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 1fx5_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDDLSFKFKN FSQNGKDLSF QGNASVIETG VLQLNKVGNN LPDETGGIAR DATA SEQUENCE YIAPIHIWNC NTGELASFIT SFSFFMETSA NPKAATDGLT FFLAPPDSPL DATA SEQUENCE RRAGGYFGLF NDTKcXDSSY QTVAVEFDTI GSPVNFWDPG FPHIGIDVNc DATA SEQUENCE VKSINAERWN KRYGLNNVAN VEIIYEASSK TLTASLTYPS DQTSISVTSI DATA SEQUENCE VDLKEILPEW VSVGFSGSTY IGRQATHEVL NWYFTSTFIN 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 0.000 174.761 174.600 0.268 0.000 1.055 1 S CA 0.000 58.351 58.200 0.252 0.000 1.107 1 S CB 0.000 63.325 63.200 0.208 0.000 0.593 2 D N 0.553 121.093 120.400 0.233 0.000 2.259 2 D HA 0.171 4.818 4.640 0.012 0.000 0.216 2 D C -0.655 175.815 176.300 0.283 0.000 0.961 2 D CA 0.899 55.092 54.000 0.321 0.000 0.878 2 D CB 0.046 40.965 40.800 0.198 0.000 1.009 2 D HN 0.508 nan 8.370 nan 0.000 0.490 3 D N 0.307 120.806 120.400 0.165 0.000 2.481 3 D HA 0.547 5.194 4.640 0.012 0.000 0.244 3 D C -0.786 175.567 176.300 0.087 0.000 1.057 3 D CA -0.481 53.575 54.000 0.093 0.000 0.848 3 D CB 2.814 43.651 40.800 0.062 0.000 1.388 3 D HN -0.112 nan 8.370 nan 0.000 0.475 4 L N 1.065 122.318 121.223 0.051 0.000 2.549 4 L HA 0.586 4.933 4.340 0.012 0.000 0.259 4 L C -1.612 175.236 176.870 -0.037 0.000 0.934 4 L CA -0.157 54.721 54.840 0.064 0.000 0.865 4 L CB 1.896 44.044 42.059 0.149 0.000 1.352 4 L HN 0.530 nan 8.230 nan 0.000 0.410 5 S N 3.087 118.742 115.700 -0.076 0.000 2.562 5 S HA 0.859 5.336 4.470 0.012 0.000 0.274 5 S C -1.059 173.435 174.600 -0.177 0.000 1.160 5 S CA -0.676 57.364 58.200 -0.267 0.000 0.933 5 S CB 1.047 64.094 63.200 -0.255 0.000 1.100 5 S HN 0.905 nan 8.310 nan 0.000 0.468 6 F N -0.474 119.303 119.950 -0.289 0.000 2.629 6 F HA 0.900 5.434 4.527 0.011 0.000 0.316 6 F C -0.784 174.880 175.800 -0.227 0.000 1.081 6 F CA -1.080 56.730 58.000 -0.317 0.000 0.954 6 F CB 1.669 40.341 39.000 -0.545 0.000 1.337 6 F HN 0.812 nan 8.300 nan 0.000 0.474 7 K N 1.678 122.160 120.400 0.136 0.000 2.535 7 K HA 0.565 4.892 4.320 0.012 0.000 0.250 7 K C -2.482 174.157 176.600 0.065 0.000 0.948 7 K CA -0.512 55.903 56.287 0.214 0.000 0.796 7 K CB 1.612 34.247 32.500 0.226 0.000 1.216 7 K HN 0.717 nan 8.250 nan 0.000 0.432 8 F N 4.067 124.086 119.950 0.116 0.000 2.347 8 F HA 0.356 4.890 4.527 0.012 0.000 0.366 8 F C 1.008 176.756 175.800 -0.087 0.000 1.107 8 F CA -0.590 57.360 58.000 -0.084 0.000 1.058 8 F CB 1.741 40.548 39.000 -0.321 0.000 1.236 8 F HN 0.515 nan 8.300 nan 0.000 0.456 9 K N 1.704 122.152 120.400 0.079 0.000 2.288 9 K HA -0.016 4.311 4.320 0.012 0.000 0.201 9 K C -0.104 176.527 176.600 0.051 0.000 1.048 9 K CA 0.729 57.061 56.287 0.075 0.000 0.956 9 K CB -0.064 32.468 32.500 0.053 0.000 0.746 9 K HN 0.726 nan 8.250 nan 0.000 0.461 10 N N -1.372 117.308 118.700 -0.033 0.000 3.348 10 N HA 0.172 4.919 4.740 0.012 0.000 0.233 10 N C -1.337 174.085 175.510 -0.146 0.000 1.440 10 N CA -0.792 52.246 53.050 -0.019 0.000 0.887 10 N CB 0.232 38.790 38.487 0.118 0.000 1.410 10 N HN -0.251 nan 8.380 nan 0.000 0.502 11 F N 0.063 120.162 119.950 0.250 0.000 2.483 11 F HA 0.749 5.283 4.527 0.011 0.000 0.329 11 F C 0.616 176.538 175.800 0.203 0.000 1.064 11 F CA -0.576 57.582 58.000 0.265 0.000 0.986 11 F CB 2.052 41.163 39.000 0.184 0.000 1.218 11 F HN 0.602 nan 8.300 nan 0.000 0.484 12 S N 0.612 116.542 115.700 0.383 0.000 2.482 12 S HA 0.244 4.721 4.470 0.012 0.000 0.303 12 S C 0.486 175.218 174.600 0.219 0.000 1.091 12 S CA -0.906 57.442 58.200 0.247 0.000 1.057 12 S CB 1.714 65.026 63.200 0.187 0.000 1.031 12 S HN 0.704 nan 8.310 nan 0.000 0.485 13 Q N 3.128 123.018 119.800 0.150 0.000 2.112 13 Q HA -0.223 4.124 4.340 0.012 0.000 0.206 13 Q C 0.220 176.281 176.000 0.101 0.000 0.987 13 Q CA 1.904 57.767 55.803 0.101 0.000 0.858 13 Q CB -0.790 27.985 28.738 0.062 0.000 0.905 13 Q HN 0.753 nan 8.270 nan 0.000 0.420 14 N N 0.997 119.759 118.700 0.104 0.000 2.327 14 N HA 0.208 4.955 4.740 0.012 0.000 0.231 14 N C -0.139 175.441 175.510 0.117 0.000 1.130 14 N CA 0.206 53.313 53.050 0.095 0.000 0.845 14 N CB 0.679 39.206 38.487 0.067 0.000 1.073 14 N HN 0.359 nan 8.380 nan 0.000 0.496 15 G N 0.085 108.985 108.800 0.167 0.000 2.664 15 G HA2 0.036 4.003 3.960 0.012 0.000 0.242 15 G HA3 0.036 4.003 3.960 0.012 0.000 0.242 15 G C 0.509 175.503 174.900 0.156 0.000 1.225 15 G CA -0.208 45.003 45.100 0.185 0.000 0.849 15 G HN 0.287 nan 8.290 nan 0.000 0.581 16 K N -0.520 119.947 120.400 0.112 0.000 2.438 16 K HA 0.082 4.409 4.320 0.012 0.000 0.206 16 K C 0.126 176.725 176.600 -0.003 0.000 1.081 16 K CA 0.067 56.388 56.287 0.056 0.000 1.053 16 K CB 0.908 33.424 32.500 0.027 0.000 0.908 16 K HN 0.581 nan 8.250 nan 0.000 0.556 17 D N 0.893 121.304 120.400 0.018 0.000 2.525 17 D HA 0.105 4.752 4.640 0.012 0.000 0.229 17 D C -0.021 176.174 176.300 -0.175 0.000 1.202 17 D CA -0.103 53.825 54.000 -0.120 0.000 0.828 17 D CB 0.061 40.802 40.800 -0.097 0.000 1.008 17 D HN 0.027 nan 8.370 nan 0.000 0.493 18 L N -0.361 120.771 121.223 -0.153 0.000 2.422 18 L HA 0.458 4.805 4.340 0.012 0.000 0.264 18 L C -0.485 176.040 176.870 -0.576 0.000 0.984 18 L CA -0.820 53.814 54.840 -0.344 0.000 0.819 18 L CB 2.438 44.270 42.059 -0.378 0.000 1.330 18 L HN -0.206 nan 8.230 nan 0.000 0.410 19 S N 1.479 116.824 115.700 -0.590 0.000 2.451 19 S HA 0.736 5.213 4.470 0.012 0.000 0.301 19 S C -0.955 173.289 174.600 -0.593 0.000 1.116 19 S CA -0.376 57.554 58.200 -0.451 0.000 1.093 19 S CB 0.774 63.838 63.200 -0.227 0.000 1.017 19 S HN 0.254 nan 8.310 nan 0.000 0.482 20 F N 1.697 121.640 119.950 -0.011 0.000 2.508 20 F HA 0.563 5.097 4.527 0.012 0.000 0.325 20 F C 0.489 176.285 175.800 -0.007 0.000 1.090 20 F CA -0.783 57.211 58.000 -0.010 0.000 0.945 20 F CB 1.577 40.568 39.000 -0.016 0.000 1.156 20 F HN 0.342 nan 8.300 nan 0.000 0.463 21 Q N 0.775 120.684 119.800 0.182 0.000 2.389 21 Q HA 0.624 4.971 4.340 0.012 0.000 0.277 21 Q C 0.233 176.284 176.000 0.086 0.000 1.082 21 Q CA -0.464 55.399 55.803 0.099 0.000 0.810 21 Q CB 2.777 31.550 28.738 0.058 0.000 1.374 21 Q HN 0.942 nan 8.270 nan 0.000 0.422 22 G N 1.987 110.819 108.800 0.053 0.000 2.527 22 G HA2 -0.295 3.672 3.960 0.012 0.000 0.268 22 G HA3 -0.295 3.672 3.960 0.012 0.000 0.268 22 G C -0.165 174.752 174.900 0.029 0.000 1.175 22 G CA 0.030 45.152 45.100 0.037 0.000 0.962 22 G HN 0.661 nan 8.290 nan 0.000 0.560 23 N N 2.091 120.802 118.700 0.019 0.000 2.389 23 N HA 0.495 5.242 4.740 0.012 0.000 0.260 23 N C 0.477 175.970 175.510 -0.028 0.000 1.191 23 N CA 0.662 53.707 53.050 -0.008 0.000 0.885 23 N CB 0.817 39.299 38.487 -0.008 0.000 1.162 23 N HN 0.948 nan 8.380 nan 0.000 0.512 24 A N 0.893 123.714 122.820 0.002 0.000 2.327 24 A HA 0.661 4.988 4.320 0.012 0.000 0.283 24 A C 0.570 178.025 177.584 -0.215 0.000 1.127 24 A CA -0.190 51.844 52.037 -0.004 0.000 0.810 24 A CB 0.555 19.647 19.000 0.154 0.000 1.066 24 A HN 0.267 nan 8.150 nan 0.000 0.492 25 S N 0.206 115.717 115.700 -0.314 0.000 2.636 25 S HA 0.576 5.053 4.470 0.012 0.000 0.268 25 S C -1.306 173.081 174.600 -0.356 0.000 1.159 25 S CA -0.622 57.208 58.200 -0.616 0.000 0.815 25 S CB 0.753 63.690 63.200 -0.438 0.000 1.130 25 S HN 1.041 nan 8.310 nan 0.000 0.471 26 V N 2.534 122.259 119.914 -0.315 0.000 2.398 26 V HA 0.505 4.632 4.120 0.012 0.000 0.286 26 V C 0.331 176.387 176.094 -0.063 0.000 1.026 26 V CA -0.724 61.514 62.300 -0.102 0.000 0.868 26 V CB 0.752 32.605 31.823 0.049 0.000 0.982 26 V HN 0.847 nan 8.190 nan 0.000 0.443 27 I N 1.314 121.872 120.570 -0.021 0.000 2.797 27 I HA 0.649 4.826 4.170 0.012 0.000 0.310 27 I C 1.534 177.677 176.117 0.043 0.000 0.990 27 I CA -0.339 60.962 61.300 0.001 0.000 1.228 27 I CB 1.004 39.007 38.000 0.005 0.000 1.406 27 I HN 0.618 nan 8.210 nan 0.000 0.534 28 E N 1.663 121.886 120.200 0.038 0.000 2.208 28 E HA -0.249 4.108 4.350 0.012 0.000 0.202 28 E C 1.762 178.404 176.600 0.070 0.000 1.014 28 E CA 2.488 58.917 56.400 0.050 0.000 0.819 28 E CB -1.676 28.046 29.700 0.037 0.000 0.735 28 E HN 0.907 nan 8.360 nan 0.000 0.469 29 T N -3.859 110.743 114.554 0.081 0.000 3.118 29 T HA 0.369 4.726 4.350 0.012 0.000 0.260 29 T C 1.771 176.549 174.700 0.131 0.000 1.139 29 T CA 0.930 63.089 62.100 0.097 0.000 1.085 29 T CB 0.011 68.942 68.868 0.105 0.000 0.934 29 T HN 1.605 nan 8.240 nan 0.000 0.518 30 G N 0.303 109.194 108.800 0.150 0.000 2.204 30 G HA2 -0.140 3.827 3.960 0.012 0.000 0.244 30 G HA3 -0.140 3.827 3.960 0.012 0.000 0.244 30 G C -0.166 174.917 174.900 0.305 0.000 1.062 30 G CA -0.119 45.112 45.100 0.220 0.000 0.798 30 G HN 0.662 nan 8.290 nan 0.000 0.496 31 V N 0.973 121.022 119.914 0.224 0.000 2.628 31 V HA 0.577 4.704 4.120 0.012 0.000 0.306 31 V C 0.717 176.801 176.094 -0.017 0.000 1.045 31 V CA -0.991 61.429 62.300 0.200 0.000 0.905 31 V CB 2.030 33.982 31.823 0.214 0.000 0.997 31 V HN 0.367 nan 8.190 nan 0.000 0.436 32 L N 4.954 126.006 121.223 -0.286 0.000 2.342 32 L HA 0.396 4.743 4.340 0.012 0.000 0.285 32 L C 0.183 176.859 176.870 -0.323 0.000 1.095 32 L CA 0.060 54.578 54.840 -0.536 0.000 0.843 32 L CB 0.866 42.231 42.059 -1.156 0.000 1.201 32 L HN 0.789 nan 8.230 nan 0.000 0.445 33 Q N 4.455 124.126 119.800 -0.216 0.000 2.390 33 Q HA 0.224 4.571 4.340 0.012 0.000 0.249 33 Q C 0.478 176.396 176.000 -0.138 0.000 0.996 33 Q CA -0.505 55.196 55.803 -0.170 0.000 0.899 33 Q CB 1.315 29.980 28.738 -0.121 0.000 1.216 33 Q HN 0.808 nan 8.270 nan 0.000 0.465 34 L N 2.955 124.100 121.223 -0.131 0.000 2.201 34 L HA -0.046 4.301 4.340 0.012 0.000 0.212 34 L C 0.781 177.650 176.870 -0.002 0.000 1.105 34 L CA 0.635 55.436 54.840 -0.065 0.000 0.775 34 L CB -0.507 41.504 42.059 -0.082 0.000 0.913 34 L HN 0.674 nan 8.230 nan 0.000 0.440 35 N N -1.343 117.362 118.700 0.008 0.000 2.710 35 N HA 0.265 5.012 4.740 0.012 0.000 0.257 35 N C -1.388 174.126 175.510 0.007 0.000 1.327 35 N CA -0.778 52.291 53.050 0.032 0.000 0.861 35 N CB 2.054 40.601 38.487 0.101 0.000 1.532 35 N HN -0.133 nan 8.380 nan 0.000 0.499 36 K N 0.041 120.444 120.400 0.005 0.000 2.132 36 K HA 0.631 4.958 4.320 0.012 0.000 0.241 36 K C -0.496 176.107 176.600 0.005 0.000 1.000 36 K CA -0.881 55.401 56.287 -0.007 0.000 0.911 36 K CB 1.702 34.194 32.500 -0.014 0.000 1.093 36 K HN 0.506 nan 8.250 nan 0.000 0.460 37 V N -2.201 117.711 119.914 -0.003 0.000 2.686 37 V HA 0.941 5.068 4.120 0.012 0.000 0.306 37 V C -0.366 175.725 176.094 -0.006 0.000 1.065 37 V CA -0.580 61.720 62.300 -0.000 0.000 0.894 37 V CB 1.232 33.054 31.823 -0.001 0.000 1.004 37 V HN 0.936 nan 8.190 nan 0.000 0.424 38 G N 1.572 110.367 108.800 -0.008 0.000 2.340 38 G HA2 0.484 4.451 3.960 0.012 0.000 0.300 38 G HA3 0.484 4.451 3.960 0.012 0.000 0.300 38 G C -0.119 174.771 174.900 -0.017 0.000 1.488 38 G CA -0.007 45.087 45.100 -0.011 0.000 0.878 38 G HN 1.263 nan 8.290 nan 0.000 0.618 39 N N -1.750 116.939 118.700 -0.018 0.000 2.515 39 N HA 0.143 4.890 4.740 0.012 0.000 0.185 39 N C 1.602 177.099 175.510 -0.022 0.000 1.109 39 N CA 1.728 54.764 53.050 -0.024 0.000 0.903 39 N CB -0.421 38.053 38.487 -0.022 0.000 0.969 39 N HN 1.490 nan 8.380 nan 0.000 0.450 40 N N 0.325 119.015 118.700 -0.017 0.000 2.413 40 N HA 0.450 5.197 4.740 0.012 0.000 0.207 40 N C 0.165 175.666 175.510 -0.014 0.000 1.206 40 N CA 0.080 53.121 53.050 -0.014 0.000 0.832 40 N CB -0.321 38.159 38.487 -0.012 0.000 1.037 40 N HN 0.552 nan 8.380 nan 0.000 0.467 41 L N -0.355 120.857 121.223 -0.018 0.000 2.323 41 L HA 0.621 4.968 4.340 0.012 0.000 0.265 41 L C -1.957 174.899 176.870 -0.024 0.000 1.012 41 L CA -2.041 52.790 54.840 -0.015 0.000 0.820 41 L CB 1.984 44.037 42.059 -0.011 0.000 1.334 41 L HN 0.095 nan 8.230 nan 0.000 0.427 42 P HA 0.104 nan 4.420 nan 0.000 0.273 42 P C -0.476 176.796 177.300 -0.047 0.000 1.250 42 P CA -0.358 62.732 63.100 -0.017 0.000 0.793 42 P CB 1.001 32.707 31.700 0.010 0.000 1.011 43 D N -0.201 120.154 120.400 -0.075 0.000 2.104 43 D HA -0.124 4.523 4.640 0.012 0.000 0.194 43 D C 0.280 176.516 176.300 -0.108 0.000 0.994 43 D CA 1.581 55.444 54.000 -0.229 0.000 0.830 43 D CB 0.024 40.688 40.800 -0.227 0.000 0.959 43 D HN 0.552 nan 8.370 nan 0.000 0.452 44 E N -0.037 120.233 120.200 0.117 0.000 2.109 44 E HA 0.370 4.727 4.350 0.012 0.000 0.278 44 E C -0.463 176.207 176.600 0.116 0.000 0.954 44 E CA -0.152 56.384 56.400 0.226 0.000 0.779 44 E CB 1.807 31.654 29.700 0.246 0.000 1.093 44 E HN -0.140 nan 8.360 nan 0.000 0.401 45 T N 1.588 116.205 114.554 0.105 0.000 2.903 45 T HA 0.796 5.153 4.350 0.012 0.000 0.299 45 T C -0.539 174.208 174.700 0.078 0.000 1.093 45 T CA -0.297 61.846 62.100 0.071 0.000 1.002 45 T CB 1.667 70.562 68.868 0.045 0.000 1.127 45 T HN 0.629 nan 8.240 nan 0.000 0.488 46 G N 0.365 109.201 108.800 0.061 0.000 2.428 46 G HA2 0.654 4.621 3.960 0.012 0.000 0.304 46 G HA3 0.654 4.621 3.960 0.012 0.000 0.304 46 G C -0.713 174.214 174.900 0.046 0.000 1.303 46 G CA -0.072 45.066 45.100 0.064 0.000 0.825 46 G HN 1.105 nan 8.290 nan 0.000 0.484 47 G N -1.335 107.492 108.800 0.045 0.000 2.684 47 G HA2 0.685 4.652 3.960 0.012 0.000 0.290 47 G HA3 0.685 4.652 3.960 0.012 0.000 0.290 47 G C -1.715 173.218 174.900 0.054 0.000 1.425 47 G CA -0.623 44.505 45.100 0.047 0.000 0.822 47 G HN 0.758 nan 8.290 nan 0.000 0.482 48 I N 0.077 120.698 120.570 0.084 0.000 2.656 48 I HA 0.662 4.839 4.170 0.012 0.000 0.292 48 I C -0.327 175.864 176.117 0.122 0.000 1.144 48 I CA -1.014 60.351 61.300 0.108 0.000 1.038 48 I CB 2.459 40.515 38.000 0.094 0.000 1.244 48 I HN 0.755 nan 8.210 nan 0.000 0.420 49 A N 6.295 129.166 122.820 0.085 0.000 2.402 49 A HA 0.865 5.192 4.320 0.012 0.000 0.291 49 A C -0.933 176.587 177.584 -0.106 0.000 1.051 49 A CA -0.672 51.340 52.037 -0.043 0.000 0.716 49 A CB 1.376 20.393 19.000 0.028 0.000 1.223 49 A HN 0.809 nan 8.150 nan 0.000 0.425 50 R N 1.464 121.859 120.500 -0.174 0.000 2.771 50 R HA 0.544 4.891 4.340 0.012 0.000 0.274 50 R C -1.064 175.209 176.300 -0.046 0.000 0.987 50 R CA -0.805 55.218 56.100 -0.128 0.000 0.908 50 R CB 1.327 31.504 30.300 -0.204 0.000 1.213 50 R HN 0.632 nan 8.270 nan 0.000 0.468 51 Y N 1.694 121.966 120.300 -0.046 0.000 2.610 51 Y HA -0.012 4.544 4.550 0.011 0.000 0.332 51 Y C 1.505 177.309 175.900 -0.160 0.000 1.201 51 Y CA 0.199 58.206 58.100 -0.155 0.000 1.465 51 Y CB 0.740 38.988 38.460 -0.353 0.000 1.283 51 Y HN 0.742 nan 8.280 nan 0.000 0.563 52 I N 4.281 124.438 120.570 -0.688 0.000 2.530 52 I HA -0.152 4.025 4.170 0.012 0.000 0.257 52 I C 0.722 176.618 176.117 -0.367 0.000 1.179 52 I CA 0.997 62.005 61.300 -0.487 0.000 1.440 52 I CB -0.254 37.480 38.000 -0.443 0.000 1.087 52 I HN 0.703 nan 8.210 nan 0.000 0.440 53 A N 1.151 123.727 122.820 -0.406 0.000 2.290 53 A HA 0.575 4.902 4.320 0.012 0.000 0.310 53 A C -2.406 175.240 177.584 0.103 0.000 1.202 53 A CA -1.376 50.620 52.037 -0.068 0.000 0.837 53 A CB 0.078 19.116 19.000 0.064 0.000 1.139 53 A HN 0.025 nan 8.150 nan 0.000 0.509 54 P HA 0.233 nan 4.420 nan 0.000 0.271 54 P C -0.640 176.889 177.300 0.382 0.000 1.218 54 P CA -0.040 63.203 63.100 0.238 0.000 0.780 54 P CB 0.473 32.336 31.700 0.272 0.000 0.901 55 I N 2.422 123.151 120.570 0.265 0.000 2.359 55 I HA 0.155 4.332 4.170 0.012 0.000 0.294 55 I C 0.459 176.576 176.117 0.001 0.000 0.987 55 I CA -0.667 60.726 61.300 0.155 0.000 1.225 55 I CB 0.623 38.641 38.000 0.030 0.000 1.366 55 I HN 0.413 nan 8.210 nan 0.000 0.466 56 H N 5.846 124.670 119.070 -0.410 0.000 3.004 56 H HA 0.177 4.739 4.556 0.011 0.000 0.267 56 H C 0.514 175.688 175.328 -0.257 0.000 1.165 56 H CA -0.013 55.520 56.048 -0.857 0.000 1.450 56 H CB 0.723 29.974 29.762 -0.852 0.000 1.488 56 H HN 0.524 nan 8.280 nan 0.000 0.478 57 I N 5.515 126.033 120.570 -0.086 0.000 2.480 57 I HA 0.048 4.225 4.170 0.012 0.000 0.251 57 I C 0.083 176.276 176.117 0.128 0.000 1.124 57 I CA 0.570 61.878 61.300 0.014 0.000 1.444 57 I CB 0.127 38.207 38.000 0.134 0.000 1.098 57 I HN 0.558 nan 8.210 nan 0.000 0.428 58 W N 0.512 121.795 121.300 -0.029 0.000 3.256 58 W HA 0.434 5.106 4.660 0.021 0.000 0.324 58 W C -1.502 174.968 176.519 -0.081 0.000 1.196 58 W CA -1.270 56.115 57.345 0.067 0.000 1.206 58 W CB 0.079 29.581 29.460 0.069 0.000 1.385 58 W HN -0.171 nan 8.180 nan 0.000 0.522 59 N N 2.144 120.773 118.700 -0.118 0.000 2.444 59 N HA 0.209 4.957 4.740 0.012 0.000 0.262 59 N C 0.461 175.891 175.510 -0.132 0.000 0.974 59 N CA -0.380 52.463 53.050 -0.346 0.000 0.933 59 N CB 1.695 39.894 38.487 -0.479 0.000 1.137 59 N HN 0.618 nan 8.380 nan 0.000 0.498 60 C N 3.785 122.906 119.300 -0.299 0.000 2.440 60 C HA 0.018 4.485 4.460 0.012 0.000 0.278 60 C C 1.955 176.974 174.990 0.048 0.000 1.295 60 C CA 0.522 59.514 59.018 -0.044 0.000 1.738 60 C CB -0.871 26.796 27.740 -0.123 0.000 1.987 60 C HN 0.740 nan 8.230 nan 0.000 0.492 61 N N 0.705 119.399 118.700 -0.010 0.000 2.166 61 N HA -0.104 4.643 4.740 0.012 0.000 0.186 61 N C 1.733 177.249 175.510 0.010 0.000 1.019 61 N CA 2.208 55.261 53.050 0.004 0.000 0.856 61 N CB -0.730 37.750 38.487 -0.013 0.000 0.993 61 N HN 0.798 nan 8.380 nan 0.000 0.426 62 T N -4.446 110.104 114.554 -0.007 0.000 3.040 62 T HA 0.347 4.704 4.350 0.012 0.000 0.250 62 T C 1.351 176.080 174.700 0.048 0.000 1.058 62 T CA 0.503 62.602 62.100 -0.002 0.000 0.988 62 T CB 0.380 69.214 68.868 -0.057 0.000 0.993 62 T HN 0.260 nan 8.240 nan 0.000 0.519 63 G N 1.375 110.239 108.800 0.107 0.000 2.155 63 G HA2 -0.243 3.724 3.960 0.012 0.000 0.257 63 G HA3 -0.243 3.724 3.960 0.012 0.000 0.257 63 G C -0.208 174.808 174.900 0.194 0.000 0.983 63 G CA 0.229 45.435 45.100 0.177 0.000 0.676 63 G HN 0.661 nan 8.290 nan 0.000 0.528 64 E N -0.761 119.544 120.200 0.175 0.000 2.349 64 E HA 0.652 5.009 4.350 0.012 0.000 0.265 64 E C -0.070 176.781 176.600 0.418 0.000 1.064 64 E CA -0.517 56.024 56.400 0.235 0.000 0.886 64 E CB 1.577 31.384 29.700 0.178 0.000 1.036 64 E HN 0.257 nan 8.360 nan 0.000 0.413 65 L N 1.352 122.793 121.223 0.364 0.000 2.365 65 L HA 0.569 4.916 4.340 0.012 0.000 0.273 65 L C -0.789 176.145 176.870 0.106 0.000 1.000 65 L CA -0.583 54.444 54.840 0.312 0.000 0.819 65 L CB 1.656 43.842 42.059 0.210 0.000 1.284 65 L HN 0.619 nan 8.230 nan 0.000 0.418 66 A N 2.555 125.261 122.820 -0.190 0.000 2.302 66 A HA 0.707 5.034 4.320 0.012 0.000 0.285 66 A C -0.378 177.166 177.584 -0.066 0.000 1.105 66 A CA -0.300 51.448 52.037 -0.481 0.000 0.816 66 A CB 0.860 19.296 19.000 -0.941 0.000 1.067 66 A HN 0.654 nan 8.150 nan 0.000 0.489 67 S N 0.213 115.844 115.700 -0.114 0.000 2.475 67 S HA 0.742 5.219 4.470 0.012 0.000 0.298 67 S C -0.649 173.917 174.600 -0.057 0.000 1.119 67 S CA -0.316 57.827 58.200 -0.094 0.000 1.085 67 S CB 0.635 63.739 63.200 -0.160 0.000 1.028 67 S HN 0.725 nan 8.310 nan 0.000 0.489 68 F N 0.924 120.839 119.950 -0.058 0.000 2.675 68 F HA 0.878 5.410 4.527 0.008 0.000 0.324 68 F C -1.067 174.611 175.800 -0.203 0.000 1.106 68 F CA -1.382 56.478 58.000 -0.234 0.000 0.970 68 F CB 1.269 40.104 39.000 -0.275 0.000 1.385 68 F HN 0.523 nan 8.300 nan 0.000 0.489 69 I N 1.057 121.618 120.570 -0.016 0.000 2.743 69 I HA 0.552 4.729 4.170 0.012 0.000 0.292 69 I C -1.865 174.216 176.117 -0.060 0.000 1.343 69 I CA 0.039 61.339 61.300 0.000 0.000 1.038 69 I CB 2.206 40.183 38.000 -0.038 0.000 1.311 69 I HN 1.008 nan 8.210 nan 0.000 0.426 70 T N 4.128 118.744 114.554 0.105 0.000 2.896 70 T HA 0.816 5.173 4.350 0.012 0.000 0.297 70 T C -1.416 173.429 174.700 0.241 0.000 1.108 70 T CA -0.108 62.095 62.100 0.172 0.000 1.004 70 T CB 1.549 70.566 68.868 0.248 0.000 1.159 70 T HN 0.874 nan 8.240 nan 0.000 0.499 71 S N 2.230 118.183 115.700 0.422 0.000 2.535 71 S HA 0.845 5.322 4.470 0.012 0.000 0.272 71 S C -1.270 173.644 174.600 0.524 0.000 1.149 71 S CA -0.903 57.475 58.200 0.297 0.000 0.888 71 S CB 1.128 64.439 63.200 0.185 0.000 1.110 71 S HN 1.035 nan 8.310 nan 0.000 0.463 72 F N -1.217 118.876 119.950 0.238 0.000 2.741 72 F HA 0.897 5.431 4.527 0.010 0.000 0.313 72 F C -0.985 174.914 175.800 0.166 0.000 1.153 72 F CA -0.926 57.230 58.000 0.259 0.000 0.931 72 F CB 1.101 40.257 39.000 0.260 0.000 1.335 72 F HN 0.549 nan 8.300 nan 0.000 0.460 73 S N 1.121 117.031 115.700 0.349 0.000 2.513 73 S HA 0.831 5.308 4.470 0.012 0.000 0.299 73 S C -1.319 173.510 174.600 0.382 0.000 1.087 73 S CA -0.623 57.695 58.200 0.197 0.000 1.012 73 S CB 1.539 64.823 63.200 0.139 0.000 1.044 73 S HN 0.791 nan 8.310 nan 0.000 0.485 74 F N 1.096 121.126 119.950 0.134 0.000 2.664 74 F HA 0.939 5.474 4.527 0.014 0.000 0.317 74 F C -1.538 174.412 175.800 0.249 0.000 1.108 74 F CA -1.582 56.508 58.000 0.151 0.000 0.957 74 F CB 1.052 40.070 39.000 0.030 0.000 1.365 74 F HN 0.557 nan 8.300 nan 0.000 0.475 75 F N 0.946 120.955 119.950 0.098 0.000 2.668 75 F HA 0.835 5.369 4.527 0.012 0.000 0.309 75 F C -1.655 174.233 175.800 0.146 0.000 1.117 75 F CA -1.773 56.225 58.000 -0.004 0.000 0.951 75 F CB 1.912 40.905 39.000 -0.011 0.000 1.323 75 F HN 0.793 nan 8.300 nan 0.000 0.451 76 M N 0.431 120.062 119.600 0.051 0.000 2.572 76 M HA 0.732 5.219 4.480 0.012 0.000 0.299 76 M C -1.928 174.429 176.300 0.095 0.000 1.205 76 M CA -0.621 54.619 55.300 -0.099 0.000 0.876 76 M CB 2.985 35.503 32.600 -0.136 0.000 1.728 76 M HN 0.747 nan 8.290 nan 0.000 0.458 77 E N 0.700 120.947 120.200 0.078 0.000 2.272 77 E HA 0.616 4.973 4.350 0.012 0.000 0.269 77 E C -1.478 175.212 176.600 0.150 0.000 0.877 77 E CA -0.748 55.769 56.400 0.194 0.000 0.755 77 E CB 3.024 32.819 29.700 0.158 0.000 1.192 77 E HN 0.746 nan 8.360 nan 0.000 0.422 78 T N -0.106 114.534 114.554 0.143 0.000 2.933 78 T HA 0.204 4.561 4.350 0.012 0.000 0.305 78 T C 0.586 175.277 174.700 -0.015 0.000 1.092 78 T CA -0.372 61.746 62.100 0.030 0.000 1.008 78 T CB 1.338 70.166 68.868 -0.066 0.000 1.102 78 T HN 0.442 nan 8.240 nan 0.000 0.469 79 S N 2.540 118.231 115.700 -0.015 0.000 2.486 79 S HA 0.452 4.929 4.470 0.012 0.000 0.220 79 S C 1.146 175.723 174.600 -0.038 0.000 1.011 79 S CA 0.158 58.346 58.200 -0.019 0.000 0.921 79 S CB -0.064 63.132 63.200 -0.008 0.000 0.785 79 S HN 0.919 nan 8.310 nan 0.000 0.517 80 A N 2.386 125.175 122.820 -0.051 0.000 2.301 80 A HA 0.503 4.830 4.320 0.012 0.000 0.287 80 A C 0.327 177.848 177.584 -0.104 0.000 1.274 80 A CA -0.637 51.365 52.037 -0.058 0.000 0.865 80 A CB -0.093 18.884 19.000 -0.038 0.000 1.324 80 A HN 0.341 nan 8.150 nan 0.000 0.508 81 N N 0.066 118.708 118.700 -0.096 0.000 2.452 81 N HA 0.155 4.902 4.740 0.012 0.000 0.266 81 N C -1.917 173.471 175.510 -0.203 0.000 1.175 81 N CA -1.590 51.387 53.050 -0.122 0.000 0.945 81 N CB 0.963 39.405 38.487 -0.076 0.000 1.063 81 N HN 0.085 nan 8.380 nan 0.000 0.472 82 P HA -0.234 nan 4.420 nan 0.000 0.219 82 P C 1.154 178.293 177.300 -0.268 0.000 1.158 82 P CA 2.698 65.492 63.100 -0.510 0.000 0.895 82 P CB 0.188 31.678 31.700 -0.349 0.000 0.792 83 K N -0.784 119.537 120.400 -0.130 0.000 2.209 83 K HA 0.067 4.394 4.320 0.012 0.000 0.204 83 K C 1.947 178.529 176.600 -0.030 0.000 1.048 83 K CA 1.804 58.059 56.287 -0.052 0.000 0.940 83 K CB -1.471 31.009 32.500 -0.034 0.000 0.729 83 K HN 0.302 nan 8.250 nan 0.000 0.451 84 A N -0.523 122.268 122.820 -0.048 0.000 2.430 84 A HA 0.684 5.011 4.320 0.012 0.000 0.243 84 A C 1.189 178.779 177.584 0.010 0.000 1.254 84 A CA 0.445 52.474 52.037 -0.014 0.000 0.914 84 A CB -0.115 18.878 19.000 -0.011 0.000 0.998 84 A HN 0.701 nan 8.150 nan 0.000 0.515 85 A N 0.805 123.622 122.820 -0.005 0.000 2.401 85 A HA 0.559 4.886 4.320 0.012 0.000 0.259 85 A C 0.704 178.394 177.584 0.177 0.000 1.103 85 A CA 0.537 52.614 52.037 0.067 0.000 0.789 85 A CB -0.121 18.884 19.000 0.009 0.000 1.035 85 A HN 0.707 nan 8.150 nan 0.000 0.491 86 T N -1.398 113.272 114.554 0.195 0.000 2.940 86 T HA 0.590 4.947 4.350 0.012 0.000 0.288 86 T C -0.138 174.752 174.700 0.317 0.000 1.045 86 T CA -0.455 61.769 62.100 0.207 0.000 1.018 86 T CB 1.886 70.829 68.868 0.124 0.000 1.151 86 T HN 0.502 nan 8.240 nan 0.000 0.529 87 D N -0.498 120.074 120.400 0.286 0.000 2.473 87 D HA 0.359 5.006 4.640 0.012 0.000 0.242 87 D C 1.011 177.493 176.300 0.302 0.000 1.106 87 D CA 0.730 54.827 54.000 0.162 0.000 0.854 87 D CB 1.274 42.045 40.800 -0.049 0.000 1.192 87 D HN 1.036 nan 8.370 nan 0.000 0.503 88 G N 1.040 109.921 108.800 0.135 0.000 2.298 88 G HA2 0.146 4.113 3.960 0.012 0.000 0.309 88 G HA3 0.146 4.113 3.960 0.012 0.000 0.309 88 G C -1.638 173.051 174.900 -0.352 0.000 1.279 88 G CA -0.399 44.711 45.100 0.017 0.000 1.042 88 G HN 0.219 nan 8.290 nan 0.000 0.480 89 L N -2.739 118.326 121.223 -0.264 0.000 2.479 89 L HA 1.036 5.383 4.340 0.012 0.000 0.255 89 L C 0.013 176.731 176.870 -0.253 0.000 1.026 89 L CA -0.245 54.408 54.840 -0.310 0.000 0.842 89 L CB 2.076 43.902 42.059 -0.389 0.000 1.444 89 L HN 1.617 nan 8.230 nan 0.000 0.409 90 T N -2.015 112.441 114.554 -0.164 0.000 2.864 90 T HA 0.684 5.041 4.350 0.012 0.000 0.299 90 T C -1.275 173.556 174.700 0.218 0.000 1.166 90 T CA -0.479 61.614 62.100 -0.011 0.000 1.007 90 T CB 1.835 70.558 68.868 -0.241 0.000 1.219 90 T HN 0.711 nan 8.240 nan 0.000 0.506 91 F N 3.192 123.235 119.950 0.155 0.000 2.493 91 F HA 0.740 5.274 4.527 0.012 0.000 0.329 91 F C -1.489 174.369 175.800 0.098 0.000 1.126 91 F CA -1.302 56.696 58.000 -0.003 0.000 0.937 91 F CB 1.134 40.182 39.000 0.081 0.000 1.146 91 F HN 0.796 nan 8.300 nan 0.000 0.442 92 F N 4.514 123.915 119.950 -0.915 0.000 2.664 92 F HA 0.823 5.356 4.527 0.010 0.000 0.317 92 F C -2.400 173.026 175.800 -0.624 0.000 1.108 92 F CA -1.797 55.851 58.000 -0.587 0.000 0.957 92 F CB 1.366 40.150 39.000 -0.361 0.000 1.365 92 F HN 0.287 nan 8.300 nan 0.000 0.475 93 L N 2.171 123.253 121.223 -0.236 0.000 2.356 93 L HA 0.943 5.290 4.340 0.012 0.000 0.277 93 L C -0.377 176.510 176.870 0.028 0.000 0.996 93 L CA -0.765 53.942 54.840 -0.221 0.000 0.822 93 L CB 1.461 43.439 42.059 -0.134 0.000 1.256 93 L HN 1.116 nan 8.230 nan 0.000 0.413 94 A N 4.265 127.108 122.820 0.039 0.000 2.581 94 A HA 0.894 5.221 4.320 0.012 0.000 0.290 94 A C -2.949 174.687 177.584 0.087 0.000 1.119 94 A CA -1.274 50.837 52.037 0.122 0.000 0.670 94 A CB 1.663 20.794 19.000 0.218 0.000 1.280 94 A HN 0.364 nan 8.150 nan 0.000 0.425 95 P HA 0.193 nan 4.420 nan 0.000 0.268 95 P C -2.161 175.176 177.300 0.063 0.000 1.205 95 P CA -0.704 62.450 63.100 0.089 0.000 0.771 95 P CB 0.223 31.974 31.700 0.086 0.000 0.858 96 P HA -0.196 nan 4.420 nan 0.000 0.217 96 P C 0.742 178.045 177.300 0.006 0.000 1.148 96 P CA 1.713 64.823 63.100 0.017 0.000 0.828 96 P CB -0.164 31.544 31.700 0.013 0.000 0.783 97 D N -1.656 118.751 120.400 0.013 0.000 2.325 97 D HA -0.007 4.640 4.640 0.012 0.000 0.225 97 D C -0.029 176.280 176.300 0.015 0.000 1.096 97 D CA -0.055 53.948 54.000 0.005 0.000 0.844 97 D CB -0.927 39.871 40.800 -0.003 0.000 0.925 97 D HN 0.104 nan 8.370 nan 0.000 0.513 98 S N 1.214 116.933 115.700 0.031 0.000 2.560 98 S HA 0.298 4.775 4.470 0.012 0.000 0.284 98 S C -1.931 172.679 174.600 0.016 0.000 1.327 98 S CA -0.936 57.283 58.200 0.031 0.000 1.055 98 S CB 0.820 64.048 63.200 0.047 0.000 0.868 98 S HN 0.126 nan 8.310 nan 0.000 0.506 99 P HA 0.350 nan 4.420 nan 0.000 0.283 99 P C -0.662 176.625 177.300 -0.021 0.000 1.278 99 P CA -1.018 62.080 63.100 -0.003 0.000 0.834 99 P CB 0.637 32.337 31.700 -0.000 0.000 1.150 100 L N 1.386 122.597 121.223 -0.019 0.000 2.462 100 L HA 0.181 4.528 4.340 0.012 0.000 0.272 100 L C 1.020 177.868 176.870 -0.037 0.000 1.166 100 L CA 0.428 55.247 54.840 -0.035 0.000 0.880 100 L CB -0.428 41.624 42.059 -0.011 0.000 1.142 100 L HN 0.329 nan 8.230 nan 0.000 0.473 101 R N 3.238 123.697 120.500 -0.068 0.000 1.832 101 R HA 0.455 4.802 4.340 0.012 0.000 0.134 101 R C -0.260 176.022 176.300 -0.029 0.000 0.929 101 R CA -0.200 55.870 56.100 -0.050 0.000 1.715 101 R CB 0.124 30.373 30.300 -0.085 0.000 1.392 101 R HN 0.735 nan 8.270 nan 0.000 0.655 102 R N -0.083 120.403 120.500 -0.024 0.000 2.349 102 R HA 0.520 4.867 4.340 0.012 0.000 0.299 102 R C -0.547 175.810 176.300 0.095 0.000 1.027 102 R CA -0.133 55.981 56.100 0.024 0.000 0.958 102 R CB 1.259 31.534 30.300 -0.043 0.000 1.047 102 R HN 0.618 nan 8.270 nan 0.000 0.468 103 A N 3.063 125.945 122.820 0.103 0.000 2.768 103 A HA 0.667 4.994 4.320 0.012 0.000 0.239 103 A C 0.869 178.512 177.584 0.098 0.000 1.794 103 A CA 0.258 52.349 52.037 0.091 0.000 0.853 103 A CB -0.906 18.145 19.000 0.084 0.000 1.725 103 A HN 1.059 nan 8.150 nan 0.000 0.648 104 G N -1.526 107.310 108.800 0.060 0.000 2.556 104 G HA2 -0.026 3.941 3.960 0.012 0.000 0.283 104 G HA3 -0.026 3.941 3.960 0.012 0.000 0.283 104 G C 1.234 175.976 174.900 -0.263 0.000 1.177 104 G CA 0.852 45.951 45.100 -0.002 0.000 0.978 104 G HN 1.952 nan 8.290 nan 0.000 0.554 105 G N -0.906 107.644 108.800 -0.415 0.000 2.776 105 G HA2 0.261 4.228 3.960 0.012 0.000 0.209 105 G HA3 0.261 4.228 3.960 0.012 0.000 0.209 105 G C 1.139 175.456 174.900 -0.971 0.000 1.145 105 G CA 1.403 46.121 45.100 -0.636 0.000 0.791 105 G HN 0.641 nan 8.290 nan 0.000 0.530 106 Y N -1.322 118.771 120.300 -0.346 0.000 2.457 106 Y HA 0.314 4.869 4.550 0.009 0.000 0.263 106 Y C 0.875 176.700 175.900 -0.125 0.000 1.164 106 Y CA -0.948 57.026 58.100 -0.211 0.000 1.274 106 Y CB -0.209 38.185 38.460 -0.110 0.000 1.097 106 Y HN 0.146 nan 8.280 nan 0.000 0.523 107 F N -0.288 119.672 119.950 0.016 0.000 3.093 107 F HA -0.345 4.186 4.527 0.007 0.000 0.283 107 F C 1.705 177.397 175.800 -0.181 0.000 0.848 107 F CA 0.859 58.806 58.000 -0.088 0.000 1.059 107 F CB -1.714 37.212 39.000 -0.123 0.000 1.191 107 F HN 0.271 nan 8.300 nan 0.000 0.514 108 G N -0.334 108.461 108.800 -0.008 0.000 2.196 108 G HA2 -0.359 3.608 3.960 0.012 0.000 0.268 108 G HA3 -0.359 3.608 3.960 0.012 0.000 0.268 108 G C 0.775 175.521 174.900 -0.257 0.000 0.975 108 G CA 0.631 45.677 45.100 -0.092 0.000 0.648 108 G HN 0.544 nan 8.290 nan 0.000 0.538 109 L N -2.020 118.941 121.223 -0.438 0.000 2.470 109 L HA 0.451 4.798 4.340 0.012 0.000 0.219 109 L C 0.824 177.103 176.870 -0.985 0.000 1.071 109 L CA 0.177 54.500 54.840 -0.862 0.000 0.850 109 L CB 0.051 41.290 42.059 -1.365 0.000 1.040 109 L HN 0.140 nan 8.230 nan 0.000 0.475 110 F N -1.064 118.730 119.950 -0.260 0.000 2.579 110 F HA 0.395 4.930 4.527 0.013 0.000 0.324 110 F C 1.065 176.724 175.800 -0.236 0.000 1.058 110 F CA -0.988 56.785 58.000 -0.378 0.000 0.944 110 F CB 0.509 39.234 39.000 -0.458 0.000 1.245 110 F HN -0.272 nan 8.300 nan 0.000 0.477 111 N N 0.264 119.007 118.700 0.072 0.000 2.251 111 N HA 0.025 4.772 4.740 0.012 0.000 0.181 111 N C -0.291 174.939 175.510 -0.466 0.000 1.019 111 N CA 1.161 54.141 53.050 -0.117 0.000 0.862 111 N CB -0.249 38.249 38.487 0.020 0.000 0.992 111 N HN 0.848 nan 8.380 nan 0.000 0.429 112 D N -3.300 116.848 120.400 -0.419 0.000 3.103 112 D HA 0.101 4.748 4.640 0.012 0.000 0.337 112 D C 0.501 176.599 176.300 -0.337 0.000 1.356 112 D CA -0.325 53.342 54.000 -0.556 0.000 0.951 112 D CB 0.130 40.780 40.800 -0.251 0.000 1.438 112 D HN -0.067 nan 8.370 nan 0.000 0.562 113 T N -4.156 110.256 114.554 -0.236 0.000 3.055 113 T HA 0.228 4.585 4.350 0.012 0.000 0.265 113 T C 1.091 175.688 174.700 -0.171 0.000 1.111 113 T CA 0.753 62.682 62.100 -0.285 0.000 1.118 113 T CB -0.791 67.947 68.868 -0.217 0.000 0.909 113 T HN 0.668 nan 8.240 nan 0.000 0.501 114 K N 0.675 121.026 120.400 -0.080 0.000 2.412 114 K HA 0.457 4.784 4.320 0.012 0.000 0.281 114 K C 0.590 177.182 176.600 -0.013 0.000 1.027 114 K CA -0.451 55.818 56.287 -0.030 0.000 0.989 114 K CB -0.869 31.627 32.500 -0.006 0.000 0.935 114 K HN 0.523 nan 8.250 nan 0.000 0.475 118 S N 1.412 117.124 115.700 0.019 0.000 2.547 118 S HA -0.123 4.354 4.470 0.012 0.000 0.235 118 S C 1.702 176.319 174.600 0.028 0.000 0.980 118 S CA 1.303 59.529 58.200 0.044 0.000 0.941 118 S CB 0.070 63.286 63.200 0.026 0.000 0.763 118 S HN 0.310 nan 8.310 nan 0.000 0.532 119 S N -0.258 115.408 115.700 -0.057 0.000 2.522 119 S HA 0.033 4.510 4.470 0.012 0.000 0.227 119 S C 1.336 175.899 174.600 -0.062 0.000 0.986 119 S CA 0.020 58.168 58.200 -0.087 0.000 0.929 119 S CB -0.569 62.531 63.200 -0.166 0.000 0.769 119 S HN 0.597 nan 8.310 nan 0.000 0.529 120 Y N 1.484 121.822 120.300 0.064 0.000 2.200 120 Y HA 0.096 4.644 4.550 -0.002 0.000 0.290 120 Y C 1.522 177.464 175.900 0.070 0.000 1.137 120 Y CA 1.243 59.391 58.100 0.080 0.000 1.163 120 Y CB -0.516 38.043 38.460 0.166 0.000 0.988 120 Y HN 0.374 nan 8.280 nan 0.000 0.518 121 Q N 0.278 120.220 119.800 0.237 0.000 2.463 121 Q HA -0.183 4.164 4.340 0.012 0.000 0.299 121 Q C -0.669 175.430 176.000 0.164 0.000 1.353 121 Q CA 0.797 56.700 55.803 0.167 0.000 0.828 121 Q CB -2.370 26.451 28.738 0.138 0.000 1.157 121 Q HN 0.261 nan 8.270 nan 0.000 0.436 122 T N 0.008 114.675 114.554 0.187 0.000 2.841 122 T HA 0.600 4.957 4.350 0.012 0.000 0.283 122 T C -0.297 174.485 174.700 0.136 0.000 1.000 122 T CA -0.550 61.632 62.100 0.137 0.000 0.977 122 T CB 2.264 71.166 68.868 0.056 0.000 0.979 122 T HN 0.060 nan 8.240 nan 0.000 0.446 123 V N 2.479 122.460 119.914 0.111 0.000 2.419 123 V HA 0.774 4.901 4.120 0.012 0.000 0.287 123 V C -0.208 175.954 176.094 0.114 0.000 1.017 123 V CA -0.655 61.708 62.300 0.104 0.000 0.844 123 V CB 1.117 32.984 31.823 0.074 0.000 1.011 123 V HN 1.115 nan 8.190 nan 0.000 0.429 124 A N 4.436 127.329 122.820 0.122 0.000 2.384 124 A HA 0.950 5.277 4.320 0.012 0.000 0.312 124 A C -1.072 176.571 177.584 0.099 0.000 1.113 124 A CA -0.678 51.428 52.037 0.115 0.000 0.779 124 A CB 2.220 21.247 19.000 0.045 0.000 1.307 124 A HN 0.589 nan 8.150 nan 0.000 0.436 125 V N 2.414 122.402 119.914 0.123 0.000 2.326 125 V HA 0.321 4.448 4.120 0.012 0.000 0.281 125 V C -0.200 175.817 176.094 -0.129 0.000 1.015 125 V CA -0.413 61.902 62.300 0.025 0.000 0.823 125 V CB 0.957 32.883 31.823 0.170 0.000 1.009 125 V HN 1.018 nan 8.190 nan 0.000 0.436 126 E N 4.081 124.083 120.200 -0.329 0.000 2.242 126 E HA 0.623 4.980 4.350 0.012 0.000 0.275 126 E C -1.399 174.754 176.600 -0.744 0.000 1.002 126 E CA -0.651 55.462 56.400 -0.477 0.000 0.841 126 E CB 1.405 30.837 29.700 -0.447 0.000 1.109 126 E HN 0.425 nan 8.360 nan 0.000 0.394 127 F N 1.312 121.044 119.950 -0.365 0.000 2.550 127 F HA 0.191 4.726 4.527 0.014 0.000 0.348 127 F C -0.297 175.494 175.800 -0.014 0.000 1.219 127 F CA -0.963 56.837 58.000 -0.334 0.000 1.203 127 F CB 0.941 39.648 39.000 -0.489 0.000 1.436 127 F HN 0.442 nan 8.300 nan 0.000 0.541 128 D N 1.465 121.897 120.400 0.054 0.000 2.338 128 D HA 0.044 4.691 4.640 0.012 0.000 0.255 128 D C 1.387 177.857 176.300 0.284 0.000 1.237 128 D CA 0.296 54.388 54.000 0.153 0.000 0.883 128 D CB 1.235 41.862 40.800 -0.288 0.000 1.087 128 D HN 0.538 nan 8.370 nan 0.000 0.485 129 T N 1.223 115.993 114.554 0.360 0.000 3.043 129 T HA 0.069 4.426 4.350 0.012 0.000 0.263 129 T C 0.940 175.733 174.700 0.155 0.000 1.094 129 T CA 0.005 62.263 62.100 0.264 0.000 1.127 129 T CB 0.340 69.406 68.868 0.330 0.000 0.905 129 T HN 0.256 nan 8.240 nan 0.000 0.490 130 I N 1.180 121.821 120.570 0.120 0.000 2.498 130 I HA 0.714 4.891 4.170 0.012 0.000 0.290 130 I C 0.318 176.427 176.117 -0.013 0.000 1.032 130 I CA -0.791 60.534 61.300 0.042 0.000 1.073 130 I CB 1.745 39.745 38.000 0.000 0.000 1.251 130 I HN 0.216 nan 8.210 nan 0.000 0.426 131 G N 3.624 112.397 108.800 -0.045 0.000 3.008 131 G HA2 0.571 4.538 3.960 0.012 0.000 0.181 131 G HA3 0.571 4.538 3.960 0.012 0.000 0.181 131 G C -0.732 174.022 174.900 -0.243 0.000 1.309 131 G CA -0.210 44.800 45.100 -0.150 0.000 1.009 131 G HN 0.693 nan 8.290 nan 0.000 0.584 132 S N 0.407 115.951 115.700 -0.261 0.000 2.603 132 S HA 0.350 4.827 4.470 0.012 0.000 0.268 132 S C -1.236 173.297 174.600 -0.110 0.000 1.317 132 S CA -0.590 57.485 58.200 -0.209 0.000 1.012 132 S CB 1.792 64.891 63.200 -0.167 0.000 0.926 132 S HN 0.464 nan 8.310 nan 0.000 0.539 133 P HA 0.023 nan 4.420 nan 0.000 0.233 133 P C 1.335 178.566 177.300 -0.116 0.000 1.167 133 P CA 0.239 63.292 63.100 -0.077 0.000 0.770 133 P CB -0.175 31.502 31.700 -0.039 0.000 0.837 134 V N 0.689 120.510 119.914 -0.154 0.000 2.255 134 V HA -0.169 3.958 4.120 0.012 0.000 0.247 134 V C 1.131 177.012 176.094 -0.355 0.000 1.051 134 V CA 1.614 63.797 62.300 -0.195 0.000 1.018 134 V CB -1.218 30.501 31.823 -0.173 0.000 0.641 134 V HN 0.249 nan 8.190 nan 0.000 0.445 135 N N 0.278 118.635 118.700 -0.572 0.000 2.621 135 N HA 0.295 5.042 4.740 0.012 0.000 0.237 135 N C 0.641 175.478 175.510 -1.123 0.000 0.997 135 N CA -0.301 51.986 53.050 -1.272 0.000 0.918 135 N CB 0.957 38.551 38.487 -1.488 0.000 1.122 135 N HN 0.444 nan 8.380 nan 0.000 0.510 136 F N 1.238 120.746 119.950 -0.736 0.000 2.250 136 F HA -0.113 4.420 4.527 0.009 0.000 0.301 136 F C 1.583 177.235 175.800 -0.247 0.000 1.077 136 F CA 0.529 58.322 58.000 -0.345 0.000 1.348 136 F CB -0.373 38.561 39.000 -0.111 0.000 1.040 136 F HN 0.523 nan 8.300 nan 0.000 0.509 137 W N 0.998 121.897 121.300 -0.668 0.000 2.937 137 W HA 0.262 4.934 4.660 0.020 0.000 0.245 137 W C -0.123 176.258 176.519 -0.230 0.000 1.306 137 W CA -0.328 56.767 57.345 -0.417 0.000 1.470 137 W CB -0.877 28.248 29.460 -0.558 0.000 1.132 137 W HN -0.150 nan 8.180 nan 0.000 0.675 138 D N 0.810 120.875 120.400 -0.558 0.000 2.332 138 D HA 0.301 4.948 4.640 0.012 0.000 0.252 138 D C -2.168 173.896 176.300 -0.393 0.000 1.050 138 D CA -2.081 51.676 54.000 -0.404 0.000 0.970 138 D CB 1.030 41.582 40.800 -0.413 0.000 1.141 138 D HN -0.294 nan 8.370 nan 0.000 0.485 139 P HA 0.201 nan 4.420 nan 0.000 0.274 139 P C 0.226 177.200 177.300 -0.542 0.000 1.256 139 P CA -0.351 62.388 63.100 -0.602 0.000 0.795 139 P CB 0.492 31.529 31.700 -1.106 0.000 1.038 140 G N 0.903 109.556 108.800 -0.245 0.000 3.401 140 G HA2 0.457 4.424 3.960 0.012 0.000 0.251 140 G HA3 0.457 4.424 3.960 0.012 0.000 0.251 140 G C -0.718 174.307 174.900 0.208 0.000 0.960 140 G CA 0.031 45.127 45.100 -0.007 0.000 1.900 140 G HN 0.458 nan 8.290 nan 0.000 0.645 141 F N -3.515 116.465 119.950 0.049 0.000 2.890 141 F HA 0.479 5.014 4.527 0.013 0.000 0.326 141 F C -3.319 172.625 175.800 0.239 0.000 1.143 141 F CA -2.632 55.428 58.000 0.100 0.000 0.906 141 F CB 0.286 39.337 39.000 0.086 0.000 1.303 141 F HN -0.139 nan 8.300 nan 0.000 0.447 142 P HA 0.286 nan 4.420 nan 0.000 0.271 142 P C -1.075 176.583 177.300 0.596 0.000 1.216 142 P CA 0.457 63.758 63.100 0.335 0.000 0.776 142 P CB 0.425 32.177 31.700 0.088 0.000 0.881 143 H N 1.039 120.393 119.070 0.473 0.000 2.948 143 H HA 0.559 5.121 4.556 0.010 0.000 0.315 143 H C -1.050 174.458 175.328 0.299 0.000 1.360 143 H CA -1.143 55.178 56.048 0.455 0.000 1.125 143 H CB 0.706 30.593 29.762 0.209 0.000 1.844 143 H HN 0.314 nan 8.280 nan 0.000 0.529 144 I N -0.716 119.923 120.570 0.115 0.000 2.433 144 I HA 0.868 5.045 4.170 0.012 0.000 0.292 144 I C -0.392 175.679 176.117 -0.077 0.000 1.001 144 I CA -0.673 60.473 61.300 -0.257 0.000 1.119 144 I CB 2.007 39.746 38.000 -0.435 0.000 1.289 144 I HN 0.823 nan 8.210 nan 0.000 0.438 145 G N 5.683 114.397 108.800 -0.143 0.000 2.692 145 G HA2 0.645 4.612 3.960 0.012 0.000 0.291 145 G HA3 0.645 4.612 3.960 0.012 0.000 0.291 145 G C -1.465 173.402 174.900 -0.055 0.000 1.423 145 G CA -0.917 44.176 45.100 -0.012 0.000 0.843 145 G HN 0.649 nan 8.290 nan 0.000 0.486 146 I N 1.287 121.857 120.570 0.001 0.000 2.331 146 I HA 0.291 4.468 4.170 0.012 0.000 0.292 146 I C -0.930 175.211 176.117 0.040 0.000 0.998 146 I CA -0.596 60.718 61.300 0.022 0.000 1.267 146 I CB 1.659 39.682 38.000 0.039 0.000 1.386 146 I HN 0.200 nan 8.210 nan 0.000 0.476 147 D N 6.032 126.467 120.400 0.057 0.000 2.256 147 D HA 0.501 5.148 4.640 0.012 0.000 0.246 147 D C -0.737 175.614 176.300 0.086 0.000 1.042 147 D CA -0.215 53.825 54.000 0.068 0.000 0.841 147 D CB 2.577 43.452 40.800 0.125 0.000 1.223 147 D HN 0.028 nan 8.370 nan 0.000 0.470 148 V N 3.386 123.334 119.914 0.057 0.000 2.419 148 V HA 0.224 4.351 4.120 0.012 0.000 0.287 148 V C 0.139 176.276 176.094 0.072 0.000 1.017 148 V CA -0.907 61.437 62.300 0.073 0.000 0.844 148 V CB 1.013 32.867 31.823 0.051 0.000 1.011 148 V HN 0.557 nan 8.190 nan 0.000 0.429 149 N N 1.163 119.955 118.700 0.155 0.000 2.678 149 N HA -0.212 4.535 4.740 0.012 0.000 0.250 149 N C -0.294 175.248 175.510 0.052 0.000 1.136 149 N CA 1.458 54.649 53.050 0.234 0.000 0.757 149 N CB -0.894 37.722 38.487 0.216 0.000 1.135 149 N HN 0.715 nan 8.380 nan 0.000 0.565 150 c N -1.780 116.651 118.600 -0.282 0.000 3.285 150 c HA 0.399 4.976 4.570 0.012 0.000 0.325 150 c C 1.662 175.115 174.090 -1.061 0.000 1.304 150 c CA -0.552 55.365 56.329 -0.687 0.000 1.319 150 c CB 1.696 44.029 42.510 -0.294 0.000 1.640 150 c HN 0.099 nan 8.230 nan 0.000 0.477 151 V N 2.403 121.591 119.914 -1.210 0.000 3.305 151 V HA 0.094 4.221 4.120 0.012 0.000 0.269 151 V C 0.983 176.860 176.094 -0.362 0.000 1.157 151 V CA 1.485 63.292 62.300 -0.821 0.000 1.157 151 V CB -0.669 30.660 31.823 -0.824 0.000 0.772 151 V HN 0.686 nan 8.190 nan 0.000 0.498 152 K N 1.644 121.866 120.400 -0.296 0.000 2.267 152 K HA 0.317 4.644 4.320 0.012 0.000 0.282 152 K C 0.215 176.790 176.600 -0.042 0.000 1.078 152 K CA -0.098 56.136 56.287 -0.088 0.000 0.903 152 K CB 1.027 33.483 32.500 -0.072 0.000 1.111 152 K HN 0.299 nan 8.250 nan 0.000 0.475 153 S N 2.981 118.698 115.700 0.028 0.000 2.549 153 S HA 0.012 4.489 4.470 0.012 0.000 0.283 153 S C 1.607 176.220 174.600 0.022 0.000 1.320 153 S CA -0.458 57.764 58.200 0.037 0.000 1.058 153 S CB 0.266 63.514 63.200 0.080 0.000 0.882 153 S HN 0.657 nan 8.310 nan 0.000 0.498 154 I N -0.548 120.035 120.570 0.021 0.000 3.444 154 I HA 0.211 4.388 4.170 0.012 0.000 0.287 154 I C 0.403 176.536 176.117 0.027 0.000 1.302 154 I CA 0.424 61.736 61.300 0.020 0.000 1.368 154 I CB -0.185 37.828 38.000 0.022 0.000 1.048 154 I HN 0.415 nan 8.210 nan 0.000 0.487 155 N N 0.861 119.581 118.700 0.033 0.000 3.134 155 N HA 0.642 5.389 4.740 0.012 0.000 0.235 155 N C -1.760 173.782 175.510 0.054 0.000 1.092 155 N CA 0.138 53.211 53.050 0.039 0.000 1.038 155 N CB 1.867 40.376 38.487 0.037 0.000 1.684 155 N HN 0.315 nan 8.380 nan 0.000 0.551 156 A N 1.441 124.303 122.820 0.069 0.000 2.583 156 A HA 0.853 5.180 4.320 0.012 0.000 0.289 156 A C -1.469 176.205 177.584 0.151 0.000 1.151 156 A CA -0.487 51.621 52.037 0.118 0.000 0.695 156 A CB 1.808 20.877 19.000 0.115 0.000 1.290 156 A HN 0.553 nan 8.150 nan 0.000 0.419 157 E N 0.067 120.405 120.200 0.230 0.000 2.390 157 E HA 0.311 4.668 4.350 0.012 0.000 0.277 157 E C -1.071 175.785 176.600 0.426 0.000 0.939 157 E CA -0.781 55.773 56.400 0.257 0.000 0.769 157 E CB 2.179 31.974 29.700 0.159 0.000 1.251 157 E HN 0.666 nan 8.360 nan 0.000 0.450 158 R N 2.039 122.783 120.500 0.406 0.000 2.522 158 R HA 0.044 4.391 4.340 0.012 0.000 0.284 158 R C -1.142 175.437 176.300 0.464 0.000 1.032 158 R CA 0.180 56.544 56.100 0.440 0.000 1.049 158 R CB 0.429 30.690 30.300 -0.065 0.000 0.956 158 R HN 0.335 nan 8.270 nan 0.000 0.422 159 W N 5.830 127.332 121.300 0.337 0.000 2.619 159 W HA 0.312 4.979 4.660 0.012 0.000 0.327 159 W C -1.280 175.395 176.519 0.260 0.000 1.027 159 W CA -1.291 56.216 57.345 0.270 0.000 1.233 159 W CB 1.156 30.774 29.460 0.263 0.000 1.370 159 W HN 0.489 nan 8.180 nan 0.000 0.453 160 N N 6.474 125.261 118.700 0.145 0.000 3.034 160 N HA 0.026 4.773 4.740 0.012 0.000 0.265 160 N C -0.089 175.230 175.510 -0.318 0.000 1.166 160 N CA -0.175 52.835 53.050 -0.066 0.000 1.081 160 N CB 0.601 39.114 38.487 0.043 0.000 1.378 160 N HN 0.473 nan 8.380 nan 0.000 0.520 161 K N 1.001 120.924 120.400 -0.796 0.000 2.561 161 K HA 0.042 4.369 4.320 0.012 0.000 0.280 161 K C -0.277 176.196 176.600 -0.210 0.000 0.975 161 K CA 0.299 56.097 56.287 -0.816 0.000 1.024 161 K CB 0.930 32.854 32.500 -0.960 0.000 0.883 161 K HN 0.244 nan 8.250 nan 0.000 0.496 162 R N 2.072 122.523 120.500 -0.082 0.000 2.750 162 R HA 0.372 4.719 4.340 0.012 0.000 0.281 162 R C -1.155 175.177 176.300 0.052 0.000 0.972 162 R CA -0.923 55.175 56.100 -0.003 0.000 0.912 162 R CB 1.234 31.396 30.300 -0.231 0.000 1.187 162 R HN 0.534 nan 8.270 nan 0.000 0.464 163 Y N -0.274 120.041 120.300 0.024 0.000 2.587 163 Y HA 0.660 5.217 4.550 0.012 0.000 0.337 163 Y C 0.720 176.668 175.900 0.080 0.000 1.065 163 Y CA -0.283 57.864 58.100 0.078 0.000 1.126 163 Y CB 2.466 40.958 38.460 0.052 0.000 1.279 163 Y HN 0.864 nan 8.280 nan 0.000 0.489 164 G N 0.478 109.444 108.800 0.277 0.000 2.675 164 G HA2 -0.193 3.774 3.960 0.012 0.000 0.686 164 G HA3 -0.193 3.774 3.960 0.012 0.000 0.686 164 G C 0.023 175.020 174.900 0.161 0.000 1.215 164 G CA -0.378 44.845 45.100 0.205 0.000 0.777 164 G HN 0.880 nan 8.290 nan 0.000 0.638 165 L N 0.847 122.098 121.223 0.047 0.000 2.187 165 L HA -0.094 4.253 4.340 0.012 0.000 0.213 165 L C 2.662 179.435 176.870 -0.161 0.000 1.100 165 L CA 2.069 56.749 54.840 -0.267 0.000 0.765 165 L CB -0.166 41.661 42.059 -0.386 0.000 0.904 165 L HN 0.790 nan 8.230 nan 0.000 0.437 166 N N -1.113 117.552 118.700 -0.058 0.000 2.515 166 N HA -0.147 4.600 4.740 0.012 0.000 0.185 166 N C 0.067 175.572 175.510 -0.009 0.000 1.109 166 N CA 0.544 53.571 53.050 -0.038 0.000 0.903 166 N CB -0.576 37.898 38.487 -0.022 0.000 0.969 166 N HN 0.432 nan 8.380 nan 0.000 0.450 167 N N 0.429 119.141 118.700 0.021 0.000 2.699 167 N HA 0.141 4.889 4.740 0.012 0.000 0.317 167 N C -1.056 174.532 175.510 0.130 0.000 1.661 167 N CA -0.294 52.792 53.050 0.060 0.000 0.979 167 N CB 1.510 40.012 38.487 0.025 0.000 1.329 167 N HN -0.061 nan 8.380 nan 0.000 0.497 168 V N 1.205 121.157 119.914 0.062 0.000 2.655 168 V HA 0.462 4.589 4.120 0.012 0.000 0.300 168 V C 0.080 176.145 176.094 -0.049 0.000 1.044 168 V CA -0.107 62.194 62.300 0.003 0.000 1.095 168 V CB 0.532 32.339 31.823 -0.026 0.000 0.952 168 V HN 0.370 nan 8.190 nan 0.000 0.485 169 A N 5.480 128.091 122.820 -0.348 0.000 2.324 169 A HA 0.605 4.932 4.320 0.012 0.000 0.330 169 A C -0.195 177.140 177.584 -0.416 0.000 1.165 169 A CA -0.750 50.938 52.037 -0.581 0.000 0.813 169 A CB 0.512 18.879 19.000 -1.055 0.000 1.197 169 A HN 0.935 nan 8.150 nan 0.000 0.484 170 N N 0.814 119.315 118.700 -0.332 0.000 2.444 170 N HA 0.504 5.251 4.740 0.012 0.000 0.262 170 N C -1.120 174.216 175.510 -0.289 0.000 0.974 170 N CA -0.384 52.525 53.050 -0.234 0.000 0.933 170 N CB 1.735 40.136 38.487 -0.144 0.000 1.137 170 N HN 0.388 nan 8.380 nan 0.000 0.498 171 V N 1.744 121.409 119.914 -0.415 0.000 2.667 171 V HA 0.444 4.571 4.120 0.012 0.000 0.308 171 V C -0.188 175.688 176.094 -0.364 0.000 1.048 171 V CA -0.621 61.386 62.300 -0.490 0.000 0.928 171 V CB 1.818 33.040 31.823 -1.003 0.000 1.004 171 V HN 0.684 nan 8.190 nan 0.000 0.444 172 E N 3.439 123.529 120.200 -0.183 0.000 2.274 172 E HA 0.608 4.965 4.350 0.012 0.000 0.269 172 E C -1.832 174.761 176.600 -0.012 0.000 0.891 172 E CA -0.483 55.874 56.400 -0.071 0.000 0.784 172 E CB 1.635 31.309 29.700 -0.043 0.000 1.225 172 E HN 0.662 nan 8.360 nan 0.000 0.412 173 I N 6.053 126.640 120.570 0.029 0.000 2.474 173 I HA 0.552 4.729 4.170 0.012 0.000 0.294 173 I C -0.353 175.811 176.117 0.079 0.000 1.005 173 I CA -1.090 60.259 61.300 0.082 0.000 1.113 173 I CB 1.848 39.928 38.000 0.134 0.000 1.289 173 I HN 0.579 nan 8.210 nan 0.000 0.436 174 I N 5.024 125.602 120.570 0.012 0.000 2.722 174 I HA 0.487 4.664 4.170 0.012 0.000 0.295 174 I C -2.182 173.809 176.117 -0.209 0.000 1.161 174 I CA -0.659 60.572 61.300 -0.114 0.000 1.032 174 I CB 2.553 40.494 38.000 -0.098 0.000 1.244 174 I HN 0.605 nan 8.210 nan 0.000 0.421 175 Y N 6.027 125.940 120.300 -0.645 0.000 2.332 175 Y HA 0.438 4.995 4.550 0.012 0.000 0.326 175 Y C -0.910 174.729 175.900 -0.435 0.000 0.978 175 Y CA -0.552 57.175 58.100 -0.622 0.000 1.205 175 Y CB 1.267 39.072 38.460 -1.091 0.000 1.131 175 Y HN 0.683 nan 8.280 nan 0.000 0.462 176 E N 5.035 124.776 120.200 -0.764 0.000 2.046 176 E HA 0.436 4.793 4.350 0.012 0.000 0.279 176 E C 0.292 176.429 176.600 -0.771 0.000 0.989 176 E CA 0.163 56.216 56.400 -0.579 0.000 0.798 176 E CB 1.353 30.845 29.700 -0.347 0.000 1.086 176 E HN 0.979 nan 8.360 nan 0.000 0.399 177 A N 3.465 125.925 122.820 -0.600 0.000 1.940 177 A HA -0.239 4.088 4.320 0.012 0.000 0.219 177 A C 2.119 179.567 177.584 -0.227 0.000 1.176 177 A CA 2.152 53.962 52.037 -0.380 0.000 0.631 177 A CB -0.568 18.370 19.000 -0.103 0.000 0.814 177 A HN 0.710 nan 8.150 nan 0.000 0.446 178 S N 0.281 115.871 115.700 -0.183 0.000 2.383 178 S HA -0.151 4.326 4.470 0.012 0.000 0.229 178 S C 1.773 176.301 174.600 -0.120 0.000 1.030 178 S CA 1.705 59.836 58.200 -0.116 0.000 1.002 178 S CB -0.750 62.395 63.200 -0.092 0.000 0.829 178 S HN 1.048 nan 8.310 nan 0.000 0.467 179 S N 0.528 116.127 115.700 -0.169 0.000 2.557 179 S HA 0.286 4.763 4.470 0.012 0.000 0.223 179 S C 0.312 174.817 174.600 -0.159 0.000 0.969 179 S CA -0.491 57.625 58.200 -0.140 0.000 0.927 179 S CB -0.318 62.805 63.200 -0.129 0.000 0.806 179 S HN 0.365 nan 8.310 nan 0.000 0.489 180 K N 0.797 121.062 120.400 -0.225 0.000 2.975 180 K HA -0.138 4.189 4.320 0.012 0.000 0.257 180 K C -0.732 175.793 176.600 -0.126 0.000 1.005 180 K CA 1.050 57.238 56.287 -0.166 0.000 0.738 180 K CB -3.215 29.282 32.500 -0.006 0.000 1.236 180 K HN 0.559 nan 8.250 nan 0.000 0.483 181 T N 1.556 115.948 114.554 -0.270 0.000 2.744 181 T HA 0.416 4.773 4.350 0.012 0.000 0.291 181 T C 0.100 174.748 174.700 -0.087 0.000 0.957 181 T CA -0.723 61.294 62.100 -0.139 0.000 1.002 181 T CB 1.137 69.922 68.868 -0.138 0.000 0.919 181 T HN 0.188 nan 8.240 nan 0.000 0.468 182 L N 4.773 126.050 121.223 0.091 0.000 2.277 182 L HA 0.463 4.810 4.340 0.012 0.000 0.284 182 L C -0.195 176.714 176.870 0.065 0.000 1.028 182 L CA 0.082 55.018 54.840 0.160 0.000 0.835 182 L CB 0.640 42.835 42.059 0.227 0.000 1.215 182 L HN 0.584 nan 8.230 nan 0.000 0.425 183 T N 4.159 118.728 114.554 0.025 0.000 2.823 183 T HA 0.856 5.213 4.350 0.012 0.000 0.279 183 T C -0.491 174.226 174.700 0.028 0.000 0.998 183 T CA -0.451 61.657 62.100 0.013 0.000 0.994 183 T CB 1.581 70.439 68.868 -0.016 0.000 0.960 183 T HN 0.711 nan 8.240 nan 0.000 0.448 184 A N 2.425 125.259 122.820 0.023 0.000 2.374 184 A HA 0.815 5.143 4.320 0.012 0.000 0.305 184 A C -0.240 177.348 177.584 0.006 0.000 1.053 184 A CA -0.866 51.189 52.037 0.030 0.000 0.726 184 A CB 1.199 20.216 19.000 0.029 0.000 1.229 184 A HN 0.886 nan 8.150 nan 0.000 0.431 185 S N 1.835 117.537 115.700 0.004 0.000 2.547 185 S HA 0.727 5.204 4.470 0.012 0.000 0.281 185 S C -0.962 173.618 174.600 -0.033 0.000 1.118 185 S CA -0.594 57.598 58.200 -0.013 0.000 0.947 185 S CB 1.264 64.454 63.200 -0.018 0.000 1.053 185 S HN 1.145 nan 8.310 nan 0.000 0.482 186 L N 2.424 123.620 121.223 -0.045 0.000 2.322 186 L HA 0.805 5.152 4.340 0.012 0.000 0.281 186 L C -1.125 175.658 176.870 -0.145 0.000 1.014 186 L CA 0.028 54.798 54.840 -0.118 0.000 0.815 186 L CB 2.011 43.992 42.059 -0.129 0.000 1.247 186 L HN 0.915 nan 8.230 nan 0.000 0.421 187 T N 2.957 117.379 114.554 -0.221 0.000 2.916 187 T HA 0.410 4.767 4.350 0.012 0.000 0.298 187 T C -1.381 173.182 174.700 -0.227 0.000 1.031 187 T CA -0.237 61.771 62.100 -0.153 0.000 0.993 187 T CB 0.981 69.807 68.868 -0.070 0.000 1.045 187 T HN 0.256 nan 8.240 nan 0.000 0.454 188 Y N 4.229 124.539 120.300 0.017 0.000 2.434 188 Y HA 0.278 4.835 4.550 0.012 0.000 0.341 188 Y C -1.377 174.522 175.900 -0.001 0.000 0.965 188 Y CA -2.324 55.779 58.100 0.006 0.000 1.205 188 Y CB 1.260 39.742 38.460 0.037 0.000 1.121 188 Y HN 0.451 nan 8.280 nan 0.000 0.507 189 P HA -0.190 nan 4.420 nan 0.000 0.222 189 P C 1.423 178.762 177.300 0.064 0.000 1.147 189 P CA 1.628 64.765 63.100 0.062 0.000 0.790 189 P CB 0.343 32.059 31.700 0.026 0.000 0.780 190 S N 1.947 117.694 115.700 0.080 0.000 2.351 190 S HA -0.206 4.271 4.470 0.012 0.000 0.220 190 S C 1.541 176.163 174.600 0.037 0.000 1.035 190 S CA 1.984 60.211 58.200 0.044 0.000 1.031 190 S CB -1.419 61.798 63.200 0.028 0.000 0.928 190 S HN 0.262 nan 8.310 nan 0.000 0.433 191 D N -0.979 119.451 120.400 0.051 0.000 2.433 191 D HA 0.202 4.849 4.640 0.012 0.000 0.211 191 D C 0.462 176.796 176.300 0.057 0.000 1.114 191 D CA -0.023 54.001 54.000 0.040 0.000 0.837 191 D CB -0.498 40.315 40.800 0.022 0.000 0.984 191 D HN 0.519 nan 8.370 nan 0.000 0.505 192 Q N -0.653 119.197 119.800 0.082 0.000 2.493 192 Q HA -0.122 4.225 4.340 0.012 0.000 0.278 192 Q C -0.817 175.242 176.000 0.097 0.000 1.198 192 Q CA 0.815 56.665 55.803 0.078 0.000 0.880 192 Q CB -2.288 26.477 28.738 0.046 0.000 1.260 192 Q HN 0.289 nan 8.270 nan 0.000 0.470 193 T N 0.253 114.901 114.554 0.157 0.000 2.884 193 T HA 0.419 4.776 4.350 0.012 0.000 0.298 193 T C -0.124 174.679 174.700 0.172 0.000 0.998 193 T CA 0.081 62.288 62.100 0.179 0.000 1.124 193 T CB 1.462 70.485 68.868 0.258 0.000 0.931 193 T HN 0.197 nan 8.240 nan 0.000 0.531 194 S N 2.766 118.539 115.700 0.123 0.000 2.571 194 S HA 0.740 5.217 4.470 0.012 0.000 0.284 194 S C -0.800 173.850 174.600 0.085 0.000 1.128 194 S CA -0.920 57.329 58.200 0.081 0.000 0.970 194 S CB 0.328 63.554 63.200 0.044 0.000 1.039 194 S HN 0.665 nan 8.310 nan 0.000 0.485 195 I N 0.782 121.396 120.570 0.074 0.000 2.892 195 I HA 0.892 5.069 4.170 0.012 0.000 0.306 195 I C -0.549 175.590 176.117 0.037 0.000 1.078 195 I CA -0.714 60.633 61.300 0.078 0.000 1.032 195 I CB 2.263 40.343 38.000 0.132 0.000 1.229 195 I HN 0.479 nan 8.210 nan 0.000 0.435 196 S N 1.895 117.617 115.700 0.037 0.000 2.607 196 S HA 0.862 5.339 4.470 0.012 0.000 0.273 196 S C -0.854 173.759 174.600 0.021 0.000 1.148 196 S CA -0.653 57.557 58.200 0.017 0.000 0.833 196 S CB 2.465 65.674 63.200 0.013 0.000 1.130 196 S HN 0.837 nan 8.310 nan 0.000 0.470 197 V N -1.194 118.725 119.914 0.009 0.000 3.087 197 V HA 0.971 5.098 4.120 0.012 0.000 0.306 197 V C -0.934 175.168 176.094 0.013 0.000 1.187 197 V CA -0.573 61.736 62.300 0.014 0.000 0.999 197 V CB 1.611 33.434 31.823 0.001 0.000 1.049 197 V HN 0.835 nan 8.190 nan 0.000 0.431 198 T N 1.409 115.974 114.554 0.019 0.000 2.942 198 T HA 0.764 5.121 4.350 0.012 0.000 0.327 198 T C -0.794 173.921 174.700 0.025 0.000 1.360 198 T CA -0.494 61.617 62.100 0.019 0.000 1.055 198 T CB 1.945 70.817 68.868 0.007 0.000 1.261 198 T HN 1.020 nan 8.240 nan 0.000 0.485 199 S N 1.094 116.814 115.700 0.033 0.000 2.570 199 S HA 0.619 5.096 4.470 0.012 0.000 0.270 199 S C -1.177 173.450 174.600 0.044 0.000 1.149 199 S CA -0.746 57.476 58.200 0.037 0.000 0.837 199 S CB 1.279 64.506 63.200 0.045 0.000 1.124 199 S HN 0.624 nan 8.310 nan 0.000 0.465 200 I N 2.265 122.857 120.570 0.036 0.000 2.307 200 I HA 0.507 4.684 4.170 0.012 0.000 0.289 200 I C -0.758 175.394 176.117 0.058 0.000 1.021 200 I CA -0.490 60.833 61.300 0.038 0.000 1.224 200 I CB 1.294 39.302 38.000 0.013 0.000 1.376 200 I HN 0.257 nan 8.210 nan 0.000 0.470 201 V N 6.897 126.875 119.914 0.106 0.000 2.638 201 V HA 0.353 4.480 4.120 0.012 0.000 0.306 201 V C -0.843 175.326 176.094 0.124 0.000 1.052 201 V CA -0.488 61.869 62.300 0.095 0.000 0.885 201 V CB 2.301 34.173 31.823 0.081 0.000 0.999 201 V HN 0.682 nan 8.190 nan 0.000 0.424 202 D N 5.808 126.238 120.400 0.050 0.000 2.456 202 D HA 0.138 4.785 4.640 0.012 0.000 0.219 202 D C 0.845 177.114 176.300 -0.051 0.000 1.126 202 D CA -0.431 53.581 54.000 0.020 0.000 0.890 202 D CB 1.633 42.417 40.800 -0.027 0.000 1.025 202 D HN 0.471 nan 8.370 nan 0.000 0.511 203 L N 4.350 125.537 121.223 -0.060 0.000 2.127 203 L HA -0.143 4.204 4.340 0.012 0.000 0.211 203 L C 2.435 179.143 176.870 -0.270 0.000 1.089 203 L CA 1.413 56.167 54.840 -0.144 0.000 0.757 203 L CB -0.672 41.264 42.059 -0.206 0.000 0.899 203 L HN 0.423 nan 8.230 nan 0.000 0.434 204 K N 0.362 120.511 120.400 -0.419 0.000 2.211 204 K HA -0.186 4.141 4.320 0.012 0.000 0.204 204 K C 1.232 177.359 176.600 -0.788 0.000 1.047 204 K CA 1.570 57.272 56.287 -0.974 0.000 0.935 204 K CB 0.083 32.100 32.500 -0.805 0.000 0.728 204 K HN 0.584 nan 8.250 nan 0.000 0.452 205 E N -0.495 119.484 120.200 -0.369 0.000 2.496 205 E HA 0.085 4.443 4.350 0.012 0.000 0.200 205 E C 0.883 177.428 176.600 -0.092 0.000 1.016 205 E CA -0.105 56.170 56.400 -0.208 0.000 0.962 205 E CB 0.362 29.979 29.700 -0.138 0.000 1.071 205 E HN 0.340 nan 8.360 nan 0.000 0.457 206 I N -0.173 120.350 120.570 -0.078 0.000 4.046 206 I HA 0.139 4.316 4.170 0.012 0.000 0.285 206 I C 0.575 176.732 176.117 0.066 0.000 1.183 206 I CA -0.158 61.146 61.300 0.007 0.000 1.337 206 I CB 0.483 38.489 38.000 0.010 0.000 1.478 206 I HN 0.021 nan 8.210 nan 0.000 0.452 207 L N 2.926 124.196 121.223 0.077 0.000 2.344 207 L HA 0.472 4.819 4.340 0.012 0.000 0.272 207 L C -2.351 174.752 176.870 0.388 0.000 1.035 207 L CA -1.813 53.141 54.840 0.189 0.000 0.807 207 L CB 0.502 42.666 42.059 0.175 0.000 1.237 207 L HN -0.149 nan 8.230 nan 0.000 0.442 208 P HA 0.130 nan 4.420 nan 0.000 0.277 208 P C -0.153 177.383 177.300 0.394 0.000 1.271 208 P CA -0.409 62.925 63.100 0.390 0.000 0.795 208 P CB 0.903 32.747 31.700 0.240 0.000 1.101 209 E N -0.510 119.723 120.200 0.055 0.000 2.160 209 E HA -0.143 4.214 4.350 0.012 0.000 0.195 209 E C -0.177 176.348 176.600 -0.126 0.000 0.991 209 E CA 1.435 57.598 56.400 -0.395 0.000 0.810 209 E CB -0.088 29.304 29.700 -0.515 0.000 0.742 209 E HN 0.467 nan 8.360 nan 0.000 0.466 210 W N 0.764 122.094 121.300 0.050 0.000 2.471 210 W HA 0.359 5.025 4.660 0.010 0.000 0.318 210 W C -0.313 176.237 176.519 0.052 0.000 1.034 210 W CA -0.745 56.635 57.345 0.058 0.000 1.224 210 W CB 1.218 30.667 29.460 -0.019 0.000 1.335 210 W HN -0.258 nan 8.180 nan 0.000 0.452 211 V N 0.155 120.203 119.914 0.223 0.000 3.158 211 V HA 0.874 5.001 4.120 0.012 0.000 0.311 211 V C -0.253 175.866 176.094 0.042 0.000 1.181 211 V CA -1.352 61.014 62.300 0.109 0.000 1.054 211 V CB 1.474 33.325 31.823 0.048 0.000 1.085 211 V HN 0.448 nan 8.190 nan 0.000 0.446 212 S N 0.374 116.039 115.700 -0.059 0.000 2.532 212 S HA 0.887 5.364 4.470 0.012 0.000 0.301 212 S C -0.420 173.977 174.600 -0.338 0.000 1.083 212 S CA -0.268 57.850 58.200 -0.136 0.000 1.025 212 S CB 1.403 64.532 63.200 -0.118 0.000 1.056 212 S HN 2.110 nan 8.310 nan 0.000 0.494 213 V N -0.483 119.209 119.914 -0.371 0.000 2.630 213 V HA 1.049 5.176 4.120 0.012 0.000 0.305 213 V C 0.444 176.188 176.094 -0.584 0.000 1.046 213 V CA 0.201 62.147 62.300 -0.589 0.000 0.934 213 V CB 0.658 32.172 31.823 -0.514 0.000 1.003 213 V HN 1.507 nan 8.190 nan 0.000 0.451 214 G N 2.060 110.153 108.800 -1.178 0.000 2.341 214 G HA2 0.609 4.577 3.960 0.012 0.000 0.299 214 G HA3 0.609 4.577 3.960 0.012 0.000 0.299 214 G C -1.887 172.197 174.900 -1.359 0.000 1.274 214 G CA -0.740 43.678 45.100 -1.135 0.000 0.853 214 G HN 0.716 nan 8.290 nan 0.000 0.493 215 F N 0.330 119.997 119.950 -0.471 0.000 2.611 215 F HA 0.810 5.345 4.527 0.013 0.000 0.324 215 F C 0.535 176.380 175.800 0.074 0.000 1.061 215 F CA -0.477 57.387 58.000 -0.225 0.000 0.954 215 F CB 2.794 41.528 39.000 -0.444 0.000 1.301 215 F HN 0.687 nan 8.300 nan 0.000 0.482 216 S N -0.109 115.721 115.700 0.216 0.000 2.556 216 S HA 0.934 5.411 4.470 0.012 0.000 0.271 216 S C -0.977 173.619 174.600 -0.006 0.000 1.135 216 S CA -0.742 57.496 58.200 0.063 0.000 0.858 216 S CB 1.885 65.025 63.200 -0.099 0.000 1.114 216 S HN 1.175 nan 8.310 nan 0.000 0.468 217 G N 0.601 109.408 108.800 0.011 0.000 2.731 217 G HA2 0.673 4.640 3.960 0.012 0.000 0.298 217 G HA3 0.673 4.640 3.960 0.012 0.000 0.298 217 G C -0.948 173.999 174.900 0.078 0.000 1.424 217 G CA -0.403 44.695 45.100 -0.002 0.000 1.029 217 G HN 1.482 nan 8.290 nan 0.000 0.518 218 S N -0.141 115.615 115.700 0.094 0.000 2.618 218 S HA 0.911 5.388 4.470 0.012 0.000 0.277 218 S C -0.696 174.015 174.600 0.185 0.000 1.138 218 S CA -0.752 57.526 58.200 0.128 0.000 0.844 218 S CB 2.400 65.649 63.200 0.081 0.000 1.127 218 S HN 1.124 nan 8.310 nan 0.000 0.474 219 T N -0.259 114.402 114.554 0.180 0.000 2.769 219 T HA 0.576 4.933 4.350 0.012 0.000 0.306 219 T C -2.317 172.520 174.700 0.228 0.000 1.400 219 T CA -0.531 61.699 62.100 0.217 0.000 1.007 219 T CB 1.293 70.294 68.868 0.222 0.000 1.392 219 T HN 0.719 nan 8.240 nan 0.000 0.500 220 Y N 1.554 121.888 120.300 0.057 0.000 2.485 220 Y HA 0.688 5.246 4.550 0.013 0.000 0.345 220 Y C -0.020 175.900 175.900 0.034 0.000 0.998 220 Y CA -1.349 56.773 58.100 0.037 0.000 1.059 220 Y CB 1.241 39.715 38.460 0.024 0.000 1.234 220 Y HN 0.706 nan 8.280 nan 0.000 0.461 221 I N 4.938 125.233 120.570 -0.458 0.000 2.775 221 I HA 0.183 4.360 4.170 0.012 0.000 0.290 221 I C 0.956 176.953 176.117 -0.199 0.000 1.203 221 I CA 2.103 63.203 61.300 -0.334 0.000 1.433 221 I CB 0.231 37.981 38.000 -0.416 0.000 1.354 221 I HN 0.925 nan 8.210 nan 0.000 0.579 222 G N 6.711 115.465 108.800 -0.078 0.000 2.358 222 G HA2 -0.279 3.688 3.960 0.012 0.000 0.224 222 G HA3 -0.279 3.688 3.960 0.012 0.000 0.224 222 G C 0.787 175.700 174.900 0.022 0.000 1.073 222 G CA 0.279 45.368 45.100 -0.019 0.000 0.635 222 G HN 0.755 nan 8.290 nan 0.000 0.509 223 R N 1.013 121.551 120.500 0.063 0.000 2.652 223 R HA 0.349 4.696 4.340 0.012 0.000 0.372 223 R C 0.162 176.512 176.300 0.082 0.000 1.104 223 R CA -0.366 55.777 56.100 0.072 0.000 1.072 223 R CB 0.122 30.486 30.300 0.108 0.000 1.367 223 R HN 0.507 nan 8.270 nan 0.000 0.577 224 Q N 1.546 121.382 119.800 0.059 0.000 2.283 224 Q HA 0.233 4.580 4.340 0.012 0.000 0.301 224 Q C -0.400 175.634 176.000 0.057 0.000 1.063 224 Q CA 0.711 56.551 55.803 0.063 0.000 0.952 224 Q CB 0.853 29.607 28.738 0.027 0.000 1.166 224 Q HN 0.454 nan 8.270 nan 0.000 0.381 225 A N 2.577 125.442 122.820 0.075 0.000 2.549 225 A HA 0.573 4.900 4.320 0.012 0.000 0.297 225 A C -0.865 176.624 177.584 -0.157 0.000 1.061 225 A CA -0.587 51.459 52.037 0.014 0.000 0.690 225 A CB 2.311 21.394 19.000 0.138 0.000 1.287 225 A HN 0.519 nan 8.150 nan 0.000 0.402 226 T N 1.309 115.711 114.554 -0.254 0.000 2.824 226 T HA 0.593 4.950 4.350 0.012 0.000 0.280 226 T C -0.917 173.440 174.700 -0.571 0.000 0.995 226 T CA -0.413 61.509 62.100 -0.296 0.000 1.009 226 T CB 0.203 68.990 68.868 -0.134 0.000 0.955 226 T HN 0.564 nan 8.240 nan 0.000 0.452 227 H N 3.790 122.813 119.070 -0.079 0.000 2.505 227 H HA 0.517 5.082 4.556 0.014 0.000 0.338 227 H C -0.553 174.619 175.328 -0.260 0.000 1.057 227 H CA -0.632 55.334 56.048 -0.137 0.000 1.202 227 H CB 1.521 31.232 29.762 -0.085 0.000 1.466 227 H HN 0.638 nan 8.280 nan 0.000 0.499 228 E N 1.582 121.593 120.200 -0.315 0.000 2.317 228 E HA 0.430 4.787 4.350 0.012 0.000 0.270 228 E C -0.958 175.498 176.600 -0.239 0.000 0.885 228 E CA -0.854 55.311 56.400 -0.391 0.000 0.760 228 E CB 3.092 32.423 29.700 -0.615 0.000 1.227 228 E HN 0.196 nan 8.360 nan 0.000 0.434 229 V N 3.785 123.557 119.914 -0.237 0.000 2.513 229 V HA 0.226 4.353 4.120 0.012 0.000 0.299 229 V C 0.654 176.845 176.094 0.163 0.000 1.035 229 V CA -0.382 61.844 62.300 -0.124 0.000 0.889 229 V CB 1.384 32.844 31.823 -0.605 0.000 0.988 229 V HN 0.718 nan 8.190 nan 0.000 0.440 230 L N 3.098 124.536 121.223 0.358 0.000 2.253 230 L HA 0.231 4.578 4.340 0.012 0.000 0.205 230 L C 0.576 177.752 176.870 0.511 0.000 1.078 230 L CA 0.665 55.764 54.840 0.432 0.000 0.805 230 L CB 0.070 42.328 42.059 0.332 0.000 0.963 230 L HN 0.939 nan 8.230 nan 0.000 0.459 231 N N -2.938 116.067 118.700 0.508 0.000 2.934 231 N HA 0.402 5.149 4.740 0.012 0.000 0.253 231 N C -1.789 174.122 175.510 0.669 0.000 1.466 231 N CA -0.740 52.577 53.050 0.445 0.000 0.858 231 N CB 0.977 39.650 38.487 0.310 0.000 1.459 231 N HN -0.056 nan 8.380 nan 0.000 0.532 232 W N 0.418 121.982 121.300 0.441 0.000 3.624 232 W HA 0.552 5.218 4.660 0.010 0.000 0.312 232 W C -2.383 174.486 176.519 0.584 0.000 1.203 232 W CA -1.159 56.535 57.345 0.581 0.000 1.225 232 W CB 0.811 30.672 29.460 0.668 0.000 1.321 232 W HN 0.621 nan 8.180 nan 0.000 0.506 233 Y N 7.088 127.716 120.300 0.547 0.000 2.462 233 Y HA 0.761 5.318 4.550 0.012 0.000 0.346 233 Y C -2.035 173.843 175.900 -0.037 0.000 0.976 233 Y CA -1.909 56.271 58.100 0.134 0.000 1.044 233 Y CB 1.579 40.116 38.460 0.128 0.000 1.230 233 Y HN 0.291 nan 8.280 nan 0.000 0.455 234 F N 4.070 123.206 119.950 -1.357 0.000 2.628 234 F HA 0.591 5.124 4.527 0.010 0.000 0.309 234 F C -1.535 173.504 175.800 -1.269 0.000 1.108 234 F CA -0.208 57.042 58.000 -1.250 0.000 0.971 234 F CB 2.089 40.180 39.000 -1.515 0.000 1.279 234 F HN 0.582 nan 8.300 nan 0.000 0.441 235 T N 3.562 117.190 114.554 -1.544 0.000 3.295 235 T HA 0.619 4.976 4.350 0.012 0.000 0.331 235 T C -1.766 172.455 174.700 -0.799 0.000 1.142 235 T CA -0.252 61.295 62.100 -0.922 0.000 1.078 235 T CB 0.833 69.357 68.868 -0.572 0.000 1.150 235 T HN 0.955 nan 8.240 nan 0.000 0.465 236 S N 2.850 118.285 115.700 -0.442 0.000 2.548 236 S HA 0.896 5.373 4.470 0.012 0.000 0.286 236 S C -0.543 173.974 174.600 -0.139 0.000 1.098 236 S CA -0.817 57.248 58.200 -0.225 0.000 0.930 236 S CB 2.116 65.283 63.200 -0.054 0.000 1.070 236 S HN 0.918 nan 8.310 nan 0.000 0.480 237 T N 0.329 114.787 114.554 -0.162 0.000 2.885 237 T HA 0.592 4.949 4.350 0.012 0.000 0.322 237 T C -0.988 173.593 174.700 -0.198 0.000 1.387 237 T CA -0.526 61.510 62.100 -0.108 0.000 1.041 237 T CB 0.858 69.697 68.868 -0.047 0.000 1.287 237 T HN 0.460 nan 8.240 nan 0.000 0.491 238 F N 1.670 121.614 119.950 -0.010 0.000 2.714 238 F HA 0.488 5.021 4.527 0.010 0.000 0.294 238 F C 1.102 176.894 175.800 -0.013 0.000 1.120 238 F CA -0.065 57.926 58.000 -0.015 0.000 1.398 238 F CB 0.585 39.565 39.000 -0.034 0.000 1.120 238 F HN 0.392 nan 8.300 nan 0.000 0.589 239 I N 1.731 122.384 120.570 0.138 0.000 2.317 239 I HA 0.298 4.475 4.170 0.012 0.000 0.286 239 I C 0.072 176.203 176.117 0.023 0.000 1.119 239 I CA 0.063 61.409 61.300 0.076 0.000 1.228 239 I CB -1.445 36.595 38.000 0.067 0.000 1.476 239 I HN 0.203 nan 8.210 nan 0.000 0.514 240 N N 0.000 118.702 118.700 0.003 0.000 1.763 240 N HA 0.000 4.747 4.740 0.012 0.000 0.220 240 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 240 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667