.129 0.000 1.168 262 N CA -0.033 53.092 53.050 0.124 0.000 0.979 262 N CB 0.523 39.081 38.487 0.120 0.000 1.141 262 N HN 0.639 nan 8.380 nan 0.000 0.459 263 N N 0.399 119.193 118.700 0.158 0.000 2.705 263 N HA -0.152 4.588 4.740 0.000 0.000 0.255 263 N C 1.038 176.623 175.510 0.125 0.000 1.008 263 N CA 0.177 53.316 53.050 0.148 0.000 0.742 263 N CB -1.222 37.335 38.487 0.115 0.000 0.906 263 N HN 0.292 nan 8.380 nan 0.000 0.541 264 V N -0.239 119.761 119.914 0.143 0.000 2.407 264 V HA -0.154 3.966 4.120 0.000 0.000 0.248 264 V C 1.481 177.598 176.094 0.038 0.000 1.055 264 V CA 1.183 63.544 62.300 0.102 0.000 1.049 264 V CB -0.039 31.871 31.823 0.145 0.000 0.662 264 V HN 0.412 nan 8.190 nan 0.000 0.455 265 I N 0.795 121.369 120.570 0.006 0.000 2.379 265 I HA 0.195 4.365 4.170 0.000 0.000 0.290 265 I C 1.318 177.444 176.117 0.015 0.000 1.063 265 I CA 0.328 61.599 61.300 -0.049 0.000 1.351 265 I CB 0.376 38.329 38.000 -0.079 0.000 1.410 265 I HN 0.124 nan 8.210 nan 0.000 0.505 266 A N 6.012 128.838 122.820 0.009 0.000 1.970 266 A HA -0.049 4.271 4.320 0.000 0.000 0.216 266 A C 0.439 178.039 177.584 0.027 0.000 1.170 266 A CA 0.970 53.022 52.037 0.025 0.000 0.645 266 A CB -0.289 18.724 19.000 0.022 0.000 0.816 266 A HN 0.816 nan 8.150 nan 0.000 0.447 267 D N -3.485 116.926 120.400 0.018 0.000 2.661 267 D HA 0.368 5.008 4.640 0.000 0.000 0.228 267 D C 0.392 176.705 176.300 0.022 0.000 1.183 267 D CA -0.269 53.745 54.000 0.022 0.000 0.844 267 D CB 0.879 41.690 40.800 0.018 0.000 1.555 267 D HN 0.091 nan 8.370 nan 0.000 0.453 268 E N 1.047 121.264 120.200 0.029 0.000 2.021 268 E HA -0.325 4.025 4.350 0.000 0.000 0.200 268 E C 2.042 178.655 176.600 0.021 0.000 1.015 268 E CA 1.750 58.169 56.400 0.031 0.000 0.824 268 E CB -0.392 29.329 29.700 0.034 0.000 0.762 268 E HN 0.557 nan 8.360 nan 0.000 0.454 269 A N 1.262 124.094 122.820 0.019 0.000 1.969 269 A HA -0.347 3.973 4.320 0.000 0.000 0.223 269 A C 2.447 180.039 177.584 0.013 0.000 1.218 269 A CA 2.938 54.985 52.037 0.017 0.000 0.667 269 A CB -1.307 17.703 19.000 0.015 0.000 0.826 269 A HN 0.543 nan 8.150 nan 0.000 0.472 270 A N -1.475 121.346 122.820 0.002 0.000 1.933 270 A HA -0.054 4.266 4.320 0.000 0.000 0.218 270 A C 2.443 180.017 177.584 -0.017 0.000 1.175 270 A CA 2.090 54.119 52.037 -0.013 0.000 0.628 270 A CB -0.904 18.077 19.000 -0.031 0.000 0.814 270 A HN 0.500 nan 8.150 nan 0.000 0.444 271 S N 0.005 115.695 115.700 -0.016 0.000 2.359 271 S HA -0.165 4.305 4.470 0.000 0.000 0.224 271 S C 1.649 176.279 174.600 0.049 0.000 1.035 271 S CA 1.519 59.721 58.200 0.003 0.000 1.018 271 S CB -0.433 62.786 63.200 0.033 0.000 0.876 271 S HN 0.630 nan 8.310 nan 0.000 0.448 272 D N 0.990 121.415 120.400 0.043 0.000 2.144 272 D HA -0.032 4.608 4.640 0.000 0.000 0.199 272 D C 1.851 178.215 176.300 0.107 0.000 0.984 272 D CA 0.792 54.837 54.000 0.075 0.000 0.834 272 D CB -0.305 40.528 40.800 0.055 0.000 0.955 272 D HN 0.385 nan 8.370 nan 0.000 0.465 273 I N 0.821 121.430 120.570 0.064 0.000 2.142 273 I HA -0.239 3.931 4.170 0.000 0.000 0.240 273 I C 2.542 178.698 176.117 0.065 0.000 1.078 273 I CA 0.682 62.013 61.300 0.052 0.000 1.343 273 I CB -0.190 37.824 38.000 0.024 0.000 1.046 273 I HN -0.049 nan 8.210 nan 0.000 0.405 274 L N -0.161 121.101 121.223 0.065 0.000 2.013 274 L HA -0.321 4.019 4.340 0.000 0.000 0.212 274 L C 2.754 179.700 176.870 0.126 0.000 1.073 274 L CA 1.872 56.759 54.840 0.079 0.000 0.753 274 L CB -1.014 41.092 42.059 0.078 0.000 0.890 274 L HN 0.349 nan 8.230 nan 0.000 0.432 275 H N -0.115 118.987 119.070 0.054 0.000 2.319 275 H HA -0.168 4.388 4.556 0.000 0.000 0.299 275 H C 2.105 177.455 175.328 0.038 0.000 1.092 275 H CA 1.765 57.848 56.048 0.059 0.000 1.302 275 H CB 0.034 29.838 29.762 0.070 0.000 1.373 275 H HN 0.324 nan 8.280 nan 0.000 0.497 276 A N 0.428 123.305 122.820 0.095 0.000 2.015 276 A HA -0.077 4.244 4.320 0.000 0.000 0.219 276 A C 2.145 179.722 177.584 -0.012 0.000 1.163 276 A CA 1.265 53.313 52.037 0.017 0.000 0.646 276 A CB -0.190 18.841 19.000 0.052 0.000 0.806 276 A HN 0.463 nan 8.150 nan 0.000 0.448 277 R N -1.143 119.359 120.500 0.004 0.000 2.320 277 R HA 0.217 4.557 4.340 0.000 0.000 0.211 277 R C 1.063 177.353 176.300 -0.017 0.000 0.931 277 R CA 0.449 56.546 56.100 -0.005 0.000 1.071 277 R CB -0.088 30.214 30.300 0.004 0.000 1.025 277 R HN 0.616 nan 8.270 nan 0.000 0.495 278 G N 1.739 110.516 108.800 -0.038 0.000 2.160 278 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 278 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 278 G C 0.085 174.975 174.900 -0.017 0.000 1.008 278 G CA -0.113 44.957 45.100 -0.049 0.000 0.724 278 G HN 0.286 nan 8.290 nan 0.000 0.514 279 I N 0.450 121.032 120.570 0.019 0.000 2.312 279 I HA 0.381 4.551 4.170 0.000 0.000 0.290 279 I C 0.321 176.492 176.117 0.091 0.000 1.008 279 I CA -0.988 60.344 61.300 0.052 0.000 1.226 279 I CB 1.363 39.404 38.000 0.068 0.000 1.371 279 I HN 0.072 nan 8.210 nan 0.000 0.468 280 L N 8.939 130.199 121.223 0.062 0.000 2.278 280 L HA 0.250 4.590 4.340 0.000 0.000 0.287 280 L C -0.879 176.093 176.870 0.169 0.000 1.072 280 L CA 0.025 54.901 54.840 0.059 0.000 0.819 280 L CB 0.291 42.277 42.059 -0.121 0.000 1.176 280 L HN 0.432 nan 8.230 nan 0.000 0.435 281 Y N 4.986 125.358 120.300 0.120 0.000 2.328 281 Y HA 0.663 5.213 4.550 0.000 0.000 0.337 281 Y C 0.002 176.037 175.900 0.224 0.000 1.008 281 Y CA -0.988 57.200 58.100 0.145 0.000 1.129 281 Y CB 1.231 39.767 38.460 0.127 0.000 1.185 281 Y HN 0.763 nan 8.280 nan 0.000 0.476 282 A N 8.831 131.487 122.820 -0.273 0.000 2.343 282 A HA 0.438 4.758 4.320 0.000 0.000 0.305 282 A C -2.691 174.308 177.584 -0.974 0.000 1.308 282 A CA -1.889 49.929 52.037 -0.364 0.000 0.949 282 A CB -0.412 18.496 19.000 -0.154 0.000 1.148 282 A HN 0.643 nan 8.150 nan 0.000 0.545 283 P HA -0.037 nan 4.420 nan 0.000 0.260 283 P C 0.141 177.069 177.300 -0.620 0.000 1.172 283 P CA 0.358 62.873 63.100 -0.975 0.000 0.760 283 P CB 0.689 31.902 31.700 -0.812 0.000 0.773 284 D N 4.301 124.565 120.400 -0.227 0.000 2.133 284 D HA -0.288 4.352 4.640 0.000 0.000 0.192 284 D C 1.411 177.687 176.300 -0.040 0.000 1.001 284 D CA 1.779 55.766 54.000 -0.022 0.000 0.844 284 D CB -1.515 39.396 40.800 0.186 0.000 0.944 284 D HN 0.516 nan 8.370 nan 0.000 0.447 285 F N -0.121 119.840 119.950 0.019 0.000 2.451 285 F HA 0.085 4.612 4.527 0.000 0.000 0.299 285 F C 1.773 177.562 175.800 -0.018 0.000 1.101 285 F CA 0.278 58.287 58.000 0.016 0.000 1.436 285 F CB -0.523 38.498 39.000 0.036 0.000 1.074 285 F HN -0.058 nan 8.300 nan 0.000 0.553 286 V N 0.628 120.258 119.914 -0.473 0.000 2.581 286 V HA 0.086 4.206 4.120 0.000 0.000 0.240 286 V C 2.824 178.803 176.094 -0.192 0.000 1.054 286 V CA 1.144 63.257 62.300 -0.312 0.000 1.076 286 V CB -0.812 30.716 31.823 -0.492 0.000 0.748 286 V HN 0.430 nan 8.190 nan 0.000 0.474 287 A N 2.108 124.790 122.820 -0.230 0.000 1.908 287 A HA -0.240 4.080 4.320 0.000 0.000 0.218 287 A C 1.796 179.339 177.584 -0.068 0.000 1.181 287 A CA 2.380 54.329 52.037 -0.146 0.000 0.627 287 A CB -0.758 18.150 19.000 -0.154 0.000 0.818 287 A HN 0.761 nan 8.150 nan 0.000 0.445 288 N N -0.274 118.407 118.700 -0.032 0.000 2.314 288 N HA 0.342 5.082 4.740 0.000 0.000 0.200 288 N C 0.902 176.432 175.510 0.034 0.000 1.135 288 N CA 0.841 53.896 53.050 0.008 0.000 0.835 288 N CB -0.352 38.154 38.487 0.032 0.000 0.989 288 N HN 0.287 nan 8.380 nan 0.000 0.478 289 A N 0.035 122.873 122.820 0.030 0.000 2.216 289 A HA 0.171 4.491 4.320 0.000 0.000 0.214 289 A C 2.136 179.756 177.584 0.060 0.000 1.160 289 A CA 0.906 52.977 52.037 0.056 0.000 0.725 289 A CB -1.183 17.850 19.000 0.054 0.000 0.784 289 A HN 0.416 nan 8.150 nan 0.000 0.472 290 G N 0.020 108.846 108.800 0.044 0.000 2.469 290 G HA2 -0.077 3.884 3.960 0.000 0.000 0.220 290 G HA3 -0.077 3.884 3.960 0.000 0.000 0.220 290 G C 1.461 176.420 174.900 0.099 0.000 1.136 290 G CA 1.198 46.334 45.100 0.062 0.000 0.759 290 G HN 0.640 nan 8.290 nan 0.000 0.562 291 G N 0.931 109.782 108.800 0.085 0.000 2.402 291 G HA2 0.084 4.044 3.960 0.000 0.000 0.216 291 G HA3 0.084 4.044 3.960 0.000 0.000 0.216 291 G C 2.034 177.013 174.900 0.133 0.000 1.162 291 G CA 1.422 46.592 45.100 0.118 0.000 0.777 291 G HN 0.629 nan 8.290 nan 0.000 0.539 292 A N 0.777 123.651 122.820 0.090 0.000 1.902 292 A HA 0.066 4.386 4.320 0.000 0.000 0.217 292 A C 2.384 179.966 177.584 -0.004 0.000 1.181 292 A CA 1.209 53.269 52.037 0.039 0.000 0.623 292 A CB -0.347 18.681 19.000 0.047 0.000 0.818 292 A HN 0.370 nan 8.150 nan 0.000 0.443 293 I N -1.183 119.424 120.570 0.062 0.000 2.208 293 I HA -0.300 3.870 4.170 0.000 0.000 0.245 293 I C 2.521 178.688 176.117 0.083 0.000 1.097 293 I CA 1.934 63.288 61.300 0.090 0.000 1.363 293 I CB -0.491 37.602 38.000 0.156 0.000 1.051 293 I HN 0.620 nan 8.210 nan 0.000 0.413 294 H N 1.241 120.324 119.070 0.021 0.000 2.293 294 H HA -0.135 4.422 4.556 0.001 0.000 0.300 294 H C 2.116 177.392 175.328 -0.087 0.000 1.082 294 H CA 1.885 57.938 56.048 0.008 0.000 1.308 294 H CB -0.130 29.661 29.762 0.049 0.000 1.375 294 H HN 0.174 nan 8.280 nan 0.000 0.495 295 L N -0.597 120.493 121.223 -0.222 0.000 2.044 295 L HA -0.107 4.234 4.340 0.000 0.000 0.205 295 L C 2.600 179.069 176.870 -0.668 0.000 1.075 295 L CA 0.993 55.577 54.840 -0.426 0.000 0.747 295 L CB -0.367 41.544 42.059 -0.246 0.000 0.903 295 L HN 0.209 nan 8.230 nan 0.000 0.435 296 V N 0.230 119.780 119.914 -0.606 0.000 2.358 296 V HA -0.155 3.965 4.120 0.000 0.000 0.246 296 V C 2.642 178.337 176.094 -0.665 0.000 1.047 296 V CA 1.904 63.782 62.300 -0.704 0.000 1.035 296 V CB -1.285 30.245 31.823 -0.489 0.000 0.658 296 V HN 0.549 nan 8.190 nan 0.000 0.452 297 G N -0.024 108.423 108.800 -0.589 0.000 2.459 297 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 297 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 297 G C 1.768 176.330 174.900 -0.562 0.000 1.183 297 G CA 0.696 45.311 45.100 -0.808 0.000 0.776 297 G HN 0.399 nan 8.290 nan 0.000 0.552 298 R N 0.339 120.614 120.500 -0.374 0.000 2.062 298 R HA 0.001 4.342 4.340 0.000 0.000 0.229 298 R C 2.510 178.636 176.300 -0.290 0.000 1.128 298 R CA 1.384 57.315 56.100 -0.283 0.000 0.960 298 R CB -0.306 29.800 30.300 -0.324 0.000 0.855 298 R HN 0.481 nan 8.270 nan 0.000 0.432 299 E N 0.040 120.018 120.200 -0.370 0.000 2.230 299 E HA -0.040 4.310 4.350 0.000 0.000 0.192 299 E C 1.864 178.304 176.600 -0.266 0.000 0.987 299 E CA 0.744 56.984 56.400 -0.266 0.000 0.841 299 E CB 0.357 29.948 29.700 -0.182 0.000 0.783 299 E HN 0.089 nan 8.360 nan 0.000 0.481 300 V N 0.694 120.359 119.914 -0.416 0.000 2.922 300 V HA -0.014 4.106 4.120 0.000 0.000 0.242 300 V C 1.827 177.705 176.094 -0.361 0.000 1.094 300 V CA 0.698 62.779 62.300 -0.364 0.000 1.106 300 V CB 0.135 31.703 31.823 -0.426 0.000 0.799 300 V HN 0.177 nan 8.190 nan 0.000 0.474 301 L N 0.432 121.336 121.223 -0.531 0.000 2.585 301 L HA 0.403 4.743 4.340 0.000 0.000 0.226 301 L C 1.698 178.351 176.870 -0.361 0.000 1.113 301 L CA 0.839 55.334 54.840 -0.575 0.000 0.876 301 L CB -0.092 41.247 42.059 -1.200 0.000 1.072 301 L HN 0.528 nan 8.230 nan 0.000 0.468 302 G N -0.882 107.762 108.800 -0.259 0.000 2.153 302 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 302 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 302 G C -0.129 174.830 174.900 0.098 0.000 0.994 302 G CA -0.366 44.694 45.100 -0.066 0.000 0.698 302 G HN 0.151 nan 8.290 nan 0.000 0.521 303 W N 1.641 122.889 121.300 -0.088 0.000 2.137 303 W HA 0.571 5.231 4.660 -0.000 0.000 0.344 303 W C 1.274 177.745 176.519 -0.080 0.000 1.286 303 W CA -0.536 56.763 57.345 -0.078 0.000 1.240 303 W CB 0.246 29.655 29.460 -0.085 0.000 1.141 303 W HN 0.529 nan 8.180 nan 0.000 0.579 304 S N 0.510 116.295 115.700 0.143 0.000 2.686 304 S HA 0.196 4.666 4.470 0.000 0.000 0.270 304 S C 0.886 175.497 174.600 0.019 0.000 1.194 304 S CA -0.496 57.737 58.200 0.056 0.000 0.990 304 S CB 1.181 64.394 63.200 0.023 0.000 1.029 304 S HN 0.540 nan 8.310 nan 0.000 0.560 305 E N 0.649 120.835 120.200 -0.024 0.000 2.110 305 E HA -0.106 4.244 4.350 0.000 0.000 0.193 305 E C 2.075 178.536 176.600 -0.232 0.000 0.988 305 E CA 1.419 57.740 56.400 -0.132 0.000 0.804 305 E CB -0.302 29.346 29.700 -0.087 0.000 0.745 305 E HN 0.622 nan 8.360 nan 0.000 0.458 306 S N 0.491 116.143 115.700 -0.081 0.000 2.402 306 S HA -0.091 4.379 4.470 0.000 0.000 0.229 306 S C 2.181 176.755 174.600 -0.042 0.000 1.021 306 S CA 0.620 58.804 58.200 -0.027 0.000 0.974 306 S CB 0.012 63.218 63.200 0.010 0.000 0.800 306 S HN 0.056 nan 8.310 nan 0.000 0.484 307 V N 1.234 121.103 119.914 -0.075 0.000 2.453 307 V HA -0.080 4.040 4.120 0.000 0.000 0.247 307 V C 2.271 178.299 176.094 -0.109 0.000 1.048 307 V CA 1.109 63.318 62.300 -0.152 0.000 1.049 307 V CB -0.544 31.122 31.823 -0.262 0.000 0.672 307 V HN 0.320 nan 8.190 nan 0.000 0.457 308 V N -0.086 119.825 119.914 -0.005 0.000 2.343 308 V HA -0.313 3.807 4.120 0.000 0.000 0.247 308 V C 2.242 178.396 176.094 0.099 0.000 1.051 308 V CA 2.348 64.708 62.300 0.099 0.000 1.036 308 V CB -0.869 31.028 31.823 0.123 0.000 0.654 308 V HN 0.685 nan 8.190 nan 0.000 0.451 309 H N -0.209 118.913 119.070 0.086 0.000 2.352 309 H HA -0.196 4.360 4.556 0.001 0.000 0.299 309 H C 2.431 177.769 175.328 0.017 0.000 1.097 309 H CA 1.525 57.608 56.048 0.058 0.000 1.311 309 H CB 0.075 29.888 29.762 0.085 0.000 1.377 309 H HN 0.565 nan 8.280 nan 0.000 0.504 310 E N 1.405 121.663 120.200 0.097 0.000 2.110 310 E HA -0.204 4.146 4.350 0.000 0.000 0.193 310 E C 1.956 178.549 176.600 -0.011 0.000 0.988 310 E CA 0.734 57.145 56.400 0.019 0.000 0.804 310 E CB 0.120 29.796 29.700 -0.039 0.000 0.745 310 E HN 0.335 nan 8.360 nan 0.000 0.458 311 R N 0.277 120.763 120.500 -0.025 0.000 2.090 311 R HA 0.011 4.351 4.340 0.000 0.000 0.228 311 R C 2.331 178.651 176.300 0.033 0.000 1.110 311 R CA 1.102 57.191 56.100 -0.018 0.000 0.973 311 R CB -0.713 29.583 30.300 -0.007 0.000 0.869 311 R HN 0.315 nan 8.270 nan 0.000 0.440 312 A N 0.650 123.511 122.820 0.069 0.000 1.930 312 A HA -0.080 4.240 4.320 0.000 0.000 0.217 312 A C 2.414 180.007 177.584 0.015 0.000 1.175 312 A CA 1.209 53.279 52.037 0.054 0.000 0.627 312 A CB -0.472 18.575 19.000 0.078 0.000 0.815 312 A HN 0.084 nan 8.150 nan 0.000 0.443 313 V N -0.044 119.880 119.914 0.018 0.000 2.407 313 V HA -0.247 3.873 4.120 0.000 0.000 0.248 313 V C 2.901 178.978 176.094 -0.027 0.000 1.055 313 V CA 1.732 64.028 62.300 -0.006 0.000 1.049 313 V CB -1.062 30.765 31.823 0.006 0.000 0.662 313 V HN 0.598 nan 8.190 nan 0.000 0.455 314 A N -0.529 122.276 122.820 -0.025 0.000 2.225 314 A HA -0.096 4.225 4.320 0.000 0.000 0.215 314 A C 2.069 179.624 177.584 -0.048 0.000 1.164 314 A CA 1.084 53.098 52.037 -0.037 0.000 0.710 314 A CB -0.655 18.323 19.000 -0.037 0.000 0.780 314 A HN 0.560 nan 8.150 nan 0.000 0.473 315 I N -0.472 120.069 120.570 -0.048 0.000 2.454 315 I HA -0.216 3.954 4.170 0.000 0.000 0.254 315 I C 2.574 178.627 176.117 -0.105 0.000 1.156 315 I CA 0.980 62.236 61.300 -0.073 0.000 1.433 315 I CB -0.351 37.610 38.000 -0.064 0.000 1.082 315 I HN 0.424 nan 8.210 nan 0.000 0.432 316 G N 0.408 109.154 108.800 -0.090 0.000 2.418 316 G HA2 -0.332 3.629 3.960 0.000 0.000 0.217 316 G HA3 -0.332 3.629 3.960 0.000 0.000 0.217 316 G C 1.267 176.113 174.900 -0.090 0.000 1.158 316 G CA 1.201 46.245 45.100 -0.092 0.000 0.771 316 G HN 0.412 nan 8.290 nan 0.000 0.545 317 D N -0.273 120.081 120.400 -0.076 0.000 2.117 317 D HA -0.076 4.565 4.640 0.000 0.000 0.198 317 D C 2.514 178.752 176.300 -0.103 0.000 0.982 317 D CA 1.621 55.579 54.000 -0.070 0.000 0.828 317 D CB -0.126 40.643 40.800 -0.052 0.000 0.967 317 D HN 0.207 nan 8.370 nan 0.000 0.464 318 T N 0.074 114.559 114.554 -0.115 0.000 2.720 318 T HA -0.120 4.230 4.350 0.000 0.000 0.268 318 T C 1.965 176.515 174.700 -0.249 0.000 1.037 318 T CA 0.872 62.886 62.100 -0.143 0.000 1.144 318 T CB -0.301 68.494 68.868 -0.123 0.000 0.864 318 T HN 0.162 nan 8.240 nan 0.000 0.444 319 L N 0.785 121.816 121.223 -0.319 0.000 2.093 319 L HA -0.082 4.258 4.340 0.000 0.000 0.208 319 L C 2.348 178.839 176.870 -0.632 0.000 1.085 319 L CA 1.238 55.719 54.840 -0.597 0.000 0.755 319 L CB -0.613 41.105 42.059 -0.568 0.000 0.904 319 L HN 0.353 nan 8.230 nan 0.000 0.435 320 N N -0.741 117.801 118.700 -0.262 0.000 2.166 320 N HA -0.224 4.516 4.740 0.000 0.000 0.186 320 N C 1.793 177.212 175.510 -0.151 0.000 1.019 320 N CA 0.927 53.907 53.050 -0.117 0.000 0.856 320 N CB -0.028 38.449 38.487 -0.017 0.000 0.993 320 N HN 0.429 nan 8.380 nan 0.000 0.426 321 Q N 0.278 119.979 119.800 -0.166 0.000 2.119 321 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 321 Q C 2.137 178.043 176.000 -0.157 0.000 0.972 321 Q CA 0.983 56.713 55.803 -0.122 0.000 0.847 321 Q CB 0.040 28.722 28.738 -0.093 0.000 0.903 321 Q HN 0.239 nan 8.270 nan 0.000 0.433 322 V N 0.394 120.130 119.914 -0.298 0.000 2.307 322 V HA -0.233 3.887 4.120 0.000 0.000 0.245 322 V C 1.861 177.809 176.094 -0.243 0.000 1.045 322 V CA 1.688 63.795 62.300 -0.322 0.000 1.024 322 V CB -0.550 30.940 31.823 -0.554 0.000 0.651 322 V HN 0.256 nan 8.190 nan 0.000 0.449 323 F N 0.649 120.468 119.950 -0.218 0.000 2.171 323 F HA -0.125 4.403 4.527 0.001 0.000 0.300 323 F C 2.429 178.134 175.800 -0.158 0.000 1.090 323 F CA 1.470 59.290 58.000 -0.299 0.000 1.293 323 F CB -0.858 37.655 39.000 -0.812 0.000 1.013 323 F HN 0.264 nan 8.300 nan 0.000 0.486 324 E N 0.886 121.107 120.200 0.035 0.000 2.051 324 E HA -0.206 4.144 4.350 0.000 0.000 0.192 324 E C 2.237 178.877 176.600 0.066 0.000 0.991 324 E CA 1.568 58.011 56.400 0.071 0.000 0.799 324 E CB -0.309 29.413 29.700 0.037 0.000 0.748 324 E HN 0.421 nan 8.360 nan 0.000 0.449 325 I N 0.548 121.138 120.570 0.033 0.000 2.226 325 I HA -0.248 3.922 4.170 0.000 0.000 0.245 325 I C 2.721 178.876 176.117 0.063 0.000 1.100 325 I CA 1.075 62.395 61.300 0.034 0.000 1.374 325 I CB -0.331 37.674 38.000 0.008 0.000 1.057 325 I HN 0.170 nan 8.210 nan 0.000 0.413 326 S N 0.637 116.390 115.700 0.089 0.000 2.359 326 S HA -0.233 4.237 4.470 0.000 0.000 0.224 326 S C 1.742 176.440 174.600 0.163 0.000 1.035 326 S CA 1.991 60.271 58.200 0.134 0.000 1.018 326 S CB -0.265 63.057 63.200 0.202 0.000 0.876 326 S HN 0.371 nan 8.310 nan 0.000 0.448 327 D N 1.147 121.649 120.400 0.170 0.000 2.103 327 D HA -0.010 4.631 4.640 0.000 0.000 0.199 327 D C 1.950 178.315 176.300 0.108 0.000 0.978 327 D CA 0.892 54.985 54.000 0.155 0.000 0.829 327 D CB -0.655 40.251 40.800 0.176 0.000 0.981 327 D HN 0.381 nan 8.370 nan 0.000 0.464 328 N N 0.917 119.672 118.700 0.091 0.000 2.142 328 N HA -0.102 4.638 4.740 0.000 0.000 0.186 328 N C 1.014 176.559 175.510 0.059 0.000 1.023 328 N CA 0.952 54.041 53.050 0.066 0.000 0.852 328 N CB -0.171 38.348 38.487 0.053 0.000 0.998 328 N HN 0.174 nan 8.380 nan 0.000 0.424 329 D N -0.631 119.805 120.400 0.061 0.000 2.348 329 D HA 0.143 4.783 4.640 0.000 0.000 0.211 329 D C 0.671 177.008 176.300 0.062 0.000 0.998 329 D CA 0.420 54.451 54.000 0.052 0.000 0.873 329 D CB -0.122 40.702 40.800 0.040 0.000 0.925 329 D HN 0.270 nan 8.370 nan 0.000 0.524 330 G N 1.019 109.872 108.800 0.089 0.000 2.324 330 G HA2 -0.126 3.834 3.960 0.000 0.000 0.292 330 G HA3 -0.126 3.834 3.960 0.000 0.000 0.292 330 G C 0.234 175.185 174.900 0.086 0.000 1.079 330 G CA 0.513 45.681 45.100 0.113 0.000 1.026 330 G HN 0.489 nan 8.290 nan 0.000 0.506 331 V N -3.084 116.859 119.914 0.049 0.000 3.130 331 V HA 0.963 5.083 4.120 0.000 0.000 0.310 331 V C 0.674 176.647 176.094 -0.202 0.000 1.158 331 V CA -0.178 62.090 62.300 -0.053 0.000 1.029 331 V CB 1.567 33.384 31.823 -0.011 0.000 1.057 331 V HN 1.319 nan 8.190 nan 0.000 0.436 332 T N -0.823 113.538 114.554 -0.322 0.000 2.802 332 T HA 0.365 4.715 4.350 0.000 0.000 0.305 332 T C -1.718 172.961 174.700 -0.035 0.000 1.053 332 T CA -0.654 61.227 62.100 -0.365 0.000 1.058 332 T CB 0.713 69.468 68.868 -0.188 0.000 0.988 332 T HN 0.618 nan 8.240 nan 0.000 0.539 333 P HA -0.118 nan 4.420 nan 0.000 0.215 333 P C 1.389 178.724 177.300 0.057 0.000 1.153 333 P CA 1.007 64.186 63.100 0.131 0.000 0.853 333 P CB -0.014 31.829 31.700 0.238 0.000 0.788 334 D N -0.685 119.801 120.400 0.144 0.000 2.117 334 D HA -0.195 4.445 4.640 0.000 0.000 0.197 334 D C 1.680 178.078 176.300 0.165 0.000 0.987 334 D CA 1.090 55.201 54.000 0.185 0.000 0.829 334 D CB 0.058 41.034 40.800 0.293 0.000 0.961 334 D HN 0.028 nan 8.370 nan 0.000 0.460 335 E N 0.548 120.806 120.200 0.098 0.000 2.077 335 E HA -0.124 4.226 4.350 0.000 0.000 0.193 335 E C 2.061 178.700 176.600 0.066 0.000 0.989 335 E CA 0.820 57.264 56.400 0.073 0.000 0.800 335 E CB -0.415 29.302 29.700 0.028 0.000 0.746 335 E HN 0.336 nan 8.360 nan 0.000 0.452 336 A N 1.344 124.189 122.820 0.042 0.000 1.902 336 A HA -0.120 4.200 4.320 0.000 0.000 0.217 336 A C 2.411 180.006 177.584 0.019 0.000 1.181 336 A CA 2.197 54.247 52.037 0.021 0.000 0.623 336 A CB -0.602 18.402 19.000 0.007 0.000 0.818 336 A HN 0.270 nan 8.150 nan 0.000 0.443 337 A N -0.307 122.524 122.820 0.019 0.000 1.933 337 A HA -0.149 4.171 4.320 0.000 0.000 0.218 337 A C 2.227 179.977 177.584 0.277 0.000 1.175 337 A CA 1.513 53.578 52.037 0.047 0.000 0.628 337 A CB -0.429 18.461 19.000 -0.184 0.000 0.814 337 A HN 0.564 nan 8.150 nan 0.000 0.444 338 R N -1.027 119.647 120.500 0.290 0.000 2.075 338 R HA -0.072 4.268 4.340 0.000 0.000 0.232 338 R C 2.253 178.603 176.300 0.084 0.000 1.126 338 R CA 1.774 57.975 56.100 0.169 0.000 0.963 338 R CB -0.691 29.669 30.300 0.099 0.000 0.858 338 R HN 0.495 nan 8.270 nan 0.000 0.435 339 T N 1.597 116.192 114.554 0.067 0.000 2.708 339 T HA -0.121 4.230 4.350 0.000 0.000 0.266 339 T C 1.699 176.418 174.700 0.032 0.000 1.037 339 T CA 1.062 63.184 62.100 0.037 0.000 1.146 339 T CB -0.199 68.686 68.868 0.028 0.000 0.865 339 T HN 0.066 nan 8.240 nan 0.000 0.435 340 L N 1.377 122.621 121.223 0.034 0.000 2.046 340 L HA 0.059 4.399 4.340 0.000 0.000 0.208 340 L C 2.594 179.487 176.870 0.038 0.000 1.077 340 L CA 1.819 56.671 54.840 0.020 0.000 0.747 340 L CB -0.973 41.082 42.059 -0.007 0.000 0.896 340 L HN 0.224 nan 8.230 nan 0.000 0.432 341 A N -0.606 122.261 122.820 0.078 0.000 1.908 341 A HA -0.115 4.205 4.320 0.000 0.000 0.218 341 A C 2.333 179.934 177.584 0.028 0.000 1.181 341 A CA 1.665 53.744 52.037 0.071 0.000 0.627 341 A CB -1.565 17.485 19.000 0.083 0.000 0.818 341 A HN 0.526 nan 8.150 nan 0.000 0.445 342 G N -0.973 107.839 108.800 0.019 0.000 2.408 342 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 342 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 342 G C 1.769 176.673 174.900 0.007 0.000 1.150 342 G CA 0.761 45.864 45.100 0.005 0.000 0.776 342 G HN 0.545 nan 8.290 nan 0.000 0.542 343 R N -0.037 120.469 120.500 0.011 0.000 2.066 343 R HA 0.040 4.380 4.340 0.000 0.000 0.232 343 R C 2.780 179.085 176.300 0.008 0.000 1.131 343 R CA 0.989 57.093 56.100 0.008 0.000 0.955 343 R CB -0.257 30.047 30.300 0.007 0.000 0.851 343 R HN 0.243 nan 8.270 nan 0.000 0.432 344 R N 0.132 120.639 120.500 0.012 0.000 2.120 344 R HA -0.037 4.303 4.340 0.000 0.000 0.234 344 R C 1.921 178.229 176.300 0.013 0.000 1.123 344 R CA 1.221 57.329 56.100 0.013 0.000 0.975 344 R CB -0.135 30.176 30.300 0.019 0.000 0.866 344 R HN 0.170 nan 8.270 nan 0.000 0.446 345 A N 0.715 123.541 122.820 0.010 0.000 2.238 345 A HA 0.026 4.346 4.320 0.000 0.000 0.208 345 A C 0.238 177.824 177.584 0.002 0.000 1.177 345 A CA -0.079 51.962 52.037 0.006 0.000 0.804 345 A CB -0.114 18.887 19.000 0.001 0.000 0.823 345 A HN 0.292 nan 8.150 nan 0.000 0.482 346 R N 0.149 120.650 120.500 0.003 0.000 3.336 346 R HA -0.120 4.220 4.340 0.000 0.000 0.260 346 R C -1.170 175.129 176.300 -0.002 0.000 1.032 346 R CA 0.873 56.974 56.100 0.001 0.000 0.693 346 R CB -2.068 28.233 30.300 0.002 0.000 1.134 346 R HN 0.647 nan 8.270 nan 0.000 0.433 347 E N -2.959 117.239 120.200 -0.003 0.000 7.507 347 E HA -0.033 4.317 4.350 0.000 0.000 0.203 347 E C 0.229 176.823 176.600 -0.011 0.000 0.885 347 E CA 0.455 56.851 56.400 -0.006 0.000 1.679 347 E CB -1.076 28.620 29.700 -0.007 0.000 0.894 347 E HN 0.589 nan 8.360 nan 0.000 0.263 348 A N 0.000 122.813 122.820 -0.012 0.000 2.254 348 A HA 0.000 4.320 4.320 0.000 0.000 0.244 348 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 348 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486