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 1xcc_1_B DATA FIRST_RESID 3 DATA SEQUENCE YHLGATFPNF TAKASGIDGD FELYKYIENS WAILFSHPND FTPVCTTELA DATA SEQUENCE ELGKMHEDFL KLNCKLIGFS CNSKESHDKW IEDIKYYGKL NKWEIPIVCD DATA SEQUENCE ESRELANKLK IMDEQEKDIT GLPLTCRCLF FISPEKKIKA TVLYPATTGR DATA SEQUENCE NAHEILRVLK SLQLTYTTPV ATPVNWNEGD KCCVIPTLQD DEISKHFKNE DATA SEQUENCE ITKVEMPSKK KYLRFVNL 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.769 175.900 -0.218 0.000 1.272 3 Y CA 0.000 58.027 58.100 -0.121 0.000 1.940 3 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 4 H N -0.266 118.954 119.070 0.250 0.000 2.850 4 H HA 0.577 5.133 4.556 0.001 0.000 0.297 4 H C 0.188 175.637 175.328 0.202 0.000 1.508 4 H CA -0.982 55.184 56.048 0.197 0.000 1.513 4 H CB 1.267 31.097 29.762 0.113 0.000 1.803 4 H HN 0.130 nan 8.280 nan 0.000 0.830 5 L N 0.294 121.689 121.223 0.287 0.000 2.416 5 L HA 0.158 4.498 4.340 0.001 0.000 0.272 5 L C 1.349 178.331 176.870 0.187 0.000 1.161 5 L CA 0.756 55.728 54.840 0.219 0.000 0.845 5 L CB 0.423 42.583 42.059 0.169 0.000 1.119 5 L HN 1.064 nan 8.230 nan 0.000 0.464 6 G N 1.823 110.731 108.800 0.181 0.000 2.241 6 G HA2 -0.260 3.701 3.960 0.001 0.000 0.244 6 G HA3 -0.260 3.701 3.960 0.001 0.000 0.244 6 G C 0.467 175.459 174.900 0.153 0.000 0.998 6 G CA -0.002 45.186 45.100 0.147 0.000 0.621 6 G HN 0.959 nan 8.290 nan 0.000 0.519 7 A N 0.223 123.159 122.820 0.194 0.000 2.448 7 A HA 0.591 4.912 4.320 0.001 0.000 0.239 7 A C 0.754 178.458 177.584 0.201 0.000 1.080 7 A CA 1.396 53.555 52.037 0.203 0.000 0.779 7 A CB 0.207 19.366 19.000 0.266 0.000 1.026 7 A HN 0.799 nan 8.150 nan 0.000 0.499 8 T N 1.794 116.455 114.554 0.179 0.000 2.780 8 T HA 0.354 4.704 4.350 0.001 0.000 0.294 8 T C -0.302 174.497 174.700 0.164 0.000 0.949 8 T CA 0.264 62.460 62.100 0.160 0.000 1.074 8 T CB -0.099 68.849 68.868 0.133 0.000 0.910 8 T HN 0.383 nan 8.240 nan 0.000 0.501 9 F N 7.382 127.348 119.950 0.027 0.000 2.467 9 F HA 0.321 4.849 4.527 0.001 0.000 0.362 9 F C -1.664 174.144 175.800 0.012 0.000 1.090 9 F CA -2.143 55.797 58.000 -0.101 0.000 1.202 9 F CB 0.763 39.687 39.000 -0.128 0.000 1.113 9 F HN 0.335 nan 8.300 nan 0.000 0.541 10 P HA 0.003 nan 4.420 nan 0.000 0.271 10 P C -0.922 176.331 177.300 -0.079 0.000 1.216 10 P CA -0.284 62.709 63.100 -0.177 0.000 0.776 10 P CB 0.756 32.270 31.700 -0.311 0.000 0.881 11 N N 2.032 120.448 118.700 -0.474 0.000 2.482 11 N HA 0.302 5.042 4.740 0.001 0.000 0.260 11 N C -0.709 174.635 175.510 -0.276 0.000 1.236 11 N CA 0.079 52.626 53.050 -0.837 0.000 0.938 11 N CB -0.278 37.343 38.487 -1.443 0.000 1.128 11 N HN 0.339 nan 8.380 nan 0.000 0.448 12 F N -1.765 118.095 119.950 -0.150 0.000 2.662 12 F HA 0.597 5.124 4.527 0.001 0.000 0.312 12 F C -0.971 174.814 175.800 -0.024 0.000 1.113 12 F CA -0.958 57.009 58.000 -0.056 0.000 0.951 12 F CB 0.794 39.814 39.000 0.034 0.000 1.344 12 F HN 0.138 nan 8.300 nan 0.000 0.462 13 T N 1.630 116.388 114.554 0.339 0.000 2.829 13 T HA 0.904 5.255 4.350 0.001 0.000 0.280 13 T C -0.691 174.212 174.700 0.338 0.000 0.999 13 T CA -0.253 62.002 62.100 0.257 0.000 0.983 13 T CB 1.391 70.316 68.868 0.095 0.000 0.968 13 T HN 1.134 nan 8.240 nan 0.000 0.446 14 A N 2.673 125.709 122.820 0.360 0.000 2.581 14 A HA 0.746 5.066 4.320 0.001 0.000 0.290 14 A C -1.244 176.445 177.584 0.175 0.000 1.119 14 A CA -1.100 51.062 52.037 0.210 0.000 0.670 14 A CB 1.181 20.268 19.000 0.146 0.000 1.280 14 A HN 0.689 nan 8.150 nan 0.000 0.425 15 K N -0.196 120.240 120.400 0.059 0.000 2.126 15 K HA 0.692 5.013 4.320 0.001 0.000 0.257 15 K C -0.135 176.465 176.600 0.000 0.000 1.007 15 K CA 0.226 56.536 56.287 0.039 0.000 0.928 15 K CB 1.489 33.983 32.500 -0.009 0.000 1.013 15 K HN 1.059 nan 8.250 nan 0.000 0.473 16 A N 0.643 123.461 122.820 -0.004 0.000 2.572 16 A HA 0.450 4.770 4.320 0.001 0.000 0.295 16 A C -0.640 176.949 177.584 0.009 0.000 1.072 16 A CA -0.865 51.128 52.037 -0.073 0.000 0.691 16 A CB 1.234 20.062 19.000 -0.285 0.000 1.291 16 A HN 0.706 nan 8.150 nan 0.000 0.404 17 S N 0.153 115.886 115.700 0.055 0.000 2.584 17 S HA 0.480 4.951 4.470 0.001 0.000 0.270 17 S C 1.298 175.939 174.600 0.068 0.000 1.346 17 S CA 0.808 59.066 58.200 0.097 0.000 1.018 17 S CB 0.854 64.132 63.200 0.131 0.000 0.899 17 S HN 2.767 nan 8.310 nan 0.000 0.542 18 G N 1.204 110.057 108.800 0.088 0.000 2.328 18 G HA2 -0.281 3.680 3.960 0.001 0.000 0.256 18 G HA3 -0.281 3.680 3.960 0.001 0.000 0.256 18 G C 0.118 175.062 174.900 0.073 0.000 1.014 18 G CA 0.554 45.710 45.100 0.093 0.000 0.620 18 G HN 1.707 nan 8.290 nan 0.000 0.530 19 I N -3.346 117.261 120.570 0.062 0.000 2.603 19 I HA 0.780 4.950 4.170 0.001 0.000 0.300 19 I C 0.270 176.421 176.117 0.057 0.000 1.017 19 I CA -1.122 60.216 61.300 0.064 0.000 1.098 19 I CB 1.840 39.888 38.000 0.079 0.000 1.279 19 I HN -0.198 nan 8.210 nan 0.000 0.437 20 D N 3.461 123.892 120.400 0.053 0.000 2.327 20 D HA 0.149 4.790 4.640 0.001 0.000 0.205 20 D C 1.020 177.346 176.300 0.044 0.000 0.989 20 D CA 0.596 54.622 54.000 0.043 0.000 0.873 20 D CB 0.554 41.376 40.800 0.036 0.000 0.955 20 D HN 0.806 nan 8.370 nan 0.000 0.515 21 G N -0.084 108.749 108.800 0.055 0.000 2.531 21 G HA2 0.178 4.139 3.960 0.001 0.000 0.281 21 G HA3 0.178 4.139 3.960 0.001 0.000 0.281 21 G C -0.411 174.535 174.900 0.077 0.000 1.382 21 G CA -0.402 44.731 45.100 0.056 0.000 1.045 21 G HN -0.168 nan 8.290 nan 0.000 0.533 22 D N -0.398 120.046 120.400 0.073 0.000 2.351 22 D HA 0.241 4.882 4.640 0.001 0.000 0.251 22 D C -0.761 175.621 176.300 0.136 0.000 1.137 22 D CA 0.051 54.109 54.000 0.096 0.000 0.879 22 D CB 1.224 42.059 40.800 0.060 0.000 1.181 22 D HN 0.084 nan 8.370 nan 0.000 0.448 23 F N 2.382 122.346 119.950 0.024 0.000 2.404 23 F HA 0.178 4.706 4.527 0.001 0.000 0.358 23 F C 0.297 176.111 175.800 0.022 0.000 1.120 23 F CA -0.541 57.465 58.000 0.010 0.000 1.144 23 F CB 0.649 39.652 39.000 0.006 0.000 1.133 23 F HN 0.162 nan 8.300 nan 0.000 0.495 24 E N 6.406 126.311 120.200 -0.492 0.000 2.133 24 E HA 0.156 4.506 4.350 0.001 0.000 0.274 24 E C 0.443 176.568 176.600 -0.791 0.000 0.930 24 E CA -0.601 55.530 56.400 -0.448 0.000 0.770 24 E CB 1.631 31.183 29.700 -0.246 0.000 1.104 24 E HN 0.931 nan 8.360 nan 0.000 0.403 25 L N 6.409 127.151 121.223 -0.800 0.000 1.971 25 L HA -0.256 4.085 4.340 0.001 0.000 0.215 25 L C 1.635 178.385 176.870 -0.200 0.000 1.072 25 L CA 1.939 56.384 54.840 -0.659 0.000 0.758 25 L CB -0.578 40.961 42.059 -0.866 0.000 0.889 25 L HN 0.710 nan 8.230 nan 0.000 0.433 26 Y N 0.204 120.321 120.300 -0.305 0.000 2.193 26 Y HA -0.305 4.246 4.550 0.001 0.000 0.285 26 Y C 2.703 178.505 175.900 -0.163 0.000 1.166 26 Y CA 1.608 59.597 58.100 -0.185 0.000 1.181 26 Y CB -0.993 37.388 38.460 -0.132 0.000 0.976 26 Y HN 0.315 nan 8.280 nan 0.000 0.520 27 K N -0.774 119.613 120.400 -0.022 0.000 2.032 27 K HA -0.254 4.067 4.320 0.001 0.000 0.209 27 K C 2.113 178.687 176.600 -0.043 0.000 1.048 27 K CA 1.605 57.858 56.287 -0.056 0.000 0.927 27 K CB -0.593 31.850 32.500 -0.095 0.000 0.712 27 K HN 0.277 nan 8.250 nan 0.000 0.441 28 Y N 0.928 121.075 120.300 -0.255 0.000 2.373 28 Y HA -0.026 4.524 4.550 0.001 0.000 0.293 28 Y C 1.476 177.339 175.900 -0.062 0.000 1.129 28 Y CA 1.288 59.296 58.100 -0.154 0.000 1.226 28 Y CB 0.168 38.509 38.460 -0.198 0.000 1.000 28 Y HN 0.204 nan 8.280 nan 0.000 0.549 29 I N -2.247 118.279 120.570 -0.074 0.000 3.956 29 I HA 0.176 4.347 4.170 0.001 0.000 0.333 29 I C 0.480 176.506 176.117 -0.152 0.000 1.302 29 I CA -0.172 61.051 61.300 -0.127 0.000 1.122 29 I CB -0.597 37.363 38.000 -0.065 0.000 1.013 29 I HN -0.069 nan 8.210 nan 0.000 0.405 30 E N 3.939 124.059 120.200 -0.133 0.000 3.056 30 E HA -0.218 4.133 4.350 0.001 0.000 0.264 30 E C 0.176 176.703 176.600 -0.122 0.000 0.899 30 E CA 0.718 57.041 56.400 -0.127 0.000 0.966 30 E CB 0.108 29.756 29.700 -0.087 0.000 0.913 30 E HN 0.728 nan 8.360 nan 0.000 0.522 31 N N 1.820 120.441 118.700 -0.131 0.000 2.745 31 N HA -0.281 4.459 4.740 0.001 0.000 0.271 31 N C -1.267 174.188 175.510 -0.092 0.000 0.960 31 N CA 1.199 54.180 53.050 -0.114 0.000 0.833 31 N CB -0.762 37.682 38.487 -0.072 0.000 0.919 31 N HN 0.207 nan 8.380 nan 0.000 0.566 32 S N -1.454 114.171 115.700 -0.125 0.000 2.595 32 S HA 0.641 5.112 4.470 0.001 0.000 0.281 32 S C -0.942 173.603 174.600 -0.092 0.000 1.117 32 S CA -1.019 57.147 58.200 -0.057 0.000 0.873 32 S CB 0.576 63.736 63.200 -0.067 0.000 1.108 32 S HN 0.381 nan 8.310 nan 0.000 0.477 33 W N 1.758 123.015 121.300 -0.073 0.000 2.129 33 W HA 0.615 5.275 4.660 0.001 0.000 0.349 33 W C 0.377 176.872 176.519 -0.040 0.000 1.279 33 W CA 0.266 57.575 57.345 -0.061 0.000 1.306 33 W CB 0.613 30.053 29.460 -0.034 0.000 1.140 33 W HN 0.783 nan 8.180 nan 0.000 0.613 34 A N 1.741 124.685 122.820 0.206 0.000 2.566 34 A HA 0.723 5.044 4.320 0.001 0.000 0.297 34 A C -1.690 175.922 177.584 0.047 0.000 1.059 34 A CA -0.778 51.317 52.037 0.097 0.000 0.691 34 A CB 0.873 19.878 19.000 0.008 0.000 1.282 34 A HN 0.500 nan 8.150 nan 0.000 0.401 35 I N 2.244 122.797 120.570 -0.028 0.000 2.390 35 I HA 0.309 4.479 4.170 0.001 0.000 0.283 35 I C -0.633 175.480 176.117 -0.007 0.000 1.016 35 I CA -0.505 60.696 61.300 -0.166 0.000 1.151 35 I CB 1.554 39.309 38.000 -0.410 0.000 1.293 35 I HN 0.615 nan 8.210 nan 0.000 0.458 36 L N 8.758 129.972 121.223 -0.015 0.000 2.281 36 L HA 0.507 4.847 4.340 0.001 0.000 0.285 36 L C -0.741 176.229 176.870 0.165 0.000 1.074 36 L CA 0.110 54.982 54.840 0.054 0.000 0.817 36 L CB 0.195 42.214 42.059 -0.068 0.000 1.168 36 L HN 0.461 nan 8.230 nan 0.000 0.434 37 F N 2.889 122.837 119.950 -0.002 0.000 2.551 37 F HA 0.873 5.401 4.527 0.001 0.000 0.316 37 F C -0.256 175.605 175.800 0.102 0.000 1.089 37 F CA -0.638 57.362 58.000 -0.001 0.000 0.915 37 F CB 1.308 40.266 39.000 -0.069 0.000 1.186 37 F HN 0.494 nan 8.300 nan 0.000 0.456 38 S N 1.502 117.271 115.700 0.114 0.000 2.689 38 S HA 0.753 5.223 4.470 0.001 0.000 0.306 38 S C -1.271 173.470 174.600 0.235 0.000 1.104 38 S CA -0.551 57.701 58.200 0.088 0.000 0.973 38 S CB 1.673 64.867 63.200 -0.009 0.000 1.121 38 S HN 1.161 nan 8.310 nan 0.000 0.523 39 H N -1.521 117.635 119.070 0.143 0.000 3.012 39 H HA 0.463 5.019 4.556 0.001 0.000 0.367 39 H C -2.984 172.397 175.328 0.088 0.000 1.211 39 H CA -1.834 54.297 56.048 0.138 0.000 1.139 39 H CB 0.930 30.805 29.762 0.189 0.000 1.838 39 H HN 0.402 nan 8.280 nan 0.000 0.550 40 P HA -0.130 nan 4.420 nan 0.000 0.213 40 P C 0.097 177.338 177.300 -0.098 0.000 1.170 40 P CA 1.024 64.112 63.100 -0.021 0.000 0.898 40 P CB 0.436 32.159 31.700 0.038 0.000 0.787 41 N N -0.561 118.129 118.700 -0.016 0.000 2.336 41 N HA 0.156 4.897 4.740 0.001 0.000 0.290 41 N C -1.254 174.069 175.510 -0.311 0.000 1.058 41 N CA -0.512 52.468 53.050 -0.117 0.000 0.865 41 N CB 0.975 39.409 38.487 -0.088 0.000 1.581 41 N HN -0.263 nan 8.380 nan 0.000 0.480 42 D N 1.420 121.507 120.400 -0.521 0.000 2.443 42 D HA 0.056 4.696 4.640 0.001 0.000 0.234 42 D C 0.349 175.966 176.300 -1.138 0.000 1.172 42 D CA 0.872 53.980 54.000 -1.486 0.000 0.878 42 D CB 0.011 40.207 40.800 -1.008 0.000 1.204 42 D HN 0.513 nan 8.370 nan 0.000 0.453 43 F N -1.874 117.148 119.950 -1.547 0.000 3.071 43 F HA -0.231 4.296 4.527 0.001 0.000 0.295 43 F C 0.526 176.180 175.800 -0.244 0.000 0.919 43 F CA 0.712 58.416 58.000 -0.494 0.000 1.050 43 F CB -2.514 36.331 39.000 -0.258 0.000 1.040 43 F HN 0.289 nan 8.300 nan 0.000 0.692 44 T N -3.222 111.272 114.554 -0.100 0.000 2.909 44 T HA 0.618 4.968 4.350 0.001 0.000 0.299 44 T C -1.581 173.151 174.700 0.054 0.000 1.073 44 T CA -1.480 60.617 62.100 -0.006 0.000 0.999 44 T CB 3.305 72.151 68.868 -0.035 0.000 1.098 44 T HN -0.205 nan 8.240 nan 0.000 0.477 45 P HA -0.015 nan 4.420 nan 0.000 0.216 45 P C 1.637 178.939 177.300 0.003 0.000 1.153 45 P CA 0.500 63.604 63.100 0.007 0.000 0.844 45 P CB -0.074 31.627 31.700 0.001 0.000 0.787 46 V N 0.615 120.553 119.914 0.041 0.000 2.307 46 V HA -0.232 3.888 4.120 0.001 0.000 0.245 46 V C 2.925 179.073 176.094 0.090 0.000 1.045 46 V CA 2.072 64.409 62.300 0.061 0.000 1.024 46 V CB -1.604 30.266 31.823 0.079 0.000 0.651 46 V HN 0.153 nan 8.190 nan 0.000 0.449 47 C N -0.040 119.339 119.300 0.132 0.000 2.413 47 C HA -0.174 4.287 4.460 0.001 0.000 0.277 47 C C 2.950 178.095 174.990 0.258 0.000 1.265 47 C CA 1.642 60.783 59.018 0.206 0.000 1.752 47 C CB -1.475 26.375 27.740 0.183 0.000 1.998 47 C HN 0.636 nan 8.230 nan 0.000 0.489 48 T N 0.088 114.798 114.554 0.259 0.000 2.737 48 T HA -0.163 4.187 4.350 0.001 0.000 0.265 48 T C 1.879 176.521 174.700 -0.096 0.000 1.038 48 T CA 2.029 64.147 62.100 0.030 0.000 1.144 48 T CB -0.602 68.256 68.868 -0.018 0.000 0.866 48 T HN 0.554 nan 8.240 nan 0.000 0.434 49 T N 1.924 116.422 114.554 -0.093 0.000 2.653 49 T HA -0.157 4.193 4.350 0.001 0.000 0.268 49 T C 1.980 176.726 174.700 0.076 0.000 1.035 49 T CA 1.513 63.634 62.100 0.035 0.000 1.154 49 T CB -0.307 68.576 68.868 0.025 0.000 0.862 49 T HN 0.536 nan 8.240 nan 0.000 0.441 50 E N 0.081 120.312 120.200 0.052 0.000 2.047 50 E HA -0.065 4.286 4.350 0.001 0.000 0.191 50 E C 2.209 178.814 176.600 0.008 0.000 0.987 50 E CA 0.945 57.365 56.400 0.033 0.000 0.799 50 E CB -0.183 29.557 29.700 0.067 0.000 0.752 50 E HN 0.303 nan 8.360 nan 0.000 0.449 51 L N 0.654 121.884 121.223 0.012 0.000 2.217 51 L HA -0.068 4.272 4.340 0.001 0.000 0.211 51 L C 2.276 179.207 176.870 0.102 0.000 1.107 51 L CA 1.079 55.947 54.840 0.047 0.000 0.783 51 L CB -0.447 41.521 42.059 -0.151 0.000 0.919 51 L HN 0.071 nan 8.230 nan 0.000 0.442 52 A N -0.376 122.461 122.820 0.027 0.000 1.865 52 A HA -0.287 4.034 4.320 0.001 0.000 0.217 52 A C 2.314 179.962 177.584 0.108 0.000 1.191 52 A CA 2.081 54.185 52.037 0.113 0.000 0.623 52 A CB -0.570 18.579 19.000 0.249 0.000 0.826 52 A HN 0.383 nan 8.150 nan 0.000 0.444 53 E N -0.044 120.195 120.200 0.066 0.000 2.072 53 E HA -0.091 4.260 4.350 0.001 0.000 0.191 53 E C 1.854 178.456 176.600 0.004 0.000 0.985 53 E CA 1.145 57.558 56.400 0.021 0.000 0.801 53 E CB -0.365 29.327 29.700 -0.013 0.000 0.750 53 E HN 0.593 nan 8.360 nan 0.000 0.452 54 L N -0.601 120.596 121.223 -0.044 0.000 2.141 54 L HA -0.038 4.302 4.340 0.001 0.000 0.209 54 L C 2.373 179.195 176.870 -0.080 0.000 1.094 54 L CA 0.996 55.760 54.840 -0.127 0.000 0.763 54 L CB -0.668 41.154 42.059 -0.396 0.000 0.908 54 L HN 0.288 nan 8.230 nan 0.000 0.437 55 G N 0.232 109.042 108.800 0.016 0.000 2.480 55 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 55 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 55 G C 1.619 176.547 174.900 0.047 0.000 1.200 55 G CA 0.606 45.706 45.100 0.001 0.000 0.782 55 G HN 0.273 nan 8.290 nan 0.000 0.554 56 K N -0.356 120.085 120.400 0.067 0.000 2.127 56 K HA -0.089 4.231 4.320 0.001 0.000 0.208 56 K C 2.420 179.058 176.600 0.064 0.000 1.047 56 K CA 1.590 57.908 56.287 0.051 0.000 0.927 56 K CB -0.213 32.306 32.500 0.032 0.000 0.716 56 K HN 0.330 nan 8.250 nan 0.000 0.450 57 M N -0.773 118.889 119.600 0.103 0.000 2.495 57 M HA -0.028 4.453 4.480 0.001 0.000 0.237 57 M C 1.693 178.154 176.300 0.269 0.000 1.131 57 M CA 0.333 55.726 55.300 0.155 0.000 1.032 57 M CB 0.008 32.757 32.600 0.248 0.000 1.513 57 M HN 0.249 nan 8.290 nan 0.000 0.488 58 H N 0.297 119.416 119.070 0.082 0.000 2.421 58 H HA -0.180 4.377 4.556 0.001 0.000 0.298 58 H C 1.849 177.233 175.328 0.093 0.000 1.087 58 H CA 1.239 57.333 56.048 0.077 0.000 1.330 58 H CB 0.548 30.244 29.762 -0.110 0.000 1.388 58 H HN 0.266 nan 8.280 nan 0.000 0.526 59 E N 0.777 120.974 120.200 -0.005 0.000 2.072 59 E HA -0.115 4.235 4.350 0.001 0.000 0.190 59 E C 1.702 178.264 176.600 -0.063 0.000 0.982 59 E CA 1.170 57.518 56.400 -0.087 0.000 0.803 59 E CB -0.222 29.435 29.700 -0.073 0.000 0.755 59 E HN 0.482 nan 8.360 nan 0.000 0.453 60 D N -0.317 120.041 120.400 -0.071 0.000 2.157 60 D HA -0.220 4.421 4.640 0.001 0.000 0.191 60 D C 1.756 177.902 176.300 -0.256 0.000 1.004 60 D CA 1.268 55.153 54.000 -0.192 0.000 0.854 60 D CB -0.479 40.142 40.800 -0.299 0.000 0.936 60 D HN 0.254 nan 8.370 nan 0.000 0.446 61 F N -0.094 119.841 119.950 -0.025 0.000 2.113 61 F HA -0.045 4.482 4.527 0.001 0.000 0.297 61 F C 2.366 178.147 175.800 -0.032 0.000 1.103 61 F CA 0.318 58.314 58.000 -0.008 0.000 1.248 61 F CB -0.601 38.427 39.000 0.046 0.000 0.999 61 F HN -0.081 nan 8.300 nan 0.000 0.475 62 L N 0.834 122.109 121.223 0.087 0.000 2.046 62 L HA -0.224 4.117 4.340 0.001 0.000 0.208 62 L C 2.514 179.367 176.870 -0.029 0.000 1.077 62 L CA 1.738 56.563 54.840 -0.026 0.000 0.747 62 L CB -0.866 41.086 42.059 -0.179 0.000 0.896 62 L HN 0.151 nan 8.230 nan 0.000 0.432 63 K N -0.571 119.801 120.400 -0.047 0.000 2.362 63 K HA -0.120 4.200 4.320 0.001 0.000 0.200 63 K C 1.374 177.951 176.600 -0.038 0.000 1.046 63 K CA 1.234 57.493 56.287 -0.047 0.000 0.952 63 K CB -0.306 32.159 32.500 -0.058 0.000 0.753 63 K HN 0.336 nan 8.250 nan 0.000 0.466 64 L N 1.459 122.660 121.223 -0.037 0.000 2.685 64 L HA 0.114 4.454 4.340 0.001 0.000 0.233 64 L C -0.097 176.775 176.870 0.003 0.000 1.173 64 L CA -0.355 54.459 54.840 -0.044 0.000 0.961 64 L CB -0.746 41.256 42.059 -0.095 0.000 1.217 64 L HN 0.296 nan 8.230 nan 0.000 0.478 65 N N -0.111 118.612 118.700 0.038 0.000 2.735 65 N HA -0.236 4.504 4.740 0.001 0.000 0.248 65 N C -0.693 174.911 175.510 0.157 0.000 1.083 65 N CA 0.478 53.578 53.050 0.083 0.000 0.703 65 N CB -1.410 37.145 38.487 0.112 0.000 1.005 65 N HN 0.379 nan 8.380 nan 0.000 0.550 66 C N 1.256 120.649 119.300 0.154 0.000 2.345 66 C HA 0.551 5.012 4.460 0.001 0.000 0.323 66 C C -0.273 174.818 174.990 0.168 0.000 1.276 66 C CA -1.095 58.055 59.018 0.220 0.000 1.543 66 C CB 0.390 28.306 27.740 0.293 0.000 2.211 66 C HN 0.216 nan 8.230 nan 0.000 0.493 67 K N 5.365 125.834 120.400 0.114 0.000 2.249 67 K HA 0.440 4.761 4.320 0.001 0.000 0.280 67 K C -0.482 176.203 176.600 0.142 0.000 1.033 67 K CA -0.009 56.353 56.287 0.125 0.000 0.946 67 K CB 0.739 33.262 32.500 0.039 0.000 1.005 67 K HN 0.701 nan 8.250 nan 0.000 0.469 68 L N 4.297 125.616 121.223 0.159 0.000 2.275 68 L HA 0.463 4.804 4.340 0.001 0.000 0.288 68 L C -0.018 176.979 176.870 0.212 0.000 1.046 68 L CA -0.652 54.238 54.840 0.083 0.000 0.805 68 L CB 0.566 42.534 42.059 -0.152 0.000 1.193 68 L HN 0.408 nan 8.230 nan 0.000 0.426 69 I N 2.518 123.220 120.570 0.220 0.000 2.439 69 I HA 0.391 4.562 4.170 0.001 0.000 0.285 69 I C 0.663 176.557 176.117 -0.371 0.000 1.021 69 I CA -0.189 61.122 61.300 0.018 0.000 1.091 69 I CB 1.907 39.970 38.000 0.105 0.000 1.242 69 I HN 0.597 nan 8.210 nan 0.000 0.439 70 G N 4.779 113.178 108.800 -0.668 0.000 2.588 70 G HA2 0.633 4.593 3.960 0.001 0.000 0.281 70 G HA3 0.633 4.593 3.960 0.001 0.000 0.281 70 G C -1.298 173.349 174.900 -0.420 0.000 1.236 70 G CA -0.220 44.178 45.100 -1.170 0.000 0.969 70 G HN 0.522 nan 8.290 nan 0.000 0.504 71 F N -0.462 119.220 119.950 -0.447 0.000 2.656 71 F HA 0.488 5.016 4.527 0.001 0.000 0.326 71 F C -0.677 174.955 175.800 -0.281 0.000 1.109 71 F CA -0.619 57.219 58.000 -0.271 0.000 1.086 71 F CB 1.304 40.176 39.000 -0.213 0.000 1.324 71 F HN 0.724 nan 8.300 nan 0.000 0.511 72 S N 3.275 118.808 115.700 -0.279 0.000 2.596 72 S HA 0.412 4.882 4.470 0.001 0.000 0.270 72 S C -0.812 173.612 174.600 -0.293 0.000 1.155 72 S CA -0.570 57.467 58.200 -0.272 0.000 0.827 72 S CB 1.625 64.627 63.200 -0.329 0.000 1.130 72 S HN 0.765 nan 8.310 nan 0.000 0.467 73 C N 2.884 122.078 119.300 -0.177 0.000 2.269 73 C HA 0.395 4.856 4.460 0.001 0.000 0.378 73 C C 0.578 175.467 174.990 -0.169 0.000 1.319 73 C CA -0.470 58.448 59.018 -0.167 0.000 1.721 73 C CB -2.919 24.775 27.740 -0.078 0.000 1.998 73 C HN 0.597 nan 8.230 nan 0.000 0.582 74 N N -0.024 118.554 118.700 -0.203 0.000 2.471 74 N HA 0.483 5.224 4.740 0.001 0.000 0.288 74 N C -0.077 175.176 175.510 -0.428 0.000 1.220 74 N CA -0.330 52.571 53.050 -0.248 0.000 0.893 74 N CB 0.927 39.293 38.487 -0.202 0.000 1.256 74 N HN 0.302 nan 8.380 nan 0.000 0.534 75 S N -0.624 114.856 115.700 -0.367 0.000 2.632 75 S HA 0.180 4.651 4.470 0.001 0.000 0.267 75 S C 1.019 175.330 174.600 -0.482 0.000 1.276 75 S CA -0.572 57.430 58.200 -0.329 0.000 0.998 75 S CB 1.351 64.447 63.200 -0.174 0.000 0.953 75 S HN 0.674 nan 8.310 nan 0.000 0.547 76 K N 0.362 120.587 120.400 -0.293 0.000 2.152 76 K HA -0.171 4.150 4.320 0.001 0.000 0.206 76 K C 1.491 178.053 176.600 -0.064 0.000 1.048 76 K CA 1.781 57.973 56.287 -0.159 0.000 0.933 76 K CB -0.238 32.227 32.500 -0.058 0.000 0.721 76 K HN 0.699 nan 8.250 nan 0.000 0.447 77 E N -0.052 120.114 120.200 -0.057 0.000 2.107 77 E HA -0.119 4.231 4.350 0.001 0.000 0.191 77 E C 1.942 178.579 176.600 0.062 0.000 0.982 77 E CA 1.133 57.539 56.400 0.010 0.000 0.809 77 E CB -0.205 29.498 29.700 0.004 0.000 0.756 77 E HN 0.196 nan 8.360 nan 0.000 0.459 78 S N -0.354 115.361 115.700 0.026 0.000 2.368 78 S HA -0.202 4.269 4.470 0.001 0.000 0.225 78 S C 1.744 176.432 174.600 0.146 0.000 1.030 78 S CA 1.090 59.372 58.200 0.136 0.000 0.999 78 S CB -0.204 63.022 63.200 0.043 0.000 0.844 78 S HN 0.302 nan 8.310 nan 0.000 0.459 79 H N 1.780 120.870 119.070 0.035 0.000 2.293 79 H HA 0.001 4.557 4.556 0.001 0.000 0.300 79 H C 2.071 177.400 175.328 0.001 0.000 1.082 79 H CA 1.660 57.735 56.048 0.044 0.000 1.308 79 H CB -0.966 28.810 29.762 0.024 0.000 1.375 79 H HN 0.456 nan 8.280 nan 0.000 0.495 80 D N 0.394 120.882 120.400 0.147 0.000 2.149 80 D HA -0.137 4.504 4.640 0.001 0.000 0.198 80 D C 2.220 178.555 176.300 0.060 0.000 0.990 80 D CA 1.203 55.245 54.000 0.070 0.000 0.839 80 D CB 0.027 40.869 40.800 0.071 0.000 0.948 80 D HN 0.198 nan 8.370 nan 0.000 0.460 81 K N -0.112 120.368 120.400 0.133 0.000 2.116 81 K HA -0.106 4.215 4.320 0.001 0.000 0.203 81 K C 1.796 178.513 176.600 0.196 0.000 1.052 81 K CA 0.582 56.992 56.287 0.204 0.000 0.952 81 K CB -0.495 32.215 32.500 0.351 0.000 0.729 81 K HN 0.130 nan 8.250 nan 0.000 0.446 82 W N 1.001 122.155 121.300 -0.243 0.000 2.402 82 W HA 0.015 4.675 4.660 0.001 0.000 0.286 82 W C 1.317 177.597 176.519 -0.397 0.000 1.221 82 W CA 0.939 57.920 57.345 -0.607 0.000 1.257 82 W CB -0.244 28.558 29.460 -1.095 0.000 1.120 82 W HN 0.042 nan 8.180 nan 0.000 0.551 83 I N 0.913 121.224 120.570 -0.431 0.000 2.248 83 I HA -0.335 3.835 4.170 0.001 0.000 0.248 83 I C 2.345 178.192 176.117 -0.450 0.000 1.107 83 I CA 1.546 62.423 61.300 -0.705 0.000 1.373 83 I CB -0.387 37.242 38.000 -0.618 0.000 1.055 83 I HN -0.079 nan 8.210 nan 0.000 0.418 84 E N 0.531 120.614 120.200 -0.195 0.000 2.110 84 E HA -0.217 4.133 4.350 0.001 0.000 0.193 84 E C 1.726 178.304 176.600 -0.036 0.000 0.988 84 E CA 1.238 57.597 56.400 -0.069 0.000 0.804 84 E CB -0.397 29.308 29.700 0.007 0.000 0.745 84 E HN 0.492 nan 8.360 nan 0.000 0.458 85 D N 0.643 121.012 120.400 -0.052 0.000 2.097 85 D HA -0.100 4.540 4.640 0.001 0.000 0.195 85 D C 2.095 178.347 176.300 -0.079 0.000 0.989 85 D CA 0.717 54.726 54.000 0.014 0.000 0.827 85 D CB -0.257 40.611 40.800 0.114 0.000 0.966 85 D HN 0.174 nan 8.370 nan 0.000 0.456 86 I N 0.481 120.786 120.570 -0.441 0.000 2.252 86 I HA -0.236 3.934 4.170 0.001 0.000 0.245 86 I C 2.160 178.163 176.117 -0.189 0.000 1.102 86 I CA 1.086 62.092 61.300 -0.491 0.000 1.385 86 I CB -0.096 37.266 38.000 -1.064 0.000 1.064 86 I HN -0.068 nan 8.210 nan 0.000 0.414 87 K N -0.203 120.100 120.400 -0.162 0.000 2.097 87 K HA -0.230 4.091 4.320 0.001 0.000 0.206 87 K C 2.140 178.775 176.600 0.058 0.000 1.049 87 K CA 1.563 57.850 56.287 -0.000 0.000 0.933 87 K CB -0.288 32.228 32.500 0.027 0.000 0.717 87 K HN 0.265 nan 8.250 nan 0.000 0.442 88 Y N 0.081 120.371 120.300 -0.016 0.000 2.109 88 Y HA -0.296 4.254 4.550 0.001 0.000 0.285 88 Y C 2.246 178.170 175.900 0.040 0.000 1.131 88 Y CA 1.442 59.553 58.100 0.019 0.000 1.121 88 Y CB -0.577 37.904 38.460 0.037 0.000 0.987 88 Y HN 0.080 nan 8.280 nan 0.000 0.495 89 Y N 0.406 120.669 120.300 -0.061 0.000 2.165 89 Y HA -0.109 4.442 4.550 0.001 0.000 0.286 89 Y C 2.261 178.070 175.900 -0.152 0.000 1.155 89 Y CA 1.954 59.983 58.100 -0.119 0.000 1.164 89 Y CB -0.771 37.685 38.460 -0.006 0.000 0.978 89 Y HN 0.151 nan 8.280 nan 0.000 0.513 90 G N -0.432 108.289 108.800 -0.132 0.000 3.233 90 G HA2 0.020 3.980 3.960 0.001 0.000 0.227 90 G HA3 0.020 3.980 3.960 0.001 0.000 0.227 90 G C 0.219 175.031 174.900 -0.146 0.000 1.175 90 G CA -0.078 44.921 45.100 -0.170 0.000 0.781 90 G HN 0.326 nan 8.290 nan 0.000 0.542 91 K N -0.668 119.621 120.400 -0.185 0.000 3.278 91 K HA -0.170 4.151 4.320 0.001 0.000 0.270 91 K C -0.396 176.173 176.600 -0.052 0.000 0.955 91 K CA 0.182 56.384 56.287 -0.141 0.000 0.723 91 K CB -1.456 30.945 32.500 -0.165 0.000 1.382 91 K HN 0.322 nan 8.250 nan 0.000 0.461 92 L N 0.411 121.632 121.223 -0.002 0.000 2.295 92 L HA 0.223 4.564 4.340 0.001 0.000 0.285 92 L C 1.706 178.616 176.870 0.066 0.000 1.035 92 L CA -0.518 54.354 54.840 0.054 0.000 0.806 92 L CB 1.255 43.392 42.059 0.129 0.000 1.214 92 L HN 0.258 nan 8.230 nan 0.000 0.426 93 N N 1.272 120.008 118.700 0.061 0.000 2.368 93 N HA -0.007 4.734 4.740 0.001 0.000 0.176 93 N C 0.358 175.920 175.510 0.086 0.000 1.021 93 N CA 0.710 53.796 53.050 0.061 0.000 0.888 93 N CB 0.591 39.103 38.487 0.041 0.000 0.995 93 N HN 0.394 nan 8.380 nan 0.000 0.437 94 K N 0.077 120.538 120.400 0.102 0.000 2.340 94 K HA 0.187 4.508 4.320 0.001 0.000 0.244 94 K C -1.747 174.980 176.600 0.211 0.000 0.973 94 K CA -0.604 55.760 56.287 0.128 0.000 0.828 94 K CB 1.530 34.078 32.500 0.080 0.000 1.226 94 K HN 0.093 nan 8.250 nan 0.000 0.437 95 W N 3.715 125.027 121.300 0.020 0.000 2.647 95 W HA 0.292 4.952 4.660 0.001 0.000 0.328 95 W C -0.659 175.878 176.519 0.030 0.000 1.018 95 W CA -0.284 57.062 57.345 0.002 0.000 1.245 95 W CB 1.190 30.622 29.460 -0.047 0.000 1.356 95 W HN 0.744 nan 8.180 nan 0.000 0.443 96 E N 4.023 123.884 120.200 -0.566 0.000 2.676 96 E HA 0.181 4.531 4.350 0.001 0.000 0.222 96 E C 0.290 176.643 176.600 -0.412 0.000 0.968 96 E CA -0.187 56.048 56.400 -0.275 0.000 1.090 96 E CB 0.953 30.669 29.700 0.026 0.000 1.066 96 E HN 0.314 nan 8.360 nan 0.000 0.496 97 I N 4.079 124.019 120.570 -1.050 0.000 2.505 97 I HA 0.095 4.266 4.170 0.001 0.000 0.287 97 I C -2.146 173.846 176.117 -0.207 0.000 1.104 97 I CA -1.887 59.018 61.300 -0.658 0.000 1.387 97 I CB 0.236 37.791 38.000 -0.742 0.000 1.404 97 I HN -0.202 nan 8.210 nan 0.000 0.528 98 P HA 0.226 nan 4.420 nan 0.000 0.275 98 P C -0.614 176.525 177.300 -0.268 0.000 1.227 98 P CA 0.049 62.994 63.100 -0.259 0.000 0.781 98 P CB 0.644 31.994 31.700 -0.582 0.000 0.906 99 I N 2.567 123.009 120.570 -0.213 0.000 2.382 99 I HA 0.222 4.393 4.170 0.001 0.000 0.285 99 I C 0.197 176.156 176.117 -0.263 0.000 1.007 99 I CA -1.207 59.922 61.300 -0.284 0.000 1.142 99 I CB 1.674 39.437 38.000 -0.395 0.000 1.289 99 I HN -0.018 nan 8.210 nan 0.000 0.453 100 V N 5.225 124.952 119.914 -0.310 0.000 2.715 100 V HA 0.038 4.159 4.120 0.001 0.000 0.299 100 V C 0.198 176.133 176.094 -0.265 0.000 1.054 100 V CA -0.137 61.982 62.300 -0.301 0.000 1.077 100 V CB 1.224 32.895 31.823 -0.253 0.000 0.972 100 V HN 0.802 nan 8.190 nan 0.000 0.484 101 C N 3.952 123.113 119.300 -0.233 0.000 2.273 101 C HA 0.421 4.881 4.460 0.001 0.000 0.328 101 C C 0.565 175.311 174.990 -0.407 0.000 1.275 101 C CA -0.470 58.386 59.018 -0.271 0.000 1.704 101 C CB 0.209 27.822 27.740 -0.213 0.000 2.326 101 C HN 0.961 nan 8.230 nan 0.000 0.517 102 D N 1.108 121.220 120.400 -0.480 0.000 2.861 102 D HA 0.120 4.761 4.640 0.001 0.000 0.357 102 D C 1.164 177.327 176.300 -0.228 0.000 1.250 102 D CA -0.136 53.625 54.000 -0.399 0.000 0.802 102 D CB 0.206 40.660 40.800 -0.577 0.000 1.141 102 D HN 0.609 nan 8.370 nan 0.000 0.489 103 E N -0.552 119.534 120.200 -0.190 0.000 2.160 103 E HA -0.177 4.173 4.350 0.001 0.000 0.195 103 E C 1.714 178.258 176.600 -0.094 0.000 0.991 103 E CA 1.298 57.616 56.400 -0.136 0.000 0.810 103 E CB 0.161 29.786 29.700 -0.125 0.000 0.742 103 E HN 0.445 nan 8.360 nan 0.000 0.466 104 S N 0.078 115.727 115.700 -0.086 0.000 2.481 104 S HA -0.063 4.407 4.470 0.001 0.000 0.231 104 S C 0.978 175.553 174.600 -0.041 0.000 0.996 104 S CA 0.623 58.789 58.200 -0.057 0.000 0.942 104 S CB 0.105 63.275 63.200 -0.051 0.000 0.768 104 S HN 0.132 nan 8.310 nan 0.000 0.520 105 R N 0.231 120.705 120.500 -0.043 0.000 3.954 105 R HA -0.171 4.169 4.340 0.001 0.000 0.422 105 R C 0.773 177.079 176.300 0.009 0.000 1.091 105 R CA 1.343 57.439 56.100 -0.006 0.000 1.168 105 R CB -2.440 27.860 30.300 -0.001 0.000 1.752 105 R HN 0.708 nan 8.270 nan 0.000 0.547 106 E N 0.094 120.288 120.200 -0.010 0.000 2.031 106 E HA -0.125 4.226 4.350 0.001 0.000 0.193 106 E C 1.603 178.211 176.600 0.013 0.000 0.994 106 E CA 1.705 58.103 56.400 -0.003 0.000 0.800 106 E CB -0.141 29.548 29.700 -0.017 0.000 0.752 106 E HN 0.382 nan 8.360 nan 0.000 0.447 107 L N 0.497 121.730 121.223 0.017 0.000 2.093 107 L HA -0.123 4.218 4.340 0.001 0.000 0.208 107 L C 2.562 179.492 176.870 0.099 0.000 1.085 107 L CA 0.817 55.682 54.840 0.041 0.000 0.755 107 L CB -0.475 41.591 42.059 0.012 0.000 0.904 107 L HN 0.156 nan 8.230 nan 0.000 0.435 108 A N 0.691 123.624 122.820 0.188 0.000 1.902 108 A HA -0.246 4.074 4.320 0.001 0.000 0.217 108 A C 2.007 179.626 177.584 0.058 0.000 1.181 108 A CA 2.297 54.406 52.037 0.121 0.000 0.623 108 A CB -0.799 18.299 19.000 0.163 0.000 0.818 108 A HN 0.493 nan 8.150 nan 0.000 0.443 109 N N -0.615 118.118 118.700 0.054 0.000 2.084 109 N HA -0.153 4.588 4.740 0.001 0.000 0.190 109 N C 1.847 177.387 175.510 0.050 0.000 1.030 109 N CA 1.536 54.612 53.050 0.043 0.000 0.849 109 N CB -0.178 38.327 38.487 0.030 0.000 1.012 109 N HN 0.573 nan 8.380 nan 0.000 0.423 110 K N 1.115 121.545 120.400 0.050 0.000 2.063 110 K HA -0.078 4.243 4.320 0.001 0.000 0.208 110 K C 1.558 178.257 176.600 0.165 0.000 1.048 110 K CA 1.019 57.355 56.287 0.082 0.000 0.928 110 K CB -0.063 32.472 32.500 0.057 0.000 0.713 110 K HN 0.181 nan 8.250 nan 0.000 0.442 111 L N 0.680 121.954 121.223 0.084 0.000 2.478 111 L HA -0.017 4.324 4.340 0.001 0.000 0.223 111 L C 0.263 177.262 176.870 0.214 0.000 1.140 111 L CA 0.387 55.298 54.840 0.117 0.000 0.842 111 L CB -0.140 41.877 42.059 -0.070 0.000 0.953 111 L HN 0.211 nan 8.230 nan 0.000 0.452 112 K N 0.660 121.138 120.400 0.129 0.000 3.117 112 K HA -0.186 4.135 4.320 0.001 0.000 0.269 112 K C 0.563 177.225 176.600 0.103 0.000 1.098 112 K CA 0.980 57.330 56.287 0.105 0.000 0.785 112 K CB -2.128 30.434 32.500 0.102 0.000 1.242 112 K HN 0.578 nan 8.250 nan 0.000 0.491 113 I N -3.321 117.297 120.570 0.080 0.000 3.891 113 I HA 0.174 4.344 4.170 0.001 0.000 0.331 113 I C 0.541 176.685 176.117 0.045 0.000 1.406 113 I CA -0.718 60.617 61.300 0.058 0.000 1.139 113 I CB 0.103 38.121 38.000 0.030 0.000 1.056 113 I HN -0.085 nan 8.210 nan 0.000 0.399 114 M N 2.107 121.736 119.600 0.049 0.000 2.248 114 M HA 0.115 4.595 4.480 0.001 0.000 0.337 114 M C -0.115 176.212 176.300 0.044 0.000 1.121 114 M CA 0.489 55.816 55.300 0.044 0.000 1.155 114 M CB 0.191 32.815 32.600 0.039 0.000 1.514 114 M HN 0.211 nan 8.290 nan 0.000 0.452 115 D N 1.020 121.444 120.400 0.040 0.000 2.341 115 D HA 0.004 4.644 4.640 0.001 0.000 0.245 115 D C 1.086 177.406 176.300 0.033 0.000 1.106 115 D CA 0.082 54.106 54.000 0.041 0.000 0.905 115 D CB 0.933 41.756 40.800 0.039 0.000 1.202 115 D HN 0.685 nan 8.370 nan 0.000 0.426 116 E N 1.596 121.815 120.200 0.033 0.000 2.110 116 E HA -0.273 4.077 4.350 0.001 0.000 0.193 116 E C 1.140 177.752 176.600 0.020 0.000 0.988 116 E CA 1.424 57.839 56.400 0.026 0.000 0.804 116 E CB 0.228 29.943 29.700 0.025 0.000 0.745 116 E HN 0.567 nan 8.360 nan 0.000 0.458 117 Q N -0.677 119.135 119.800 0.021 0.000 2.534 117 Q HA 0.114 4.454 4.340 0.001 0.000 0.252 117 Q C -0.279 175.729 176.000 0.014 0.000 0.850 117 Q CA -0.245 55.567 55.803 0.016 0.000 0.974 117 Q CB 0.869 29.617 28.738 0.015 0.000 1.205 117 Q HN 0.017 nan 8.270 nan 0.000 0.593 118 E N 2.123 122.333 120.200 0.017 0.000 2.366 118 E HA 0.092 4.442 4.350 0.001 0.000 0.266 118 E C -0.795 175.808 176.600 0.005 0.000 1.015 118 E CA 0.574 56.982 56.400 0.012 0.000 0.906 118 E CB 0.645 30.355 29.700 0.016 0.000 0.979 118 E HN 0.114 nan 8.360 nan 0.000 0.443 119 K N 2.182 122.582 120.400 -0.001 0.000 2.375 119 K HA 0.205 4.525 4.320 0.001 0.000 0.249 119 K C -0.359 176.232 176.600 -0.014 0.000 0.942 119 K CA -0.950 55.333 56.287 -0.007 0.000 0.806 119 K CB 1.518 34.015 32.500 -0.006 0.000 1.227 119 K HN 0.438 nan 8.250 nan 0.000 0.430 120 D N 0.545 120.933 120.400 -0.021 0.000 2.414 120 D HA 0.006 4.647 4.640 0.001 0.000 0.259 120 D C 1.073 177.359 176.300 -0.025 0.000 1.269 120 D CA -0.438 53.546 54.000 -0.027 0.000 1.028 120 D CB 0.560 41.339 40.800 -0.036 0.000 1.093 120 D HN 0.507 nan 8.370 nan 0.000 0.545 121 I N -0.697 119.856 120.570 -0.028 0.000 2.423 121 I HA -0.262 3.909 4.170 0.001 0.000 0.254 121 I C 1.707 177.808 176.117 -0.027 0.000 1.151 121 I CA 1.866 63.149 61.300 -0.028 0.000 1.421 121 I CB -0.220 37.759 38.000 -0.035 0.000 1.079 121 I HN 0.663 nan 8.210 nan 0.000 0.431 122 T N -2.534 112.003 114.554 -0.028 0.000 3.148 122 T HA 0.175 4.525 4.350 0.001 0.000 0.253 122 T C 1.433 176.120 174.700 -0.021 0.000 1.134 122 T CA 0.572 62.656 62.100 -0.026 0.000 1.051 122 T CB 0.141 68.991 68.868 -0.029 0.000 0.959 122 T HN 0.589 nan 8.240 nan 0.000 0.525 123 G N 0.929 109.718 108.800 -0.019 0.000 2.159 123 G HA2 -0.201 3.760 3.960 0.001 0.000 0.256 123 G HA3 -0.201 3.760 3.960 0.001 0.000 0.256 123 G C -0.074 174.817 174.900 -0.014 0.000 0.977 123 G CA 0.216 45.307 45.100 -0.015 0.000 0.652 123 G HN 0.632 nan 8.290 nan 0.000 0.531 124 L N 1.915 123.128 121.223 -0.017 0.000 2.399 124 L HA 0.446 4.787 4.340 0.001 0.000 0.266 124 L C -1.275 175.588 176.870 -0.012 0.000 1.114 124 L CA -2.228 52.603 54.840 -0.015 0.000 0.804 124 L CB 0.949 42.996 42.059 -0.021 0.000 1.146 124 L HN -0.045 nan 8.230 nan 0.000 0.451 125 P HA 0.207 nan 4.420 nan 0.000 0.272 125 P C -1.052 176.247 177.300 -0.001 0.000 1.230 125 P CA -0.109 62.992 63.100 0.000 0.000 0.788 125 P CB 0.982 32.687 31.700 0.008 0.000 0.949 126 L N -0.065 121.160 121.223 0.004 0.000 2.309 126 L HA 0.474 4.814 4.340 0.001 0.000 0.261 126 L C 1.025 177.909 176.870 0.023 0.000 1.021 126 L CA -0.929 53.913 54.840 0.002 0.000 0.823 126 L CB 1.892 43.943 42.059 -0.014 0.000 1.366 126 L HN 0.369 nan 8.230 nan 0.000 0.423 127 T N -2.107 112.468 114.554 0.035 0.000 2.856 127 T HA 0.234 4.585 4.350 0.001 0.000 0.306 127 T C 0.499 175.227 174.700 0.047 0.000 1.062 127 T CA -0.805 61.325 62.100 0.049 0.000 1.083 127 T CB 0.872 69.785 68.868 0.075 0.000 0.984 127 T HN 0.769 nan 8.240 nan 0.000 0.542 128 C N 1.784 121.118 119.300 0.056 0.000 2.605 128 C HA 0.596 5.056 4.460 0.001 0.000 0.340 128 C C 0.744 175.793 174.990 0.099 0.000 2.213 128 C CA -1.303 57.762 59.018 0.079 0.000 1.873 128 C CB -0.455 27.334 27.740 0.082 0.000 1.927 128 C HN 0.948 nan 8.230 nan 0.000 0.483 129 R N 0.757 121.337 120.500 0.133 0.000 2.522 129 R HA 0.408 4.748 4.340 0.001 0.000 0.290 129 R C 0.155 176.507 176.300 0.086 0.000 1.216 129 R CA -0.179 56.009 56.100 0.147 0.000 1.250 129 R CB 0.104 30.515 30.300 0.186 0.000 1.143 129 R HN 0.901 nan 8.270 nan 0.000 0.553 130 C N 1.163 120.495 119.300 0.054 0.000 2.403 130 C HA 0.708 5.168 4.460 0.001 0.000 0.361 130 C C -0.001 174.964 174.990 -0.042 0.000 1.274 130 C CA -0.916 58.083 59.018 -0.033 0.000 2.433 130 C CB 0.047 27.758 27.740 -0.048 0.000 2.323 130 C HN 0.673 nan 8.230 nan 0.000 0.614 131 L N 1.206 122.327 121.223 -0.170 0.000 2.464 131 L HA 0.554 4.894 4.340 0.001 0.000 0.266 131 L C -1.072 175.664 176.870 -0.223 0.000 0.965 131 L CA -0.134 54.629 54.840 -0.129 0.000 0.833 131 L CB 1.584 43.585 42.059 -0.096 0.000 1.296 131 L HN 0.681 nan 8.230 nan 0.000 0.405 132 F N 2.368 122.282 119.950 -0.060 0.000 2.449 132 F HA 0.501 5.028 4.527 0.001 0.000 0.342 132 F C -0.352 175.405 175.800 -0.072 0.000 1.127 132 F CA -0.394 57.625 58.000 0.032 0.000 0.975 132 F CB 1.436 40.430 39.000 -0.010 0.000 1.146 132 F HN 0.147 nan 8.300 nan 0.000 0.444 133 F N 4.631 124.713 119.950 0.219 0.000 2.391 133 F HA 0.537 5.064 4.527 0.001 0.000 0.359 133 F C -0.014 175.907 175.800 0.202 0.000 1.122 133 F CA -0.608 57.518 58.000 0.210 0.000 1.120 133 F CB 0.732 39.862 39.000 0.217 0.000 1.142 133 F HN 0.190 nan 8.300 nan 0.000 0.483 134 I N 2.789 123.510 120.570 0.251 0.000 2.433 134 I HA 0.289 4.459 4.170 0.001 0.000 0.292 134 I C 0.106 176.118 176.117 -0.175 0.000 1.001 134 I CA -0.597 60.728 61.300 0.042 0.000 1.119 134 I CB 1.981 39.918 38.000 -0.105 0.000 1.289 134 I HN 0.589 nan 8.210 nan 0.000 0.438 135 S N 5.078 120.501 115.700 -0.462 0.000 2.645 135 S HA 0.390 4.860 4.470 0.001 0.000 0.266 135 S C -2.004 172.097 174.600 -0.833 0.000 1.258 135 S CA -1.109 56.390 58.200 -1.169 0.000 0.990 135 S CB 0.944 63.597 63.200 -0.910 0.000 0.967 135 S HN 0.386 nan 8.310 nan 0.000 0.556 136 P HA -0.060 nan 4.420 nan 0.000 0.223 136 P C 0.569 177.677 177.300 -0.321 0.000 1.144 136 P CA 0.984 63.790 63.100 -0.490 0.000 0.783 136 P CB -0.024 31.462 31.700 -0.357 0.000 0.771 137 E N -0.975 119.055 120.200 -0.284 0.000 2.463 137 E HA 0.099 4.450 4.350 0.001 0.000 0.193 137 E C 0.380 176.862 176.600 -0.196 0.000 1.041 137 E CA -0.118 56.171 56.400 -0.185 0.000 0.879 137 E CB 0.059 29.708 29.700 -0.085 0.000 0.997 137 E HN 0.095 nan 8.360 nan 0.000 0.478 138 K N 0.352 120.604 120.400 -0.246 0.000 3.467 138 K HA -0.153 4.168 4.320 0.001 0.000 0.309 138 K C -0.347 176.236 176.600 -0.028 0.000 1.350 138 K CA 0.700 56.876 56.287 -0.185 0.000 0.934 138 K CB -1.313 31.000 32.500 -0.312 0.000 1.312 138 K HN 0.081 nan 8.250 nan 0.000 0.461 139 K N 0.729 121.105 120.400 -0.039 0.000 2.249 139 K HA 0.308 4.629 4.320 0.001 0.000 0.280 139 K C 0.112 176.776 176.600 0.106 0.000 1.033 139 K CA -0.432 55.887 56.287 0.053 0.000 0.946 139 K CB 0.797 33.327 32.500 0.050 0.000 1.005 139 K HN 0.081 nan 8.250 nan 0.000 0.469 140 I N 4.674 125.368 120.570 0.207 0.000 2.406 140 I HA -0.045 4.125 4.170 0.001 0.000 0.293 140 I C 1.185 177.455 176.117 0.255 0.000 1.101 140 I CA -0.030 61.447 61.300 0.295 0.000 1.334 140 I CB 0.431 38.683 38.000 0.421 0.000 1.421 140 I HN 0.430 nan 8.210 nan 0.000 0.513 141 K N 4.957 125.515 120.400 0.264 0.000 2.211 141 K HA 0.332 4.652 4.320 0.001 0.000 0.201 141 K C 0.403 177.121 176.600 0.197 0.000 1.052 141 K CA 0.381 56.811 56.287 0.239 0.000 0.973 141 K CB 0.253 32.934 32.500 0.301 0.000 0.766 141 K HN 0.686 nan 8.250 nan 0.000 0.466 142 A N 0.396 123.361 122.820 0.242 0.000 2.608 142 A HA 0.572 4.892 4.320 0.001 0.000 0.292 142 A C -0.981 176.766 177.584 0.271 0.000 1.066 142 A CA -0.486 51.636 52.037 0.143 0.000 0.676 142 A CB 1.294 20.214 19.000 -0.133 0.000 1.277 142 A HN 0.117 nan 8.150 nan 0.000 0.413 143 T N -1.834 112.814 114.554 0.158 0.000 2.894 143 T HA 0.757 5.108 4.350 0.001 0.000 0.309 143 T C -1.202 173.524 174.700 0.043 0.000 1.208 143 T CA -0.660 61.466 62.100 0.044 0.000 1.016 143 T CB 1.361 70.162 68.868 -0.112 0.000 1.192 143 T HN 1.392 nan 8.240 nan 0.000 0.491 144 V N 2.172 122.074 119.914 -0.021 0.000 2.841 144 V HA 0.601 4.721 4.120 0.001 0.000 0.310 144 V C -0.946 175.132 176.094 -0.027 0.000 1.090 144 V CA -0.984 61.325 62.300 0.014 0.000 0.930 144 V CB 2.005 33.810 31.823 -0.030 0.000 1.014 144 V HN 0.918 nan 8.190 nan 0.000 0.425 145 L N 4.594 125.879 121.223 0.104 0.000 2.388 145 L HA 0.523 4.863 4.340 0.001 0.000 0.267 145 L C -1.351 175.718 176.870 0.332 0.000 0.995 145 L CA -0.485 54.434 54.840 0.131 0.000 0.864 145 L CB 1.096 43.202 42.059 0.078 0.000 1.216 145 L HN 0.490 nan 8.230 nan 0.000 0.430 146 Y N 3.586 123.907 120.300 0.036 0.000 2.320 146 Y HA 0.450 5.000 4.550 0.001 0.000 0.324 146 Y C -1.939 173.989 175.900 0.046 0.000 1.190 146 Y CA -3.115 55.012 58.100 0.046 0.000 1.215 146 Y CB 0.759 39.254 38.460 0.058 0.000 1.221 146 Y HN 0.328 nan 8.280 nan 0.000 0.486 147 P HA 0.159 nan 4.420 nan 0.000 0.276 147 P C 0.013 177.380 177.300 0.111 0.000 1.252 147 P CA -0.098 63.060 63.100 0.096 0.000 0.802 147 P CB 1.174 32.899 31.700 0.042 0.000 1.035 148 A N 1.609 124.482 122.820 0.089 0.000 1.986 148 A HA -0.201 4.119 4.320 0.001 0.000 0.220 148 A C 1.964 179.596 177.584 0.079 0.000 1.171 148 A CA 2.720 54.809 52.037 0.087 0.000 0.640 148 A CB -2.189 16.848 19.000 0.062 0.000 0.811 148 A HN 0.696 nan 8.150 nan 0.000 0.451 149 T N -3.819 110.770 114.554 0.058 0.000 2.977 149 T HA 0.010 4.361 4.350 0.001 0.000 0.271 149 T C 0.568 175.298 174.700 0.051 0.000 1.105 149 T CA 1.571 63.697 62.100 0.044 0.000 1.116 149 T CB -0.439 68.443 68.868 0.023 0.000 0.878 149 T HN 0.247 nan 8.240 nan 0.000 0.509 150 T N 1.608 116.207 114.554 0.076 0.000 3.008 150 T HA 0.578 4.929 4.350 0.001 0.000 0.328 150 T C 0.327 175.137 174.700 0.183 0.000 1.020 150 T CA -0.722 61.426 62.100 0.080 0.000 1.043 150 T CB 1.094 69.945 68.868 -0.027 0.000 1.010 150 T HN 0.448 nan 8.240 nan 0.000 0.466 151 G N 2.532 111.430 108.800 0.162 0.000 2.491 151 G HA2 0.376 4.337 3.960 0.001 0.000 0.242 151 G HA3 0.376 4.337 3.960 0.001 0.000 0.242 151 G C 0.142 175.196 174.900 0.257 0.000 1.266 151 G CA -0.450 44.761 45.100 0.184 0.000 0.844 151 G HN 0.603 nan 8.290 nan 0.000 0.571 152 R N 0.223 120.838 120.500 0.193 0.000 2.649 152 R HA 0.134 4.475 4.340 0.001 0.000 0.270 152 R C 0.240 176.596 176.300 0.094 0.000 1.105 152 R CA -0.584 55.582 56.100 0.110 0.000 1.193 152 R CB 0.395 30.626 30.300 -0.116 0.000 1.120 152 R HN 0.552 nan 8.270 nan 0.000 0.561 153 N N 0.423 119.171 118.700 0.080 0.000 2.485 153 N HA 0.127 4.867 4.740 0.001 0.000 0.243 153 N C -0.108 175.401 175.510 -0.000 0.000 0.987 153 N CA -0.109 52.979 53.050 0.062 0.000 0.940 153 N CB 1.632 40.199 38.487 0.134 0.000 1.122 153 N HN 0.641 nan 8.380 nan 0.000 0.509 154 A N 3.969 126.727 122.820 -0.103 0.000 2.014 154 A HA -0.112 4.208 4.320 0.001 0.000 0.218 154 A C 1.536 179.093 177.584 -0.044 0.000 1.163 154 A CA 0.948 52.922 52.037 -0.104 0.000 0.652 154 A CB -0.603 18.300 19.000 -0.161 0.000 0.808 154 A HN 0.806 nan 8.150 nan 0.000 0.449 155 H N -0.469 118.639 119.070 0.063 0.000 2.352 155 H HA -0.148 4.408 4.556 0.001 0.000 0.299 155 H C 2.024 177.388 175.328 0.059 0.000 1.097 155 H CA 1.844 57.917 56.048 0.041 0.000 1.311 155 H CB -0.356 29.416 29.762 0.016 0.000 1.377 155 H HN 0.632 nan 8.280 nan 0.000 0.504 156 E N 1.188 121.502 120.200 0.190 0.000 2.160 156 E HA -0.110 4.241 4.350 0.001 0.000 0.195 156 E C 2.283 178.996 176.600 0.189 0.000 0.991 156 E CA 0.719 57.213 56.400 0.156 0.000 0.810 156 E CB -0.397 29.384 29.700 0.135 0.000 0.742 156 E HN 0.460 nan 8.360 nan 0.000 0.466 157 I N -0.251 120.453 120.570 0.223 0.000 2.252 157 I HA -0.214 3.957 4.170 0.001 0.000 0.245 157 I C 2.202 178.589 176.117 0.452 0.000 1.102 157 I CA 0.621 62.144 61.300 0.373 0.000 1.385 157 I CB -0.218 37.921 38.000 0.231 0.000 1.064 157 I HN 0.215 nan 8.210 nan 0.000 0.414 158 L N 0.835 122.241 121.223 0.305 0.000 2.072 158 L HA -0.127 4.214 4.340 0.001 0.000 0.205 158 L C 2.630 179.548 176.870 0.080 0.000 1.079 158 L CA 1.619 56.514 54.840 0.092 0.000 0.752 158 L CB -0.651 41.335 42.059 -0.122 0.000 0.906 158 L HN 0.056 nan 8.230 nan 0.000 0.436 159 R N -0.866 119.693 120.500 0.097 0.000 2.094 159 R HA -0.180 4.161 4.340 0.001 0.000 0.239 159 R C 2.072 178.468 176.300 0.160 0.000 1.137 159 R CA 2.314 58.475 56.100 0.103 0.000 0.943 159 R CB -0.462 29.895 30.300 0.096 0.000 0.850 159 R HN 0.348 nan 8.270 nan 0.000 0.433 160 V N 1.375 121.354 119.914 0.108 0.000 2.295 160 V HA -0.256 3.864 4.120 0.001 0.000 0.246 160 V C 2.335 178.400 176.094 -0.049 0.000 1.049 160 V CA 1.696 63.972 62.300 -0.040 0.000 1.024 160 V CB -0.587 31.049 31.823 -0.312 0.000 0.648 160 V HN 0.373 nan 8.190 nan 0.000 0.447 161 L N 0.186 121.478 121.223 0.115 0.000 2.042 161 L HA -0.210 4.131 4.340 0.001 0.000 0.210 161 L C 2.392 179.203 176.870 -0.097 0.000 1.076 161 L CA 2.054 56.945 54.840 0.086 0.000 0.749 161 L CB -0.681 41.526 42.059 0.247 0.000 0.893 161 L HN 0.211 nan 8.230 nan 0.000 0.432 162 K N -1.195 119.206 120.400 0.002 0.000 2.057 162 K HA -0.146 4.175 4.320 0.001 0.000 0.206 162 K C 2.352 179.002 176.600 0.084 0.000 1.050 162 K CA 1.358 57.669 56.287 0.041 0.000 0.935 162 K CB -0.314 32.265 32.500 0.132 0.000 0.715 162 K HN 0.414 nan 8.250 nan 0.000 0.439 163 S N 1.263 117.036 115.700 0.121 0.000 2.353 163 S HA -0.126 4.344 4.470 0.001 0.000 0.222 163 S C 1.938 176.446 174.600 -0.155 0.000 1.035 163 S CA 1.134 59.245 58.200 -0.148 0.000 1.025 163 S CB -0.257 62.860 63.200 -0.137 0.000 0.902 163 S HN 0.197 nan 8.310 nan 0.000 0.440 164 L N 0.866 122.003 121.223 -0.143 0.000 2.046 164 L HA -0.154 4.187 4.340 0.001 0.000 0.208 164 L C 2.917 179.673 176.870 -0.190 0.000 1.077 164 L CA 1.493 56.265 54.840 -0.114 0.000 0.747 164 L CB -0.622 41.382 42.059 -0.091 0.000 0.896 164 L HN 0.430 nan 8.230 nan 0.000 0.432 165 Q N -0.435 119.102 119.800 -0.438 0.000 2.049 165 Q HA -0.206 4.134 4.340 0.001 0.000 0.198 165 Q C 2.257 178.237 176.000 -0.033 0.000 0.971 165 Q CA 1.134 56.702 55.803 -0.392 0.000 0.833 165 Q CB -0.286 28.127 28.738 -0.541 0.000 0.896 165 Q HN 0.304 nan 8.270 nan 0.000 0.434 166 L N 1.240 122.437 121.223 -0.043 0.000 1.990 166 L HA -0.207 4.133 4.340 0.001 0.000 0.213 166 L C 2.426 179.310 176.870 0.024 0.000 1.072 166 L CA 2.688 57.529 54.840 0.003 0.000 0.755 166 L CB -1.130 40.904 42.059 -0.042 0.000 0.889 166 L HN 0.379 nan 8.230 nan 0.000 0.432 167 T N -4.088 110.465 114.554 -0.002 0.000 3.055 167 T HA -0.183 4.168 4.350 0.001 0.000 0.265 167 T C 1.878 176.649 174.700 0.119 0.000 1.111 167 T CA 0.788 62.899 62.100 0.017 0.000 1.118 167 T CB -0.862 67.983 68.868 -0.038 0.000 0.909 167 T HN 0.409 nan 8.240 nan 0.000 0.501 168 Y N 3.343 123.681 120.300 0.063 0.000 2.256 168 Y HA -0.132 4.418 4.550 0.001 0.000 0.288 168 Y C 2.577 178.538 175.900 0.103 0.000 1.155 168 Y CA 1.757 59.949 58.100 0.153 0.000 1.203 168 Y CB -0.441 38.211 38.460 0.320 0.000 0.980 168 Y HN 0.519 nan 8.280 nan 0.000 0.530 169 T N -4.609 110.011 114.554 0.110 0.000 3.018 169 T HA 0.171 4.521 4.350 0.001 0.000 0.246 169 T C 0.837 175.531 174.700 -0.010 0.000 1.026 169 T CA 0.450 62.563 62.100 0.022 0.000 1.081 169 T CB -0.346 68.581 68.868 0.099 0.000 0.970 169 T HN 0.251 nan 8.240 nan 0.000 0.475 170 T N 1.522 116.076 114.554 -0.001 0.000 2.907 170 T HA 0.617 4.968 4.350 0.001 0.000 0.292 170 T C -3.229 171.434 174.700 -0.062 0.000 1.043 170 T CA -2.124 59.953 62.100 -0.038 0.000 1.003 170 T CB 2.204 71.083 68.868 0.018 0.000 1.084 170 T HN -0.100 nan 8.240 nan 0.000 0.483 171 P HA 0.374 nan 4.420 nan 0.000 0.219 171 P C -0.409 176.929 177.300 0.064 0.000 1.847 171 P CA -0.385 62.650 63.100 -0.109 0.000 1.059 171 P CB -0.189 31.328 31.700 -0.306 0.000 1.900 172 V N -1.335 118.603 119.914 0.040 0.000 3.141 172 V HA 1.013 5.134 4.120 0.001 0.000 0.312 172 V C -0.849 175.200 176.094 -0.076 0.000 1.157 172 V CA -1.646 60.657 62.300 0.006 0.000 1.041 172 V CB 1.898 33.730 31.823 0.015 0.000 1.071 172 V HN 0.288 nan 8.190 nan 0.000 0.441 173 A N 0.984 123.731 122.820 -0.121 0.000 2.454 173 A HA 0.928 5.249 4.320 0.001 0.000 0.302 173 A C -0.106 177.328 177.584 -0.250 0.000 1.079 173 A CA -0.127 51.815 52.037 -0.158 0.000 0.731 173 A CB 1.802 20.741 19.000 -0.101 0.000 1.299 173 A HN 1.811 nan 8.150 nan 0.000 0.413 174 T N 0.989 115.337 114.554 -0.343 0.000 2.795 174 T HA 0.703 5.054 4.350 0.001 0.000 0.282 174 T C -2.069 172.535 174.700 -0.160 0.000 0.980 174 T CA -1.450 60.330 62.100 -0.534 0.000 1.012 174 T CB 1.027 69.248 68.868 -1.079 0.000 0.936 174 T HN 0.510 nan 8.240 nan 0.000 0.457 175 P HA 0.165 nan 4.420 nan 0.000 0.275 175 P C 0.460 177.857 177.300 0.163 0.000 1.270 175 P CA -0.637 62.545 63.100 0.136 0.000 0.791 175 P CB 0.451 32.308 31.700 0.263 0.000 1.089 176 V N 1.428 121.425 119.914 0.138 0.000 2.843 176 V HA -0.137 3.984 4.120 0.001 0.000 0.305 176 V C 0.755 176.941 176.094 0.153 0.000 1.120 176 V CA 0.839 63.214 62.300 0.125 0.000 1.254 176 V CB -1.163 30.718 31.823 0.096 0.000 0.901 176 V HN 0.715 nan 8.190 nan 0.000 0.503 177 N N 2.783 121.565 118.700 0.137 0.000 2.681 177 N HA -0.247 4.493 4.740 0.001 0.000 0.250 177 N C -0.490 175.107 175.510 0.145 0.000 1.133 177 N CA 1.459 54.577 53.050 0.113 0.000 0.732 177 N CB -1.625 36.901 38.487 0.064 0.000 1.107 177 N HN 0.846 nan 8.380 nan 0.000 0.559 178 W N 1.768 123.074 121.300 0.009 0.000 2.251 178 W HA 0.253 4.914 4.660 0.001 0.000 0.327 178 W C 0.191 176.704 176.519 -0.010 0.000 1.361 178 W CA 0.098 57.444 57.345 0.002 0.000 1.234 178 W CB 0.193 29.661 29.460 0.014 0.000 1.212 178 W HN 0.048 nan 8.180 nan 0.000 0.557 179 N N 3.755 121.925 118.700 -0.883 0.000 2.335 179 N HA 0.105 4.845 4.740 0.001 0.000 0.304 179 N C -1.093 173.375 175.510 -1.737 0.000 1.135 179 N CA -0.946 51.417 53.050 -1.145 0.000 0.817 179 N CB 1.248 39.410 38.487 -0.541 0.000 1.294 179 N HN 0.548 nan 8.380 nan 0.000 0.497 180 E N 0.251 119.593 120.200 -1.431 0.000 2.568 180 E HA -0.005 4.346 4.350 0.001 0.000 0.262 180 E C 0.821 177.166 176.600 -0.424 0.000 0.961 180 E CA 1.221 57.145 56.400 -0.792 0.000 0.945 180 E CB 0.119 29.609 29.700 -0.351 0.000 0.924 180 E HN 0.818 nan 8.360 nan 0.000 0.467 181 G N 3.847 112.552 108.800 -0.159 0.000 2.258 181 G HA2 -0.231 3.729 3.960 0.001 0.000 0.233 181 G HA3 -0.231 3.729 3.960 0.001 0.000 0.233 181 G C -0.164 174.700 174.900 -0.060 0.000 1.006 181 G CA 0.145 45.195 45.100 -0.084 0.000 0.620 181 G HN 0.638 nan 8.290 nan 0.000 0.511 182 D N 1.826 122.135 120.400 -0.152 0.000 2.357 182 D HA 0.455 5.096 4.640 0.001 0.000 0.242 182 D C 1.008 177.451 176.300 0.238 0.000 1.153 182 D CA 0.245 54.229 54.000 -0.027 0.000 0.918 182 D CB 0.607 41.328 40.800 -0.132 0.000 1.181 182 D HN 0.769 nan 8.370 nan 0.000 0.435 183 K N -0.155 120.342 120.400 0.161 0.000 2.326 183 K HA 0.321 4.641 4.320 0.001 0.000 0.275 183 K C -0.394 176.390 176.600 0.307 0.000 1.018 183 K CA -0.544 55.853 56.287 0.184 0.000 0.962 183 K CB 0.303 32.838 32.500 0.059 0.000 0.953 183 K HN 0.270 nan 8.250 nan 0.000 0.475 184 C N 1.549 120.979 119.300 0.216 0.000 2.478 184 C HA 0.443 4.903 4.460 0.001 0.000 0.379 184 C C 0.240 175.309 174.990 0.132 0.000 1.470 184 C CA -0.917 58.145 59.018 0.074 0.000 2.066 184 C CB 0.666 28.363 27.740 -0.072 0.000 2.001 184 C HN 0.860 nan 8.230 nan 0.000 0.550 185 C N 1.235 120.520 119.300 -0.024 0.000 2.351 185 C HA 0.549 5.009 4.460 0.001 0.000 0.326 185 C C 0.143 175.043 174.990 -0.151 0.000 1.272 185 C CA -0.571 58.363 59.018 -0.141 0.000 1.650 185 C CB 0.201 27.841 27.740 -0.166 0.000 2.257 185 C HN 0.643 nan 8.230 nan 0.000 0.505 186 V N 5.002 124.796 119.914 -0.200 0.000 2.655 186 V HA 0.053 4.174 4.120 0.001 0.000 0.300 186 V C 0.577 176.634 176.094 -0.061 0.000 1.044 186 V CA 0.118 62.342 62.300 -0.127 0.000 1.095 186 V CB 0.183 31.918 31.823 -0.147 0.000 0.952 186 V HN 0.794 nan 8.190 nan 0.000 0.485 187 I N 4.514 125.080 120.570 -0.006 0.000 2.588 187 I HA 0.260 4.430 4.170 0.001 0.000 0.283 187 I C -1.069 175.044 176.117 -0.008 0.000 1.119 187 I CA -1.352 59.937 61.300 -0.018 0.000 1.419 187 I CB 0.427 38.416 38.000 -0.019 0.000 1.394 187 I HN 0.423 nan 8.210 nan 0.000 0.562 188 P HA -0.103 nan 4.420 nan 0.000 0.226 188 P C 1.135 178.442 177.300 0.012 0.000 1.153 188 P CA 1.271 64.375 63.100 0.006 0.000 0.777 188 P CB -0.088 31.607 31.700 -0.009 0.000 0.794 189 T N -3.487 111.069 114.554 0.003 0.000 3.100 189 T HA 0.109 4.460 4.350 0.001 0.000 0.253 189 T C 0.758 175.467 174.700 0.015 0.000 1.118 189 T CA -0.308 61.796 62.100 0.006 0.000 1.058 189 T CB -0.683 68.183 68.868 -0.003 0.000 0.953 189 T HN -0.107 nan 8.240 nan 0.000 0.515 190 L N 3.498 124.734 121.223 0.023 0.000 2.485 190 L HA 0.304 4.645 4.340 0.001 0.000 0.279 190 L C -0.344 176.560 176.870 0.057 0.000 1.124 190 L CA -0.308 54.557 54.840 0.042 0.000 0.888 190 L CB 0.191 42.286 42.059 0.060 0.000 1.217 190 L HN 0.206 nan 8.230 nan 0.000 0.464 191 Q N 2.331 122.162 119.800 0.052 0.000 2.286 191 Q HA -0.035 4.305 4.340 0.001 0.000 0.290 191 Q C 0.891 176.929 176.000 0.064 0.000 1.049 191 Q CA 0.625 56.458 55.803 0.049 0.000 0.923 191 Q CB 0.154 28.916 28.738 0.040 0.000 1.183 191 Q HN 0.658 nan 8.270 nan 0.000 0.383 192 D N 2.071 122.502 120.400 0.053 0.000 2.190 192 D HA -0.261 4.379 4.640 0.001 0.000 0.200 192 D C 1.087 177.422 176.300 0.057 0.000 0.992 192 D CA 1.564 55.597 54.000 0.056 0.000 0.854 192 D CB -0.009 40.813 40.800 0.037 0.000 0.936 192 D HN 0.817 nan 8.370 nan 0.000 0.462 193 D N -0.071 120.355 120.400 0.044 0.000 2.218 193 D HA -0.250 4.391 4.640 0.001 0.000 0.194 193 D C 1.252 177.578 176.300 0.043 0.000 1.007 193 D CA 1.360 55.382 54.000 0.036 0.000 0.879 193 D CB -0.061 40.755 40.800 0.028 0.000 0.918 193 D HN 0.398 nan 8.370 nan 0.000 0.449 194 E N -1.040 119.201 120.200 0.068 0.000 2.609 194 E HA 0.159 4.510 4.350 0.001 0.000 0.208 194 E C 1.100 177.785 176.600 0.142 0.000 1.013 194 E CA -0.216 56.233 56.400 0.082 0.000 1.093 194 E CB 0.148 29.909 29.700 0.103 0.000 1.129 194 E HN 0.397 nan 8.360 nan 0.000 0.450 195 I N 0.044 120.702 120.570 0.146 0.000 2.731 195 I HA -0.127 4.043 4.170 0.001 0.000 0.260 195 I C 2.269 178.522 176.117 0.227 0.000 1.138 195 I CA 0.669 62.122 61.300 0.256 0.000 1.461 195 I CB 0.276 38.431 38.000 0.257 0.000 1.128 195 I HN 0.139 nan 8.210 nan 0.000 0.438 196 S N 0.352 116.122 115.700 0.117 0.000 2.461 196 S HA -0.139 4.331 4.470 0.001 0.000 0.228 196 S C 1.961 176.562 174.600 0.001 0.000 1.005 196 S CA 0.584 58.832 58.200 0.080 0.000 0.942 196 S CB -0.238 62.994 63.200 0.053 0.000 0.776 196 S HN 0.298 nan 8.310 nan 0.000 0.514 197 K N 0.249 120.612 120.400 -0.062 0.000 2.147 197 K HA -0.136 4.185 4.320 0.001 0.000 0.205 197 K C 1.860 178.256 176.600 -0.339 0.000 1.049 197 K CA 1.542 57.710 56.287 -0.199 0.000 0.936 197 K CB -0.113 32.234 32.500 -0.254 0.000 0.722 197 K HN 0.528 nan 8.250 nan 0.000 0.446 198 H N -1.934 116.977 119.070 -0.265 0.000 2.545 198 H HA 0.126 4.682 4.556 0.001 0.000 0.283 198 H C -0.302 174.665 175.328 -0.602 0.000 0.997 198 H CA 0.352 56.074 56.048 -0.543 0.000 1.269 198 H CB 0.524 29.728 29.762 -0.930 0.000 1.451 198 H HN -0.017 nan 8.280 nan 0.000 0.508 199 F N 1.601 121.628 119.950 0.127 0.000 2.382 199 F HA 0.311 4.838 4.527 0.001 0.000 0.361 199 F C 1.284 177.114 175.800 0.051 0.000 1.109 199 F CA -0.757 57.291 58.000 0.080 0.000 1.031 199 F CB 1.620 40.663 39.000 0.071 0.000 1.234 199 F HN -0.270 nan 8.300 nan 0.000 0.445 200 K N 1.417 121.925 120.400 0.180 0.000 2.059 200 K HA -0.225 4.096 4.320 0.001 0.000 0.212 200 K C 0.662 177.337 176.600 0.126 0.000 1.050 200 K CA 1.404 57.761 56.287 0.116 0.000 0.927 200 K CB -0.175 32.378 32.500 0.087 0.000 0.714 200 K HN 0.606 nan 8.250 nan 0.000 0.447 201 N N 0.446 119.237 118.700 0.152 0.000 2.408 201 N HA -0.003 4.738 4.740 0.001 0.000 0.260 201 N C -0.741 174.821 175.510 0.088 0.000 1.242 201 N CA -0.461 52.650 53.050 0.101 0.000 0.959 201 N CB 0.761 39.298 38.487 0.084 0.000 1.201 201 N HN -0.064 nan 8.380 nan 0.000 0.511 202 E N 0.708 120.936 120.200 0.048 0.000 2.343 202 E HA 0.263 4.613 4.350 0.001 0.000 0.269 202 E C -0.589 176.010 176.600 -0.003 0.000 1.047 202 E CA -0.052 56.366 56.400 0.031 0.000 0.874 202 E CB 0.816 30.531 29.700 0.025 0.000 1.033 202 E HN 0.336 nan 8.360 nan 0.000 0.409 203 I N 1.894 122.456 120.570 -0.013 0.000 2.365 203 I HA 0.142 4.312 4.170 0.001 0.000 0.291 203 I C 0.224 176.340 176.117 -0.003 0.000 1.004 203 I CA -0.166 61.107 61.300 -0.046 0.000 1.311 203 I CB 1.316 39.275 38.000 -0.069 0.000 1.401 203 I HN 0.321 nan 8.210 nan 0.000 0.491 204 T N 6.391 120.964 114.554 0.032 0.000 2.928 204 T HA 0.472 4.823 4.350 0.001 0.000 0.284 204 T C -0.483 174.264 174.700 0.079 0.000 1.008 204 T CA -0.633 61.512 62.100 0.075 0.000 1.057 204 T CB 1.070 70.012 68.868 0.123 0.000 1.018 204 T HN 0.448 nan 8.240 nan 0.000 0.493 205 K N 1.178 121.615 120.400 0.061 0.000 2.501 205 K HA 0.622 4.943 4.320 0.001 0.000 0.252 205 K C -1.642 174.968 176.600 0.015 0.000 0.934 205 K CA -0.782 55.505 56.287 0.001 0.000 0.797 205 K CB 2.441 34.921 32.500 -0.033 0.000 1.270 205 K HN 0.257 nan 8.250 nan 0.000 0.431 206 V N 2.573 122.471 119.914 -0.025 0.000 2.349 206 V HA 0.130 4.251 4.120 0.001 0.000 0.284 206 V C -0.153 175.882 176.094 -0.098 0.000 1.014 206 V CA -0.927 61.361 62.300 -0.019 0.000 0.826 206 V CB 0.950 32.797 31.823 0.040 0.000 1.009 206 V HN 0.827 nan 8.190 nan 0.000 0.431 207 E N 6.174 126.330 120.200 -0.075 0.000 2.452 207 E HA 0.217 4.568 4.350 0.001 0.000 0.261 207 E C -0.659 175.885 176.600 -0.092 0.000 0.987 207 E CA -0.138 56.207 56.400 -0.090 0.000 0.926 207 E CB 0.730 30.398 29.700 -0.054 0.000 0.934 207 E HN 0.432 nan 8.360 nan 0.000 0.452 208 M N 3.618 123.146 119.600 -0.119 0.000 2.537 208 M HA 0.215 4.695 4.480 0.001 0.000 0.324 208 M C -1.822 174.459 176.300 -0.031 0.000 1.187 208 M CA -2.683 52.565 55.300 -0.088 0.000 0.993 208 M CB 0.982 33.490 32.600 -0.154 0.000 1.666 208 M HN 0.388 nan 8.290 nan 0.000 0.461 209 P HA -0.140 nan 4.420 nan 0.000 0.218 209 P C 1.216 178.528 177.300 0.019 0.000 1.146 209 P CA 1.383 64.489 63.100 0.010 0.000 0.813 209 P CB -0.034 31.677 31.700 0.018 0.000 0.778 210 S N -0.808 114.915 115.700 0.039 0.000 2.555 210 S HA -0.077 4.394 4.470 0.001 0.000 0.230 210 S C 1.109 175.731 174.600 0.038 0.000 0.978 210 S CA 0.496 58.729 58.200 0.055 0.000 0.934 210 S CB -1.023 62.245 63.200 0.114 0.000 0.766 210 S HN 0.149 nan 8.310 nan 0.000 0.533 211 K N 0.173 120.578 120.400 0.009 0.000 3.013 211 K HA -0.219 4.101 4.320 0.001 0.000 0.275 211 K C -0.320 176.278 176.600 -0.004 0.000 1.086 211 K CA 1.256 57.537 56.287 -0.009 0.000 0.814 211 K CB -1.573 30.925 32.500 -0.003 0.000 1.212 211 K HN 0.602 nan 8.250 nan 0.000 0.468 212 K N 1.056 121.472 120.400 0.027 0.000 2.138 212 K HA 0.125 4.446 4.320 0.001 0.000 0.251 212 K C 0.740 177.310 176.600 -0.049 0.000 1.015 212 K CA -0.425 55.903 56.287 0.067 0.000 0.917 212 K CB 0.492 33.135 32.500 0.239 0.000 1.021 212 K HN -0.071 nan 8.250 nan 0.000 0.485 213 K N 1.288 121.683 120.400 -0.008 0.000 2.699 213 K HA 0.052 4.373 4.320 0.001 0.000 0.210 213 K C 0.375 176.916 176.600 -0.098 0.000 1.076 213 K CA 0.070 56.305 56.287 -0.087 0.000 1.109 213 K CB -0.141 32.338 32.500 -0.035 0.000 0.862 213 K HN 0.661 nan 8.250 nan 0.000 0.470 214 Y N -1.654 118.609 120.300 -0.062 0.000 2.420 214 Y HA 0.232 4.783 4.550 0.001 0.000 0.292 214 Y C 0.497 176.310 175.900 -0.145 0.000 1.119 214 Y CA -0.519 57.529 58.100 -0.087 0.000 1.229 214 Y CB -0.185 38.232 38.460 -0.072 0.000 1.026 214 Y HN 0.020 nan 8.280 nan 0.000 0.554 215 L N 3.594 124.491 121.223 -0.543 0.000 2.382 215 L HA 0.257 4.598 4.340 0.001 0.000 0.259 215 L C -0.595 176.029 176.870 -0.409 0.000 1.291 215 L CA 0.048 54.624 54.840 -0.440 0.000 1.176 215 L CB -0.909 40.856 42.059 -0.490 0.000 1.373 215 L HN 0.186 nan 8.230 nan 0.000 0.426 216 R N 2.785 123.027 120.500 -0.430 0.000 2.437 216 R HA 0.517 4.858 4.340 0.001 0.000 0.310 216 R C -1.148 174.832 176.300 -0.533 0.000 0.955 216 R CA -0.564 55.324 56.100 -0.353 0.000 0.851 216 R CB 1.488 31.668 30.300 -0.200 0.000 1.161 216 R HN 0.157 nan 8.270 nan 0.000 0.446 217 F N 1.140 121.033 119.950 -0.095 0.000 2.523 217 F HA 0.598 5.126 4.527 0.001 0.000 0.329 217 F C -0.020 175.680 175.800 -0.167 0.000 1.061 217 F CA -0.985 56.952 58.000 -0.106 0.000 0.967 217 F CB 1.961 40.926 39.000 -0.058 0.000 1.218 217 F HN 0.080 nan 8.300 nan 0.000 0.480 218 V N 2.724 122.648 119.914 0.017 0.000 2.733 218 V HA 0.443 4.564 4.120 0.001 0.000 0.306 218 V C -1.289 174.792 176.094 -0.021 0.000 1.084 218 V CA -0.654 61.568 62.300 -0.130 0.000 0.905 218 V CB 1.719 33.219 31.823 -0.538 0.000 1.010 218 V HN 0.759 nan 8.190 nan 0.000 0.424 219 N N 5.949 124.652 118.700 0.005 0.000 2.442 219 N HA 0.387 5.128 4.740 0.001 0.000 0.265 219 N C -0.415 175.133 175.510 0.063 0.000 1.138 219 N CA 0.089 53.164 53.050 0.042 0.000 0.956 219 N CB 0.580 39.084 38.487 0.030 0.000 1.067 219 N HN 0.748 nan 8.380 nan 0.000 0.474 220 L N 0.000 121.283 121.223 0.101 0.000 2.949 220 L HA 0.000 4.341 4.340 0.001 0.000 0.249 220 L CA 0.000 54.923 54.840 0.139 0.000 0.813 220 L CB 0.000 42.160 42.059 0.167 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502