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 1e6d_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.310 176.300 0.017 0.000 2.045 11 D CA 0.000 54.005 54.000 0.008 0.000 0.868 11 D CB 0.000 40.806 40.800 0.010 0.000 0.688 12 L N 0.989 122.223 121.223 0.017 0.000 2.079 12 L HA 0.042 4.382 4.340 0.000 0.000 0.210 12 L C 2.528 179.419 176.870 0.034 0.000 1.081 12 L CA 2.962 57.816 54.840 0.023 0.000 0.752 12 L CB -0.868 41.200 42.059 0.015 0.000 0.896 12 L HN 0.645 nan 8.230 nan 0.000 0.433 13 A N -1.977 120.861 122.820 0.031 0.000 1.930 13 A HA -0.153 4.167 4.320 0.000 0.000 0.217 13 A C 2.384 180.009 177.584 0.068 0.000 1.175 13 A CA 1.797 53.858 52.037 0.040 0.000 0.627 13 A CB -0.745 18.273 19.000 0.030 0.000 0.815 13 A HN 0.482 nan 8.150 nan 0.000 0.443 14 S N -0.450 115.290 115.700 0.067 0.000 2.383 14 S HA -0.117 4.353 4.470 0.000 0.000 0.227 14 S C 1.844 176.523 174.600 0.131 0.000 1.026 14 S CA 1.334 59.590 58.200 0.093 0.000 0.981 14 S CB -0.382 62.849 63.200 0.052 0.000 0.818 14 S HN 0.537 nan 8.310 nan 0.000 0.472 15 L N 1.973 123.254 121.223 0.096 0.000 2.056 15 L HA 0.033 4.373 4.340 0.000 0.000 0.207 15 L C 2.289 179.266 176.870 0.178 0.000 1.078 15 L CA 1.822 56.735 54.840 0.121 0.000 0.749 15 L CB -0.933 41.169 42.059 0.071 0.000 0.901 15 L HN 0.221 nan 8.230 nan 0.000 0.433 16 A N -0.378 122.520 122.820 0.130 0.000 1.877 16 A HA -0.207 4.113 4.320 0.000 0.000 0.216 16 A C 2.286 179.975 177.584 0.174 0.000 1.186 16 A CA 2.016 54.125 52.037 0.120 0.000 0.620 16 A CB -0.966 18.071 19.000 0.062 0.000 0.822 16 A HN 0.497 nan 8.150 nan 0.000 0.443 17 I N -1.935 118.750 120.570 0.192 0.000 2.315 17 I HA -0.166 4.004 4.170 0.000 0.000 0.248 17 I C 2.172 178.533 176.117 0.407 0.000 1.117 17 I CA 1.352 62.802 61.300 0.250 0.000 1.404 17 I CB -0.392 37.752 38.000 0.240 0.000 1.071 17 I HN 0.484 nan 8.210 nan 0.000 0.419 18 Y N 0.337 120.794 120.300 0.261 0.000 2.200 18 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 18 Y C 2.609 178.657 175.900 0.247 0.000 1.137 18 Y CA 1.929 60.194 58.100 0.275 0.000 1.163 18 Y CB -0.395 38.165 38.460 0.166 0.000 0.988 18 Y HN 0.139 nan 8.280 nan 0.000 0.518 19 S N 0.269 116.124 115.700 0.258 0.000 2.368 19 S HA -0.214 4.256 4.470 0.000 0.000 0.225 19 S C 1.763 176.413 174.600 0.083 0.000 1.030 19 S CA 1.482 59.766 58.200 0.140 0.000 0.999 19 S CB -0.834 62.455 63.200 0.147 0.000 0.844 19 S HN 0.605 nan 8.310 nan 0.000 0.459 20 F N 0.719 120.674 119.950 0.010 0.000 2.126 20 F HA -0.132 4.395 4.527 0.000 0.000 0.299 20 F C 1.737 177.485 175.800 -0.086 0.000 1.096 20 F CA 1.366 59.327 58.000 -0.064 0.000 1.255 20 F CB -0.375 38.511 39.000 -0.190 0.000 0.997 20 F HN 0.244 nan 8.300 nan 0.000 0.479 21 W N 0.372 121.711 121.300 0.066 0.000 2.425 21 W HA -0.103 4.557 4.660 0.000 0.000 0.277 21 W C 2.215 178.628 176.519 -0.176 0.000 1.231 21 W CA 0.975 58.292 57.345 -0.047 0.000 1.248 21 W CB -0.317 29.127 29.460 -0.027 0.000 1.117 21 W HN 0.023 nan 8.180 nan 0.000 0.568 22 I N -1.290 119.268 120.570 -0.020 0.000 2.406 22 I HA -0.242 3.928 4.170 0.000 0.000 0.249 22 I C 2.239 178.315 176.117 -0.069 0.000 1.122 22 I CA 0.864 62.121 61.300 -0.072 0.000 1.431 22 I CB -0.636 37.291 38.000 -0.121 0.000 1.087 22 I HN -0.080 nan 8.210 nan 0.000 0.424 23 F N 1.625 121.424 119.950 -0.253 0.000 2.102 23 F HA -0.253 4.274 4.527 0.000 0.000 0.298 23 F C 2.163 177.778 175.800 -0.308 0.000 1.105 23 F CA 1.531 59.357 58.000 -0.290 0.000 1.239 23 F CB -0.351 38.417 39.000 -0.387 0.000 0.991 23 F HN -0.073 nan 8.300 nan 0.000 0.474 24 L N 0.832 121.713 121.223 -0.569 0.000 2.079 24 L HA -0.094 4.246 4.340 0.000 0.000 0.210 24 L C 2.502 179.221 176.870 -0.252 0.000 1.081 24 L CA 2.040 56.572 54.840 -0.512 0.000 0.752 24 L CB -1.362 40.455 42.059 -0.402 0.000 0.896 24 L HN 0.245 nan 8.230 nan 0.000 0.433 25 A N -1.007 121.744 122.820 -0.115 0.000 1.898 25 A HA -0.026 4.294 4.320 0.000 0.000 0.216 25 A C 2.331 179.902 177.584 -0.021 0.000 1.181 25 A CA 1.373 53.403 52.037 -0.011 0.000 0.620 25 A CB -1.397 17.612 19.000 0.015 0.000 0.819 25 A HN 0.491 nan 8.150 nan 0.000 0.442 26 G N -0.301 108.429 108.800 -0.116 0.000 2.408 26 G HA2 -0.095 3.866 3.960 0.000 0.000 0.217 26 G HA3 -0.095 3.866 3.960 0.000 0.000 0.217 26 G C 1.474 176.345 174.900 -0.049 0.000 1.150 26 G CA 1.129 46.185 45.100 -0.073 0.000 0.776 26 G HN 0.463 nan 8.290 nan 0.000 0.542 27 L N 0.676 121.724 121.223 -0.292 0.000 2.046 27 L HA 0.115 4.456 4.340 0.000 0.000 0.208 27 L C 2.617 179.475 176.870 -0.020 0.000 1.077 27 L CA 1.354 56.044 54.840 -0.250 0.000 0.747 27 L CB -0.345 41.355 42.059 -0.599 0.000 0.896 27 L HN 0.240 nan 8.230 nan 0.000 0.432 28 I N -1.724 118.828 120.570 -0.029 0.000 2.315 28 I HA -0.314 3.856 4.170 0.000 0.000 0.248 28 I C 2.306 178.441 176.117 0.030 0.000 1.117 28 I CA 1.369 62.672 61.300 0.006 0.000 1.404 28 I CB -0.364 37.661 38.000 0.042 0.000 1.071 28 I HN 0.355 nan 8.210 nan 0.000 0.419 29 Y N 0.757 121.087 120.300 0.051 0.000 2.114 29 Y HA -0.380 4.170 4.550 0.000 0.000 0.284 29 Y C 2.631 178.558 175.900 0.044 0.000 1.143 29 Y CA 1.942 60.133 58.100 0.151 0.000 1.135 29 Y CB -0.639 37.926 38.460 0.175 0.000 0.980 29 Y HN 0.226 nan 8.280 nan 0.000 0.499 30 Y N 0.297 120.626 120.300 0.048 0.000 2.128 30 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 30 Y C 2.043 177.852 175.900 -0.153 0.000 1.154 30 Y CA 2.015 60.088 58.100 -0.046 0.000 1.149 30 Y CB -0.762 37.695 38.460 -0.006 0.000 0.976 30 Y HN 0.187 nan 8.280 nan 0.000 0.505 31 L N 0.013 121.027 121.223 -0.349 0.000 2.046 31 L HA -0.241 4.099 4.340 0.000 0.000 0.208 31 L C 2.633 179.233 176.870 -0.449 0.000 1.077 31 L CA 1.863 56.447 54.840 -0.427 0.000 0.747 31 L CB -0.646 41.305 42.059 -0.179 0.000 0.896 31 L HN 0.281 nan 8.230 nan 0.000 0.432 32 Q N 0.102 119.610 119.800 -0.487 0.000 2.079 32 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 32 Q C 2.169 177.784 176.000 -0.641 0.000 0.974 32 Q CA 2.586 58.001 55.803 -0.646 0.000 0.840 32 Q CB -0.398 27.676 28.738 -1.107 0.000 0.898 32 Q HN 0.581 nan 8.270 nan 0.000 0.430 33 T N -1.723 112.452 114.554 -0.631 0.000 2.788 33 T HA -0.100 4.250 4.350 0.000 0.000 0.268 33 T C 1.489 175.943 174.700 -0.411 0.000 1.044 33 T CA 1.203 63.005 62.100 -0.496 0.000 1.139 33 T CB -0.310 68.306 68.868 -0.419 0.000 0.867 33 T HN 0.212 nan 8.240 nan 0.000 0.454 34 E N 1.636 121.555 120.200 -0.469 0.000 2.204 34 E HA -0.020 4.330 4.350 0.000 0.000 0.195 34 E C 1.744 178.182 176.600 -0.271 0.000 0.990 34 E CA 0.532 56.707 56.400 -0.374 0.000 0.821 34 E CB -0.361 29.043 29.700 -0.493 0.000 0.750 34 E HN 0.626 nan 8.360 nan 0.000 0.477 35 N N -0.057 118.462 118.700 -0.301 0.000 2.383 35 N HA 0.066 4.806 4.740 0.000 0.000 0.192 35 N C 0.827 176.206 175.510 -0.217 0.000 1.141 35 N CA 0.166 53.085 53.050 -0.219 0.000 0.851 35 N CB 0.208 38.570 38.487 -0.209 0.000 0.976 35 N HN 0.196 nan 8.380 nan 0.000 0.465 36 M N -0.442 118.963 119.600 -0.325 0.000 2.475 36 M HA 0.190 4.670 4.480 0.000 0.000 0.283 36 M C 1.266 177.459 176.300 -0.179 0.000 1.165 36 M CA -0.035 54.984 55.300 -0.468 0.000 0.976 36 M CB 0.485 32.591 32.600 -0.823 0.000 1.428 36 M HN -0.099 nan 8.290 nan 0.000 0.495 37 R N 0.749 121.196 120.500 -0.088 0.000 2.276 37 R HA 0.068 4.409 4.340 0.000 0.000 0.203 37 R C -0.052 176.279 176.300 0.051 0.000 1.017 37 R CA 0.769 56.860 56.100 -0.014 0.000 1.010 37 R CB 0.297 30.597 30.300 0.000 0.000 0.900 37 R HN 0.389 nan 8.270 nan 0.000 0.469 38 E N -0.869 119.382 120.200 0.085 0.000 2.293 38 E HA 0.286 4.636 4.350 0.000 0.000 0.270 38 E C 0.017 176.713 176.600 0.161 0.000 0.879 38 E CA -0.179 56.279 56.400 0.097 0.000 0.756 38 E CB 2.092 31.827 29.700 0.058 0.000 1.208 38 E HN 0.168 nan 8.360 nan 0.000 0.428 39 G N 1.684 110.540 108.800 0.093 0.000 2.195 39 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 39 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 39 G C -0.443 174.392 174.900 -0.108 0.000 0.984 39 G CA 0.104 45.201 45.100 -0.005 0.000 0.633 39 G HN 0.407 nan 8.290 nan 0.000 0.525 40 Y N 0.926 121.213 120.300 -0.022 0.000 2.487 40 Y HA 0.620 5.170 4.550 0.000 0.000 0.337 40 Y C -1.860 174.033 175.900 -0.013 0.000 1.076 40 Y CA -2.347 55.742 58.100 -0.018 0.000 1.115 40 Y CB 1.406 39.853 38.460 -0.021 0.000 1.235 40 Y HN -0.032 nan 8.280 nan 0.000 0.468 41 P HA 0.172 nan 4.420 nan 0.000 0.272 41 P C -0.683 176.595 177.300 -0.036 0.000 1.230 41 P CA -0.410 62.764 63.100 0.124 0.000 0.788 41 P CB 0.610 32.357 31.700 0.079 0.000 0.949 42 L N 0.904 122.082 121.223 -0.076 0.000 2.467 42 L HA 0.150 4.490 4.340 0.000 0.000 0.270 42 L C 1.010 177.835 176.870 -0.076 0.000 1.205 42 L CA 0.504 55.250 54.840 -0.157 0.000 0.828 42 L CB -0.148 41.834 42.059 -0.128 0.000 1.101 42 L HN 0.386 nan 8.230 nan 0.000 0.479 43 E N 1.055 121.203 120.200 -0.087 0.000 2.336 43 E HA 0.352 4.702 4.350 0.000 0.000 0.267 43 E C -1.055 175.517 176.600 -0.046 0.000 0.906 43 E CA -0.990 55.376 56.400 -0.058 0.000 0.781 43 E CB 1.685 31.345 29.700 -0.067 0.000 1.261 43 E HN 0.497 nan 8.360 nan 0.000 0.436 44 N N 1.079 119.762 118.700 -0.028 0.000 2.408 44 N HA 0.025 4.765 4.740 0.000 0.000 0.260 44 N C 0.561 176.058 175.510 -0.022 0.000 1.242 44 N CA 0.041 53.083 53.050 -0.015 0.000 0.959 44 N CB 0.607 39.093 38.487 -0.002 0.000 1.201 44 N HN 0.519 nan 8.380 nan 0.000 0.511 45 E N -0.005 120.193 120.200 -0.002 0.000 2.331 45 E HA -0.196 4.154 4.350 0.000 0.000 0.199 45 E C 0.166 176.744 176.600 -0.036 0.000 1.008 45 E CA 0.976 57.367 56.400 -0.014 0.000 0.843 45 E CB -0.046 29.704 29.700 0.084 0.000 0.761 45 E HN 0.536 nan 8.360 nan 0.000 0.507 46 D N -1.054 119.336 120.400 -0.017 0.000 2.339 46 D HA 0.047 4.687 4.640 0.000 0.000 0.217 46 D C 1.298 177.579 176.300 -0.032 0.000 1.050 46 D CA 0.654 54.642 54.000 -0.020 0.000 0.856 46 D CB 0.446 41.243 40.800 -0.004 0.000 0.922 46 D HN 0.170 nan 8.370 nan 0.000 0.518 47 G N 0.048 108.824 108.800 -0.041 0.000 2.194 47 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 47 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 47 G C 0.483 175.365 174.900 -0.030 0.000 0.987 47 G CA 0.309 45.384 45.100 -0.042 0.000 0.635 47 G HN 0.751 nan 8.290 nan 0.000 0.520 48 T N -0.320 114.222 114.554 -0.021 0.000 2.899 48 T HA 0.640 4.990 4.350 0.000 0.000 0.284 48 T C -2.653 172.039 174.700 -0.014 0.000 1.004 48 T CA -1.698 60.394 62.100 -0.013 0.000 1.043 48 T CB 2.166 71.030 68.868 -0.007 0.000 1.013 48 T HN 0.052 nan 8.240 nan 0.000 0.518 49 P HA 0.326 nan 4.420 nan 0.000 0.267 49 P C -0.415 176.885 177.300 -0.001 0.000 1.209 49 P CA -0.236 62.862 63.100 -0.003 0.000 0.763 49 P CB 0.013 31.717 31.700 0.006 0.000 0.816 50 A N 3.712 126.531 122.820 -0.003 0.000 2.386 50 A HA 0.457 4.777 4.320 0.000 0.000 0.248 50 A C 1.630 179.221 177.584 0.012 0.000 1.082 50 A CA 0.311 52.349 52.037 0.002 0.000 0.789 50 A CB -0.047 18.951 19.000 -0.003 0.000 1.025 50 A HN 0.561 nan 8.150 nan 0.000 0.490 51 A N 1.760 124.587 122.820 0.012 0.000 1.845 51 A HA -0.106 4.214 4.320 0.000 0.000 0.215 51 A C 1.264 178.860 177.584 0.020 0.000 1.195 51 A CA 1.917 53.963 52.037 0.015 0.000 0.616 51 A CB -0.621 18.387 19.000 0.012 0.000 0.832 51 A HN 0.897 nan 8.150 nan 0.000 0.443 52 N N 0.183 118.896 118.700 0.022 0.000 2.500 52 N HA 0.195 4.935 4.740 0.000 0.000 0.236 52 N C 0.288 175.825 175.510 0.046 0.000 1.022 52 N CA -0.182 52.886 53.050 0.029 0.000 0.935 52 N CB 0.787 39.288 38.487 0.024 0.000 1.147 52 N HN 0.205 nan 8.380 nan 0.000 0.512 53 Q N 2.291 122.128 119.800 0.061 0.000 2.403 53 Q HA 0.238 4.578 4.340 0.000 0.000 0.203 53 Q C 0.552 176.630 176.000 0.129 0.000 0.932 53 Q CA 0.422 56.286 55.803 0.102 0.000 0.945 53 Q CB -0.020 28.778 28.738 0.101 0.000 1.045 53 Q HN 0.863 nan 8.270 nan 0.000 0.511 54 G N 1.732 110.586 108.800 0.091 0.000 2.661 54 G HA2 -0.162 3.798 3.960 0.000 0.000 0.685 54 G HA3 -0.162 3.798 3.960 0.000 0.000 0.685 54 G C -2.116 172.809 174.900 0.041 0.000 1.298 54 G CA -0.313 44.845 45.100 0.097 0.000 0.855 54 G HN 0.079 nan 8.290 nan 0.000 0.560 55 P HA 0.237 nan 4.420 nan 0.000 0.245 55 P C 0.165 177.300 177.300 -0.275 0.000 1.206 55 P CA 0.592 63.576 63.100 -0.193 0.000 0.781 55 P CB 0.104 31.588 31.700 -0.360 0.000 0.994 56 F N 2.984 122.923 119.950 -0.019 0.000 2.420 56 F HA 0.409 4.936 4.527 0.000 0.000 0.342 56 F C -1.675 174.065 175.800 -0.100 0.000 1.113 56 F CA -2.652 55.290 58.000 -0.096 0.000 1.059 56 F CB 0.655 39.517 39.000 -0.230 0.000 1.128 56 F HN -0.158 nan 8.300 nan 0.000 0.475 57 P HA 0.254 nan 4.420 nan 0.000 0.279 57 P C -0.704 176.580 177.300 -0.026 0.000 1.252 57 P CA -0.480 62.644 63.100 0.041 0.000 0.811 57 P CB 1.216 32.960 31.700 0.073 0.000 1.035 58 L N 2.922 124.128 121.223 -0.029 0.000 2.416 58 L HA 0.213 4.553 4.340 0.000 0.000 0.272 58 L C -1.456 175.383 176.870 -0.051 0.000 1.161 58 L CA -1.621 53.181 54.840 -0.064 0.000 0.845 58 L CB -0.038 42.008 42.059 -0.021 0.000 1.119 58 L HN 0.327 nan 8.230 nan 0.000 0.464 59 P HA 0.074 nan 4.420 nan 0.000 0.272 59 P C -1.055 176.228 177.300 -0.029 0.000 1.230 59 P CA -0.531 62.534 63.100 -0.058 0.000 0.788 59 P CB 0.473 32.115 31.700 -0.096 0.000 0.949 60 K N 1.728 122.121 120.400 -0.012 0.000 2.401 60 K HA 0.218 4.538 4.320 0.000 0.000 0.278 60 K C -2.049 174.534 176.600 -0.027 0.000 1.018 60 K CA -1.392 54.889 56.287 -0.010 0.000 0.981 60 K CB -0.895 31.605 32.500 -0.000 0.000 0.933 60 K HN 0.367 nan 8.250 nan 0.000 0.477 61 P HA -0.027 nan 4.420 nan 0.000 0.268 61 P C -0.332 176.927 177.300 -0.070 0.000 1.208 61 P CA 0.163 63.240 63.100 -0.039 0.000 0.777 61 P CB 0.365 32.051 31.700 -0.024 0.000 0.875 62 K N -0.355 119.977 120.400 -0.114 0.000 2.395 62 K HA 0.751 5.071 4.320 0.000 0.000 0.247 62 K C -1.228 175.223 176.600 -0.249 0.000 0.973 62 K CA -0.749 55.417 56.287 -0.202 0.000 0.828 62 K CB 1.491 33.815 32.500 -0.294 0.000 1.272 62 K HN 0.184 nan 8.250 nan 0.000 0.439 63 T N 1.881 116.269 114.554 -0.276 0.000 2.848 63 T HA 0.475 4.825 4.350 0.000 0.000 0.285 63 T C -1.275 173.278 174.700 -0.245 0.000 0.995 63 T CA -0.520 61.467 62.100 -0.188 0.000 0.970 63 T CB 0.288 69.114 68.868 -0.070 0.000 0.976 63 T HN 0.367 nan 8.240 nan 0.000 0.441 64 F N 2.320 122.267 119.950 -0.006 0.000 2.420 64 F HA 0.542 5.069 4.527 0.000 0.000 0.342 64 F C 0.493 176.285 175.800 -0.013 0.000 1.113 64 F CA -1.128 56.866 58.000 -0.010 0.000 1.059 64 F CB 0.777 39.771 39.000 -0.011 0.000 1.128 64 F HN 0.364 nan 8.300 nan 0.000 0.475 65 I N 5.035 125.698 120.570 0.155 0.000 2.291 65 I HA 0.167 4.337 4.170 0.000 0.000 0.292 65 I C -0.345 175.805 176.117 0.056 0.000 1.064 65 I CA -0.204 61.142 61.300 0.077 0.000 1.269 65 I CB 0.290 38.311 38.000 0.035 0.000 1.418 65 I HN 0.342 nan 8.210 nan 0.000 0.485 66 L N 8.501 129.746 121.223 0.037 0.000 2.426 66 L HA 0.307 4.647 4.340 0.000 0.000 0.271 66 L C -1.781 175.049 176.870 -0.067 0.000 1.169 66 L CA -1.761 53.072 54.840 -0.010 0.000 0.836 66 L CB -0.124 41.936 42.059 0.002 0.000 1.112 66 L HN 0.341 nan 8.230 nan 0.000 0.465 67 P HA -0.011 nan 4.420 nan 0.000 0.271 67 P C -0.464 176.650 177.300 -0.309 0.000 1.233 67 P CA 0.021 62.897 63.100 -0.375 0.000 0.789 67 P CB 0.261 31.553 31.700 -0.679 0.000 0.951 68 H N -0.238 118.826 119.070 -0.011 0.000 2.770 68 H HA -0.162 4.394 4.556 0.000 0.000 0.309 68 H C 1.188 176.515 175.328 -0.001 0.000 1.206 68 H CA 1.032 57.074 56.048 -0.011 0.000 1.147 68 H CB -2.432 27.319 29.762 -0.018 0.000 1.422 68 H HN 0.953 nan 8.280 nan 0.000 0.420 69 G N 0.097 108.939 108.800 0.069 0.000 2.258 69 G HA2 -0.430 3.530 3.960 0.000 0.000 0.274 69 G HA3 -0.430 3.530 3.960 0.000 0.000 0.274 69 G C 1.150 176.079 174.900 0.049 0.000 1.021 69 G CA 0.888 46.018 45.100 0.050 0.000 0.798 69 G HN 0.566 nan 8.290 nan 0.000 0.507 70 R N -0.275 120.255 120.500 0.049 0.000 2.313 70 R HA 0.449 4.789 4.340 0.000 0.000 0.199 70 R C 1.922 178.242 176.300 0.034 0.000 0.958 70 R CA 1.682 57.809 56.100 0.045 0.000 1.047 70 R CB -0.078 30.253 30.300 0.051 0.000 0.955 70 R HN 1.571 nan 8.270 nan 0.000 0.481 71 G N -1.011 107.806 108.800 0.029 0.000 2.418 71 G HA2 -0.231 3.729 3.960 0.000 0.000 0.206 71 G HA3 -0.231 3.729 3.960 0.000 0.000 0.206 71 G C -0.532 174.390 174.900 0.037 0.000 1.202 71 G CA -0.443 44.675 45.100 0.031 0.000 1.061 71 G HN 0.292 nan 8.290 nan 0.000 0.563 72 T N -2.274 112.307 114.554 0.046 0.000 2.916 72 T HA 0.781 5.131 4.350 0.000 0.000 0.292 72 T C -0.989 173.760 174.700 0.082 0.000 1.064 72 T CA -0.102 62.037 62.100 0.066 0.000 1.011 72 T CB 2.165 71.064 68.868 0.052 0.000 1.152 72 T HN 1.970 nan 8.240 nan 0.000 0.510 73 L N 0.775 122.079 121.223 0.135 0.000 2.409 73 L HA 0.725 5.065 4.340 0.000 0.000 0.272 73 L C -0.922 176.054 176.870 0.175 0.000 0.980 73 L CA -0.056 54.879 54.840 0.159 0.000 0.826 73 L CB 2.291 44.456 42.059 0.178 0.000 1.268 73 L HN 0.946 nan 8.230 nan 0.000 0.407 74 T N 4.953 119.572 114.554 0.108 0.000 2.786 74 T HA 0.724 5.074 4.350 0.000 0.000 0.283 74 T C -0.941 173.799 174.700 0.067 0.000 0.992 74 T CA -0.376 61.760 62.100 0.059 0.000 0.954 74 T CB 1.248 70.130 68.868 0.024 0.000 0.934 74 T HN 0.592 nan 8.240 nan 0.000 0.440 75 V N 2.076 122.024 119.914 0.058 0.000 2.841 75 V HA 0.789 4.909 4.120 0.000 0.000 0.310 75 V C -2.957 173.147 176.094 0.016 0.000 1.090 75 V CA -3.156 59.182 62.300 0.063 0.000 0.930 75 V CB 1.886 33.785 31.823 0.127 0.000 1.014 75 V HN 0.492 nan 8.190 nan 0.000 0.425 76 P HA 0.541 nan 4.420 nan 0.000 0.272 76 P C 0.062 177.379 177.300 0.030 0.000 1.223 76 P CA 0.522 63.639 63.100 0.029 0.000 0.784 76 P CB 1.284 32.999 31.700 0.024 0.000 0.923 77 G N 1.036 109.858 108.800 0.037 0.000 2.727 77 G HA2 0.611 4.571 3.960 0.000 0.000 0.289 77 G HA3 0.611 4.571 3.960 0.000 0.000 0.289 77 G C -3.024 171.893 174.900 0.029 0.000 1.418 77 G CA -1.338 43.781 45.100 0.031 0.000 0.818 77 G HN 0.281 nan 8.290 nan 0.000 0.486 78 P HA 0.234 nan 4.420 nan 0.000 0.264 78 P C -0.720 176.590 177.300 0.016 0.000 1.193 78 P CA 0.342 63.453 63.100 0.018 0.000 0.763 78 P CB 0.809 32.517 31.700 0.015 0.000 0.810 79 E N 0.982 121.188 120.200 0.011 0.000 2.238 79 E HA 0.568 4.918 4.350 0.000 0.000 0.267 79 E C -0.643 175.952 176.600 -0.008 0.000 0.887 79 E CA -0.805 55.597 56.400 0.004 0.000 0.769 79 E CB 2.056 31.756 29.700 0.001 0.000 1.187 79 E HN 0.524 nan 8.360 nan 0.000 0.416 80 S N 1.108 116.800 115.700 -0.012 0.000 2.547 80 S HA 0.214 4.684 4.470 0.000 0.000 0.270 80 S C 0.434 175.013 174.600 -0.034 0.000 1.150 80 S CA -0.812 57.373 58.200 -0.024 0.000 0.850 80 S CB 1.716 64.906 63.200 -0.017 0.000 1.118 80 S HN 0.396 nan 8.310 nan 0.000 0.461 81 E N 0.943 121.109 120.200 -0.056 0.000 2.153 81 E HA -0.079 4.271 4.350 0.000 0.000 0.194 81 E C -0.327 176.231 176.600 -0.070 0.000 0.988 81 E CA 1.161 57.510 56.400 -0.085 0.000 0.811 81 E CB -0.483 29.144 29.700 -0.121 0.000 0.746 81 E HN 0.801 nan 8.360 nan 0.000 0.466 82 D N 0.252 120.627 120.400 -0.041 0.000 2.772 82 D HA -0.195 4.445 4.640 0.000 0.000 0.233 82 D C -0.329 175.968 176.300 -0.006 0.000 1.143 82 D CA 1.242 55.237 54.000 -0.009 0.000 0.700 82 D CB -1.159 39.653 40.800 0.019 0.000 1.076 82 D HN 0.415 nan 8.370 nan 0.000 0.430 83 R N -2.451 118.018 120.500 -0.051 0.000 2.739 83 R HA 0.596 4.936 4.340 0.000 0.000 0.266 83 R C -3.224 173.024 176.300 -0.087 0.000 1.044 83 R CA -1.433 54.630 56.100 -0.061 0.000 0.885 83 R CB 0.497 30.688 30.300 -0.183 0.000 1.260 83 R HN -0.234 nan 8.270 nan 0.000 0.477 84 P HA 0.328 nan 4.420 nan 0.000 0.278 84 P C -0.771 176.474 177.300 -0.092 0.000 1.238 84 P CA -0.394 62.674 63.100 -0.054 0.000 0.794 84 P CB 0.691 32.380 31.700 -0.017 0.000 0.955 85 I N 1.574 122.091 120.570 -0.088 0.000 2.390 85 I HA 0.314 4.484 4.170 0.000 0.000 0.283 85 I C 0.416 176.494 176.117 -0.066 0.000 1.016 85 I CA -0.678 60.560 61.300 -0.103 0.000 1.151 85 I CB 1.365 39.290 38.000 -0.124 0.000 1.293 85 I HN 0.319 nan 8.210 nan 0.000 0.458 86 A N 8.514 131.302 122.820 -0.053 0.000 3.026 86 A HA 0.602 4.922 4.320 0.000 0.000 0.272 86 A C -0.204 177.367 177.584 -0.022 0.000 1.782 86 A CA 0.209 52.227 52.037 -0.031 0.000 1.451 86 A CB -0.625 18.361 19.000 -0.023 0.000 1.081 86 A HN 0.662 nan 8.150 nan 0.000 0.611 87 L N 0.099 121.314 121.223 -0.014 0.000 2.359 87 L HA 0.884 5.224 4.340 0.000 0.000 0.256 87 L C 0.031 176.927 176.870 0.042 0.000 1.026 87 L CA -0.752 54.100 54.840 0.021 0.000 0.828 87 L CB 2.333 44.410 42.059 0.030 0.000 1.406 87 L HN 0.428 nan 8.230 nan 0.000 0.413 88 A N 0.799 123.667 122.820 0.081 0.000 2.539 88 A HA 0.686 5.006 4.320 0.000 0.000 0.296 88 A C -0.984 176.678 177.584 0.130 0.000 1.073 88 A CA -0.690 51.399 52.037 0.087 0.000 0.700 88 A CB 1.780 20.805 19.000 0.041 0.000 1.296 88 A HN 0.689 nan 8.150 nan 0.000 0.405 89 R N 0.099 120.679 120.500 0.135 0.000 2.734 89 R HA 0.261 4.601 4.340 0.000 0.000 0.266 89 R C 0.898 177.180 176.300 -0.030 0.000 1.044 89 R CA 1.029 57.165 56.100 0.060 0.000 1.128 89 R CB 0.423 30.760 30.300 0.061 0.000 1.010 89 R HN 0.874 nan 8.270 nan 0.000 0.461 90 T N -1.958 112.536 114.554 -0.101 0.000 3.040 90 T HA 0.430 4.780 4.350 0.000 0.000 0.266 90 T C 0.110 174.717 174.700 -0.154 0.000 1.005 90 T CA -0.093 61.950 62.100 -0.095 0.000 0.906 90 T CB 0.689 69.511 68.868 -0.077 0.000 1.082 90 T HN 0.559 nan 8.240 nan 0.000 0.531 91 A N 0.776 123.495 122.820 -0.167 0.000 2.593 91 A HA 0.709 5.029 4.320 0.000 0.000 0.290 91 A C 0.740 178.242 177.584 -0.136 0.000 1.126 91 A CA -0.209 51.673 52.037 -0.259 0.000 0.695 91 A CB 1.026 19.684 19.000 -0.569 0.000 1.290 91 A HN 0.631 nan 8.150 nan 0.000 0.414 92 V N -1.268 118.564 119.914 -0.137 0.000 3.406 92 V HA 0.271 4.391 4.120 0.000 0.000 0.263 92 V C 0.605 176.690 176.094 -0.014 0.000 1.172 92 V CA 1.327 63.591 62.300 -0.060 0.000 1.140 92 V CB -1.005 30.783 31.823 -0.058 0.000 0.784 92 V HN 1.148 nan 8.190 nan 0.000 0.467 93 S N -0.664 115.039 115.700 0.005 0.000 2.638 93 S HA 0.558 5.028 4.470 0.000 0.000 0.302 93 S C -0.421 174.291 174.600 0.187 0.000 1.096 93 S CA -0.787 57.468 58.200 0.092 0.000 0.953 93 S CB 1.599 64.867 63.200 0.114 0.000 1.107 93 S HN 0.407 nan 8.310 nan 0.000 0.503 94 E N -0.057 120.233 120.200 0.151 0.000 2.415 94 E HA 0.373 4.723 4.350 0.000 0.000 0.262 94 E C 0.990 177.668 176.600 0.130 0.000 1.038 94 E CA 1.008 57.489 56.400 0.135 0.000 0.921 94 E CB 0.518 30.262 29.700 0.074 0.000 0.950 94 E HN 1.183 nan 8.360 nan 0.000 0.438 95 G N 2.062 110.897 108.800 0.057 0.000 2.179 95 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 95 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 95 G C -0.190 174.477 174.900 -0.389 0.000 0.990 95 G CA -0.408 44.603 45.100 -0.148 0.000 0.646 95 G HN 0.368 nan 8.290 nan 0.000 0.517 96 F N 1.065 120.962 119.950 -0.088 0.000 2.457 96 F HA 0.669 5.196 4.527 0.000 0.000 0.330 96 F C -1.673 173.970 175.800 -0.262 0.000 1.069 96 F CA -2.350 55.566 58.000 -0.140 0.000 1.009 96 F CB 0.952 39.865 39.000 -0.145 0.000 1.276 96 F HN -0.173 nan 8.300 nan 0.000 0.492 97 P HA 0.143 nan 4.420 nan 0.000 0.272 97 P C -1.567 175.547 177.300 -0.311 0.000 1.223 97 P CA -0.042 63.012 63.100 -0.076 0.000 0.784 97 P CB 0.279 31.991 31.700 0.021 0.000 0.923 98 H N -0.263 118.838 119.070 0.053 0.000 2.511 98 H HA 0.589 5.145 4.556 0.000 0.000 0.328 98 H C -0.047 175.299 175.328 0.030 0.000 1.044 98 H CA -0.633 55.436 56.048 0.035 0.000 1.212 98 H CB 0.903 30.676 29.762 0.017 0.000 1.428 98 H HN 0.400 nan 8.280 nan 0.000 0.483 99 A N 4.779 127.655 122.820 0.093 0.000 2.327 99 A HA 0.417 4.737 4.320 0.000 0.000 0.283 99 A C -2.384 175.230 177.584 0.051 0.000 1.127 99 A CA -1.680 50.394 52.037 0.063 0.000 0.810 99 A CB 0.015 19.034 19.000 0.032 0.000 1.066 99 A HN 0.464 nan 8.150 nan 0.000 0.492 100 P HA 0.075 nan 4.420 nan 0.000 0.265 100 P C 0.913 178.204 177.300 -0.016 0.000 1.193 100 P CA 0.387 63.480 63.100 -0.012 0.000 0.765 100 P CB 0.615 32.273 31.700 -0.071 0.000 0.823 101 T N -0.439 114.105 114.554 -0.017 0.000 3.057 101 T HA 0.260 4.610 4.350 0.000 0.000 0.254 101 T C 1.050 175.737 174.700 -0.022 0.000 1.094 101 T CA 0.744 62.836 62.100 -0.013 0.000 1.088 101 T CB -0.132 68.732 68.868 -0.006 0.000 0.934 101 T HN 0.429 nan 8.240 nan 0.000 0.497 102 G N 0.457 109.236 108.800 -0.035 0.000 3.377 102 G HA2 0.416 4.376 3.960 0.000 0.000 0.182 102 G HA3 0.416 4.376 3.960 0.000 0.000 0.182 102 G C -1.502 173.358 174.900 -0.066 0.000 1.166 102 G CA -0.251 44.827 45.100 -0.037 0.000 0.771 102 G HN 0.260 nan 8.290 nan 0.000 0.701 103 D N 1.121 121.479 120.400 -0.069 0.000 2.392 103 D HA 0.345 4.985 4.640 0.000 0.000 0.228 103 D C -1.347 174.862 176.300 -0.152 0.000 1.074 103 D CA -1.991 51.942 54.000 -0.112 0.000 0.838 103 D CB 2.250 43.014 40.800 -0.059 0.000 1.067 103 D HN -0.068 nan 8.370 nan 0.000 0.511 104 P HA -0.160 nan 4.420 nan 0.000 0.218 104 P C 1.727 178.888 177.300 -0.233 0.000 1.148 104 P CA 0.915 63.793 63.100 -0.370 0.000 0.822 104 P CB 0.298 31.517 31.700 -0.801 0.000 0.784 105 M N -0.532 118.921 119.600 -0.245 0.000 2.077 105 M HA -0.119 4.361 4.480 0.000 0.000 0.261 105 M C 2.103 178.479 176.300 0.127 0.000 1.070 105 M CA 1.751 56.995 55.300 -0.094 0.000 1.125 105 M CB -1.434 31.055 32.600 -0.185 0.000 1.339 105 M HN -0.110 nan 8.290 nan 0.000 0.409 106 K N 0.851 121.316 120.400 0.108 0.000 2.026 106 K HA -0.121 4.199 4.320 0.000 0.000 0.208 106 K C 1.501 178.190 176.600 0.148 0.000 1.048 106 K CA 1.362 57.735 56.287 0.143 0.000 0.929 106 K CB -0.416 32.129 32.500 0.074 0.000 0.713 106 K HN 0.208 nan 8.250 nan 0.000 0.439 107 D N -0.937 119.515 120.400 0.087 0.000 2.269 107 D HA 0.037 4.677 4.640 0.000 0.000 0.208 107 D C 0.455 176.829 176.300 0.123 0.000 0.963 107 D CA 1.182 55.232 54.000 0.083 0.000 0.864 107 D CB 0.037 40.839 40.800 0.004 0.000 0.936 107 D HN 0.361 nan 8.370 nan 0.000 0.505 108 G N 0.663 109.562 108.800 0.166 0.000 2.289 108 G HA2 -0.149 3.811 3.960 0.000 0.000 0.280 108 G HA3 -0.149 3.811 3.960 0.000 0.000 0.280 108 G C 0.275 175.152 174.900 -0.038 0.000 1.089 108 G CA 0.464 45.678 45.100 0.189 0.000 0.939 108 G HN 0.467 nan 8.290 nan 0.000 0.499 109 V N -2.955 116.959 119.914 0.001 0.000 3.126 109 V HA 1.026 5.146 4.120 0.000 0.000 0.314 109 V C 1.405 177.547 176.094 0.080 0.000 1.138 109 V CA 0.265 62.556 62.300 -0.016 0.000 1.034 109 V CB 1.447 33.250 31.823 -0.032 0.000 1.075 109 V HN 2.348 nan 8.190 nan 0.000 0.442 110 G N 1.978 110.823 108.800 0.076 0.000 2.547 110 G HA2 -0.182 3.778 3.960 0.000 0.000 0.271 110 G HA3 -0.182 3.778 3.960 0.000 0.000 0.271 110 G C -1.157 173.795 174.900 0.086 0.000 1.209 110 G CA 0.278 45.453 45.100 0.124 0.000 0.959 110 G HN 0.996 nan 8.290 nan 0.000 0.563 111 P HA 0.162 nan 4.420 nan 0.000 0.234 111 P C 1.167 178.508 177.300 0.067 0.000 1.167 111 P CA 2.046 65.154 63.100 0.013 0.000 0.763 111 P CB -0.163 31.481 31.700 -0.094 0.000 0.835 112 A N -0.752 122.162 122.820 0.156 0.000 2.308 112 A HA 0.214 4.534 4.320 0.000 0.000 0.217 112 A C 1.074 178.761 177.584 0.172 0.000 1.216 112 A CA -0.043 52.087 52.037 0.155 0.000 0.864 112 A CB -0.572 18.525 19.000 0.163 0.000 0.902 112 A HN 0.094 nan 8.150 nan 0.000 0.499 113 S N 1.449 117.210 115.700 0.102 0.000 2.563 113 S HA 0.287 4.757 4.470 0.000 0.000 0.284 113 S C -0.184 174.497 174.600 0.135 0.000 1.331 113 S CA 0.175 58.391 58.200 0.026 0.000 1.047 113 S CB 0.066 63.241 63.200 -0.041 0.000 0.859 113 S HN 0.655 nan 8.310 nan 0.000 0.514 114 W N 0.103 121.417 121.300 0.024 0.000 3.031 114 W HA 0.709 5.369 4.660 0.000 0.000 0.337 114 W C -1.900 174.625 176.519 0.009 0.000 1.187 114 W CA -1.089 56.268 57.345 0.019 0.000 1.166 114 W CB 0.286 29.760 29.460 0.023 0.000 1.437 114 W HN 0.261 nan 8.180 nan 0.000 0.551 115 V N 2.173 122.269 119.914 0.304 0.000 2.630 115 V HA 0.523 4.643 4.120 0.000 0.000 0.305 115 V C 0.572 176.892 176.094 0.377 0.000 1.046 115 V CA -0.801 61.597 62.300 0.162 0.000 0.934 115 V CB 1.388 33.267 31.823 0.093 0.000 1.003 115 V HN 0.715 nan 8.190 nan 0.000 0.451 116 A N 5.109 128.086 122.820 0.262 0.000 3.026 116 A HA 0.300 4.620 4.320 0.000 0.000 0.272 116 A C 0.740 178.426 177.584 0.169 0.000 1.782 116 A CA -0.172 52.055 52.037 0.317 0.000 1.451 116 A CB -0.720 18.415 19.000 0.226 0.000 1.081 116 A HN 0.810 nan 8.150 nan 0.000 0.611 117 R N 0.316 120.909 120.500 0.155 0.000 2.649 117 R HA 0.300 4.640 4.340 0.000 0.000 0.270 117 R C 0.013 176.353 176.300 0.067 0.000 1.105 117 R CA -0.592 55.561 56.100 0.088 0.000 1.193 117 R CB 0.578 30.923 30.300 0.075 0.000 1.120 117 R HN 0.582 nan 8.270 nan 0.000 0.561 118 R N 0.795 121.323 120.500 0.046 0.000 2.623 118 R HA -0.081 4.259 4.340 0.000 0.000 0.271 118 R C 0.049 176.363 176.300 0.023 0.000 1.043 118 R CA 0.254 56.374 56.100 0.035 0.000 1.083 118 R CB 0.195 30.512 30.300 0.030 0.000 0.974 118 R HN 0.486 nan 8.270 nan 0.000 0.436 119 D N 3.768 124.177 120.400 0.014 0.000 3.085 119 D HA 0.156 4.796 4.640 0.000 0.000 0.243 119 D C -0.922 175.378 176.300 -0.000 0.000 1.232 119 D CA 0.140 54.138 54.000 -0.004 0.000 0.913 119 D CB -0.214 40.579 40.800 -0.013 0.000 1.108 119 D HN 0.248 nan 8.370 nan 0.000 0.468 120 L N 0.707 121.935 121.223 0.009 0.000 2.371 120 L HA 0.570 4.910 4.340 0.000 0.000 0.262 120 L C -2.357 174.526 176.870 0.022 0.000 1.006 120 L CA -2.302 52.548 54.840 0.016 0.000 0.818 120 L CB 2.563 44.636 42.059 0.024 0.000 1.354 120 L HN -0.101 nan 8.230 nan 0.000 0.415 121 P HA 0.145 nan 4.420 nan 0.000 0.277 121 P C -1.056 176.271 177.300 0.046 0.000 1.240 121 P CA -0.476 62.648 63.100 0.040 0.000 0.798 121 P CB 0.752 32.479 31.700 0.045 0.000 0.979 122 E N 1.669 121.903 120.200 0.056 0.000 2.373 122 E HA 0.204 4.554 4.350 0.000 0.000 0.267 122 E C -0.689 175.945 176.600 0.056 0.000 1.032 122 E CA -0.323 56.112 56.400 0.058 0.000 0.889 122 E CB 0.209 29.945 29.700 0.060 0.000 0.984 122 E HN 0.341 nan 8.360 nan 0.000 0.425 123 L N 3.329 124.589 121.223 0.061 0.000 2.334 123 L HA 0.336 4.676 4.340 0.000 0.000 0.272 123 L C 0.118 177.026 176.870 0.064 0.000 1.020 123 L CA -1.186 53.672 54.840 0.030 0.000 0.812 123 L CB 1.303 43.328 42.059 -0.057 0.000 1.264 123 L HN 0.676 nan 8.230 nan 0.000 0.439 124 D N 0.509 120.928 120.400 0.031 0.000 2.478 124 D HA 0.132 4.772 4.640 0.000 0.000 0.269 124 D C 1.200 177.526 176.300 0.044 0.000 1.232 124 D CA -0.329 53.698 54.000 0.046 0.000 1.059 124 D CB 0.596 41.438 40.800 0.071 0.000 1.104 124 D HN 0.561 nan 8.370 nan 0.000 0.566 125 G N -1.912 106.862 108.800 -0.043 0.000 2.509 125 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 125 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 125 G C 0.920 175.675 174.900 -0.241 0.000 1.124 125 G CA 0.625 45.650 45.100 -0.126 0.000 0.776 125 G HN 0.620 nan 8.290 nan 0.000 0.547 126 H N -1.171 117.864 119.070 -0.058 0.000 2.575 126 H HA 0.346 4.902 4.556 0.000 0.000 0.267 126 H C 1.973 176.985 175.328 -0.525 0.000 0.966 126 H CA 0.390 56.308 56.048 -0.216 0.000 1.165 126 H CB 0.728 30.360 29.762 -0.215 0.000 1.433 126 H HN 0.367 nan 8.280 nan 0.000 0.544 127 G N 0.305 108.767 108.800 -0.564 0.000 2.159 127 G HA2 -0.225 3.735 3.960 0.000 0.000 0.227 127 G HA3 -0.225 3.735 3.960 0.000 0.000 0.227 127 G C -0.343 174.248 174.900 -0.515 0.000 0.986 127 G CA -0.383 44.212 45.100 -0.841 0.000 0.651 127 G HN 0.380 nan 8.290 nan 0.000 0.523 128 H N 0.272 119.275 119.070 -0.112 0.000 2.525 128 H HA 0.445 5.001 4.556 0.000 0.000 0.340 128 H C 0.484 175.782 175.328 -0.049 0.000 1.168 128 H CA -1.051 54.961 56.048 -0.060 0.000 1.247 128 H CB 0.549 30.302 29.762 -0.015 0.000 1.568 128 H HN 0.090 nan 8.280 nan 0.000 0.536 129 N N 1.525 120.284 118.700 0.098 0.000 2.365 129 N HA -0.090 4.650 4.740 0.000 0.000 0.265 129 N C 1.358 176.898 175.510 0.050 0.000 1.288 129 N CA 0.281 53.361 53.050 0.050 0.000 0.869 129 N CB 0.828 39.329 38.487 0.024 0.000 1.071 129 N HN 0.597 nan 8.380 nan 0.000 0.480 130 K N 2.784 123.216 120.400 0.054 0.000 2.057 130 K HA 0.000 4.320 4.320 0.000 0.000 0.207 130 K C 0.083 176.707 176.600 0.039 0.000 1.049 130 K CA 0.995 57.314 56.287 0.053 0.000 0.931 130 K CB 0.176 32.714 32.500 0.063 0.000 0.714 130 K HN 0.532 nan 8.250 nan 0.000 0.440 131 I N 1.526 122.142 120.570 0.076 0.000 2.404 131 I HA 0.267 4.437 4.170 0.000 0.000 0.293 131 I C -0.734 175.413 176.117 0.050 0.000 0.992 131 I CA -0.774 60.595 61.300 0.115 0.000 1.149 131 I CB 1.935 40.103 38.000 0.280 0.000 1.315 131 I HN 0.005 nan 8.210 nan 0.000 0.446 132 K N 6.275 126.613 120.400 -0.104 0.000 2.508 132 K HA 0.486 4.806 4.320 0.000 0.000 0.260 132 K C -2.759 173.437 176.600 -0.673 0.000 0.949 132 K CA -1.716 54.335 56.287 -0.393 0.000 0.834 132 K CB 2.603 34.901 32.500 -0.336 0.000 1.365 132 K HN 0.230 nan 8.250 nan 0.000 0.437 133 P HA -0.001 nan 4.420 nan 0.000 0.268 133 P C 0.238 177.229 177.300 -0.514 0.000 1.205 133 P CA 0.074 62.434 63.100 -1.234 0.000 0.771 133 P CB 0.685 31.668 31.700 -1.196 0.000 0.858 134 M N 3.293 122.724 119.600 -0.282 0.000 2.149 134 M HA -0.209 4.271 4.480 0.000 0.000 0.261 134 M C 1.988 178.231 176.300 -0.095 0.000 1.064 134 M CA 1.941 57.164 55.300 -0.129 0.000 1.102 134 M CB -0.326 32.272 32.600 -0.003 0.000 1.369 134 M HN 0.311 nan 8.290 nan 0.000 0.408 135 K N -0.365 119.970 120.400 -0.108 0.000 2.218 135 K HA -0.132 4.188 4.320 0.000 0.000 0.205 135 K C 1.225 177.768 176.600 -0.095 0.000 1.046 135 K CA 1.637 57.879 56.287 -0.074 0.000 0.933 135 K CB -0.493 31.969 32.500 -0.064 0.000 0.728 135 K HN 0.381 nan 8.250 nan 0.000 0.454 136 A N 0.750 123.473 122.820 -0.161 0.000 2.423 136 A HA 0.455 4.775 4.320 0.000 0.000 0.246 136 A C 0.617 178.124 177.584 -0.129 0.000 1.278 136 A CA 0.014 51.963 52.037 -0.147 0.000 0.903 136 A CB 0.236 19.117 19.000 -0.198 0.000 0.997 136 A HN 0.370 nan 8.150 nan 0.000 0.510 137 A N 0.765 123.522 122.820 -0.106 0.000 2.394 137 A HA 0.669 4.989 4.320 0.000 0.000 0.333 137 A C 0.527 178.198 177.584 0.145 0.000 1.397 137 A CA 0.069 52.069 52.037 -0.061 0.000 0.884 137 A CB -0.336 18.491 19.000 -0.287 0.000 1.147 137 A HN 1.128 nan 8.150 nan 0.000 0.505 138 A N 1.656 124.543 122.820 0.112 0.000 2.561 138 A HA 0.450 4.770 4.320 0.000 0.000 0.251 138 A C 1.640 179.337 177.584 0.188 0.000 1.062 138 A CA 1.043 53.151 52.037 0.117 0.000 0.761 138 A CB -0.588 18.445 19.000 0.056 0.000 0.986 138 A HN 2.610 nan 8.150 nan 0.000 0.510 139 G N 1.687 110.570 108.800 0.138 0.000 2.241 139 G HA2 -0.238 3.723 3.960 0.000 0.000 0.244 139 G HA3 -0.238 3.723 3.960 0.000 0.000 0.244 139 G C 0.075 175.028 174.900 0.089 0.000 0.998 139 G CA 0.210 45.358 45.100 0.079 0.000 0.621 139 G HN 0.703 nan 8.290 nan 0.000 0.519 140 F N 3.891 123.895 119.950 0.089 0.000 2.456 140 F HA 0.599 5.126 4.527 0.000 0.000 0.358 140 F C 1.228 177.093 175.800 0.108 0.000 1.095 140 F CA 0.416 58.440 58.000 0.039 0.000 1.216 140 F CB 0.646 39.635 39.000 -0.018 0.000 1.125 140 F HN 0.432 nan 8.300 nan 0.000 0.549 141 H N 0.238 119.362 119.070 0.091 0.000 3.008 141 H HA 0.445 5.001 4.556 0.000 0.000 0.354 141 H C -1.391 173.978 175.328 0.070 0.000 1.252 141 H CA -1.295 54.795 56.048 0.070 0.000 1.117 141 H CB 0.546 30.319 29.762 0.019 0.000 1.857 141 H HN 0.218 nan 8.280 nan 0.000 0.547 142 V N 2.679 122.654 119.914 0.102 0.000 2.421 142 V HA -0.011 4.109 4.120 0.000 0.000 0.271 142 V C 1.436 177.578 176.094 0.079 0.000 1.031 142 V CA 0.874 63.206 62.300 0.053 0.000 1.032 142 V CB 0.601 32.472 31.823 0.081 0.000 1.009 142 V HN 0.908 nan 8.190 nan 0.000 0.477 143 S N 3.404 119.098 115.700 -0.010 0.000 2.524 143 S HA 0.559 5.029 4.470 0.000 0.000 0.216 143 S C 0.524 175.149 174.600 0.043 0.000 0.987 143 S CA 0.306 58.531 58.200 0.042 0.000 0.909 143 S CB 0.406 63.581 63.200 -0.043 0.000 0.781 143 S HN 1.196 nan 8.310 nan 0.000 0.521 144 A N -0.464 122.375 122.820 0.031 0.000 2.599 144 A HA 0.723 5.043 4.320 0.000 0.000 0.294 144 A C 0.215 177.816 177.584 0.028 0.000 1.055 144 A CA -0.211 51.843 52.037 0.028 0.000 0.683 144 A CB 0.394 19.405 19.000 0.019 0.000 1.278 144 A HN 1.747 nan 8.150 nan 0.000 0.412 145 G N 0.175 108.991 108.800 0.027 0.000 2.757 145 G HA2 0.339 4.299 3.960 0.000 0.000 0.638 145 G HA3 0.339 4.299 3.960 0.000 0.000 0.638 145 G C -0.376 174.543 174.900 0.032 0.000 1.344 145 G CA 0.057 45.173 45.100 0.027 0.000 0.855 145 G HN 1.876 nan 8.290 nan 0.000 0.537 146 K N 0.364 120.783 120.400 0.032 0.000 2.322 146 K HA 0.383 4.703 4.320 0.000 0.000 0.283 146 K C 0.502 177.127 176.600 0.042 0.000 1.042 146 K CA -0.355 55.953 56.287 0.035 0.000 0.958 146 K CB 0.580 33.100 32.500 0.033 0.000 0.984 146 K HN 0.669 nan 8.250 nan 0.000 0.473 147 N N 5.837 124.564 118.700 0.045 0.000 2.420 147 N HA 0.112 4.853 4.740 0.000 0.000 0.262 147 N C -1.922 173.619 175.510 0.052 0.000 1.144 147 N CA -1.973 51.108 53.050 0.052 0.000 0.952 147 N CB 1.005 39.524 38.487 0.054 0.000 1.081 147 N HN 0.452 nan 8.380 nan 0.000 0.480 148 P HA 0.032 nan 4.420 nan 0.000 0.225 148 P C 0.393 177.729 177.300 0.060 0.000 1.156 148 P CA 0.461 63.597 63.100 0.059 0.000 0.787 148 P CB 0.277 32.018 31.700 0.068 0.000 0.802 149 I N 0.623 121.231 120.570 0.064 0.000 2.752 149 I HA 0.068 4.238 4.170 0.000 0.000 0.286 149 I C 1.623 177.769 176.117 0.049 0.000 1.180 149 I CA 1.400 62.738 61.300 0.062 0.000 1.404 149 I CB -0.652 37.387 38.000 0.065 0.000 1.389 149 I HN 0.200 nan 8.210 nan 0.000 0.549 150 G N 5.126 113.953 108.800 0.044 0.000 2.238 150 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 150 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 150 G C 0.180 175.098 174.900 0.029 0.000 0.996 150 G CA -0.655 44.465 45.100 0.033 0.000 0.632 150 G HN 0.433 nan 8.290 nan 0.000 0.503 151 L N 2.838 124.081 121.223 0.034 0.000 2.417 151 L HA 0.389 4.729 4.340 0.000 0.000 0.268 151 L C -1.461 175.421 176.870 0.021 0.000 1.158 151 L CA -1.866 52.992 54.840 0.029 0.000 0.819 151 L CB 0.697 42.779 42.059 0.038 0.000 1.112 151 L HN 0.014 nan 8.230 nan 0.000 0.458 152 P HA 0.079 nan 4.420 nan 0.000 0.271 152 P C -0.857 176.439 177.300 -0.006 0.000 1.218 152 P CA -0.190 62.907 63.100 -0.007 0.000 0.780 152 P CB 1.060 32.755 31.700 -0.008 0.000 0.901 153 V N 4.021 123.909 119.914 -0.044 0.000 2.384 153 V HA 0.394 4.515 4.120 0.000 0.000 0.287 153 V C 0.693 176.708 176.094 -0.132 0.000 1.020 153 V CA -0.546 61.719 62.300 -0.057 0.000 0.850 153 V CB 1.065 32.853 31.823 -0.058 0.000 0.987 153 V HN 0.505 nan 8.190 nan 0.000 0.436 154 R N 2.601 123.064 120.500 -0.061 0.000 2.460 154 R HA 0.686 5.026 4.340 0.000 0.000 0.303 154 R C 0.297 176.521 176.300 -0.128 0.000 0.968 154 R CA -0.268 55.795 56.100 -0.061 0.000 0.889 154 R CB 1.753 32.111 30.300 0.097 0.000 1.123 154 R HN 0.885 nan 8.270 nan 0.000 0.455 155 G N 0.593 109.341 108.800 -0.086 0.000 2.522 155 G HA2 0.158 4.118 3.960 0.000 0.000 0.304 155 G HA3 0.158 4.118 3.960 0.000 0.000 0.304 155 G C 0.998 175.878 174.900 -0.032 0.000 1.210 155 G CA -0.519 44.599 45.100 0.029 0.000 0.960 155 G HN 0.972 nan 8.290 nan 0.000 0.497 156 C N -0.698 118.607 119.300 0.008 0.000 2.422 156 C HA -0.004 4.456 4.460 0.000 0.000 0.286 156 C C 1.631 176.683 174.990 0.102 0.000 1.412 156 C CA 0.821 59.882 59.018 0.071 0.000 1.786 156 C CB -0.944 26.837 27.740 0.068 0.000 1.835 156 C HN 0.640 nan 8.230 nan 0.000 0.533 157 D N 0.582 121.032 120.400 0.082 0.000 2.336 157 D HA 0.043 4.683 4.640 0.000 0.000 0.229 157 D C 1.270 177.612 176.300 0.070 0.000 1.061 157 D CA 0.035 54.077 54.000 0.070 0.000 0.875 157 D CB -0.665 40.170 40.800 0.059 0.000 0.904 157 D HN 0.656 nan 8.370 nan 0.000 0.525 158 L N -1.404 119.877 121.223 0.097 0.000 4.759 158 L HA -0.190 4.150 4.340 0.000 0.000 0.419 158 L C -0.341 176.559 176.870 0.050 0.000 1.093 158 L CA 0.830 55.727 54.840 0.096 0.000 1.037 158 L CB -1.302 40.804 42.059 0.078 0.000 2.095 158 L HN 0.145 nan 8.230 nan 0.000 0.739 159 E N 0.655 120.869 120.200 0.023 0.000 2.222 159 E HA 0.486 4.836 4.350 0.000 0.000 0.272 159 E C 0.192 176.759 176.600 -0.056 0.000 0.982 159 E CA -0.872 55.522 56.400 -0.010 0.000 0.842 159 E CB 1.804 31.496 29.700 -0.013 0.000 1.144 159 E HN -0.045 nan 8.360 nan 0.000 0.397 160 I N 1.761 122.290 120.570 -0.068 0.000 2.471 160 I HA 0.055 4.225 4.170 0.000 0.000 0.286 160 I C 1.095 177.096 176.117 -0.192 0.000 1.079 160 I CA 0.105 61.337 61.300 -0.112 0.000 1.398 160 I CB 0.425 38.381 38.000 -0.073 0.000 1.403 160 I HN 0.569 nan 8.210 nan 0.000 0.530 161 A N 4.594 127.202 122.820 -0.354 0.000 2.252 161 A HA 0.648 4.968 4.320 0.000 0.000 0.213 161 A C 0.946 178.313 177.584 -0.362 0.000 1.188 161 A CA 0.696 52.433 52.037 -0.499 0.000 0.863 161 A CB 0.195 18.412 19.000 -1.304 0.000 0.893 161 A HN 0.875 nan 8.150 nan 0.000 0.495 162 G N -0.405 108.242 108.800 -0.255 0.000 2.360 162 G HA2 0.441 4.401 3.960 0.000 0.000 0.276 162 G HA3 0.441 4.401 3.960 0.000 0.000 0.276 162 G C -1.538 173.313 174.900 -0.081 0.000 1.256 162 G CA -0.163 44.855 45.100 -0.136 0.000 0.890 162 G HN 0.734 nan 8.290 nan 0.000 0.486 163 K N -1.275 119.105 120.400 -0.033 0.000 2.532 163 K HA 0.748 5.069 4.320 0.000 0.000 0.265 163 K C -1.123 175.492 176.600 0.025 0.000 0.948 163 K CA -0.991 55.293 56.287 -0.004 0.000 0.842 163 K CB 2.381 34.881 32.500 -0.000 0.000 1.392 163 K HN 0.491 nan 8.250 nan 0.000 0.436 164 V N 2.618 122.555 119.914 0.039 0.000 2.488 164 V HA 0.074 4.194 4.120 0.000 0.000 0.277 164 V C 0.965 177.098 176.094 0.065 0.000 1.046 164 V CA -0.258 62.081 62.300 0.064 0.000 0.986 164 V CB 0.891 32.757 31.823 0.073 0.000 0.989 164 V HN 0.776 nan 8.190 nan 0.000 0.475 165 V N -0.159 119.804 119.914 0.081 0.000 3.635 165 V HA 0.497 4.617 4.120 0.000 0.000 0.266 165 V C 0.247 176.401 176.094 0.099 0.000 1.316 165 V CA 0.510 62.856 62.300 0.078 0.000 1.060 165 V CB 0.593 32.458 31.823 0.070 0.000 0.820 165 V HN 0.779 nan 8.190 nan 0.000 0.447 166 D N -1.176 119.309 120.400 0.141 0.000 2.738 166 D HA 0.537 5.177 4.640 0.000 0.000 0.308 166 D C -1.675 174.762 176.300 0.229 0.000 1.311 166 D CA -0.413 53.684 54.000 0.163 0.000 0.799 166 D CB 2.137 43.030 40.800 0.155 0.000 1.332 166 D HN 0.125 nan 8.370 nan 0.000 0.441 167 I N 1.221 121.924 120.570 0.223 0.000 2.466 167 I HA 0.366 4.536 4.170 0.000 0.000 0.289 167 I C -0.875 175.436 176.117 0.323 0.000 1.026 167 I CA -0.718 60.736 61.300 0.257 0.000 1.078 167 I CB 1.531 39.624 38.000 0.154 0.000 1.249 167 I HN 0.206 nan 8.210 nan 0.000 0.429 168 W N 6.853 128.211 121.300 0.097 0.000 2.361 168 W HA 0.548 5.208 4.660 0.000 0.000 0.309 168 W C -0.171 176.388 176.519 0.066 0.000 1.122 168 W CA -0.759 56.640 57.345 0.091 0.000 1.208 168 W CB 1.335 30.894 29.460 0.164 0.000 1.246 168 W HN 0.150 nan 8.180 nan 0.000 0.490 169 V N 0.733 120.714 119.914 0.110 0.000 2.715 169 V HA 0.509 4.629 4.120 0.000 0.000 0.310 169 V C -0.527 175.537 176.094 -0.050 0.000 1.054 169 V CA -1.009 61.289 62.300 -0.005 0.000 0.928 169 V CB 2.076 33.794 31.823 -0.174 0.000 1.007 169 V HN 0.467 nan 8.190 nan 0.000 0.437 170 D N 3.297 123.685 120.400 -0.019 0.000 2.339 170 D HA 0.249 4.889 4.640 0.000 0.000 0.241 170 D C 1.036 177.298 176.300 -0.064 0.000 1.183 170 D CA -0.363 53.632 54.000 -0.008 0.000 0.859 170 D CB 1.326 42.143 40.800 0.028 0.000 1.067 170 D HN 0.439 nan 8.370 nan 0.000 0.484 171 I N 6.145 126.642 120.570 -0.121 0.000 2.090 171 I HA -0.153 4.017 4.170 0.000 0.000 0.236 171 I C -0.580 175.613 176.117 0.126 0.000 1.064 171 I CA 0.755 61.985 61.300 -0.116 0.000 1.324 171 I CB -2.509 35.432 38.000 -0.099 0.000 1.044 171 I HN 0.436 nan 8.210 nan 0.000 0.399 172 P HA -0.162 nan 4.420 nan 0.000 0.216 172 P C 1.256 178.620 177.300 0.106 0.000 1.150 172 P CA 1.538 64.709 63.100 0.118 0.000 0.843 172 P CB -0.029 31.722 31.700 0.085 0.000 0.787 173 E N -1.326 118.926 120.200 0.087 0.000 2.474 173 E HA 0.050 4.400 4.350 0.000 0.000 0.195 173 E C -0.124 176.531 176.600 0.091 0.000 1.039 173 E CA -0.142 56.301 56.400 0.072 0.000 0.881 173 E CB -0.203 29.524 29.700 0.045 0.000 0.970 173 E HN 0.192 nan 8.360 nan 0.000 0.486 174 Q N 0.324 120.215 119.800 0.152 0.000 2.437 174 Q HA -0.225 4.115 4.340 0.000 0.000 0.354 174 Q C -0.423 175.659 176.000 0.137 0.000 1.402 174 Q CA 0.862 56.804 55.803 0.232 0.000 1.020 174 Q CB -1.790 27.065 28.738 0.194 0.000 1.220 174 Q HN 0.399 nan 8.270 nan 0.000 0.368 175 M N -2.726 116.931 119.600 0.094 0.000 2.484 175 M HA 0.787 5.267 4.480 0.000 0.000 0.289 175 M C -1.004 175.321 176.300 0.043 0.000 1.206 175 M CA -0.818 54.515 55.300 0.056 0.000 0.892 175 M CB 2.021 34.638 32.600 0.028 0.000 1.712 175 M HN 0.059 nan 8.290 nan 0.000 0.462 176 A N 2.497 125.340 122.820 0.039 0.000 2.404 176 A HA 0.495 4.815 4.320 0.000 0.000 0.273 176 A C 0.389 177.967 177.584 -0.011 0.000 1.144 176 A CA -0.514 51.549 52.037 0.044 0.000 0.806 176 A CB 0.180 19.209 19.000 0.049 0.000 1.080 176 A HN 1.020 nan 8.150 nan 0.000 0.509 177 R N 1.150 121.643 120.500 -0.013 0.000 2.191 177 R HA 0.267 4.608 4.340 0.000 0.000 0.196 177 R C -0.866 175.121 176.300 -0.522 0.000 0.991 177 R CA 0.730 56.675 56.100 -0.258 0.000 1.075 177 R CB 0.385 30.551 30.300 -0.222 0.000 1.040 177 R HN 0.693 nan 8.270 nan 0.000 0.526 178 F N 0.103 120.092 119.950 0.066 0.000 2.626 178 F HA 0.449 4.976 4.527 0.000 0.000 0.311 178 F C -0.510 175.320 175.800 0.050 0.000 1.088 178 F CA -0.973 57.025 58.000 -0.002 0.000 0.949 178 F CB 1.521 40.426 39.000 -0.158 0.000 1.322 178 F HN -0.304 nan 8.300 nan 0.000 0.461 179 L N 1.436 122.793 121.223 0.222 0.000 2.317 179 L HA 0.461 4.801 4.340 0.000 0.000 0.281 179 L C -0.343 176.595 176.870 0.113 0.000 1.024 179 L CA -0.631 54.314 54.840 0.174 0.000 0.810 179 L CB 1.819 43.956 42.059 0.131 0.000 1.240 179 L HN 0.651 nan 8.230 nan 0.000 0.427 180 E N 3.024 123.312 120.200 0.146 0.000 2.115 180 E HA 0.423 4.773 4.350 0.000 0.000 0.282 180 E C -1.475 175.179 176.600 0.089 0.000 0.987 180 E CA -0.548 55.898 56.400 0.077 0.000 0.797 180 E CB 1.426 31.278 29.700 0.253 0.000 1.086 180 E HN 0.315 nan 8.360 nan 0.000 0.397 181 V N 4.387 124.336 119.914 0.058 0.000 2.581 181 V HA 0.266 4.386 4.120 0.000 0.000 0.303 181 V C -0.096 176.028 176.094 0.049 0.000 1.041 181 V CA -0.750 61.592 62.300 0.070 0.000 0.907 181 V CB 1.674 33.564 31.823 0.112 0.000 0.994 181 V HN 0.760 nan 8.190 nan 0.000 0.442 182 E N 3.616 123.837 120.200 0.035 0.000 2.197 182 E HA 0.557 4.907 4.350 0.000 0.000 0.281 182 E C -1.106 175.495 176.600 0.001 0.000 0.995 182 E CA -0.476 55.936 56.400 0.020 0.000 0.808 182 E CB 1.190 30.901 29.700 0.020 0.000 1.093 182 E HN 0.540 nan 8.360 nan 0.000 0.394 183 L N 3.321 124.545 121.223 0.002 0.000 2.440 183 L HA 0.295 4.635 4.340 0.000 0.000 0.262 183 L C 1.538 178.398 176.870 -0.018 0.000 1.072 183 L CA -1.169 53.662 54.840 -0.014 0.000 0.798 183 L CB 0.297 42.362 42.059 0.010 0.000 1.307 183 L HN 0.445 nan 8.230 nan 0.000 0.475 184 K N 1.122 121.508 120.400 -0.024 0.000 2.127 184 K HA -0.194 4.126 4.320 0.000 0.000 0.208 184 K C 1.287 177.881 176.600 -0.010 0.000 1.047 184 K CA 1.664 57.940 56.287 -0.019 0.000 0.927 184 K CB -0.605 31.884 32.500 -0.018 0.000 0.716 184 K HN 0.756 nan 8.250 nan 0.000 0.450 185 D N -1.260 119.136 120.400 -0.006 0.000 2.349 185 D HA 0.010 4.650 4.640 0.000 0.000 0.224 185 D C 1.150 177.448 176.300 -0.004 0.000 1.029 185 D CA 0.953 54.950 54.000 -0.005 0.000 0.879 185 D CB -0.037 40.761 40.800 -0.004 0.000 0.906 185 D HN 0.273 nan 8.370 nan 0.000 0.528 186 G N 0.115 108.914 108.800 -0.003 0.000 2.217 186 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 186 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 186 G C 0.468 175.369 174.900 0.002 0.000 0.990 186 G CA 0.493 45.593 45.100 0.000 0.000 0.627 186 G HN 0.803 nan 8.290 nan 0.000 0.522 187 S N 0.077 115.775 115.700 -0.002 0.000 2.645 187 S HA 0.751 5.221 4.470 0.000 0.000 0.266 187 S C 0.318 174.918 174.600 -0.001 0.000 1.258 187 S CA 0.682 58.879 58.200 -0.005 0.000 0.990 187 S CB 1.800 64.990 63.200 -0.016 0.000 0.967 187 S HN 1.591 nan 8.310 nan 0.000 0.556 188 T N -1.169 113.381 114.554 -0.007 0.000 2.940 188 T HA 0.813 5.163 4.350 0.000 0.000 0.288 188 T C -0.821 173.851 174.700 -0.047 0.000 1.045 188 T CA -1.129 60.968 62.100 -0.006 0.000 1.018 188 T CB 1.183 70.061 68.868 0.018 0.000 1.151 188 T HN 0.632 nan 8.240 nan 0.000 0.529 189 R N 0.396 120.864 120.500 -0.054 0.000 2.740 189 R HA 0.524 4.864 4.340 0.000 0.000 0.273 189 R C -1.124 175.078 176.300 -0.164 0.000 0.998 189 R CA -0.860 55.171 56.100 -0.116 0.000 0.900 189 R CB 1.819 32.086 30.300 -0.056 0.000 1.223 189 R HN 0.702 nan 8.270 nan 0.000 0.466 190 L N 2.624 123.672 121.223 -0.291 0.000 2.307 190 L HA 0.567 4.907 4.340 0.000 0.000 0.282 190 L C -0.162 176.642 176.870 -0.110 0.000 1.051 190 L CA -0.729 53.897 54.840 -0.357 0.000 0.804 190 L CB 0.937 42.505 42.059 -0.818 0.000 1.197 190 L HN 0.262 nan 8.230 nan 0.000 0.431 191 L N 4.524 125.784 121.223 0.062 0.000 2.356 191 L HA 0.451 4.791 4.340 0.000 0.000 0.277 191 L C -2.296 174.724 176.870 0.249 0.000 0.996 191 L CA -1.966 52.953 54.840 0.130 0.000 0.822 191 L CB 2.573 44.693 42.059 0.101 0.000 1.256 191 L HN 0.301 nan 8.230 nan 0.000 0.413 192 P HA 0.037 nan 4.420 nan 0.000 0.267 192 P C 0.535 177.781 177.300 -0.090 0.000 1.205 192 P CA -0.408 62.642 63.100 -0.083 0.000 0.765 192 P CB 0.676 32.327 31.700 -0.082 0.000 0.828 193 M N 2.747 122.247 119.600 -0.166 0.000 2.202 193 M HA -0.169 4.311 4.480 0.000 0.000 0.262 193 M C 1.419 177.684 176.300 -0.058 0.000 1.063 193 M CA 1.981 57.233 55.300 -0.080 0.000 1.097 193 M CB -1.417 31.127 32.600 -0.093 0.000 1.382 193 M HN 0.353 nan 8.290 nan 0.000 0.413 194 Q N -1.391 118.356 119.800 -0.087 0.000 2.436 194 Q HA 0.044 4.384 4.340 0.000 0.000 0.209 194 Q C 1.020 177.004 176.000 -0.027 0.000 0.965 194 Q CA 0.808 56.579 55.803 -0.053 0.000 0.910 194 Q CB -0.097 28.602 28.738 -0.064 0.000 0.980 194 Q HN 0.372 nan 8.270 nan 0.000 0.491 195 M N 0.123 119.711 119.600 -0.020 0.000 2.484 195 M HA 0.263 4.743 4.480 0.000 0.000 0.307 195 M C -0.255 176.055 176.300 0.017 0.000 1.149 195 M CA -0.096 55.202 55.300 -0.003 0.000 0.972 195 M CB 0.295 32.890 32.600 -0.009 0.000 1.400 195 M HN -0.012 nan 8.290 nan 0.000 0.508 196 V N -1.673 118.257 119.914 0.028 0.000 3.040 196 V HA 0.689 4.809 4.120 0.000 0.000 0.312 196 V C -0.826 175.305 176.094 0.063 0.000 1.115 196 V CA -1.033 61.299 62.300 0.053 0.000 0.998 196 V CB 3.033 34.894 31.823 0.063 0.000 1.042 196 V HN 0.278 nan 8.190 nan 0.000 0.433 197 K N 2.198 122.654 120.400 0.094 0.000 2.483 197 K HA 0.669 4.989 4.320 0.000 0.000 0.256 197 K C -1.439 175.216 176.600 0.093 0.000 0.961 197 K CA -0.620 55.722 56.287 0.092 0.000 0.873 197 K CB 1.931 34.499 32.500 0.114 0.000 1.107 197 K HN 0.744 nan 8.250 nan 0.000 0.432 198 V N 5.266 125.220 119.914 0.066 0.000 2.427 198 V HA 0.123 4.243 4.120 0.000 0.000 0.268 198 V C 0.084 176.209 176.094 0.052 0.000 1.046 198 V CA -0.212 62.125 62.300 0.061 0.000 0.970 198 V CB 0.839 32.692 31.823 0.050 0.000 1.001 198 V HN 0.834 nan 8.190 nan 0.000 0.476 199 Q N 2.366 122.198 119.800 0.054 0.000 2.576 199 Q HA 0.360 4.700 4.340 0.000 0.000 0.249 199 Q C 1.356 177.376 176.000 0.033 0.000 1.041 199 Q CA -0.115 55.712 55.803 0.039 0.000 0.928 199 Q CB 1.360 30.119 28.738 0.035 0.000 1.302 199 Q HN 0.773 nan 8.270 nan 0.000 0.504 200 S N 0.083 115.797 115.700 0.024 0.000 2.402 200 S HA -0.111 4.359 4.470 0.000 0.000 0.229 200 S C 0.872 175.486 174.600 0.023 0.000 1.021 200 S CA 1.479 59.693 58.200 0.022 0.000 0.974 200 S CB -0.176 63.034 63.200 0.016 0.000 0.800 200 S HN 0.754 nan 8.310 nan 0.000 0.484 201 N N 1.254 119.968 118.700 0.024 0.000 2.299 201 N HA 0.215 4.955 4.740 0.000 0.000 0.246 201 N C -0.183 175.345 175.510 0.030 0.000 1.254 201 N CA -0.538 52.527 53.050 0.023 0.000 0.879 201 N CB 0.198 38.696 38.487 0.018 0.000 1.214 201 N HN 0.803 nan 8.380 nan 0.000 0.510 202 R N -2.412 118.112 120.500 0.040 0.000 3.033 202 R HA 0.361 4.701 4.340 0.000 0.000 0.284 202 R C -2.319 174.024 176.300 0.071 0.000 0.997 202 R CA -0.877 55.254 56.100 0.052 0.000 0.851 202 R CB 0.187 30.524 30.300 0.061 0.000 1.297 202 R HN -0.194 nan 8.270 nan 0.000 0.518 203 V N 1.773 121.733 119.914 0.077 0.000 2.370 203 V HA 0.339 4.459 4.120 0.000 0.000 0.283 203 V C -0.736 175.434 176.094 0.127 0.000 1.023 203 V CA -0.558 61.798 62.300 0.095 0.000 0.857 203 V CB 1.015 32.885 31.823 0.079 0.000 0.985 203 V HN 0.710 nan 8.190 nan 0.000 0.443 204 H N 3.797 122.900 119.070 0.054 0.000 2.467 204 H HA 0.657 5.213 4.556 0.000 0.000 0.326 204 H C -0.865 174.515 175.328 0.085 0.000 1.094 204 H CA -0.369 55.717 56.048 0.062 0.000 1.253 204 H CB 1.688 31.476 29.762 0.044 0.000 1.439 204 H HN 0.400 nan 8.280 nan 0.000 0.479 205 V N 5.988 125.656 119.914 -0.411 0.000 2.304 205 V HA 0.073 4.193 4.120 0.000 0.000 0.278 205 V C 0.771 176.703 176.094 -0.269 0.000 1.018 205 V CA -0.700 61.497 62.300 -0.172 0.000 0.814 205 V CB 0.969 32.846 31.823 0.089 0.000 1.021 205 V HN 0.858 nan 8.190 nan 0.000 0.440 206 N N 4.543 123.188 118.700 -0.091 0.000 2.250 206 N HA -0.050 4.690 4.740 0.000 0.000 0.181 206 N C 1.860 177.368 175.510 -0.004 0.000 1.017 206 N CA 1.501 54.556 53.050 0.009 0.000 0.866 206 N CB 0.174 38.725 38.487 0.107 0.000 0.985 206 N HN 0.724 nan 8.380 nan 0.000 0.429 207 A N -0.131 122.674 122.820 -0.026 0.000 2.067 207 A HA 0.138 4.458 4.320 0.000 0.000 0.219 207 A C 0.453 177.999 177.584 -0.064 0.000 1.158 207 A CA 0.728 52.737 52.037 -0.046 0.000 0.661 207 A CB -0.181 18.784 19.000 -0.059 0.000 0.801 207 A HN 0.277 nan 8.150 nan 0.000 0.452 208 L N -0.173 121.013 121.223 -0.062 0.000 2.370 208 L HA 0.407 4.747 4.340 0.000 0.000 0.266 208 L C 0.019 176.951 176.870 0.104 0.000 1.002 208 L CA -0.807 54.001 54.840 -0.052 0.000 0.818 208 L CB 2.345 44.238 42.059 -0.277 0.000 1.325 208 L HN 0.197 nan 8.230 nan 0.000 0.418 209 S N -0.791 114.985 115.700 0.126 0.000 2.646 209 S HA 0.188 4.658 4.470 0.000 0.000 0.276 209 S C 1.148 175.939 174.600 0.317 0.000 1.222 209 S CA -0.102 58.200 58.200 0.170 0.000 1.014 209 S CB 1.638 64.901 63.200 0.105 0.000 0.991 209 S HN 0.771 nan 8.310 nan 0.000 0.533 210 S N 0.712 116.549 115.700 0.229 0.000 2.392 210 S HA -0.249 4.221 4.470 0.000 0.000 0.232 210 S C 1.283 176.009 174.600 0.210 0.000 1.041 210 S CA 1.520 59.806 58.200 0.144 0.000 1.026 210 S CB -1.057 62.137 63.200 -0.010 0.000 0.845 210 S HN 0.910 nan 8.310 nan 0.000 0.465 211 D N 1.032 121.531 120.400 0.165 0.000 2.363 211 D HA 0.001 4.641 4.640 0.000 0.000 0.226 211 D C 1.581 177.986 176.300 0.176 0.000 1.020 211 D CA 0.325 54.408 54.000 0.138 0.000 0.892 211 D CB -0.231 40.623 40.800 0.089 0.000 0.900 211 D HN 0.481 nan 8.370 nan 0.000 0.531 212 L N -1.033 120.336 121.223 0.243 0.000 2.616 212 L HA 0.166 4.506 4.340 0.000 0.000 0.229 212 L C 1.583 178.583 176.870 0.217 0.000 1.110 212 L CA -0.252 54.715 54.840 0.213 0.000 0.884 212 L CB -0.072 42.068 42.059 0.134 0.000 1.115 212 L HN -0.182 nan 8.230 nan 0.000 0.481 213 F N 0.825 120.827 119.950 0.086 0.000 2.171 213 F HA -0.210 4.317 4.527 0.000 0.000 0.300 213 F C 2.587 178.375 175.800 -0.019 0.000 1.090 213 F CA 1.436 59.461 58.000 0.042 0.000 1.293 213 F CB -0.492 38.516 39.000 0.014 0.000 1.013 213 F HN 0.064 nan 8.300 nan 0.000 0.486 214 A N -0.067 122.851 122.820 0.163 0.000 1.972 214 A HA -0.042 4.279 4.320 0.000 0.000 0.219 214 A C 2.520 180.078 177.584 -0.044 0.000 1.169 214 A CA 1.600 53.666 52.037 0.049 0.000 0.635 214 A CB -1.525 17.505 19.000 0.050 0.000 0.810 214 A HN 0.392 nan 8.150 nan 0.000 0.446 215 G N -0.302 108.474 108.800 -0.040 0.000 2.534 215 G HA2 0.097 4.057 3.960 0.000 0.000 0.217 215 G HA3 0.097 4.057 3.960 0.000 0.000 0.217 215 G C 0.693 175.202 174.900 -0.652 0.000 1.128 215 G CA 0.073 45.076 45.100 -0.162 0.000 0.784 215 G HN 0.491 nan 8.290 nan 0.000 0.542 216 I N 2.263 122.400 120.570 -0.721 0.000 2.821 216 I HA 0.026 4.196 4.170 0.000 0.000 0.294 216 I C -1.856 173.926 176.117 -0.559 0.000 1.210 216 I CA -1.383 59.384 61.300 -0.889 0.000 1.430 216 I CB 0.599 38.336 38.000 -0.439 0.000 1.356 216 I HN -0.035 nan 8.210 nan 0.000 0.563 217 P HA -0.021 nan 4.420 nan 0.000 0.264 217 P C -0.242 176.881 177.300 -0.296 0.000 1.183 217 P CA 0.023 62.907 63.100 -0.360 0.000 0.763 217 P CB 0.299 31.790 31.700 -0.348 0.000 0.807 218 T N 0.672 115.084 114.554 -0.237 0.000 2.918 218 T HA 0.655 5.005 4.350 0.000 0.000 0.283 218 T C 0.475 175.054 174.700 -0.202 0.000 1.001 218 T CA -0.894 61.086 62.100 -0.201 0.000 1.041 218 T CB 0.508 69.289 68.868 -0.145 0.000 1.028 218 T HN 0.332 nan 8.240 nan 0.000 0.511 219 I N -0.952 119.503 120.570 -0.191 0.000 2.577 219 I HA 0.510 4.680 4.170 0.000 0.000 0.305 219 I C 1.037 177.092 176.117 -0.103 0.000 0.986 219 I CA -1.271 59.927 61.300 -0.170 0.000 1.189 219 I CB 1.470 39.346 38.000 -0.207 0.000 1.355 219 I HN 0.579 nan 8.210 nan 0.000 0.476 220 K N 1.980 122.331 120.400 -0.082 0.000 1.967 220 K HA -0.053 4.267 4.320 0.000 0.000 0.212 220 K C 1.064 177.649 176.600 -0.025 0.000 1.044 220 K CA 1.549 57.805 56.287 -0.052 0.000 0.942 220 K CB -0.194 32.279 32.500 -0.046 0.000 0.726 220 K HN 0.774 nan 8.250 nan 0.000 0.440 221 S N 0.878 116.574 115.700 -0.006 0.000 2.554 221 S HA 0.185 4.655 4.470 0.000 0.000 0.278 221 S C -2.078 172.559 174.600 0.061 0.000 1.242 221 S CA -1.629 56.582 58.200 0.019 0.000 1.051 221 S CB 1.239 64.453 63.200 0.023 0.000 0.986 221 S HN -0.048 nan 8.310 nan 0.000 0.502 222 P HA 0.122 nan 4.420 nan 0.000 0.240 222 P C 0.749 178.165 177.300 0.194 0.000 1.190 222 P CA 0.551 63.730 63.100 0.131 0.000 0.781 222 P CB -0.177 31.566 31.700 0.072 0.000 0.931 223 T N -3.240 111.370 114.554 0.092 0.000 3.129 223 T HA 0.273 4.623 4.350 0.000 0.000 0.267 223 T C 0.225 174.896 174.700 -0.049 0.000 1.018 223 T CA -0.388 61.664 62.100 -0.081 0.000 0.903 223 T CB -0.233 68.564 68.868 -0.119 0.000 1.067 223 T HN 0.303 nan 8.240 nan 0.000 0.549 224 E N -0.597 119.740 120.200 0.228 0.000 2.407 224 E HA 0.663 5.013 4.350 0.000 0.000 0.279 224 E C -2.035 174.723 176.600 0.263 0.000 1.012 224 E CA -1.248 55.297 56.400 0.242 0.000 0.800 224 E CB 2.067 31.817 29.700 0.083 0.000 1.276 224 E HN 0.007 nan 8.360 nan 0.000 0.452 225 V N 1.548 121.579 119.914 0.196 0.000 2.638 225 V HA 0.577 4.697 4.120 0.000 0.000 0.306 225 V C -0.487 175.605 176.094 -0.003 0.000 1.052 225 V CA 0.187 62.480 62.300 -0.012 0.000 0.885 225 V CB 1.974 33.663 31.823 -0.224 0.000 0.999 225 V HN 0.956 nan 8.190 nan 0.000 0.424 226 T N 4.002 118.530 114.554 -0.043 0.000 2.874 226 T HA 0.418 4.768 4.350 0.000 0.000 0.281 226 T C 1.309 175.997 174.700 -0.020 0.000 0.994 226 T CA -0.442 61.645 62.100 -0.021 0.000 1.015 226 T CB 1.214 70.062 68.868 -0.032 0.000 1.028 226 T HN 0.554 nan 8.240 nan 0.000 0.523 227 L N 0.812 122.039 121.223 0.008 0.000 2.079 227 L HA -0.054 4.286 4.340 0.000 0.000 0.210 227 L C 2.569 179.443 176.870 0.008 0.000 1.081 227 L CA 1.079 55.933 54.840 0.023 0.000 0.752 227 L CB -0.786 41.293 42.059 0.034 0.000 0.896 227 L HN 0.627 nan 8.230 nan 0.000 0.433 228 L N -0.094 121.120 121.223 -0.015 0.000 2.083 228 L HA -0.197 4.143 4.340 0.000 0.000 0.209 228 L C 2.311 179.101 176.870 -0.135 0.000 1.083 228 L CA 1.775 56.587 54.840 -0.046 0.000 0.752 228 L CB -0.401 41.625 42.059 -0.055 0.000 0.899 228 L HN 0.198 nan 8.230 nan 0.000 0.433 229 E N -0.596 119.517 120.200 -0.144 0.000 2.107 229 E HA -0.181 4.169 4.350 0.000 0.000 0.191 229 E C 2.037 178.530 176.600 -0.178 0.000 0.982 229 E CA 1.158 57.433 56.400 -0.208 0.000 0.809 229 E CB -0.096 29.474 29.700 -0.217 0.000 0.756 229 E HN 0.604 nan 8.360 nan 0.000 0.459 230 E N 0.837 120.978 120.200 -0.098 0.000 2.085 230 E HA -0.218 4.132 4.350 0.000 0.000 0.194 230 E C 1.562 178.189 176.600 0.046 0.000 0.994 230 E CA 1.279 57.684 56.400 0.007 0.000 0.801 230 E CB -0.055 29.718 29.700 0.122 0.000 0.743 230 E HN 0.179 nan 8.360 nan 0.000 0.453 231 D N 0.389 120.812 120.400 0.038 0.000 2.117 231 D HA -0.112 4.528 4.640 0.000 0.000 0.197 231 D C 1.753 178.106 176.300 0.088 0.000 0.987 231 D CA 1.100 55.159 54.000 0.098 0.000 0.829 231 D CB 0.114 41.009 40.800 0.159 0.000 0.961 231 D HN 0.012 nan 8.370 nan 0.000 0.460 232 K N -0.251 120.084 120.400 -0.108 0.000 2.057 232 K HA -0.061 4.259 4.320 0.000 0.000 0.206 232 K C 2.162 178.713 176.600 -0.082 0.000 1.050 232 K CA 0.723 56.853 56.287 -0.261 0.000 0.935 232 K CB -0.032 32.103 32.500 -0.607 0.000 0.715 232 K HN 0.193 nan 8.250 nan 0.000 0.439 233 I N 0.662 121.175 120.570 -0.096 0.000 2.202 233 I HA -0.324 3.846 4.170 0.000 0.000 0.242 233 I C 2.345 178.509 176.117 0.078 0.000 1.091 233 I CA 1.000 62.270 61.300 -0.051 0.000 1.368 233 I CB -0.234 37.692 38.000 -0.123 0.000 1.058 233 I HN 0.224 nan 8.210 nan 0.000 0.410 234 C N 0.757 120.119 119.300 0.104 0.000 2.435 234 C HA -0.061 4.399 4.460 0.000 0.000 0.279 234 C C 2.927 177.985 174.990 0.114 0.000 1.321 234 C CA 0.834 59.922 59.018 0.116 0.000 1.752 234 C CB -1.786 26.020 27.740 0.110 0.000 1.959 234 C HN 0.679 nan 8.230 nan 0.000 0.500 235 G N -0.954 107.937 108.800 0.151 0.000 2.421 235 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 235 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 235 G C 1.390 176.390 174.900 0.167 0.000 1.171 235 G CA 0.992 46.197 45.100 0.175 0.000 0.775 235 G HN 0.562 nan 8.290 nan 0.000 0.543 236 Y N 1.213 121.554 120.300 0.068 0.000 2.128 236 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 236 Y C 2.851 178.752 175.900 0.002 0.000 1.154 236 Y CA 1.840 59.964 58.100 0.039 0.000 1.149 236 Y CB -0.296 38.155 38.460 -0.015 0.000 0.976 236 Y HN 0.040 nan 8.280 nan 0.000 0.505 237 V N 0.342 120.347 119.914 0.151 0.000 2.307 237 V HA -0.307 3.813 4.120 0.000 0.000 0.245 237 V C 2.670 178.736 176.094 -0.046 0.000 1.045 237 V CA 1.823 64.137 62.300 0.022 0.000 1.024 237 V CB -1.588 30.257 31.823 0.036 0.000 0.651 237 V HN 0.560 nan 8.190 nan 0.000 0.449 238 A N 0.602 123.415 122.820 -0.011 0.000 1.972 238 A HA -0.079 4.241 4.320 0.000 0.000 0.219 238 A C 2.371 179.919 177.584 -0.059 0.000 1.169 238 A CA 1.740 53.760 52.037 -0.028 0.000 0.635 238 A CB -1.106 17.892 19.000 -0.004 0.000 0.810 238 A HN 0.550 nan 8.150 nan 0.000 0.446 239 G N -0.555 108.212 108.800 -0.054 0.000 2.448 239 G HA2 0.030 3.990 3.960 0.000 0.000 0.219 239 G HA3 0.030 3.990 3.960 0.000 0.000 0.219 239 G C 1.399 176.255 174.900 -0.074 0.000 1.127 239 G CA 1.130 46.209 45.100 -0.035 0.000 0.766 239 G HN 0.680 nan 8.290 nan 0.000 0.552 240 G N 0.794 109.514 108.800 -0.133 0.000 2.443 240 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 240 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 240 G C 1.732 176.576 174.900 -0.094 0.000 1.131 240 G CA 0.462 45.492 45.100 -0.116 0.000 0.775 240 G HN 0.436 nan 8.290 nan 0.000 0.547 241 L N -0.440 120.720 121.223 -0.105 0.000 2.042 241 L HA -0.102 4.239 4.340 0.000 0.000 0.210 241 L C 2.835 179.622 176.870 -0.137 0.000 1.076 241 L CA 1.653 56.435 54.840 -0.096 0.000 0.749 241 L CB -0.255 41.752 42.059 -0.086 0.000 0.893 241 L HN 0.329 nan 8.230 nan 0.000 0.432 242 M N -1.750 117.698 119.600 -0.253 0.000 2.299 242 M HA -0.129 4.351 4.480 0.000 0.000 0.264 242 M C 2.034 178.153 176.300 -0.302 0.000 1.095 242 M CA 1.477 56.552 55.300 -0.374 0.000 1.165 242 M CB 0.075 32.241 32.600 -0.724 0.000 1.349 242 M HN 0.040 nan 8.290 nan 0.000 0.446 243 Y N -0.317 119.945 120.300 -0.063 0.000 2.519 243 Y HA 0.265 4.815 4.550 0.000 0.000 0.287 243 Y C 2.175 178.040 175.900 -0.058 0.000 1.128 243 Y CA 0.681 58.743 58.100 -0.063 0.000 1.282 243 Y CB -0.674 37.736 38.460 -0.083 0.000 1.027 243 Y HN 0.333 nan 8.280 nan 0.000 0.551 244 A N -0.397 122.456 122.820 0.055 0.000 2.308 244 A HA 0.457 4.777 4.320 0.000 0.000 0.217 244 A C 2.243 179.842 177.584 0.025 0.000 1.216 244 A CA 0.614 52.670 52.037 0.032 0.000 0.864 244 A CB -0.688 18.313 19.000 0.002 0.000 0.902 244 A HN 0.277 nan 8.150 nan 0.000 0.499 245 A N 1.819 124.646 122.820 0.012 0.000 1.915 245 A HA -0.149 4.171 4.320 0.000 0.000 0.220 245 A C 0.252 177.847 177.584 0.019 0.000 1.198 245 A CA 2.221 54.261 52.037 0.005 0.000 0.647 245 A CB -1.702 17.290 19.000 -0.013 0.000 0.825 245 A HN 0.464 nan 8.150 nan 0.000 0.456 246 P HA -0.146 nan 4.420 nan 0.000 0.216 246 P C 0.872 178.189 177.300 0.030 0.000 1.150 246 P CA 1.596 64.713 63.100 0.028 0.000 0.843 246 P CB -0.102 31.618 31.700 0.033 0.000 0.787 247 K N -1.237 119.183 120.400 0.034 0.000 2.426 247 K HA 0.039 4.359 4.320 0.000 0.000 0.193 247 K C 1.107 177.732 176.600 0.043 0.000 1.028 247 K CA -0.124 56.186 56.287 0.039 0.000 1.047 247 K CB 0.031 32.559 32.500 0.046 0.000 0.821 247 K HN 0.035 nan 8.250 nan 0.000 0.513 248 R N 1.401 121.924 120.500 0.039 0.000 2.438 248 R HA 0.024 4.364 4.340 0.000 0.000 0.287 248 R C 0.578 176.904 176.300 0.043 0.000 1.077 248 R CA -0.160 55.967 56.100 0.045 0.000 1.034 248 R CB 0.555 30.877 30.300 0.037 0.000 0.993 248 R HN -0.167 nan 8.270 nan 0.000 0.459 249 K N 1.548 121.979 120.400 0.052 0.000 2.005 249 K HA 0.131 4.451 4.320 0.000 0.000 0.214 249 K C 0.337 176.957 176.600 0.033 0.000 1.030 249 K CA 1.182 57.494 56.287 0.042 0.000 0.955 249 K CB -0.328 32.200 32.500 0.047 0.000 0.767 249 K HN 0.798 nan 8.250 nan 0.000 0.446 250 S N 0.000 115.720 115.700 0.033 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.213 58.200 0.021 0.000 1.107 250 S CB 0.000 63.208 63.200 0.014 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517