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 2h0v_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLCTHSLPKE KXPYLLRSGE GERYLFGRQV ATVXANGRST GDLFEIVLLS DATA SEQUENCE GGKGDAFPLH VHKDTHEGIL VLDGKLELTL DGERYLLISG DYANIPAGTP DATA SEQUENCE HSYRXQSHRT RLVSYTXKGN VAHLYSVIGN PYDHAEHPPY ASEEVSNERF DATA SEQUENCE AEAAAVADIV FLDEAKPACS AKLAELTELP DGAVPYVLES GEGDRLLTGD DATA SEQUENCE QLHRIVAAQK NTDGQFIVVS SEGPKGDRIV DHYHEYHTET FYCLEGQXTX DATA SEQUENCE WTDGQEIQLN PGDFLHVPAN TVHSYRLDSH YTKXVGVLVP GLFEPFFRTL DATA SEQUENCE GDPYEGHIFP CEPQALRFDR ILQNIEALDL KVXKP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.709 174.700 0.014 0.000 1.109 3 T CA 0.000 62.106 62.100 0.010 0.000 1.349 3 T CB 0.000 68.876 68.868 0.013 0.000 0.612 4 L N 3.230 124.458 121.223 0.010 0.000 2.485 4 L HA 0.589 4.930 4.340 0.001 0.000 0.275 4 L C 0.969 177.854 176.870 0.026 0.000 1.207 4 L CA -0.406 54.445 54.840 0.019 0.000 0.855 4 L CB 0.687 42.749 42.059 0.005 0.000 1.114 4 L HN 0.975 nan 8.230 nan 0.000 0.485 5 C N 5.430 124.767 119.300 0.061 0.000 2.632 5 C HA 0.656 5.117 4.460 0.001 0.000 0.415 5 C C 0.669 175.698 174.990 0.064 0.000 1.332 5 C CA 0.329 59.390 59.018 0.072 0.000 1.874 5 C CB -1.303 26.504 27.740 0.112 0.000 2.596 5 C HN 1.033 nan 8.230 nan 0.000 0.590 6 T N 2.533 117.083 114.554 -0.007 0.000 2.864 6 T HA 0.569 4.920 4.350 0.001 0.000 0.289 6 T C 0.427 175.083 174.700 -0.074 0.000 1.082 6 T CA -0.139 61.880 62.100 -0.135 0.000 1.009 6 T CB 1.230 69.846 68.868 -0.420 0.000 1.234 6 T HN 0.875 nan 8.240 nan 0.000 0.526 7 H N -0.956 118.154 119.070 0.066 0.000 4.905 7 H HA -0.203 4.353 4.556 0.001 0.000 0.065 7 H C 0.942 176.276 175.328 0.011 0.000 0.584 7 H CA 1.862 57.930 56.048 0.034 0.000 0.984 7 H CB -1.949 27.822 29.762 0.014 0.000 0.446 7 H HN 1.210 nan 8.280 nan 0.000 0.786 8 S N 1.996 117.761 115.700 0.109 0.000 2.651 8 S HA 0.639 5.110 4.470 0.001 0.000 0.291 8 S C 0.071 174.622 174.600 -0.082 0.000 1.141 8 S CA -0.265 57.941 58.200 0.010 0.000 1.027 8 S CB 1.409 64.607 63.200 -0.004 0.000 1.043 8 S HN 0.325 nan 8.310 nan 0.000 0.530 9 L N 4.016 125.153 121.223 -0.143 0.000 2.325 9 L HA 0.433 4.774 4.340 0.001 0.000 0.284 9 L C -2.135 174.546 176.870 -0.314 0.000 1.089 9 L CA -1.344 53.309 54.840 -0.312 0.000 0.836 9 L CB 0.410 42.337 42.059 -0.219 0.000 1.184 9 L HN 0.395 nan 8.230 nan 0.000 0.444 10 P HA 0.130 nan 4.420 nan 0.000 0.272 10 P C -0.722 176.459 177.300 -0.199 0.000 1.230 10 P CA -0.181 62.765 63.100 -0.257 0.000 0.788 10 P CB 0.634 32.197 31.700 -0.227 0.000 0.949 11 K N -0.033 120.301 120.400 -0.110 0.000 2.372 11 K HA 0.104 4.425 4.320 0.001 0.000 0.200 11 K C 0.670 177.238 176.600 -0.054 0.000 1.022 11 K CA 0.075 56.316 56.287 -0.076 0.000 1.125 11 K CB 0.400 32.871 32.500 -0.049 0.000 0.855 11 K HN 0.612 nan 8.250 nan 0.000 0.524 12 E N -0.595 119.576 120.200 -0.049 0.000 2.460 12 E HA 0.299 4.650 4.350 0.001 0.000 0.277 12 E C -1.112 175.492 176.600 0.007 0.000 1.010 12 E CA -1.142 55.248 56.400 -0.017 0.000 0.838 12 E CB 1.212 30.913 29.700 0.001 0.000 1.448 12 E HN -0.176 nan 8.360 nan 0.000 0.462 16 Y N 0.054 120.476 120.300 0.203 0.000 2.624 16 Y HA 0.775 5.326 4.550 0.001 0.000 0.334 16 Y C -2.226 173.756 175.900 0.136 0.000 1.155 16 Y CA -1.416 56.765 58.100 0.135 0.000 1.046 16 Y CB 1.105 39.638 38.460 0.122 0.000 1.316 16 Y HN 0.397 nan 8.280 nan 0.000 0.457 17 L N 3.455 124.850 121.223 0.288 0.000 2.333 17 L HA 0.736 5.077 4.340 0.001 0.000 0.280 17 L C -1.834 175.210 176.870 0.290 0.000 1.004 17 L CA -0.899 54.059 54.840 0.196 0.000 0.820 17 L CB 1.579 43.676 42.059 0.064 0.000 1.247 17 L HN 0.783 nan 8.230 nan 0.000 0.416 18 L N 5.462 126.906 121.223 0.369 0.000 2.333 18 L HA 0.612 4.953 4.340 0.001 0.000 0.280 18 L C -0.105 176.915 176.870 0.250 0.000 1.004 18 L CA -0.976 54.047 54.840 0.304 0.000 0.820 18 L CB 1.471 43.739 42.059 0.349 0.000 1.247 18 L HN 0.560 nan 8.230 nan 0.000 0.416 19 R N 1.210 121.812 120.500 0.170 0.000 2.641 19 R HA 0.155 4.496 4.340 0.001 0.000 0.269 19 R C 0.247 176.640 176.300 0.156 0.000 1.074 19 R CA -0.429 55.758 56.100 0.145 0.000 1.133 19 R CB 0.931 31.299 30.300 0.113 0.000 1.029 19 R HN 0.592 nan 8.270 nan 0.000 0.488 20 S N 0.326 116.111 115.700 0.142 0.000 2.626 20 S HA 0.127 4.598 4.470 0.001 0.000 0.303 20 S C 1.276 175.938 174.600 0.104 0.000 1.256 20 S CA 1.357 59.637 58.200 0.134 0.000 1.069 20 S CB -0.236 63.020 63.200 0.093 0.000 0.807 20 S HN 0.771 nan 8.310 nan 0.000 0.500 21 G N 3.631 112.491 108.800 0.101 0.000 2.199 21 G HA2 -0.206 3.754 3.960 0.001 0.000 0.254 21 G HA3 -0.206 3.754 3.960 0.001 0.000 0.254 21 G C -0.083 174.848 174.900 0.051 0.000 0.982 21 G CA 0.394 45.535 45.100 0.068 0.000 0.632 21 G HN 0.711 nan 8.290 nan 0.000 0.529 22 E N -0.042 120.201 120.200 0.072 0.000 2.312 22 E HA 0.574 4.924 4.350 0.001 0.000 0.259 22 E C 0.700 177.320 176.600 0.033 0.000 1.122 22 E CA 0.085 56.520 56.400 0.058 0.000 0.922 22 E CB 1.306 31.069 29.700 0.104 0.000 1.109 22 E HN 1.465 nan 8.360 nan 0.000 0.442 23 G N 0.701 109.502 108.800 0.002 0.000 2.423 23 G HA2 -0.140 3.821 3.960 0.001 0.000 0.684 23 G HA3 -0.140 3.821 3.960 0.001 0.000 0.684 23 G C -1.263 173.588 174.900 -0.083 0.000 1.309 23 G CA -1.012 44.062 45.100 -0.042 0.000 0.950 23 G HN 0.465 nan 8.290 nan 0.000 0.587 24 E N 0.635 120.771 120.200 -0.106 0.000 2.217 24 E HA 0.371 4.722 4.350 0.001 0.000 0.279 24 E C 0.460 176.866 176.600 -0.322 0.000 1.068 24 E CA 0.038 56.314 56.400 -0.208 0.000 0.882 24 E CB 0.714 30.349 29.700 -0.109 0.000 1.039 24 E HN 0.405 nan 8.360 nan 0.000 0.418 25 R N 2.780 123.028 120.500 -0.419 0.000 2.460 25 R HA 0.437 4.778 4.340 0.001 0.000 0.303 25 R C -1.107 174.924 176.300 -0.448 0.000 0.968 25 R CA -0.705 55.234 56.100 -0.269 0.000 0.889 25 R CB 1.136 31.413 30.300 -0.039 0.000 1.123 25 R HN 0.450 nan 8.270 nan 0.000 0.455 26 Y N 1.765 122.172 120.300 0.179 0.000 2.386 26 Y HA 0.273 4.824 4.550 0.001 0.000 0.334 26 Y C -0.590 175.435 175.900 0.209 0.000 1.002 26 Y CA -1.001 57.217 58.100 0.197 0.000 1.068 26 Y CB 1.640 40.213 38.460 0.189 0.000 1.203 26 Y HN 0.375 nan 8.280 nan 0.000 0.443 27 L N 6.096 127.441 121.223 0.204 0.000 2.281 27 L HA 0.543 4.884 4.340 0.001 0.000 0.285 27 L C -1.068 175.879 176.870 0.129 0.000 1.074 27 L CA -0.497 54.294 54.840 -0.080 0.000 0.817 27 L CB -0.234 41.447 42.059 -0.630 0.000 1.168 27 L HN 0.452 nan 8.230 nan 0.000 0.434 28 F N 4.706 124.647 119.950 -0.015 0.000 2.646 28 F HA 0.821 5.349 4.527 0.003 0.000 0.364 28 F C 0.486 176.269 175.800 -0.029 0.000 1.137 28 F CA -0.181 57.810 58.000 -0.015 0.000 1.085 28 F CB 0.439 39.462 39.000 0.039 0.000 1.331 28 F HN 0.869 nan 8.300 nan 0.000 0.472 29 G N 3.858 112.621 108.800 -0.063 0.000 2.536 29 G HA2 -0.375 3.586 3.960 0.001 0.000 0.277 29 G HA3 -0.375 3.586 3.960 0.001 0.000 0.277 29 G C 0.709 175.503 174.900 -0.177 0.000 1.155 29 G CA 0.407 45.438 45.100 -0.115 0.000 0.960 29 G HN 0.937 nan 8.290 nan 0.000 0.544 30 R N 1.120 121.487 120.500 -0.223 0.000 2.308 30 R HA 0.278 4.619 4.340 0.001 0.000 0.202 30 R C 1.038 177.152 176.300 -0.311 0.000 0.898 30 R CA 0.580 56.554 56.100 -0.210 0.000 1.046 30 R CB 0.001 30.204 30.300 -0.162 0.000 1.026 30 R HN 0.657 nan 8.270 nan 0.000 0.512 31 Q N 0.450 119.933 119.800 -0.529 0.000 2.306 31 Q HA 0.291 4.632 4.340 0.001 0.000 0.241 31 Q C -0.980 174.755 176.000 -0.441 0.000 0.948 31 Q CA -0.432 55.011 55.803 -0.600 0.000 0.886 31 Q CB 2.517 30.655 28.738 -0.999 0.000 1.227 31 Q HN -0.048 nan 8.270 nan 0.000 0.457 32 V N 0.981 120.824 119.914 -0.120 0.000 2.495 32 V HA 0.638 4.759 4.120 0.001 0.000 0.298 32 V C -0.698 175.507 176.094 0.184 0.000 1.031 32 V CA -0.759 61.587 62.300 0.076 0.000 0.871 32 V CB 1.633 33.546 31.823 0.151 0.000 0.988 32 V HN 0.837 nan 8.190 nan 0.000 0.432 33 A N 2.903 125.895 122.820 0.287 0.000 2.304 33 A HA 0.737 5.057 4.320 0.001 0.000 0.314 33 A C -0.008 177.611 177.584 0.058 0.000 1.187 33 A CA -0.433 51.679 52.037 0.126 0.000 0.810 33 A CB 0.837 19.822 19.000 -0.024 0.000 1.183 33 A HN 0.723 nan 8.150 nan 0.000 0.487 34 T N 3.071 117.608 114.554 -0.029 0.000 2.853 34 T HA 0.427 4.777 4.350 0.001 0.000 0.317 34 T C 0.438 175.073 174.700 -0.109 0.000 1.059 34 T CA -0.196 61.877 62.100 -0.044 0.000 0.954 34 T CB 0.493 69.348 68.868 -0.021 0.000 0.994 34 T HN 0.408 nan 8.240 nan 0.000 0.479 38 N N 0.143 118.753 118.700 -0.150 0.000 2.902 38 N HA 0.643 5.384 4.740 0.001 0.000 0.268 38 N C 1.108 176.523 175.510 -0.160 0.000 1.450 38 N CA -0.101 52.876 53.050 -0.122 0.000 0.819 38 N CB 0.312 38.772 38.487 -0.046 0.000 1.540 38 N HN 1.045 nan 8.380 nan 0.000 0.545 39 G N 0.192 108.930 108.800 -0.103 0.000 2.574 39 G HA2 -0.348 3.613 3.960 0.001 0.000 0.220 39 G HA3 -0.348 3.613 3.960 0.001 0.000 0.220 39 G C 1.301 176.148 174.900 -0.088 0.000 1.173 39 G CA 1.111 46.158 45.100 -0.088 0.000 0.772 39 G HN 0.612 nan 8.290 nan 0.000 0.585 40 R N 0.268 120.720 120.500 -0.080 0.000 2.075 40 R HA -0.037 4.304 4.340 0.001 0.000 0.232 40 R C 3.144 179.392 176.300 -0.087 0.000 1.126 40 R CA 1.585 57.643 56.100 -0.070 0.000 0.963 40 R CB -0.290 29.972 30.300 -0.063 0.000 0.858 40 R HN 0.538 nan 8.270 nan 0.000 0.435 41 S N -0.445 115.172 115.700 -0.138 0.000 2.453 41 S HA -0.085 4.386 4.470 0.001 0.000 0.231 41 S C 1.790 176.287 174.600 -0.172 0.000 1.005 41 S CA 1.317 59.414 58.200 -0.172 0.000 0.949 41 S CB -0.047 62.987 63.200 -0.275 0.000 0.774 41 S HN 0.433 nan 8.310 nan 0.000 0.510 42 T N -3.260 111.171 114.554 -0.206 0.000 3.054 42 T HA 0.499 4.850 4.350 0.001 0.000 0.255 42 T C 1.331 176.036 174.700 0.010 0.000 1.035 42 T CA 0.463 62.462 62.100 -0.167 0.000 0.941 42 T CB -0.118 68.376 68.868 -0.623 0.000 1.026 42 T HN 1.231 nan 8.240 nan 0.000 0.533 43 G N 2.146 110.946 108.800 -0.000 0.000 2.225 43 G HA2 -0.217 3.744 3.960 0.001 0.000 0.264 43 G HA3 -0.217 3.744 3.960 0.001 0.000 0.264 43 G C 0.154 175.074 174.900 0.034 0.000 1.060 43 G CA 0.451 45.573 45.100 0.038 0.000 0.833 43 G HN 0.779 nan 8.290 nan 0.000 0.498 44 D N -2.383 118.012 120.400 -0.008 0.000 3.041 44 D HA -0.201 4.440 4.640 0.001 0.000 0.220 44 D C 1.602 177.932 176.300 0.050 0.000 1.157 44 D CA 1.730 55.734 54.000 0.007 0.000 0.876 44 D CB -1.198 39.616 40.800 0.023 0.000 1.107 44 D HN 0.574 nan 8.370 nan 0.000 0.422 45 L N -1.078 120.184 121.223 0.066 0.000 2.145 45 L HA 0.158 4.498 4.340 0.001 0.000 0.201 45 L C 1.167 178.217 176.870 0.299 0.000 1.075 45 L CA 1.069 56.039 54.840 0.216 0.000 0.773 45 L CB -0.077 42.218 42.059 0.393 0.000 0.936 45 L HN 0.248 nan 8.230 nan 0.000 0.451 46 F N -2.321 117.675 119.950 0.077 0.000 2.773 46 F HA 0.603 5.131 4.527 0.001 0.000 0.314 46 F C -1.347 174.481 175.800 0.048 0.000 1.160 46 F CA -1.421 56.605 58.000 0.042 0.000 0.920 46 F CB 1.097 40.118 39.000 0.034 0.000 1.323 46 F HN -0.222 nan 8.300 nan 0.000 0.457 47 E N 1.405 121.687 120.200 0.137 0.000 2.367 47 E HA 0.747 5.098 4.350 0.001 0.000 0.273 47 E C -1.511 175.167 176.600 0.130 0.000 0.903 47 E CA -0.957 55.461 56.400 0.029 0.000 0.764 47 E CB 3.392 33.091 29.700 -0.002 0.000 1.252 47 E HN 0.606 nan 8.360 nan 0.000 0.446 48 I N 1.629 122.206 120.570 0.011 0.000 2.534 48 I HA 0.369 4.540 4.170 0.001 0.000 0.288 48 I C -1.096 174.864 176.117 -0.261 0.000 1.077 48 I CA -1.046 60.166 61.300 -0.146 0.000 1.051 48 I CB 1.999 39.910 38.000 -0.148 0.000 1.234 48 I HN 0.201 nan 8.210 nan 0.000 0.425 49 V N 6.163 125.899 119.914 -0.297 0.000 2.531 49 V HA 0.390 4.511 4.120 0.001 0.000 0.301 49 V C -0.422 175.491 176.094 -0.302 0.000 1.034 49 V CA -0.698 61.425 62.300 -0.295 0.000 0.865 49 V CB 2.343 33.964 31.823 -0.337 0.000 0.995 49 V HN 0.489 nan 8.190 nan 0.000 0.424 50 L N 6.356 127.432 121.223 -0.245 0.000 2.312 50 L HA 0.662 5.002 4.340 0.001 0.000 0.281 50 L C -0.833 175.979 176.870 -0.097 0.000 1.070 50 L CA 0.363 55.114 54.840 -0.149 0.000 0.805 50 L CB 0.898 42.915 42.059 -0.071 0.000 1.174 50 L HN 0.570 nan 8.230 nan 0.000 0.434 51 L N 4.890 126.084 121.223 -0.047 0.000 2.362 51 L HA 0.717 5.058 4.340 0.001 0.000 0.275 51 L C -0.334 176.556 176.870 0.033 0.000 0.998 51 L CA -0.415 54.441 54.840 0.027 0.000 0.820 51 L CB 1.973 44.076 42.059 0.072 0.000 1.270 51 L HN 0.842 nan 8.230 nan 0.000 0.415 52 S N 1.128 116.862 115.700 0.058 0.000 2.595 52 S HA 1.014 5.485 4.470 0.001 0.000 0.281 52 S C -0.497 174.088 174.600 -0.024 0.000 1.117 52 S CA -0.209 58.023 58.200 0.054 0.000 0.873 52 S CB 2.680 65.958 63.200 0.130 0.000 1.108 52 S HN 0.926 nan 8.310 nan 0.000 0.477 53 G N -0.330 108.405 108.800 -0.108 0.000 2.428 53 G HA2 0.682 4.643 3.960 0.001 0.000 0.305 53 G HA3 0.682 4.643 3.960 0.001 0.000 0.305 53 G C -0.405 174.142 174.900 -0.588 0.000 1.260 53 G CA -0.193 44.600 45.100 -0.512 0.000 0.853 53 G HN 1.270 nan 8.290 nan 0.000 0.480 54 G N -1.003 107.461 108.800 -0.561 0.000 3.016 54 G HA2 0.572 4.533 3.960 0.001 0.000 0.270 54 G HA3 0.572 4.533 3.960 0.001 0.000 0.270 54 G C -0.719 174.130 174.900 -0.085 0.000 1.352 54 G CA -0.711 44.254 45.100 -0.224 0.000 1.060 54 G HN 0.543 nan 8.290 nan 0.000 0.538 55 K N -0.165 120.224 120.400 -0.018 0.000 2.402 55 K HA 0.412 4.732 4.320 0.001 0.000 0.285 55 K C 1.107 177.699 176.600 -0.014 0.000 1.054 55 K CA 1.212 57.460 56.287 -0.066 0.000 1.001 55 K CB 0.122 32.520 32.500 -0.171 0.000 0.946 55 K HN 1.114 nan 8.250 nan 0.000 0.473 56 G N 3.346 112.145 108.800 -0.002 0.000 2.232 56 G HA2 -0.196 3.764 3.960 0.001 0.000 0.226 56 G HA3 -0.196 3.764 3.960 0.001 0.000 0.226 56 G C -0.444 174.479 174.900 0.039 0.000 0.996 56 G CA -0.172 44.941 45.100 0.023 0.000 0.626 56 G HN 0.677 nan 8.290 nan 0.000 0.509 57 D N 1.676 122.095 120.400 0.032 0.000 2.425 57 D HA 0.611 5.251 4.640 0.001 0.000 0.247 57 D C 0.609 177.003 176.300 0.157 0.000 1.147 57 D CA 1.281 55.309 54.000 0.047 0.000 0.879 57 D CB 1.421 42.207 40.800 -0.024 0.000 1.179 57 D HN 0.850 nan 8.370 nan 0.000 0.456 58 A N 1.950 124.849 122.820 0.132 0.000 2.479 58 A HA 0.728 5.049 4.320 0.001 0.000 0.296 58 A C -1.502 176.090 177.584 0.014 0.000 1.121 58 A CA -0.721 51.386 52.037 0.116 0.000 0.743 58 A CB 1.403 20.433 19.000 0.051 0.000 1.323 58 A HN 0.399 nan 8.150 nan 0.000 0.415 59 F N 1.513 121.211 119.950 -0.421 0.000 2.529 59 F HA 0.650 5.177 4.527 0.001 0.000 0.320 59 F C -2.282 173.367 175.800 -0.251 0.000 1.118 59 F CA -2.183 55.570 58.000 -0.413 0.000 0.915 59 F CB 2.497 40.957 39.000 -0.900 0.000 1.161 59 F HN 0.354 nan 8.300 nan 0.000 0.445 60 P HA 0.079 nan 4.420 nan 0.000 0.272 60 P C -0.675 176.720 177.300 0.158 0.000 1.223 60 P CA -0.337 62.657 63.100 -0.178 0.000 0.784 60 P CB 1.035 32.423 31.700 -0.520 0.000 0.923 61 L N 4.544 125.811 121.223 0.074 0.000 2.559 61 L HA 0.067 4.408 4.340 0.001 0.000 0.274 61 L C 0.552 177.477 176.870 0.092 0.000 1.205 61 L CA 1.125 55.997 54.840 0.054 0.000 0.907 61 L CB -0.869 41.185 42.059 -0.008 0.000 1.153 61 L HN 0.570 nan 8.230 nan 0.000 0.490 62 H N 3.044 121.969 119.070 -0.242 0.000 2.990 62 H HA 0.702 5.259 4.556 0.001 0.000 0.336 62 H C -1.595 173.450 175.328 -0.473 0.000 1.306 62 H CA -1.083 54.741 56.048 -0.373 0.000 1.118 62 H CB 1.038 30.523 29.762 -0.462 0.000 1.856 62 H HN 0.364 nan 8.280 nan 0.000 0.538 63 V N 1.327 120.987 119.914 -0.424 0.000 2.823 63 V HA 0.268 4.389 4.120 0.001 0.000 0.312 63 V C -0.609 175.250 176.094 -0.392 0.000 1.072 63 V CA -0.770 61.323 62.300 -0.345 0.000 0.937 63 V CB 2.019 33.748 31.823 -0.158 0.000 1.013 63 V HN 0.785 nan 8.190 nan 0.000 0.430 64 H N 3.370 122.472 119.070 0.053 0.000 2.581 64 H HA 0.316 4.873 4.556 0.001 0.000 0.308 64 H C 0.605 175.945 175.328 0.019 0.000 1.040 64 H CA -0.494 55.579 56.048 0.043 0.000 1.231 64 H CB 1.752 31.564 29.762 0.084 0.000 1.396 64 H HN 0.625 nan 8.280 nan 0.000 0.467 65 K N 1.900 122.355 120.400 0.092 0.000 2.063 65 K HA -0.138 4.183 4.320 0.001 0.000 0.208 65 K C -0.039 176.603 176.600 0.070 0.000 1.048 65 K CA 1.560 57.880 56.287 0.054 0.000 0.928 65 K CB 0.377 32.896 32.500 0.032 0.000 0.713 65 K HN 0.544 nan 8.250 nan 0.000 0.442 66 D N -0.626 119.828 120.400 0.089 0.000 2.503 66 D HA 0.071 4.712 4.640 0.001 0.000 0.218 66 D C -0.580 175.780 176.300 0.099 0.000 1.183 66 D CA 0.170 54.219 54.000 0.081 0.000 0.827 66 D CB 1.363 42.202 40.800 0.065 0.000 1.034 66 D HN 0.002 nan 8.370 nan 0.000 0.510 67 T N 0.030 114.655 114.554 0.118 0.000 2.809 67 T HA 0.185 4.536 4.350 0.001 0.000 0.284 67 T C -0.594 174.183 174.700 0.128 0.000 0.992 67 T CA -0.505 61.655 62.100 0.099 0.000 0.957 67 T CB 1.940 70.814 68.868 0.010 0.000 0.942 67 T HN 0.047 nan 8.240 nan 0.000 0.439 68 H N 2.080 121.199 119.070 0.082 0.000 2.722 68 H HA 0.394 4.951 4.556 0.001 0.000 0.328 68 H C 0.071 175.433 175.328 0.055 0.000 1.067 68 H CA -0.093 56.029 56.048 0.123 0.000 1.447 68 H CB 0.698 30.613 29.762 0.256 0.000 1.469 68 H HN 0.563 nan 8.280 nan 0.000 0.544 69 E N 3.102 123.425 120.200 0.206 0.000 2.227 69 E HA 0.466 4.817 4.350 0.001 0.000 0.268 69 E C -1.043 175.688 176.600 0.219 0.000 0.907 69 E CA -1.186 55.286 56.400 0.119 0.000 0.786 69 E CB 1.500 31.184 29.700 -0.025 0.000 1.191 69 E HN 0.785 nan 8.360 nan 0.000 0.411 70 G N 3.499 112.421 108.800 0.204 0.000 2.513 70 G HA2 0.582 4.542 3.960 0.001 0.000 0.317 70 G HA3 0.582 4.542 3.960 0.001 0.000 0.317 70 G C -0.924 174.050 174.900 0.124 0.000 1.277 70 G CA -0.521 44.697 45.100 0.198 0.000 0.955 70 G HN 0.477 nan 8.290 nan 0.000 0.484 71 I N 1.705 122.169 120.570 -0.177 0.000 2.433 71 I HA 0.360 4.531 4.170 0.001 0.000 0.292 71 I C -1.039 175.078 176.117 -0.001 0.000 1.001 71 I CA -0.849 60.415 61.300 -0.060 0.000 1.119 71 I CB 2.154 40.090 38.000 -0.107 0.000 1.289 71 I HN 0.225 nan 8.210 nan 0.000 0.438 72 L N 7.978 129.316 121.223 0.190 0.000 2.349 72 L HA 0.519 4.860 4.340 0.001 0.000 0.278 72 L C -0.647 176.312 176.870 0.147 0.000 0.996 72 L CA -0.430 54.568 54.840 0.265 0.000 0.825 72 L CB 1.748 44.077 42.059 0.451 0.000 1.243 72 L HN 0.248 nan 8.230 nan 0.000 0.412 73 V N 6.401 126.382 119.914 0.112 0.000 2.607 73 V HA 0.241 4.361 4.120 0.001 0.000 0.289 73 V C 0.982 177.136 176.094 0.099 0.000 1.053 73 V CA -0.176 62.166 62.300 0.070 0.000 0.996 73 V CB 1.464 33.313 31.823 0.043 0.000 0.995 73 V HN 0.832 nan 8.190 nan 0.000 0.476 74 L N 2.061 123.335 121.223 0.085 0.000 2.433 74 L HA 0.403 4.744 4.340 0.001 0.000 0.200 74 L C -0.072 176.841 176.870 0.071 0.000 1.059 74 L CA 0.547 55.445 54.840 0.096 0.000 0.835 74 L CB 0.260 42.388 42.059 0.115 0.000 1.076 74 L HN 0.629 nan 8.230 nan 0.000 0.481 75 D N -1.317 119.117 120.400 0.056 0.000 2.756 75 D HA 0.578 5.218 4.640 0.001 0.000 0.226 75 D C -0.248 176.074 176.300 0.036 0.000 1.186 75 D CA 0.289 54.318 54.000 0.048 0.000 0.845 75 D CB 2.136 42.968 40.800 0.054 0.000 1.610 75 D HN 0.252 nan 8.370 nan 0.000 0.465 76 G N 0.894 109.714 108.800 0.033 0.000 2.760 76 G HA2 -0.176 3.784 3.960 0.001 0.000 0.246 76 G HA3 -0.176 3.784 3.960 0.001 0.000 0.246 76 G C -0.980 173.929 174.900 0.016 0.000 1.359 76 G CA -0.858 44.255 45.100 0.021 0.000 0.861 76 G HN 0.514 nan 8.290 nan 0.000 0.541 77 K N -0.624 119.779 120.400 0.006 0.000 2.156 77 K HA 0.639 4.960 4.320 0.001 0.000 0.271 77 K C -0.594 176.014 176.600 0.013 0.000 0.995 77 K CA -0.703 55.592 56.287 0.013 0.000 0.890 77 K CB 2.021 34.526 32.500 0.009 0.000 1.073 77 K HN 0.514 nan 8.250 nan 0.000 0.454 78 L N 2.461 123.699 121.223 0.025 0.000 2.372 78 L HA 0.252 4.592 4.340 0.001 0.000 0.274 78 L C -0.928 175.989 176.870 0.079 0.000 0.988 78 L CA -0.184 54.673 54.840 0.029 0.000 0.833 78 L CB 1.559 43.604 42.059 -0.023 0.000 1.236 78 L HN 0.551 nan 8.230 nan 0.000 0.410 79 E N 4.274 124.540 120.200 0.110 0.000 2.259 79 E HA 0.388 4.738 4.350 0.001 0.000 0.281 79 E C -1.220 175.495 176.600 0.191 0.000 1.037 79 E CA -0.263 56.218 56.400 0.135 0.000 0.854 79 E CB 1.447 31.217 29.700 0.117 0.000 1.051 79 E HN 0.434 nan 8.360 nan 0.000 0.409 80 L N 2.973 124.319 121.223 0.204 0.000 2.381 80 L HA 0.364 4.705 4.340 0.001 0.000 0.274 80 L C -0.814 176.204 176.870 0.247 0.000 0.988 80 L CA -0.174 54.808 54.840 0.237 0.000 0.824 80 L CB 2.187 44.361 42.059 0.191 0.000 1.263 80 L HN 0.331 nan 8.230 nan 0.000 0.410 81 T N 5.934 120.614 114.554 0.210 0.000 2.767 81 T HA 0.611 4.961 4.350 0.001 0.000 0.288 81 T C -0.998 173.815 174.700 0.190 0.000 0.963 81 T CA -0.057 62.147 62.100 0.173 0.000 1.019 81 T CB 0.870 69.804 68.868 0.109 0.000 0.923 81 T HN 0.471 nan 8.240 nan 0.000 0.468 82 L N 4.275 125.627 121.223 0.215 0.000 2.457 82 L HA 0.438 4.779 4.340 0.001 0.000 0.266 82 L C -0.287 176.672 176.870 0.149 0.000 0.979 82 L CA -0.024 54.921 54.840 0.175 0.000 0.857 82 L CB 1.183 43.343 42.059 0.169 0.000 1.213 82 L HN 0.641 nan 8.230 nan 0.000 0.418 83 D N 4.154 124.606 120.400 0.086 0.000 2.723 83 D HA -0.161 4.480 4.640 0.001 0.000 0.236 83 D C 1.133 177.467 176.300 0.056 0.000 1.138 83 D CA 1.965 56.001 54.000 0.059 0.000 0.676 83 D CB -0.909 39.926 40.800 0.059 0.000 1.069 83 D HN 1.303 nan 8.370 nan 0.000 0.430 84 G N -1.073 107.756 108.800 0.048 0.000 2.199 84 G HA2 -0.298 3.663 3.960 0.001 0.000 0.254 84 G HA3 -0.298 3.663 3.960 0.001 0.000 0.254 84 G C 0.016 174.921 174.900 0.009 0.000 0.982 84 G CA 0.491 45.606 45.100 0.025 0.000 0.632 84 G HN 0.465 nan 8.290 nan 0.000 0.529 85 E N 0.394 120.609 120.200 0.025 0.000 2.191 85 E HA 0.522 4.872 4.350 0.001 0.000 0.274 85 E C 0.280 176.790 176.600 -0.151 0.000 0.948 85 E CA -0.647 55.692 56.400 -0.102 0.000 0.802 85 E CB 1.133 30.752 29.700 -0.135 0.000 1.137 85 E HN 0.424 nan 8.360 nan 0.000 0.397 86 R N 2.459 122.804 120.500 -0.258 0.000 2.294 86 R HA 0.392 4.733 4.340 0.001 0.000 0.319 86 R C -0.710 175.395 176.300 -0.325 0.000 0.984 86 R CA -0.474 55.533 56.100 -0.155 0.000 0.861 86 R CB 0.785 31.045 30.300 -0.066 0.000 1.104 86 R HN 0.417 nan 8.270 nan 0.000 0.451 87 Y N 1.628 121.955 120.300 0.045 0.000 2.509 87 Y HA 0.388 4.939 4.550 0.001 0.000 0.341 87 Y C -0.252 175.675 175.900 0.044 0.000 1.038 87 Y CA -1.199 56.927 58.100 0.043 0.000 1.089 87 Y CB 1.458 39.945 38.460 0.044 0.000 1.241 87 Y HN 0.330 nan 8.280 nan 0.000 0.468 88 L N 3.480 124.819 121.223 0.193 0.000 2.276 88 L HA 0.563 4.904 4.340 0.001 0.000 0.286 88 L C -1.673 175.272 176.870 0.124 0.000 1.024 88 L CA -0.463 54.453 54.840 0.127 0.000 0.826 88 L CB 0.303 42.410 42.059 0.080 0.000 1.211 88 L HN 0.493 nan 8.230 nan 0.000 0.422 89 L N 6.174 127.457 121.223 0.100 0.000 2.331 89 L HA 0.650 4.991 4.340 0.001 0.000 0.275 89 L C 0.180 177.083 176.870 0.055 0.000 1.022 89 L CA -0.137 54.748 54.840 0.074 0.000 0.812 89 L CB 1.666 43.755 42.059 0.050 0.000 1.257 89 L HN 0.667 nan 8.230 nan 0.000 0.435 90 I N -2.479 118.124 120.570 0.056 0.000 3.516 90 I HA 0.624 4.794 4.170 0.001 0.000 0.297 90 I C 0.034 176.186 176.117 0.058 0.000 1.139 90 I CA -0.965 60.364 61.300 0.049 0.000 1.020 90 I CB 1.872 39.898 38.000 0.044 0.000 1.341 90 I HN 0.446 nan 8.210 nan 0.000 0.490 91 S N 0.499 116.233 115.700 0.058 0.000 2.537 91 S HA 0.423 4.894 4.470 0.001 0.000 0.286 91 S C 0.939 175.591 174.600 0.087 0.000 1.299 91 S CA 0.899 59.142 58.200 0.072 0.000 1.067 91 S CB -0.290 62.948 63.200 0.065 0.000 0.864 91 S HN 1.674 nan 8.310 nan 0.000 0.494 92 G N 4.200 113.068 108.800 0.112 0.000 2.258 92 G HA2 -0.197 3.764 3.960 0.001 0.000 0.233 92 G HA3 -0.197 3.764 3.960 0.001 0.000 0.233 92 G C -0.263 174.727 174.900 0.151 0.000 1.006 92 G CA 0.113 45.292 45.100 0.133 0.000 0.620 92 G HN 0.719 nan 8.290 nan 0.000 0.511 93 D N 0.089 120.566 120.400 0.129 0.000 2.424 93 D HA 0.471 5.112 4.640 0.001 0.000 0.244 93 D C -0.139 176.268 176.300 0.179 0.000 1.134 93 D CA 0.324 54.405 54.000 0.134 0.000 0.881 93 D CB 0.808 41.658 40.800 0.084 0.000 1.191 93 D HN 0.370 nan 8.370 nan 0.000 0.445 94 Y N 0.525 120.868 120.300 0.071 0.000 2.393 94 Y HA 0.512 5.063 4.550 0.001 0.000 0.341 94 Y C -1.115 174.777 175.900 -0.012 0.000 0.988 94 Y CA -1.052 57.086 58.100 0.063 0.000 1.078 94 Y CB 1.400 39.920 38.460 0.100 0.000 1.203 94 Y HN 0.389 nan 8.280 nan 0.000 0.453 95 A N 5.141 127.481 122.820 -0.801 0.000 2.303 95 A HA 0.443 4.764 4.320 0.001 0.000 0.320 95 A C -1.247 175.683 177.584 -1.090 0.000 1.192 95 A CA -0.846 50.745 52.037 -0.743 0.000 0.821 95 A CB 0.483 19.213 19.000 -0.450 0.000 1.188 95 A HN 0.805 nan 8.150 nan 0.000 0.492 96 N N 1.674 119.825 118.700 -0.915 0.000 2.434 96 N HA 0.532 5.273 4.740 0.001 0.000 0.272 96 N C -0.877 174.391 175.510 -0.403 0.000 1.040 96 N CA -0.121 52.570 53.050 -0.599 0.000 0.956 96 N CB 0.400 38.328 38.487 -0.932 0.000 1.108 96 N HN 0.503 nan 8.380 nan 0.000 0.481 97 I N 4.682 125.083 120.570 -0.281 0.000 2.668 97 I HA 0.304 4.475 4.170 0.001 0.000 0.276 97 I C -2.327 173.488 176.117 -0.503 0.000 1.139 97 I CA -1.939 59.140 61.300 -0.368 0.000 1.133 97 I CB 1.342 39.058 38.000 -0.474 0.000 1.327 97 I HN 0.288 nan 8.210 nan 0.000 0.520 98 P HA 0.085 nan 4.420 nan 0.000 0.272 98 P C 0.122 177.249 177.300 -0.288 0.000 1.223 98 P CA -0.173 62.490 63.100 -0.728 0.000 0.784 98 P CB 0.682 32.175 31.700 -0.344 0.000 0.923 99 A N 2.137 124.867 122.820 -0.149 0.000 2.565 99 A HA 0.381 4.701 4.320 0.001 0.000 0.237 99 A C 1.536 179.114 177.584 -0.010 0.000 1.053 99 A CA 0.999 53.036 52.037 0.000 0.000 0.755 99 A CB -1.552 17.483 19.000 0.059 0.000 0.980 99 A HN 0.886 nan 8.150 nan 0.000 0.506 100 G N 1.698 110.504 108.800 0.010 0.000 2.213 100 G HA2 -0.188 3.773 3.960 0.001 0.000 0.236 100 G HA3 -0.188 3.773 3.960 0.001 0.000 0.236 100 G C 0.366 175.257 174.900 -0.015 0.000 0.991 100 G CA 0.367 45.464 45.100 -0.004 0.000 0.629 100 G HN 1.309 nan 8.290 nan 0.000 0.517 101 T N 3.486 118.027 114.554 -0.021 0.000 2.780 101 T HA 0.536 4.887 4.350 0.001 0.000 0.294 101 T C -2.472 172.254 174.700 0.043 0.000 0.949 101 T CA -0.834 61.257 62.100 -0.014 0.000 1.074 101 T CB 2.045 70.873 68.868 -0.068 0.000 0.910 101 T HN 0.110 nan 8.240 nan 0.000 0.501 102 P HA 0.215 nan 4.420 nan 0.000 0.276 102 P C -0.520 176.806 177.300 0.044 0.000 1.235 102 P CA -0.203 62.881 63.100 -0.026 0.000 0.772 102 P CB 0.368 32.045 31.700 -0.037 0.000 0.871 103 H N -0.022 118.894 119.070 -0.255 0.000 3.016 103 H HA 0.772 5.328 4.556 0.001 0.000 0.362 103 H C -1.217 174.038 175.328 -0.121 0.000 1.233 103 H CA -1.073 54.873 56.048 -0.170 0.000 1.124 103 H CB 1.381 31.048 29.762 -0.158 0.000 1.850 103 H HN 0.395 nan 8.280 nan 0.000 0.549 104 S N 0.716 116.471 115.700 0.092 0.000 2.607 104 S HA 0.637 5.108 4.470 0.001 0.000 0.273 104 S C -1.507 173.261 174.600 0.279 0.000 1.148 104 S CA -0.850 57.442 58.200 0.152 0.000 0.833 104 S CB 2.180 65.439 63.200 0.098 0.000 1.130 104 S HN 0.910 nan 8.310 nan 0.000 0.470 105 Y N -0.600 119.853 120.300 0.254 0.000 2.581 105 Y HA 0.891 5.441 4.550 0.001 0.000 0.345 105 Y C -0.583 175.423 175.900 0.178 0.000 1.036 105 Y CA -1.132 57.088 58.100 0.199 0.000 1.042 105 Y CB 1.214 39.791 38.460 0.194 0.000 1.289 105 Y HN 1.117 nan 8.280 nan 0.000 0.471 109 S N -0.334 115.306 115.700 -0.099 0.000 2.600 109 S HA 0.484 4.955 4.470 0.001 0.000 0.300 109 S C 0.612 175.151 174.600 -0.102 0.000 1.087 109 S CA -0.600 57.517 58.200 -0.138 0.000 0.965 109 S CB 1.186 64.363 63.200 -0.038 0.000 1.089 109 S HN 0.168 nan 8.310 nan 0.000 0.496 110 H N 0.940 120.037 119.070 0.044 0.000 2.462 110 H HA 0.095 4.653 4.556 0.003 0.000 0.292 110 H C 0.869 176.294 175.328 0.162 0.000 1.049 110 H CA 0.946 57.036 56.048 0.069 0.000 1.334 110 H CB 0.299 30.090 29.762 0.049 0.000 1.404 110 H HN 0.319 nan 8.280 nan 0.000 0.544 111 R N 1.255 121.892 120.500 0.229 0.000 2.407 111 R HA 0.236 4.577 4.340 0.001 0.000 0.298 111 R C -1.174 175.197 176.300 0.117 0.000 1.166 111 R CA -0.175 56.055 56.100 0.218 0.000 1.006 111 R CB 0.718 31.106 30.300 0.148 0.000 1.145 111 R HN -0.113 nan 8.270 nan 0.000 0.538 112 T N 3.873 118.476 114.554 0.082 0.000 2.824 112 T HA 0.557 4.907 4.350 0.001 0.000 0.280 112 T C -0.523 174.191 174.700 0.025 0.000 0.995 112 T CA -0.602 61.514 62.100 0.028 0.000 1.009 112 T CB 1.319 70.179 68.868 -0.013 0.000 0.955 112 T HN 0.481 nan 8.240 nan 0.000 0.452 113 R N 1.729 122.239 120.500 0.015 0.000 2.626 113 R HA 0.764 5.105 4.340 0.001 0.000 0.274 113 R C -1.321 174.980 176.300 0.002 0.000 1.031 113 R CA -0.874 55.239 56.100 0.021 0.000 0.898 113 R CB 1.787 32.124 30.300 0.062 0.000 1.222 113 R HN 0.635 nan 8.270 nan 0.000 0.455 114 L N -1.885 119.326 121.223 -0.020 0.000 2.568 114 L HA 0.833 5.174 4.340 0.001 0.000 0.257 114 L C -1.449 175.396 176.870 -0.041 0.000 1.024 114 L CA -1.106 53.717 54.840 -0.028 0.000 0.854 114 L CB 2.030 44.026 42.059 -0.105 0.000 1.460 114 L HN 0.269 nan 8.230 nan 0.000 0.409 115 V N 0.608 120.492 119.914 -0.051 0.000 2.604 115 V HA 0.628 4.749 4.120 0.001 0.000 0.305 115 V C -0.262 175.669 176.094 -0.272 0.000 1.043 115 V CA -0.341 61.836 62.300 -0.204 0.000 0.888 115 V CB 1.743 33.401 31.823 -0.275 0.000 0.995 115 V HN 0.814 nan 8.190 nan 0.000 0.429 116 S N 3.858 119.363 115.700 -0.325 0.000 2.438 116 S HA 0.640 5.110 4.470 0.001 0.000 0.316 116 S C -1.166 173.235 174.600 -0.332 0.000 1.084 116 S CA -0.391 57.687 58.200 -0.203 0.000 1.107 116 S CB 0.127 63.301 63.200 -0.045 0.000 0.981 116 S HN 0.476 nan 8.310 nan 0.000 0.466 117 Y N 3.356 123.643 120.300 -0.022 0.000 2.326 117 Y HA 0.460 5.011 4.550 0.002 0.000 0.337 117 Y C 1.301 177.124 175.900 -0.128 0.000 1.023 117 Y CA -0.393 57.660 58.100 -0.078 0.000 1.143 117 Y CB 1.388 39.764 38.460 -0.140 0.000 1.183 117 Y HN 0.698 nan 8.280 nan 0.000 0.485 121 G N 0.618 109.431 108.800 0.021 0.000 4.552 121 G HA2 0.139 4.100 3.960 0.001 0.000 0.281 121 G HA3 0.139 4.100 3.960 0.001 0.000 0.281 121 G C -0.593 174.307 174.900 0.001 0.000 1.037 121 G CA 0.033 45.132 45.100 -0.001 0.000 0.806 121 G HN 0.244 nan 8.290 nan 0.000 0.495 122 N N 0.328 119.033 118.700 0.008 0.000 2.416 122 N HA 0.276 5.017 4.740 0.001 0.000 0.267 122 N C 0.891 176.410 175.510 0.015 0.000 1.294 122 N CA -0.070 52.988 53.050 0.014 0.000 0.891 122 N CB 0.978 39.475 38.487 0.018 0.000 1.238 122 N HN 0.043 nan 8.380 nan 0.000 0.508 123 V N -1.177 118.739 119.914 0.004 0.000 3.141 123 V HA 0.313 4.434 4.120 0.001 0.000 0.225 123 V C 1.861 177.944 176.094 -0.018 0.000 1.352 123 V CA 0.812 63.095 62.300 -0.029 0.000 1.316 123 V CB -0.166 31.585 31.823 -0.121 0.000 1.126 123 V HN 0.210 nan 8.190 nan 0.000 0.493 124 A N -0.098 122.755 122.820 0.055 0.000 2.121 124 A HA -0.251 4.070 4.320 0.001 0.000 0.218 124 A C 1.875 179.532 177.584 0.122 0.000 1.154 124 A CA 2.071 54.207 52.037 0.165 0.000 0.679 124 A CB -0.797 18.295 19.000 0.153 0.000 0.795 124 A HN 0.746 nan 8.150 nan 0.000 0.458 125 H N 0.960 120.010 119.070 -0.034 0.000 2.390 125 H HA -0.159 4.398 4.556 0.002 0.000 0.298 125 H C 1.736 176.969 175.328 -0.158 0.000 1.106 125 H CA 1.931 57.933 56.048 -0.077 0.000 1.297 125 H CB -0.381 29.343 29.762 -0.062 0.000 1.375 125 H HN 0.482 nan 8.280 nan 0.000 0.509 126 L N -1.540 119.507 121.223 -0.294 0.000 2.127 126 L HA -0.148 4.193 4.340 0.001 0.000 0.211 126 L C 1.752 178.298 176.870 -0.540 0.000 1.089 126 L CA 1.594 56.178 54.840 -0.427 0.000 0.757 126 L CB -1.504 40.342 42.059 -0.355 0.000 0.899 126 L HN 0.104 nan 8.230 nan 0.000 0.434 127 Y N 1.162 121.251 120.300 -0.352 0.000 2.274 127 Y HA -0.137 4.413 4.550 0.001 0.000 0.290 127 Y C 2.951 178.408 175.900 -0.738 0.000 1.145 127 Y CA 1.311 59.144 58.100 -0.444 0.000 1.203 127 Y CB -0.833 37.482 38.460 -0.241 0.000 0.984 127 Y HN 0.519 nan 8.280 nan 0.000 0.533 128 S N -1.654 113.543 115.700 -0.839 0.000 2.562 128 S HA -0.018 4.453 4.470 0.001 0.000 0.221 128 S C 1.647 175.933 174.600 -0.524 0.000 0.975 128 S CA 0.737 58.318 58.200 -1.031 0.000 0.918 128 S CB -0.603 62.147 63.200 -0.750 0.000 0.772 128 S HN 0.163 nan 8.310 nan 0.000 0.531 129 V N 2.171 121.793 119.914 -0.487 0.000 2.672 129 V HA 0.175 4.296 4.120 0.001 0.000 0.242 129 V C 2.235 178.157 176.094 -0.287 0.000 1.059 129 V CA 1.089 63.180 62.300 -0.348 0.000 1.081 129 V CB -0.307 31.305 31.823 -0.351 0.000 0.752 129 V HN 0.714 nan 8.190 nan 0.000 0.472 130 I N -1.114 119.256 120.570 -0.333 0.000 3.251 130 I HA 0.394 4.565 4.170 0.001 0.000 0.277 130 I C 0.987 177.000 176.117 -0.173 0.000 1.268 130 I CA 0.770 61.860 61.300 -0.350 0.000 1.449 130 I CB -0.382 37.314 38.000 -0.506 0.000 1.083 130 I HN 0.200 nan 8.210 nan 0.000 0.464 131 G N 0.730 109.473 108.800 -0.096 0.000 2.816 131 G HA2 0.500 4.461 3.960 0.001 0.000 0.288 131 G HA3 0.500 4.461 3.960 0.001 0.000 0.288 131 G C -1.337 173.631 174.900 0.115 0.000 1.334 131 G CA -0.812 44.350 45.100 0.103 0.000 0.978 131 G HN 0.112 nan 8.290 nan 0.000 0.493 132 N N -0.073 118.753 118.700 0.209 0.000 2.335 132 N HA 0.463 5.204 4.740 0.001 0.000 0.304 132 N C -2.896 172.827 175.510 0.355 0.000 1.135 132 N CA -1.188 52.007 53.050 0.243 0.000 0.817 132 N CB 2.205 40.779 38.487 0.144 0.000 1.294 132 N HN 0.093 nan 8.380 nan 0.000 0.497 133 P HA 0.031 nan 4.420 nan 0.000 0.266 133 P C -1.104 176.308 177.300 0.186 0.000 1.195 133 P CA 0.546 63.723 63.100 0.129 0.000 0.768 133 P CB 0.184 31.928 31.700 0.074 0.000 0.838 134 Y N 2.637 122.905 120.300 -0.052 0.000 2.421 134 Y HA 0.249 4.800 4.550 0.001 0.000 0.339 134 Y C 0.154 176.016 175.900 -0.063 0.000 0.996 134 Y CA -1.192 56.907 58.100 -0.003 0.000 1.046 134 Y CB 1.489 39.983 38.460 0.055 0.000 1.226 134 Y HN 0.365 nan 8.280 nan 0.000 0.445 135 D N 2.264 122.385 120.400 -0.465 0.000 2.427 135 D HA 0.097 4.737 4.640 0.001 0.000 0.224 135 D C -0.291 175.496 176.300 -0.855 0.000 1.157 135 D CA 0.237 53.919 54.000 -0.530 0.000 0.828 135 D CB -0.214 40.334 40.800 -0.420 0.000 0.974 135 D HN 0.438 nan 8.370 nan 0.000 0.498 136 H N -0.453 118.159 119.070 -0.764 0.000 2.679 136 H HA 0.558 5.115 4.556 0.002 0.000 0.367 136 H C 0.342 175.570 175.328 -0.166 0.000 1.162 136 H CA -0.551 55.217 56.048 -0.466 0.000 1.181 136 H CB 2.437 31.885 29.762 -0.523 0.000 1.693 136 H HN 0.027 nan 8.280 nan 0.000 0.538 137 A N 1.594 124.459 122.820 0.074 0.000 1.943 137 A HA 0.021 4.342 4.320 0.001 0.000 0.213 137 A C 0.699 178.366 177.584 0.138 0.000 1.181 137 A CA 0.632 52.722 52.037 0.088 0.000 0.653 137 A CB 0.282 19.314 19.000 0.054 0.000 0.833 137 A HN 0.541 nan 8.150 nan 0.000 0.451 138 E N 0.276 120.556 120.200 0.134 0.000 2.232 138 E HA 0.372 4.722 4.350 0.001 0.000 0.265 138 E C -0.817 175.883 176.600 0.166 0.000 1.001 138 E CA -0.624 55.835 56.400 0.098 0.000 0.870 138 E CB 0.830 30.518 29.700 -0.019 0.000 1.175 138 E HN 0.643 nan 8.360 nan 0.000 0.407 139 H N -0.460 118.666 119.070 0.094 0.000 2.732 139 H HA 0.283 4.840 4.556 0.001 0.000 0.351 139 H C -2.283 173.064 175.328 0.032 0.000 1.090 139 H CA -1.459 54.620 56.048 0.051 0.000 1.431 139 H CB -0.212 29.537 29.762 -0.022 0.000 1.447 139 H HN 0.081 nan 8.280 nan 0.000 0.582 140 P HA 0.092 nan 4.420 nan 0.000 0.274 140 P C -2.143 175.206 177.300 0.082 0.000 1.246 140 P CA -1.793 61.351 63.100 0.073 0.000 0.795 140 P CB 0.704 32.461 31.700 0.095 0.000 1.006 141 P HA -0.036 nan 4.420 nan 0.000 0.219 141 P C -0.323 176.599 177.300 -0.630 0.000 1.150 141 P CA 1.603 64.502 63.100 -0.335 0.000 0.814 141 P CB -0.061 31.395 31.700 -0.407 0.000 0.787 142 Y N -1.306 119.026 120.300 0.053 0.000 2.477 142 Y HA 0.612 5.162 4.550 -0.000 0.000 0.347 142 Y C 0.297 176.199 175.900 0.004 0.000 0.981 142 Y CA -1.902 56.213 58.100 0.025 0.000 1.033 142 Y CB 1.057 39.525 38.460 0.014 0.000 1.245 142 Y HN -0.185 nan 8.280 nan 0.000 0.455 143 A N 1.023 123.923 122.820 0.133 0.000 2.425 143 A HA 0.387 4.707 4.320 0.001 0.000 0.249 143 A C 0.675 178.294 177.584 0.060 0.000 1.084 143 A CA 0.037 52.101 52.037 0.044 0.000 0.781 143 A CB 0.235 19.242 19.000 0.012 0.000 1.019 143 A HN 0.876 nan 8.150 nan 0.000 0.490 144 S N 0.240 115.956 115.700 0.026 0.000 2.425 144 S HA 0.067 4.538 4.470 0.001 0.000 0.225 144 S C 0.612 175.217 174.600 0.009 0.000 1.024 144 S CA 1.037 59.252 58.200 0.026 0.000 0.951 144 S CB 0.045 63.262 63.200 0.028 0.000 0.796 144 S HN 0.829 nan 8.310 nan 0.000 0.498 145 E N 1.027 121.224 120.200 -0.005 0.000 2.343 145 E HA 0.146 4.497 4.350 0.001 0.000 0.288 145 E C -1.570 175.014 176.600 -0.026 0.000 0.907 145 E CA -0.432 55.959 56.400 -0.014 0.000 0.792 145 E CB 0.986 30.677 29.700 -0.015 0.000 1.275 145 E HN -0.050 nan 8.360 nan 0.000 0.402 146 E N 1.496 121.681 120.200 -0.024 0.000 2.404 146 E HA 0.106 4.457 4.350 0.001 0.000 0.261 146 E C -0.157 176.404 176.600 -0.064 0.000 1.074 146 E CA -0.202 56.180 56.400 -0.029 0.000 0.917 146 E CB 1.152 30.845 29.700 -0.013 0.000 0.965 146 E HN 0.307 nan 8.360 nan 0.000 0.433 147 V N 2.874 122.729 119.914 -0.099 0.000 2.485 147 V HA -0.038 4.082 4.120 0.001 0.000 0.287 147 V C 0.983 176.918 176.094 -0.266 0.000 1.022 147 V CA -0.001 62.133 62.300 -0.277 0.000 1.067 147 V CB 0.252 31.726 31.823 -0.581 0.000 0.967 147 V HN 0.705 nan 8.190 nan 0.000 0.479 148 S N 4.754 120.312 115.700 -0.237 0.000 2.589 148 S HA 0.137 4.608 4.470 0.001 0.000 0.265 148 S C 1.052 175.581 174.600 -0.119 0.000 1.342 148 S CA -0.433 57.683 58.200 -0.140 0.000 1.005 148 S CB 0.520 63.653 63.200 -0.110 0.000 0.909 148 S HN 0.679 nan 8.310 nan 0.000 0.555 149 N N 1.407 120.093 118.700 -0.024 0.000 2.244 149 N HA -0.075 4.666 4.740 0.001 0.000 0.183 149 N C 1.467 176.967 175.510 -0.017 0.000 1.016 149 N CA 1.322 54.384 53.050 0.020 0.000 0.866 149 N CB -0.629 37.854 38.487 -0.007 0.000 0.980 149 N HN 0.718 nan 8.380 nan 0.000 0.430 150 E N 0.816 120.988 120.200 -0.046 0.000 2.085 150 E HA -0.093 4.258 4.350 0.001 0.000 0.194 150 E C 2.056 178.613 176.600 -0.072 0.000 0.994 150 E CA 1.027 57.399 56.400 -0.047 0.000 0.801 150 E CB -0.047 29.625 29.700 -0.046 0.000 0.743 150 E HN 0.321 nan 8.360 nan 0.000 0.453 151 R N -0.757 119.656 120.500 -0.145 0.000 2.062 151 R HA -0.018 4.323 4.340 0.001 0.000 0.229 151 R C 2.065 178.241 176.300 -0.208 0.000 1.128 151 R CA 0.981 56.954 56.100 -0.213 0.000 0.960 151 R CB -0.318 29.790 30.300 -0.320 0.000 0.855 151 R HN 0.137 nan 8.270 nan 0.000 0.432 152 F N 0.987 120.821 119.950 -0.195 0.000 2.091 152 F HA -0.219 4.309 4.527 0.001 0.000 0.299 152 F C 2.550 178.309 175.800 -0.067 0.000 1.103 152 F CA 1.429 59.267 58.000 -0.269 0.000 1.228 152 F CB -0.858 37.759 39.000 -0.639 0.000 0.984 152 F HN 0.081 nan 8.300 nan 0.000 0.477 153 A N -0.382 122.503 122.820 0.109 0.000 1.902 153 A HA -0.249 4.072 4.320 0.001 0.000 0.217 153 A C 2.102 179.739 177.584 0.089 0.000 1.181 153 A CA 1.900 54.001 52.037 0.106 0.000 0.623 153 A CB -0.821 18.207 19.000 0.047 0.000 0.818 153 A HN 0.345 nan 8.150 nan 0.000 0.443 154 E N 0.457 120.677 120.200 0.034 0.000 2.153 154 E HA -0.065 4.286 4.350 0.001 0.000 0.194 154 E C 1.896 178.509 176.600 0.021 0.000 0.988 154 E CA 1.575 57.981 56.400 0.010 0.000 0.811 154 E CB -0.472 29.208 29.700 -0.033 0.000 0.746 154 E HN 0.470 nan 8.360 nan 0.000 0.466 155 A N 0.775 123.620 122.820 0.042 0.000 1.898 155 A HA 0.016 4.336 4.320 0.001 0.000 0.216 155 A C 2.439 180.069 177.584 0.077 0.000 1.181 155 A CA 1.889 53.951 52.037 0.042 0.000 0.620 155 A CB -0.985 18.072 19.000 0.095 0.000 0.819 155 A HN 0.394 nan 8.150 nan 0.000 0.442 156 A N -0.526 122.387 122.820 0.156 0.000 2.067 156 A HA 0.279 4.600 4.320 0.001 0.000 0.219 156 A C 2.252 179.866 177.584 0.050 0.000 1.158 156 A CA 1.644 53.727 52.037 0.075 0.000 0.661 156 A CB -0.620 18.460 19.000 0.133 0.000 0.801 156 A HN 0.980 nan 8.150 nan 0.000 0.452 157 A N -0.539 122.316 122.820 0.059 0.000 2.123 157 A HA 0.253 4.574 4.320 0.001 0.000 0.214 157 A C 1.727 179.337 177.584 0.043 0.000 1.152 157 A CA 1.485 53.548 52.037 0.043 0.000 0.728 157 A CB -0.331 18.692 19.000 0.039 0.000 0.814 157 A HN 1.175 nan 8.150 nan 0.000 0.464 158 V N -5.973 113.974 119.914 0.056 0.000 3.398 158 V HA 0.748 4.869 4.120 0.001 0.000 0.298 158 V C 0.264 176.416 176.094 0.097 0.000 1.496 158 V CA 0.297 62.648 62.300 0.084 0.000 1.044 158 V CB -0.507 31.404 31.823 0.147 0.000 0.880 158 V HN 0.774 nan 8.190 nan 0.000 0.443 159 A N 0.025 122.881 122.820 0.061 0.000 2.594 159 A HA 0.684 5.004 4.320 0.001 0.000 0.291 159 A C -1.220 176.382 177.584 0.030 0.000 1.105 159 A CA -0.089 51.978 52.037 0.050 0.000 0.694 159 A CB 1.512 20.537 19.000 0.041 0.000 1.291 159 A HN 0.127 nan 8.150 nan 0.000 0.410 160 D N 1.012 121.440 120.400 0.047 0.000 2.597 160 D HA 0.322 4.962 4.640 0.001 0.000 0.228 160 D C -0.567 175.817 176.300 0.140 0.000 1.120 160 D CA 0.781 54.825 54.000 0.074 0.000 1.083 160 D CB -0.585 40.267 40.800 0.086 0.000 1.116 160 D HN 0.466 nan 8.370 nan 0.000 0.487 161 I N 1.775 122.339 120.570 -0.011 0.000 2.607 161 I HA 0.349 4.519 4.170 0.001 0.000 0.290 161 I C -1.594 174.301 176.117 -0.370 0.000 1.129 161 I CA -0.803 60.380 61.300 -0.195 0.000 1.042 161 I CB 1.888 39.704 38.000 -0.307 0.000 1.242 161 I HN -0.180 nan 8.210 nan 0.000 0.421 162 V N 7.844 127.514 119.914 -0.406 0.000 2.444 162 V HA 0.436 4.556 4.120 0.001 0.000 0.294 162 V C -0.575 175.278 176.094 -0.402 0.000 1.022 162 V CA -0.428 61.675 62.300 -0.328 0.000 0.850 162 V CB 1.428 33.157 31.823 -0.156 0.000 0.992 162 V HN 0.457 nan 8.190 nan 0.000 0.426 163 F N 5.198 125.108 119.950 -0.066 0.000 2.396 163 F HA 0.590 5.118 4.527 0.002 0.000 0.343 163 F C 0.397 176.140 175.800 -0.095 0.000 1.104 163 F CA -0.369 57.568 58.000 -0.105 0.000 1.161 163 F CB 0.805 39.695 39.000 -0.183 0.000 1.146 163 F HN 0.204 nan 8.300 nan 0.000 0.522 164 L N 1.122 122.394 121.223 0.082 0.000 2.303 164 L HA 0.509 4.849 4.340 0.001 0.000 0.266 164 L C -0.842 176.028 176.870 0.000 0.000 1.011 164 L CA -1.228 53.622 54.840 0.017 0.000 0.818 164 L CB 1.561 43.610 42.059 -0.017 0.000 1.326 164 L HN 0.353 nan 8.230 nan 0.000 0.435 165 D N 0.773 121.162 120.400 -0.017 0.000 2.249 165 D HA 0.165 4.805 4.640 0.001 0.000 0.246 165 D C -0.536 175.746 176.300 -0.029 0.000 1.114 165 D CA -0.077 53.903 54.000 -0.034 0.000 0.854 165 D CB 1.098 41.880 40.800 -0.031 0.000 1.132 165 D HN 0.486 nan 8.370 nan 0.000 0.461 166 E N 2.075 122.254 120.200 -0.035 0.000 2.266 166 E HA 0.585 4.936 4.350 0.001 0.000 0.277 166 E C -0.967 175.620 176.600 -0.021 0.000 1.018 166 E CA -0.962 55.424 56.400 -0.024 0.000 0.840 166 E CB 1.100 30.786 29.700 -0.023 0.000 1.082 166 E HN 0.496 nan 8.360 nan 0.000 0.395 167 A N 2.757 125.569 122.820 -0.014 0.000 2.302 167 A HA 0.553 4.874 4.320 0.001 0.000 0.285 167 A C -0.093 177.485 177.584 -0.009 0.000 1.105 167 A CA -0.116 51.913 52.037 -0.012 0.000 0.816 167 A CB 0.533 19.527 19.000 -0.010 0.000 1.067 167 A HN 0.771 nan 8.150 nan 0.000 0.489 168 K N 2.346 122.740 120.400 -0.009 0.000 2.511 168 K HA 0.383 4.704 4.320 0.001 0.000 0.280 168 K C -2.165 174.432 176.600 -0.004 0.000 1.008 168 K CA -0.754 55.529 56.287 -0.007 0.000 1.050 168 K CB -1.341 31.155 32.500 -0.007 0.000 0.889 168 K HN 0.672 nan 8.250 nan 0.000 0.484 169 P HA 0.026 nan 4.420 nan 0.000 0.257 169 P C 0.582 177.878 177.300 -0.007 0.000 1.162 169 P CA 0.695 63.794 63.100 -0.001 0.000 0.762 169 P CB 0.781 32.483 31.700 0.003 0.000 0.753 170 A N 3.240 126.054 122.820 -0.011 0.000 1.865 170 A HA 0.184 4.505 4.320 0.001 0.000 0.216 170 A C 1.405 178.978 177.584 -0.018 0.000 1.315 170 A CA 1.414 53.442 52.037 -0.014 0.000 0.605 170 A CB -1.022 17.968 19.000 -0.016 0.000 0.984 170 A HN 0.711 nan 8.150 nan 0.000 0.470 171 C N 0.682 119.965 119.300 -0.028 0.000 2.480 171 C HA 0.650 5.110 4.460 0.001 0.000 0.358 171 C C 1.375 176.348 174.990 -0.029 0.000 1.309 171 C CA 0.055 59.053 59.018 -0.032 0.000 2.465 171 C CB -0.221 27.490 27.740 -0.049 0.000 2.379 171 C HN 0.800 nan 8.230 nan 0.000 0.642 172 S N 1.424 117.108 115.700 -0.026 0.000 2.617 172 S HA 0.637 5.108 4.470 0.001 0.000 0.269 172 S C 0.091 174.673 174.600 -0.031 0.000 1.292 172 S CA 0.318 58.507 58.200 -0.019 0.000 1.010 172 S CB 0.879 64.073 63.200 -0.010 0.000 0.944 172 S HN 2.332 nan 8.310 nan 0.000 0.536 173 A N 1.998 124.809 122.820 -0.016 0.000 2.491 173 A HA 0.443 4.764 4.320 0.001 0.000 0.261 173 A C 0.385 177.962 177.584 -0.012 0.000 1.101 173 A CA -0.609 51.419 52.037 -0.016 0.000 0.772 173 A CB -0.549 18.465 19.000 0.024 0.000 1.043 173 A HN 0.877 nan 8.150 nan 0.000 0.501 174 K N 3.101 123.475 120.400 -0.044 0.000 2.156 174 K HA 0.657 4.978 4.320 0.001 0.000 0.271 174 K C -0.793 175.852 176.600 0.075 0.000 0.995 174 K CA -0.541 55.741 56.287 -0.008 0.000 0.890 174 K CB 0.965 33.436 32.500 -0.048 0.000 1.073 174 K HN 0.449 nan 8.250 nan 0.000 0.454 175 L N 1.989 123.260 121.223 0.081 0.000 2.482 175 L HA 0.184 4.525 4.340 0.001 0.000 0.273 175 L C 0.522 177.488 176.870 0.160 0.000 1.228 175 L CA -0.447 54.459 54.840 0.111 0.000 0.827 175 L CB 0.478 42.580 42.059 0.071 0.000 1.099 175 L HN 0.915 nan 8.230 nan 0.000 0.494 176 A N 1.855 124.773 122.820 0.164 0.000 2.492 176 A HA 0.166 4.486 4.320 0.001 0.000 0.254 176 A C 0.615 178.272 177.584 0.123 0.000 1.091 176 A CA -0.062 52.074 52.037 0.165 0.000 0.768 176 A CB 0.016 19.080 19.000 0.106 0.000 1.028 176 A HN 0.918 nan 8.150 nan 0.000 0.498 177 E N 1.857 122.135 120.200 0.131 0.000 2.421 177 E HA 0.086 4.437 4.350 0.001 0.000 0.209 177 E C -0.110 176.537 176.600 0.077 0.000 0.871 177 E CA -0.536 55.917 56.400 0.089 0.000 1.064 177 E CB 0.133 29.881 29.700 0.081 0.000 1.075 177 E HN 0.566 nan 8.360 nan 0.000 0.513 178 L N 2.592 123.871 121.223 0.093 0.000 2.540 178 L HA -0.022 4.318 4.340 0.001 0.000 0.276 178 L C 1.060 177.963 176.870 0.054 0.000 1.212 178 L CA 1.109 55.989 54.840 0.067 0.000 0.893 178 L CB 0.790 42.892 42.059 0.072 0.000 1.138 178 L HN 0.154 nan 8.230 nan 0.000 0.491 179 T N -0.012 114.563 114.554 0.035 0.000 3.010 179 T HA 0.336 4.687 4.350 0.001 0.000 0.257 179 T C 0.457 175.171 174.700 0.023 0.000 1.020 179 T CA -0.162 61.966 62.100 0.046 0.000 0.938 179 T CB 0.011 68.912 68.868 0.055 0.000 1.049 179 T HN 0.583 nan 8.240 nan 0.000 0.522 180 E N 0.741 120.927 120.200 -0.024 0.000 2.292 180 E HA 0.515 4.866 4.350 0.001 0.000 0.272 180 E C -1.025 175.483 176.600 -0.153 0.000 0.881 180 E CA -0.792 55.572 56.400 -0.061 0.000 0.754 180 E CB 2.296 31.969 29.700 -0.044 0.000 1.201 180 E HN 0.256 nan 8.360 nan 0.000 0.425 181 L N 4.441 125.554 121.223 -0.183 0.000 2.499 181 L HA 0.159 4.500 4.340 0.001 0.000 0.273 181 L C -1.964 174.738 176.870 -0.279 0.000 1.195 181 L CA -1.398 53.249 54.840 -0.321 0.000 0.882 181 L CB -0.336 41.599 42.059 -0.206 0.000 1.133 181 L HN 0.284 nan 8.230 nan 0.000 0.483 182 P HA 0.056 nan 4.420 nan 0.000 0.272 182 P C -0.007 177.225 177.300 -0.113 0.000 1.240 182 P CA -0.411 62.573 63.100 -0.193 0.000 0.791 182 P CB 0.626 32.231 31.700 -0.159 0.000 0.978 183 D N -0.610 119.754 120.400 -0.061 0.000 2.178 183 D HA -0.012 4.629 4.640 0.001 0.000 0.202 183 D C 1.239 177.526 176.300 -0.021 0.000 0.974 183 D CA 1.327 55.303 54.000 -0.040 0.000 0.841 183 D CB -0.174 40.609 40.800 -0.027 0.000 0.953 183 D HN 0.487 nan 8.370 nan 0.000 0.478 184 G N -1.026 107.777 108.800 0.005 0.000 3.175 184 G HA2 0.545 4.505 3.960 0.001 0.000 0.255 184 G HA3 0.545 4.505 3.960 0.001 0.000 0.255 184 G C -1.013 173.937 174.900 0.084 0.000 1.352 184 G CA -0.174 44.945 45.100 0.032 0.000 1.037 184 G HN 0.058 nan 8.290 nan 0.000 0.556 185 A N 0.216 123.090 122.820 0.090 0.000 3.015 185 A HA 0.560 4.880 4.320 0.001 0.000 0.293 185 A C 0.178 177.841 177.584 0.132 0.000 1.572 185 A CA -0.236 51.890 52.037 0.148 0.000 1.274 185 A CB -1.005 18.080 19.000 0.142 0.000 1.156 185 A HN 1.716 nan 8.150 nan 0.000 0.562 186 V N -1.591 118.426 119.914 0.171 0.000 3.074 186 V HA 0.789 4.910 4.120 0.001 0.000 0.314 186 V C -3.193 172.987 176.094 0.144 0.000 1.117 186 V CA -2.979 59.400 62.300 0.132 0.000 1.014 186 V CB 1.817 33.719 31.823 0.132 0.000 1.057 186 V HN 0.319 nan 8.190 nan 0.000 0.438 187 P HA 0.447 nan 4.420 nan 0.000 0.271 187 P C -1.557 175.805 177.300 0.104 0.000 1.216 187 P CA 0.411 63.499 63.100 -0.020 0.000 0.771 187 P CB -0.014 31.680 31.700 -0.010 0.000 0.864 188 Y N -0.187 120.088 120.300 -0.042 0.000 2.689 188 Y HA 0.717 5.268 4.550 0.001 0.000 0.333 188 Y C -1.873 173.920 175.900 -0.177 0.000 1.208 188 Y CA -1.514 56.547 58.100 -0.065 0.000 1.055 188 Y CB 0.609 39.074 38.460 0.009 0.000 1.304 188 Y HN 0.046 nan 8.280 nan 0.000 0.455 189 V N 2.702 122.612 119.914 -0.007 0.000 2.482 189 V HA 0.441 4.561 4.120 0.001 0.000 0.295 189 V C -1.165 175.008 176.094 0.132 0.000 1.026 189 V CA -0.516 61.706 62.300 -0.131 0.000 0.856 189 V CB 1.358 32.831 31.823 -0.583 0.000 1.001 189 V HN 0.762 nan 8.190 nan 0.000 0.424 190 L N 3.784 125.169 121.223 0.271 0.000 2.282 190 L HA 0.542 4.883 4.340 0.001 0.000 0.288 190 L C 0.382 177.354 176.870 0.170 0.000 1.033 190 L CA 0.234 55.220 54.840 0.243 0.000 0.807 190 L CB 1.384 43.646 42.059 0.338 0.000 1.209 190 L HN 0.757 nan 8.230 nan 0.000 0.423 191 E N 2.383 122.657 120.200 0.124 0.000 2.413 191 E HA 0.002 4.353 4.350 0.001 0.000 0.263 191 E C -0.323 176.344 176.600 0.111 0.000 1.015 191 E CA -0.115 56.346 56.400 0.101 0.000 0.916 191 E CB 0.781 30.524 29.700 0.072 0.000 0.947 191 E HN 0.708 nan 8.360 nan 0.000 0.440 192 S N 2.731 118.494 115.700 0.104 0.000 2.575 192 S HA 0.133 4.603 4.470 0.001 0.000 0.295 192 S C 0.989 175.653 174.600 0.108 0.000 1.267 192 S CA 0.946 59.212 58.200 0.110 0.000 1.074 192 S CB -0.091 63.166 63.200 0.094 0.000 0.829 192 S HN 0.844 nan 8.310 nan 0.000 0.497 193 G N 3.701 112.580 108.800 0.132 0.000 2.195 193 G HA2 -0.173 3.788 3.960 0.001 0.000 0.246 193 G HA3 -0.173 3.788 3.960 0.001 0.000 0.246 193 G C 0.059 175.100 174.900 0.234 0.000 0.984 193 G CA 0.307 45.508 45.100 0.167 0.000 0.633 193 G HN 0.684 nan 8.290 nan 0.000 0.525 194 E N 0.343 120.653 120.200 0.183 0.000 2.561 194 E HA 0.644 4.995 4.350 0.001 0.000 0.254 194 E C 0.892 177.558 176.600 0.110 0.000 1.213 194 E CA 0.515 57.021 56.400 0.177 0.000 0.995 194 E CB 0.874 30.655 29.700 0.135 0.000 1.233 194 E HN 1.621 nan 8.360 nan 0.000 0.556 195 G N 0.371 109.212 108.800 0.069 0.000 2.462 195 G HA2 -0.132 3.828 3.960 0.001 0.000 0.685 195 G HA3 -0.132 3.828 3.960 0.001 0.000 0.685 195 G C -1.398 173.511 174.900 0.014 0.000 1.295 195 G CA -0.819 44.298 45.100 0.028 0.000 0.941 195 G HN 0.383 nan 8.290 nan 0.000 0.554 196 D N 1.305 121.707 120.400 0.003 0.000 2.382 196 D HA 0.395 5.036 4.640 0.001 0.000 0.259 196 D C 0.897 177.229 176.300 0.052 0.000 1.224 196 D CA 0.578 54.588 54.000 0.016 0.000 0.894 196 D CB 0.409 41.213 40.800 0.007 0.000 1.127 196 D HN 0.484 nan 8.370 nan 0.000 0.487 197 R N 2.583 123.112 120.500 0.050 0.000 2.393 197 R HA 0.588 4.928 4.340 0.001 0.000 0.310 197 R C -0.548 175.823 176.300 0.119 0.000 0.968 197 R CA -0.827 55.319 56.100 0.077 0.000 0.867 197 R CB 1.318 31.645 30.300 0.045 0.000 1.124 197 R HN 0.255 nan 8.270 nan 0.000 0.450 198 L N 4.037 125.338 121.223 0.129 0.000 2.372 198 L HA 0.324 4.664 4.340 0.001 0.000 0.273 198 L C -0.975 175.921 176.870 0.044 0.000 0.989 198 L CA -0.805 54.121 54.840 0.143 0.000 0.841 198 L CB 1.757 43.982 42.059 0.278 0.000 1.225 198 L HN 0.356 nan 8.230 nan 0.000 0.414 199 L N 3.424 124.625 121.223 -0.037 0.000 2.319 199 L HA 0.501 4.842 4.340 0.001 0.000 0.280 199 L C -0.236 176.584 176.870 -0.083 0.000 1.099 199 L CA 0.893 55.608 54.840 -0.207 0.000 0.828 199 L CB 0.950 42.745 42.059 -0.439 0.000 1.150 199 L HN 0.570 nan 8.230 nan 0.000 0.442 200 T N 5.207 119.710 114.554 -0.084 0.000 3.008 200 T HA 0.609 4.959 4.350 0.001 0.000 0.328 200 T C 0.479 175.135 174.700 -0.074 0.000 1.020 200 T CA -0.060 62.026 62.100 -0.025 0.000 1.043 200 T CB 0.861 69.793 68.868 0.107 0.000 1.010 200 T HN 1.126 nan 8.240 nan 0.000 0.466 201 G N 4.574 113.323 108.800 -0.085 0.000 2.602 201 G HA2 -0.351 3.610 3.960 0.001 0.000 0.310 201 G HA3 -0.351 3.610 3.960 0.001 0.000 0.310 201 G C 0.595 175.428 174.900 -0.112 0.000 1.183 201 G CA 0.754 45.804 45.100 -0.083 0.000 0.979 201 G HN 0.758 nan 8.290 nan 0.000 0.545 202 D N 1.120 121.441 120.400 -0.133 0.000 2.349 202 D HA 0.222 4.862 4.640 0.001 0.000 0.214 202 D C 1.096 177.231 176.300 -0.275 0.000 1.063 202 D CA 0.650 54.543 54.000 -0.178 0.000 0.847 202 D CB 0.117 40.807 40.800 -0.184 0.000 0.933 202 D HN 0.644 nan 8.370 nan 0.000 0.513 203 Q N 0.008 119.642 119.800 -0.276 0.000 2.282 203 Q HA 0.473 4.814 4.340 0.001 0.000 0.260 203 Q C -1.361 174.377 176.000 -0.436 0.000 0.964 203 Q CA -1.075 54.489 55.803 -0.398 0.000 0.880 203 Q CB 2.435 30.896 28.738 -0.460 0.000 1.286 203 Q HN 0.087 nan 8.270 nan 0.000 0.445 204 L N 3.826 124.830 121.223 -0.366 0.000 2.276 204 L HA 0.298 4.639 4.340 0.001 0.000 0.286 204 L C -1.264 175.361 176.870 -0.408 0.000 1.024 204 L CA -0.188 54.478 54.840 -0.290 0.000 0.826 204 L CB 0.573 42.605 42.059 -0.045 0.000 1.211 204 L HN 0.585 nan 8.230 nan 0.000 0.422 205 H N 5.045 123.965 119.070 -0.251 0.000 2.519 205 H HA 0.465 5.022 4.556 0.001 0.000 0.316 205 H C -0.462 174.773 175.328 -0.155 0.000 1.065 205 H CA -0.620 55.203 56.048 -0.374 0.000 1.264 205 H CB 1.121 30.282 29.762 -1.001 0.000 1.413 205 H HN 0.411 nan 8.280 nan 0.000 0.465 206 R N 3.109 123.622 120.500 0.021 0.000 2.288 206 R HA 0.355 4.695 4.340 0.001 0.000 0.326 206 R C -0.087 176.241 176.300 0.047 0.000 0.959 206 R CA -0.379 55.751 56.100 0.050 0.000 0.834 206 R CB 0.830 31.164 30.300 0.056 0.000 1.157 206 R HN 0.527 nan 8.270 nan 0.000 0.470 207 I N 3.833 124.441 120.570 0.063 0.000 2.363 207 I HA 0.005 4.176 4.170 0.001 0.000 0.292 207 I C 1.375 177.466 176.117 -0.044 0.000 1.075 207 I CA -0.201 61.109 61.300 0.018 0.000 1.333 207 I CB 1.120 39.141 38.000 0.035 0.000 1.415 207 I HN 0.536 nan 8.210 nan 0.000 0.502 208 V N 3.296 123.135 119.914 -0.126 0.000 3.174 208 V HA 0.427 4.547 4.120 0.001 0.000 0.254 208 V C 0.801 176.746 176.094 -0.247 0.000 1.120 208 V CA 0.410 62.608 62.300 -0.171 0.000 1.114 208 V CB -0.035 31.638 31.823 -0.250 0.000 0.756 208 V HN 0.673 nan 8.190 nan 0.000 0.467 209 A N 0.178 122.801 122.820 -0.329 0.000 2.414 209 A HA 0.926 5.247 4.320 0.001 0.000 0.286 209 A C -0.217 177.217 177.584 -0.250 0.000 1.073 209 A CA 0.091 51.993 52.037 -0.224 0.000 0.727 209 A CB 1.253 20.040 19.000 -0.355 0.000 1.215 209 A HN 0.989 nan 8.150 nan 0.000 0.430 210 A N 1.478 124.192 122.820 -0.177 0.000 2.247 210 A HA 0.611 4.932 4.320 0.001 0.000 0.313 210 A C 0.873 178.315 177.584 -0.237 0.000 1.109 210 A CA -0.265 51.659 52.037 -0.188 0.000 0.890 210 A CB 0.301 19.223 19.000 -0.129 0.000 1.239 210 A HN 0.867 nan 8.150 nan 0.000 0.506 211 Q N 0.216 119.888 119.800 -0.212 0.000 2.061 211 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 211 Q C 1.791 177.687 176.000 -0.173 0.000 0.984 211 Q CA 2.160 57.834 55.803 -0.215 0.000 0.846 211 Q CB -0.429 28.200 28.738 -0.183 0.000 0.902 211 Q HN 0.842 nan 8.270 nan 0.000 0.421 212 K N 0.596 120.920 120.400 -0.126 0.000 2.211 212 K HA -0.155 4.165 4.320 0.001 0.000 0.204 212 K C 1.003 177.572 176.600 -0.052 0.000 1.047 212 K CA 1.885 58.123 56.287 -0.082 0.000 0.935 212 K CB -0.283 32.177 32.500 -0.067 0.000 0.728 212 K HN 0.209 nan 8.250 nan 0.000 0.452 213 N N 0.545 119.208 118.700 -0.062 0.000 2.467 213 N HA -0.051 4.690 4.740 0.001 0.000 0.184 213 N C 0.444 175.923 175.510 -0.052 0.000 1.106 213 N CA 1.172 54.239 53.050 0.029 0.000 0.892 213 N CB 0.566 39.134 38.487 0.135 0.000 0.969 213 N HN 0.470 nan 8.380 nan 0.000 0.454 214 T N -3.950 110.459 114.554 -0.242 0.000 3.209 214 T HA 0.131 4.482 4.350 0.001 0.000 0.295 214 T C -0.324 174.265 174.700 -0.185 0.000 0.977 214 T CA -0.489 61.354 62.100 -0.430 0.000 0.922 214 T CB 0.223 68.454 68.868 -1.062 0.000 1.152 214 T HN -0.116 nan 8.240 nan 0.000 0.527 215 D N 1.774 122.123 120.400 -0.085 0.000 2.751 215 D HA -0.182 4.459 4.640 0.001 0.000 0.233 215 D C 1.331 177.581 176.300 -0.084 0.000 1.149 215 D CA 1.587 55.558 54.000 -0.049 0.000 0.682 215 D CB -1.693 39.114 40.800 0.011 0.000 1.068 215 D HN 1.105 nan 8.370 nan 0.000 0.429 216 G N -0.190 108.524 108.800 -0.143 0.000 2.168 216 G HA2 -0.431 3.530 3.960 0.001 0.000 0.257 216 G HA3 -0.431 3.530 3.960 0.001 0.000 0.257 216 G C 0.974 175.809 174.900 -0.108 0.000 0.997 216 G CA 0.989 45.998 45.100 -0.151 0.000 0.708 216 G HN 0.523 nan 8.290 nan 0.000 0.520 217 Q N -1.496 118.254 119.800 -0.084 0.000 2.123 217 Q HA 0.296 4.637 4.340 0.001 0.000 0.199 217 Q C 1.058 177.161 176.000 0.171 0.000 0.966 217 Q CA 1.496 57.340 55.803 0.068 0.000 0.845 217 Q CB 0.136 28.977 28.738 0.173 0.000 0.907 217 Q HN 1.104 nan 8.270 nan 0.000 0.439 218 F N -2.484 117.370 119.950 -0.160 0.000 2.741 218 F HA 0.614 5.142 4.527 0.001 0.000 0.313 218 F C -1.645 174.032 175.800 -0.204 0.000 1.153 218 F CA -1.629 56.261 58.000 -0.184 0.000 0.931 218 F CB 1.046 39.925 39.000 -0.202 0.000 1.335 218 F HN -0.296 nan 8.300 nan 0.000 0.460 219 I N 2.262 122.771 120.570 -0.101 0.000 2.534 219 I HA 0.531 4.702 4.170 0.001 0.000 0.288 219 I C -1.351 174.692 176.117 -0.123 0.000 1.077 219 I CA -1.161 60.014 61.300 -0.209 0.000 1.051 219 I CB 2.212 40.095 38.000 -0.195 0.000 1.234 219 I HN 0.519 nan 8.210 nan 0.000 0.425 220 V N 6.789 126.589 119.914 -0.189 0.000 2.384 220 V HA 0.494 4.615 4.120 0.001 0.000 0.287 220 V C -0.220 175.767 176.094 -0.179 0.000 1.020 220 V CA -0.657 61.507 62.300 -0.227 0.000 0.850 220 V CB 1.840 33.438 31.823 -0.374 0.000 0.987 220 V HN 0.419 nan 8.190 nan 0.000 0.436 221 V N 3.363 123.213 119.914 -0.107 0.000 2.531 221 V HA 0.471 4.592 4.120 0.001 0.000 0.301 221 V C 0.039 176.120 176.094 -0.022 0.000 1.034 221 V CA -0.398 61.888 62.300 -0.025 0.000 0.865 221 V CB 1.994 33.852 31.823 0.057 0.000 0.995 221 V HN 0.828 nan 8.190 nan 0.000 0.424 222 S N 3.436 119.135 115.700 -0.001 0.000 2.422 222 S HA 0.612 5.083 4.470 0.001 0.000 0.308 222 S C -0.098 174.500 174.600 -0.003 0.000 1.097 222 S CA -0.319 57.894 58.200 0.020 0.000 1.099 222 S CB 0.648 63.880 63.200 0.053 0.000 0.976 222 S HN 0.780 nan 8.310 nan 0.000 0.471 223 S N 3.993 119.674 115.700 -0.032 0.000 2.501 223 S HA 0.560 5.031 4.470 0.001 0.000 0.301 223 S C -0.840 173.664 174.600 -0.159 0.000 1.096 223 S CA -0.976 57.149 58.200 -0.125 0.000 1.063 223 S CB 1.411 64.562 63.200 -0.082 0.000 1.042 223 S HN 0.855 nan 8.310 nan 0.000 0.494 224 E N 0.663 120.741 120.200 -0.203 0.000 2.314 224 E HA 0.804 5.155 4.350 0.001 0.000 0.272 224 E C -0.425 176.025 176.600 -0.250 0.000 0.884 224 E CA -1.324 54.947 56.400 -0.215 0.000 0.753 224 E CB 2.019 31.677 29.700 -0.070 0.000 1.213 224 E HN 0.665 nan 8.360 nan 0.000 0.432 225 G N 1.318 109.856 108.800 -0.438 0.000 2.649 225 G HA2 0.589 4.550 3.960 0.001 0.000 0.290 225 G HA3 0.589 4.550 3.960 0.001 0.000 0.290 225 G C -3.088 171.272 174.900 -0.901 0.000 1.426 225 G CA -1.267 43.319 45.100 -0.857 0.000 0.794 225 G HN 0.440 nan 8.290 nan 0.000 0.483 226 P HA 0.363 nan 4.420 nan 0.000 0.310 226 P C -0.706 176.462 177.300 -0.220 0.000 1.309 226 P CA -0.587 62.266 63.100 -0.411 0.000 0.769 226 P CB 1.249 32.751 31.700 -0.330 0.000 1.327 227 K N -0.323 120.014 120.400 -0.106 0.000 2.472 227 K HA 0.409 4.730 4.320 0.001 0.000 0.280 227 K C 0.765 177.315 176.600 -0.082 0.000 1.028 227 K CA 0.536 56.761 56.287 -0.102 0.000 1.045 227 K CB -0.324 32.104 32.500 -0.120 0.000 0.902 227 K HN 0.613 nan 8.250 nan 0.000 0.478 228 G N 2.115 110.875 108.800 -0.067 0.000 2.975 228 G HA2 0.301 4.261 3.960 0.001 0.000 0.291 228 G HA3 0.301 4.261 3.960 0.001 0.000 0.291 228 G C -1.341 173.540 174.900 -0.032 0.000 1.334 228 G CA -0.592 44.471 45.100 -0.061 0.000 0.843 228 G HN 0.472 nan 8.290 nan 0.000 0.548 229 D N -0.294 120.080 120.400 -0.044 0.000 2.272 229 D HA 0.371 5.012 4.640 0.001 0.000 0.247 229 D C 0.138 176.392 176.300 -0.076 0.000 0.990 229 D CA -0.571 53.401 54.000 -0.045 0.000 0.931 229 D CB 2.051 42.819 40.800 -0.054 0.000 1.195 229 D HN 0.400 nan 8.370 nan 0.000 0.477 230 R N 1.384 121.821 120.500 -0.104 0.000 2.502 230 R HA 0.091 4.431 4.340 0.001 0.000 0.292 230 R C 0.613 176.782 176.300 -0.218 0.000 0.998 230 R CA -0.182 55.799 56.100 -0.198 0.000 1.056 230 R CB -0.030 30.004 30.300 -0.444 0.000 0.939 230 R HN 0.522 nan 8.270 nan 0.000 0.411 231 I N 1.589 121.998 120.570 -0.268 0.000 3.269 231 I HA 0.122 4.293 4.170 0.001 0.000 0.287 231 I C 0.299 176.341 176.117 -0.126 0.000 1.152 231 I CA -0.795 60.389 61.300 -0.192 0.000 1.263 231 I CB 0.490 38.333 38.000 -0.263 0.000 1.439 231 I HN 0.336 nan 8.210 nan 0.000 0.637 232 V N 2.802 122.698 119.914 -0.031 0.000 2.557 232 V HA -0.073 4.048 4.120 0.001 0.000 0.301 232 V C 0.023 176.127 176.094 0.017 0.000 1.026 232 V CA 0.462 62.738 62.300 -0.041 0.000 1.137 232 V CB 0.107 31.914 31.823 -0.027 0.000 0.917 232 V HN 0.866 nan 8.190 nan 0.000 0.484 233 D N 6.611 126.978 120.400 -0.056 0.000 2.371 233 D HA 0.324 4.965 4.640 0.001 0.000 0.256 233 D C -0.091 176.210 176.300 0.002 0.000 1.193 233 D CA 0.554 54.524 54.000 -0.050 0.000 0.881 233 D CB 0.212 40.929 40.800 -0.139 0.000 1.143 233 D HN 0.874 nan 8.370 nan 0.000 0.473 234 H N 0.583 119.508 119.070 -0.242 0.000 2.918 234 H HA 0.457 5.014 4.556 0.001 0.000 0.303 234 H C -1.532 173.654 175.328 -0.237 0.000 1.380 234 H CA -0.954 54.923 56.048 -0.284 0.000 1.134 234 H CB 0.330 29.848 29.762 -0.407 0.000 1.842 234 H HN 0.441 nan 8.280 nan 0.000 0.533 235 Y N -1.065 118.975 120.300 -0.433 0.000 2.638 235 Y HA 0.644 5.194 4.550 0.001 0.000 0.335 235 Y C -1.595 174.025 175.900 -0.466 0.000 1.155 235 Y CA -1.055 56.800 58.100 -0.408 0.000 1.046 235 Y CB 1.529 39.879 38.460 -0.184 0.000 1.303 235 Y HN 0.716 nan 8.280 nan 0.000 0.460 236 H N 0.870 120.034 119.070 0.157 0.000 2.569 236 H HA 0.373 4.930 4.556 0.001 0.000 0.357 236 H C -0.655 174.654 175.328 -0.032 0.000 1.153 236 H CA -0.689 55.332 56.048 -0.045 0.000 1.193 236 H CB 2.407 32.044 29.762 -0.208 0.000 1.602 236 H HN 0.955 nan 8.280 nan 0.000 0.523 237 E N 0.848 120.984 120.200 -0.107 0.000 2.460 237 E HA 0.024 4.375 4.350 0.001 0.000 0.200 237 E C -0.084 176.203 176.600 -0.521 0.000 1.011 237 E CA 0.392 56.557 56.400 -0.390 0.000 0.912 237 E CB 0.651 29.883 29.700 -0.780 0.000 0.953 237 E HN 0.493 nan 8.360 nan 0.000 0.494 238 Y N -0.624 119.756 120.300 0.133 0.000 2.728 238 Y HA 0.157 4.707 4.550 0.001 0.000 0.256 238 Y C 0.270 176.372 175.900 0.337 0.000 1.112 238 Y CA -0.485 57.752 58.100 0.228 0.000 1.240 238 Y CB 0.440 39.078 38.460 0.297 0.000 1.337 238 Y HN 0.054 nan 8.280 nan 0.000 0.559 239 H N -2.849 116.368 119.070 0.246 0.000 3.008 239 H HA 0.607 5.164 4.556 0.001 0.000 0.354 239 H C -1.278 174.120 175.328 0.118 0.000 1.252 239 H CA -0.858 55.300 56.048 0.183 0.000 1.117 239 H CB 1.533 31.388 29.762 0.154 0.000 1.857 239 H HN -0.177 nan 8.280 nan 0.000 0.547 240 T N 1.604 116.207 114.554 0.083 0.000 2.907 240 T HA 0.345 4.696 4.350 0.001 0.000 0.284 240 T C -0.263 174.403 174.700 -0.058 0.000 1.004 240 T CA -0.602 61.492 62.100 -0.010 0.000 1.063 240 T CB 1.041 70.026 68.868 0.195 0.000 0.992 240 T HN 0.471 nan 8.240 nan 0.000 0.483 241 E N 1.366 121.477 120.200 -0.150 0.000 2.234 241 E HA 0.471 4.821 4.350 0.001 0.000 0.266 241 E C -0.603 175.821 176.600 -0.294 0.000 0.877 241 E CA -0.825 55.447 56.400 -0.214 0.000 0.758 241 E CB 1.862 31.482 29.700 -0.133 0.000 1.170 241 E HN 0.699 nan 8.360 nan 0.000 0.415 242 T N -0.830 113.476 114.554 -0.413 0.000 2.918 242 T HA 0.689 5.039 4.350 0.001 0.000 0.286 242 T C -0.602 173.744 174.700 -0.589 0.000 1.026 242 T CA -0.698 61.198 62.100 -0.340 0.000 1.031 242 T CB 0.673 69.505 68.868 -0.061 0.000 1.046 242 T HN 0.226 nan 8.240 nan 0.000 0.479 243 F N 1.611 121.407 119.950 -0.257 0.000 2.553 243 F HA 0.475 5.002 4.527 0.001 0.000 0.335 243 F C -1.006 174.802 175.800 0.013 0.000 1.148 243 F CA -1.139 56.794 58.000 -0.111 0.000 0.963 243 F CB 1.648 40.570 39.000 -0.131 0.000 1.217 243 F HN 0.640 nan 8.300 nan 0.000 0.441 244 Y N 3.746 124.123 120.300 0.128 0.000 2.338 244 Y HA 0.435 4.986 4.550 0.001 0.000 0.328 244 Y C -0.493 175.494 175.900 0.145 0.000 0.965 244 Y CA -1.943 56.287 58.100 0.216 0.000 1.208 244 Y CB 0.965 39.629 38.460 0.340 0.000 1.132 244 Y HN 0.729 nan 8.280 nan 0.000 0.469 245 C N 8.002 127.276 119.300 -0.043 0.000 2.566 245 C HA 0.306 4.767 4.460 0.001 0.000 0.393 245 C C 1.154 175.991 174.990 -0.255 0.000 1.309 245 C CA -0.202 58.748 59.018 -0.112 0.000 1.801 245 C CB -1.490 26.215 27.740 -0.058 0.000 2.493 245 C HN 1.068 nan 8.230 nan 0.000 0.575 246 L N 3.228 124.365 121.223 -0.145 0.000 2.388 246 L HA 0.378 4.719 4.340 0.001 0.000 0.209 246 L C 0.899 177.752 176.870 -0.029 0.000 1.061 246 L CA 0.550 55.323 54.840 -0.113 0.000 0.834 246 L CB -0.119 41.932 42.059 -0.014 0.000 1.029 246 L HN 0.762 nan 8.230 nan 0.000 0.473 247 E N -1.089 119.114 120.200 0.005 0.000 2.363 247 E HA 0.456 4.806 4.350 0.001 0.000 0.281 247 E C -0.592 176.040 176.600 0.054 0.000 0.953 247 E CA 0.098 56.540 56.400 0.069 0.000 0.778 247 E CB 1.912 31.725 29.700 0.189 0.000 1.220 247 E HN 0.112 nan 8.360 nan 0.000 0.431 248 G N 2.080 110.920 108.800 0.068 0.000 2.741 248 G HA2 -0.242 3.719 3.960 0.001 0.000 0.222 248 G HA3 -0.242 3.719 3.960 0.001 0.000 0.222 248 G C -0.587 174.316 174.900 0.006 0.000 1.364 248 G CA -0.020 45.108 45.100 0.047 0.000 0.866 248 G HN 0.563 nan 8.290 nan 0.000 0.555 254 T N 3.060 117.693 114.554 0.131 0.000 2.892 254 T HA 0.169 4.520 4.350 0.001 0.000 0.311 254 T C 0.052 174.789 174.700 0.061 0.000 1.033 254 T CA -0.333 61.806 62.100 0.065 0.000 0.991 254 T CB 0.789 69.658 68.868 0.003 0.000 0.981 254 T HN 0.372 nan 8.240 nan 0.000 0.457 255 D N 2.841 123.272 120.400 0.052 0.000 2.737 255 D HA -0.243 4.398 4.640 0.001 0.000 0.233 255 D C 1.287 177.615 176.300 0.046 0.000 1.155 255 D CA 1.835 55.849 54.000 0.023 0.000 0.667 255 D CB -1.101 39.697 40.800 -0.004 0.000 1.060 255 D HN 1.159 nan 8.370 nan 0.000 0.427 256 G N 0.014 108.875 108.800 0.101 0.000 2.284 256 G HA2 -0.348 3.612 3.960 0.001 0.000 0.230 256 G HA3 -0.348 3.612 3.960 0.001 0.000 0.230 256 G C 0.208 175.230 174.900 0.204 0.000 1.021 256 G CA 0.472 45.654 45.100 0.137 0.000 0.619 256 G HN 0.588 nan 8.290 nan 0.000 0.510 257 Q N 1.295 121.166 119.800 0.118 0.000 2.304 257 Q HA 0.458 4.799 4.340 0.001 0.000 0.260 257 Q C -0.302 175.674 176.000 -0.040 0.000 0.965 257 Q CA -0.160 55.674 55.803 0.051 0.000 0.898 257 Q CB 0.482 29.224 28.738 0.007 0.000 1.196 257 Q HN 0.467 nan 8.270 nan 0.000 0.402 258 E N 3.687 123.800 120.200 -0.146 0.000 2.115 258 E HA 0.447 4.798 4.350 0.001 0.000 0.282 258 E C -1.071 175.313 176.600 -0.360 0.000 0.987 258 E CA -0.250 55.858 56.400 -0.487 0.000 0.797 258 E CB 0.768 30.233 29.700 -0.392 0.000 1.086 258 E HN 0.631 nan 8.360 nan 0.000 0.397 259 I N 2.571 122.899 120.570 -0.403 0.000 2.493 259 I HA 0.395 4.566 4.170 0.001 0.000 0.298 259 I C -0.155 175.786 176.117 -0.292 0.000 0.998 259 I CA -0.814 60.330 61.300 -0.260 0.000 1.137 259 I CB 1.749 39.640 38.000 -0.181 0.000 1.310 259 I HN 0.533 nan 8.210 nan 0.000 0.445 260 Q N 4.093 123.777 119.800 -0.193 0.000 2.271 260 Q HA 0.699 5.040 4.340 0.001 0.000 0.258 260 Q C -1.431 174.510 176.000 -0.098 0.000 0.936 260 Q CA -0.329 55.380 55.803 -0.156 0.000 0.909 260 Q CB 1.754 30.423 28.738 -0.114 0.000 1.253 260 Q HN 0.768 nan 8.270 nan 0.000 0.440 261 L N 3.075 124.249 121.223 -0.083 0.000 2.317 261 L HA 0.505 4.846 4.340 0.001 0.000 0.281 261 L C 0.199 177.052 176.870 -0.028 0.000 1.024 261 L CA -0.778 54.037 54.840 -0.042 0.000 0.810 261 L CB 1.355 43.394 42.059 -0.033 0.000 1.240 261 L HN 0.480 nan 8.230 nan 0.000 0.427 262 N N 1.953 120.646 118.700 -0.011 0.000 2.483 262 N HA 0.443 5.183 4.740 0.001 0.000 0.285 262 N C -2.580 172.919 175.510 -0.020 0.000 1.210 262 N CA -1.681 51.364 53.050 -0.010 0.000 0.931 262 N CB 1.384 39.872 38.487 0.001 0.000 1.220 262 N HN 0.218 nan 8.380 nan 0.000 0.542 263 P HA 0.013 nan 4.420 nan 0.000 0.258 263 P C 0.659 177.916 177.300 -0.072 0.000 1.172 263 P CA 1.165 64.227 63.100 -0.065 0.000 0.762 263 P CB -0.008 31.674 31.700 -0.029 0.000 0.764 264 G N 2.361 111.051 108.800 -0.183 0.000 2.213 264 G HA2 -0.172 3.789 3.960 0.001 0.000 0.226 264 G HA3 -0.172 3.789 3.960 0.001 0.000 0.226 264 G C -0.077 174.896 174.900 0.122 0.000 0.992 264 G CA -0.429 44.608 45.100 -0.106 0.000 0.632 264 G HN 0.476 nan 8.290 nan 0.000 0.511 265 D N 0.035 120.495 120.400 0.101 0.000 2.372 265 D HA 0.559 5.200 4.640 0.001 0.000 0.243 265 D C -0.307 176.243 176.300 0.417 0.000 1.121 265 D CA 0.336 54.469 54.000 0.222 0.000 0.898 265 D CB 1.166 42.035 40.800 0.115 0.000 1.202 265 D HN 0.220 nan 8.370 nan 0.000 0.428 266 F N 1.652 121.775 119.950 0.289 0.000 2.556 266 F HA 0.496 5.024 4.527 0.001 0.000 0.314 266 F C -1.776 174.136 175.800 0.188 0.000 1.106 266 F CA -1.085 57.117 58.000 0.337 0.000 0.911 266 F CB 1.245 40.415 39.000 0.284 0.000 1.190 266 F HN 0.155 nan 8.300 nan 0.000 0.448 267 L N 6.360 127.290 121.223 -0.489 0.000 2.385 267 L HA 0.452 4.793 4.340 0.001 0.000 0.273 267 L C -1.597 174.866 176.870 -0.678 0.000 0.990 267 L CA -0.361 54.224 54.840 -0.426 0.000 0.821 267 L CB 1.465 43.430 42.059 -0.157 0.000 1.279 267 L HN 0.734 nan 8.230 nan 0.000 0.412 268 H N 5.217 123.871 119.070 -0.693 0.000 2.511 268 H HA 0.545 5.102 4.556 0.001 0.000 0.328 268 H C -1.779 173.401 175.328 -0.246 0.000 1.044 268 H CA -0.604 55.131 56.048 -0.522 0.000 1.212 268 H CB 1.630 30.896 29.762 -0.826 0.000 1.428 268 H HN 0.451 nan 8.280 nan 0.000 0.483 269 V N 9.157 128.784 119.914 -0.478 0.000 2.289 269 V HA 0.227 4.348 4.120 0.001 0.000 0.272 269 V C -2.195 173.641 176.094 -0.429 0.000 1.026 269 V CA -1.381 60.692 62.300 -0.379 0.000 0.807 269 V CB 0.914 32.574 31.823 -0.272 0.000 1.044 269 V HN 0.707 nan 8.190 nan 0.000 0.443 270 P HA 0.331 nan 4.420 nan 0.000 0.276 270 P C -0.000 177.238 177.300 -0.103 0.000 1.261 270 P CA -0.204 62.771 63.100 -0.209 0.000 0.800 270 P CB 1.057 32.725 31.700 -0.053 0.000 1.066 271 A N 1.406 124.206 122.820 -0.034 0.000 2.586 271 A HA -0.026 4.295 4.320 0.001 0.000 0.231 271 A C 0.942 178.512 177.584 -0.023 0.000 1.055 271 A CA 0.522 52.554 52.037 -0.008 0.000 0.756 271 A CB -1.210 17.798 19.000 0.014 0.000 0.988 271 A HN 0.758 nan 8.150 nan 0.000 0.509 272 N N -0.829 117.870 118.700 -0.002 0.000 2.782 272 N HA -0.134 4.607 4.740 0.001 0.000 0.251 272 N C -0.423 174.968 175.510 -0.198 0.000 1.101 272 N CA 1.655 54.610 53.050 -0.158 0.000 0.764 272 N CB -1.739 36.646 38.487 -0.170 0.000 1.122 272 N HN 0.737 nan 8.380 nan 0.000 0.561 273 T N 0.627 115.129 114.554 -0.086 0.000 2.772 273 T HA 0.431 4.782 4.350 0.001 0.000 0.288 273 T C 0.548 175.280 174.700 0.055 0.000 0.994 273 T CA -0.442 61.617 62.100 -0.068 0.000 0.951 273 T CB 2.382 71.198 68.868 -0.088 0.000 0.933 273 T HN -0.096 nan 8.240 nan 0.000 0.447 274 V N 6.955 126.881 119.914 0.020 0.000 2.572 274 V HA 0.304 4.425 4.120 0.001 0.000 0.291 274 V C 0.279 176.449 176.094 0.126 0.000 1.039 274 V CA -0.039 62.304 62.300 0.072 0.000 1.055 274 V CB -0.209 31.610 31.823 -0.007 0.000 0.969 274 V HN 0.947 nan 8.190 nan 0.000 0.482 275 H N 2.196 121.173 119.070 -0.155 0.000 3.046 275 H HA 0.791 5.348 4.556 0.001 0.000 0.361 275 H C -1.006 174.291 175.328 -0.052 0.000 1.235 275 H CA -0.743 55.243 56.048 -0.103 0.000 1.146 275 H CB 1.818 31.498 29.762 -0.137 0.000 1.859 275 H HN 0.611 nan 8.280 nan 0.000 0.548 276 S N 0.638 116.402 115.700 0.107 0.000 2.587 276 S HA 0.608 5.078 4.470 0.001 0.000 0.269 276 S C -1.525 173.282 174.600 0.345 0.000 1.154 276 S CA -0.891 57.394 58.200 0.141 0.000 0.824 276 S CB 1.875 65.064 63.200 -0.017 0.000 1.118 276 S HN 0.963 nan 8.310 nan 0.000 0.462 277 Y N -0.789 119.647 120.300 0.226 0.000 2.609 277 Y HA 0.867 5.417 4.550 0.002 0.000 0.342 277 Y C -0.722 175.349 175.900 0.285 0.000 1.058 277 Y CA -1.213 57.037 58.100 0.251 0.000 1.055 277 Y CB 1.419 39.912 38.460 0.055 0.000 1.292 277 Y HN 1.009 nan 8.280 nan 0.000 0.476 278 R N 2.440 123.189 120.500 0.414 0.000 2.621 278 R HA 0.614 4.955 4.340 0.001 0.000 0.284 278 R C -1.994 174.444 176.300 0.231 0.000 0.998 278 R CA -0.790 55.456 56.100 0.244 0.000 0.895 278 R CB 1.601 32.088 30.300 0.312 0.000 1.195 278 R HN 0.951 nan 8.270 nan 0.000 0.450 279 L N 4.044 125.357 121.223 0.150 0.000 2.305 279 L HA 0.292 4.632 4.340 0.001 0.000 0.281 279 L C 0.112 176.981 176.870 -0.003 0.000 1.085 279 L CA -0.420 54.457 54.840 0.063 0.000 0.813 279 L CB 1.389 43.446 42.059 -0.003 0.000 1.157 279 L HN 0.691 nan 8.230 nan 0.000 0.436 280 D N 0.179 120.566 120.400 -0.022 0.000 2.417 280 D HA 0.089 4.730 4.640 0.001 0.000 0.207 280 D C 0.258 176.498 176.300 -0.101 0.000 1.075 280 D CA 0.371 54.341 54.000 -0.050 0.000 0.851 280 D CB 0.852 41.631 40.800 -0.035 0.000 0.976 280 D HN 0.368 nan 8.370 nan 0.000 0.505 281 S N -0.246 115.401 115.700 -0.089 0.000 2.621 281 S HA 0.212 4.683 4.470 0.001 0.000 0.302 281 S C 0.959 175.516 174.600 -0.072 0.000 1.093 281 S CA -0.641 57.502 58.200 -0.095 0.000 1.017 281 S CB 1.835 65.035 63.200 -0.000 0.000 1.077 281 S HN 0.137 nan 8.310 nan 0.000 0.517 282 H N 0.154 119.278 119.070 0.090 0.000 2.457 282 H HA -0.063 4.493 4.556 0.001 0.000 0.297 282 H C -0.274 175.212 175.328 0.262 0.000 1.092 282 H CA 1.381 57.512 56.048 0.139 0.000 1.309 282 H CB 0.035 29.881 29.762 0.140 0.000 1.382 282 H HN 0.565 nan 8.280 nan 0.000 0.535 283 Y N 0.777 121.210 120.300 0.221 0.000 2.322 283 Y HA 0.280 4.831 4.550 0.001 0.000 0.324 283 Y C -0.886 175.090 175.900 0.126 0.000 1.027 283 Y CA -0.683 57.557 58.100 0.232 0.000 1.179 283 Y CB 1.239 39.830 38.460 0.217 0.000 1.136 283 Y HN -0.225 nan 8.280 nan 0.000 0.449 284 T N 6.505 120.876 114.554 -0.306 0.000 2.829 284 T HA 0.511 4.862 4.350 0.001 0.000 0.280 284 T C -1.012 173.443 174.700 -0.408 0.000 0.999 284 T CA -0.894 61.060 62.100 -0.243 0.000 0.983 284 T CB 1.889 70.670 68.868 -0.145 0.000 0.968 284 T HN 0.631 nan 8.240 nan 0.000 0.446 288 G N 4.425 113.183 108.800 -0.070 0.000 2.513 288 G HA2 0.687 4.648 3.960 0.001 0.000 0.317 288 G HA3 0.687 4.648 3.960 0.001 0.000 0.317 288 G C -1.443 173.322 174.900 -0.224 0.000 1.277 288 G CA -0.607 44.353 45.100 -0.233 0.000 0.955 288 G HN 1.057 nan 8.290 nan 0.000 0.484 289 V N 2.572 122.322 119.914 -0.273 0.000 2.487 289 V HA 0.462 4.583 4.120 0.001 0.000 0.298 289 V C -0.630 175.293 176.094 -0.285 0.000 1.028 289 V CA -0.726 61.400 62.300 -0.289 0.000 0.860 289 V CB 1.492 33.078 31.823 -0.395 0.000 0.991 289 V HN 0.577 nan 8.190 nan 0.000 0.427 290 L N 5.743 126.857 121.223 -0.182 0.000 2.296 290 L HA 0.749 5.090 4.340 0.001 0.000 0.286 290 L C -0.388 176.446 176.870 -0.059 0.000 1.023 290 L CA -0.151 54.641 54.840 -0.080 0.000 0.812 290 L CB 1.856 43.868 42.059 -0.077 0.000 1.223 290 L HN 0.442 nan 8.230 nan 0.000 0.421 291 V N 3.908 123.821 119.914 -0.001 0.000 2.668 291 V HA 0.492 4.612 4.120 0.001 0.000 0.304 291 V C -2.327 173.895 176.094 0.213 0.000 1.071 291 V CA -1.515 60.820 62.300 0.058 0.000 0.894 291 V CB 1.994 33.781 31.823 -0.060 0.000 1.008 291 V HN 0.523 nan 8.190 nan 0.000 0.425 292 P HA 0.266 nan 4.420 nan 0.000 0.282 292 P C 0.711 178.033 177.300 0.035 0.000 1.286 292 P CA -0.040 63.137 63.100 0.127 0.000 0.777 292 P CB 0.667 32.436 31.700 0.115 0.000 1.184 293 G N -0.344 108.434 108.800 -0.038 0.000 3.820 293 G HA2 0.145 4.106 3.960 0.001 0.000 0.293 293 G HA3 0.145 4.106 3.960 0.001 0.000 0.293 293 G C 0.820 175.606 174.900 -0.190 0.000 1.152 293 G CA -0.145 44.872 45.100 -0.138 0.000 0.921 293 G HN 0.301 nan 8.290 nan 0.000 0.544 294 L N -0.723 120.372 121.223 -0.214 0.000 2.240 294 L HA 0.266 4.607 4.340 0.001 0.000 0.211 294 L C 0.274 176.774 176.870 -0.617 0.000 1.106 294 L CA 0.504 55.089 54.840 -0.426 0.000 0.793 294 L CB -0.130 41.612 42.059 -0.530 0.000 0.927 294 L HN 0.142 nan 8.230 nan 0.000 0.446 295 F N 0.246 120.091 119.950 -0.176 0.000 2.443 295 F HA 0.239 4.767 4.527 0.001 0.000 0.335 295 F C 0.751 176.400 175.800 -0.251 0.000 1.104 295 F CA -1.316 56.578 58.000 -0.176 0.000 1.013 295 F CB 0.879 39.800 39.000 -0.132 0.000 1.136 295 F HN -0.031 nan 8.300 nan 0.000 0.470 296 E N 3.094 123.265 120.200 -0.049 0.000 2.374 296 E HA 0.390 4.740 4.350 0.001 0.000 0.260 296 E C -2.724 173.751 176.600 -0.208 0.000 1.101 296 E CA -2.050 54.250 56.400 -0.167 0.000 0.907 296 E CB 0.229 29.829 29.700 -0.166 0.000 1.014 296 E HN 0.201 nan 8.360 nan 0.000 0.427 297 P HA -0.030 nan 4.420 nan 0.000 0.268 297 P C -0.175 176.822 177.300 -0.504 0.000 1.205 297 P CA -0.174 62.565 63.100 -0.602 0.000 0.771 297 P CB 0.116 30.982 31.700 -1.390 0.000 0.858 298 F N 1.988 121.770 119.950 -0.279 0.000 2.502 298 F HA -0.035 4.493 4.527 0.001 0.000 0.298 298 F C 1.593 177.292 175.800 -0.169 0.000 1.111 298 F CA 0.159 58.056 58.000 -0.172 0.000 1.445 298 F CB -1.379 37.581 39.000 -0.066 0.000 1.081 298 F HN 0.173 nan 8.300 nan 0.000 0.558 299 F N 0.718 120.307 119.950 -0.601 0.000 2.333 299 F HA 0.084 4.612 4.527 0.001 0.000 0.300 299 F C 2.141 177.815 175.800 -0.210 0.000 1.083 299 F CA 0.543 58.279 58.000 -0.440 0.000 1.395 299 F CB -1.112 37.514 39.000 -0.624 0.000 1.056 299 F HN -0.113 nan 8.300 nan 0.000 0.529 300 R N 0.414 120.675 120.500 -0.400 0.000 2.081 300 R HA -0.093 4.248 4.340 0.001 0.000 0.235 300 R C 2.151 178.412 176.300 -0.067 0.000 1.131 300 R CA 1.909 57.911 56.100 -0.164 0.000 0.960 300 R CB -0.884 29.268 30.300 -0.246 0.000 0.856 300 R HN 0.349 nan 8.270 nan 0.000 0.436 301 T N 1.501 116.014 114.554 -0.068 0.000 2.737 301 T HA -0.043 4.308 4.350 0.001 0.000 0.265 301 T C 1.825 176.509 174.700 -0.026 0.000 1.038 301 T CA 0.904 62.992 62.100 -0.021 0.000 1.144 301 T CB -0.028 68.852 68.868 0.019 0.000 0.866 301 T HN 0.136 nan 8.240 nan 0.000 0.434 302 L N 0.127 121.331 121.223 -0.032 0.000 2.240 302 L HA 0.196 4.536 4.340 0.001 0.000 0.211 302 L C 1.612 178.434 176.870 -0.080 0.000 1.106 302 L CA 0.236 55.008 54.840 -0.113 0.000 0.793 302 L CB -0.515 41.446 42.059 -0.164 0.000 0.927 302 L HN 0.247 nan 8.230 nan 0.000 0.446 303 G N -1.315 107.484 108.800 -0.003 0.000 2.705 303 G HA2 0.406 4.367 3.960 0.001 0.000 0.299 303 G HA3 0.406 4.367 3.960 0.001 0.000 0.299 303 G C -1.311 173.607 174.900 0.031 0.000 1.315 303 G CA -0.404 44.711 45.100 0.026 0.000 1.045 303 G HN -0.086 nan 8.290 nan 0.000 0.517 304 D N -0.418 120.008 120.400 0.042 0.000 2.601 304 D HA 0.396 5.037 4.640 0.001 0.000 0.230 304 D C -2.597 173.755 176.300 0.087 0.000 1.106 304 D CA -0.924 53.108 54.000 0.053 0.000 0.873 304 D CB 2.192 43.022 40.800 0.051 0.000 1.515 304 D HN -0.018 nan 8.370 nan 0.000 0.468 305 P HA 0.017 nan 4.420 nan 0.000 0.266 305 P C -1.014 176.377 177.300 0.152 0.000 1.195 305 P CA 0.273 63.427 63.100 0.090 0.000 0.768 305 P CB 0.175 31.902 31.700 0.044 0.000 0.838 306 Y N 2.048 122.330 120.300 -0.029 0.000 2.373 306 Y HA 0.215 4.765 4.550 0.001 0.000 0.336 306 Y C 1.009 176.853 175.900 -0.092 0.000 0.979 306 Y CA -0.513 57.559 58.100 -0.046 0.000 1.080 306 Y CB 1.560 39.997 38.460 -0.039 0.000 1.190 306 Y HN 0.316 nan 8.280 nan 0.000 0.446 307 E N 3.158 123.068 120.200 -0.483 0.000 2.285 307 E HA 0.076 4.427 4.350 0.001 0.000 0.194 307 E C 0.904 177.141 176.600 -0.604 0.000 0.997 307 E CA 0.613 56.757 56.400 -0.427 0.000 0.845 307 E CB 0.038 29.580 29.700 -0.264 0.000 0.782 307 E HN 0.838 nan 8.360 nan 0.000 0.491 308 G N -0.262 107.898 108.800 -1.067 0.000 2.667 308 G HA2 0.026 3.986 3.960 0.001 0.000 0.250 308 G HA3 0.026 3.986 3.960 0.001 0.000 0.250 308 G C -0.176 174.526 174.900 -0.328 0.000 1.212 308 G CA -0.209 44.502 45.100 -0.648 0.000 0.874 308 G HN 0.241 nan 8.290 nan 0.000 0.561 309 H N -1.058 118.028 119.070 0.026 0.000 2.923 309 H HA 0.425 4.982 4.556 0.001 0.000 0.268 309 H C 0.126 175.500 175.328 0.076 0.000 1.148 309 H CA -0.282 55.806 56.048 0.067 0.000 1.146 309 H CB 0.594 30.367 29.762 0.018 0.000 1.607 309 H HN 0.314 nan 8.280 nan 0.000 0.566 310 I N 0.455 121.129 120.570 0.172 0.000 2.994 310 I HA 0.251 4.422 4.170 0.001 0.000 0.306 310 I C -0.858 175.282 176.117 0.038 0.000 1.195 310 I CA -1.753 59.559 61.300 0.020 0.000 1.001 310 I CB 1.560 39.472 38.000 -0.147 0.000 1.244 310 I HN -0.032 nan 8.210 nan 0.000 0.437 311 F N 4.961 124.961 119.950 0.083 0.000 2.563 311 F HA 0.540 5.068 4.527 0.001 0.000 0.363 311 F C -2.298 173.514 175.800 0.021 0.000 1.123 311 F CA -1.649 56.328 58.000 -0.037 0.000 1.307 311 F CB -1.088 37.858 39.000 -0.090 0.000 1.115 311 F HN 0.140 nan 8.300 nan 0.000 0.592 312 P HA 0.180 nan 4.420 nan 0.000 0.279 312 P C -0.011 177.415 177.300 0.210 0.000 1.276 312 P CA -0.585 62.617 63.100 0.171 0.000 0.801 312 P CB 1.351 33.130 31.700 0.131 0.000 1.127 313 C N -1.054 118.334 119.300 0.148 0.000 2.453 313 C HA -0.008 4.453 4.460 0.001 0.000 0.277 313 C C 1.133 176.176 174.990 0.089 0.000 1.262 313 C CA 0.720 59.816 59.018 0.129 0.000 1.718 313 C CB -1.111 26.681 27.740 0.088 0.000 2.031 313 C HN 0.508 nan 8.230 nan 0.000 0.480 314 E N 1.825 122.064 120.200 0.066 0.000 2.200 314 E HA 0.315 4.666 4.350 0.001 0.000 0.283 314 E C -2.203 174.408 176.600 0.019 0.000 1.015 314 E CA -1.958 54.466 56.400 0.039 0.000 0.819 314 E CB 0.211 29.933 29.700 0.037 0.000 1.081 314 E HN 0.400 nan 8.360 nan 0.000 0.397 315 P HA 0.029 nan 4.420 nan 0.000 0.274 315 P C -0.176 177.109 177.300 -0.025 0.000 1.231 315 P CA -0.385 62.697 63.100 -0.030 0.000 0.790 315 P CB 0.935 32.614 31.700 -0.035 0.000 0.951 316 Q N 1.273 121.045 119.800 -0.047 0.000 2.306 316 Q HA 0.381 4.722 4.340 0.001 0.000 0.241 316 Q C -0.792 175.189 176.000 -0.031 0.000 0.948 316 Q CA -0.526 55.256 55.803 -0.035 0.000 0.886 316 Q CB 1.090 29.795 28.738 -0.056 0.000 1.227 316 Q HN 0.543 nan 8.270 nan 0.000 0.457 317 A N 4.682 127.492 122.820 -0.018 0.000 2.354 317 A HA 0.334 4.655 4.320 0.001 0.000 0.281 317 A C -0.031 177.525 177.584 -0.046 0.000 1.174 317 A CA -0.449 51.581 52.037 -0.011 0.000 0.828 317 A CB 0.000 19.005 19.000 0.008 0.000 1.099 317 A HN 0.799 nan 8.150 nan 0.000 0.516 318 L N 3.289 124.466 121.223 -0.077 0.000 2.455 318 L HA 0.130 4.471 4.340 0.001 0.000 0.272 318 L C 0.640 177.342 176.870 -0.280 0.000 1.174 318 L CA -0.142 54.555 54.840 -0.240 0.000 0.869 318 L CB 0.337 42.160 42.059 -0.394 0.000 1.130 318 L HN 0.609 nan 8.230 nan 0.000 0.474 319 R N 4.122 124.447 120.500 -0.292 0.000 3.956 319 R HA 0.114 4.455 4.340 0.001 0.000 0.237 319 R C 0.501 176.703 176.300 -0.163 0.000 1.552 319 R CA -0.144 55.864 56.100 -0.154 0.000 1.529 319 R CB -0.484 29.767 30.300 -0.082 0.000 1.376 319 R HN 0.532 nan 8.270 nan 0.000 0.733 320 F N 1.001 120.961 119.950 0.017 0.000 2.365 320 F HA -0.170 4.358 4.527 0.001 0.000 0.300 320 F C 1.808 177.606 175.800 -0.004 0.000 1.090 320 F CA 1.052 59.055 58.000 0.005 0.000 1.408 320 F CB -0.104 38.889 39.000 -0.012 0.000 1.060 320 F HN 0.265 nan 8.300 nan 0.000 0.534 321 D N 0.595 121.086 120.400 0.151 0.000 2.149 321 D HA -0.226 4.415 4.640 0.001 0.000 0.198 321 D C 1.751 178.084 176.300 0.055 0.000 0.990 321 D CA 1.247 55.297 54.000 0.084 0.000 0.839 321 D CB -0.894 39.940 40.800 0.055 0.000 0.948 321 D HN 0.266 nan 8.370 nan 0.000 0.460 322 R N 0.092 120.615 120.500 0.038 0.000 2.316 322 R HA 0.096 4.437 4.340 0.001 0.000 0.202 322 R C 2.192 178.511 176.300 0.030 0.000 1.029 322 R CA 0.120 56.234 56.100 0.023 0.000 1.018 322 R CB -0.221 30.083 30.300 0.006 0.000 0.888 322 R HN 0.175 nan 8.270 nan 0.000 0.471 323 I N 0.760 121.361 120.570 0.052 0.000 2.202 323 I HA -0.187 3.983 4.170 0.001 0.000 0.242 323 I C 3.019 179.152 176.117 0.027 0.000 1.091 323 I CA 1.448 62.777 61.300 0.049 0.000 1.368 323 I CB -1.122 36.929 38.000 0.086 0.000 1.058 323 I HN 0.384 nan 8.210 nan 0.000 0.410 324 L N -0.702 120.536 121.223 0.025 0.000 2.042 324 L HA -0.273 4.068 4.340 0.001 0.000 0.210 324 L C 2.271 179.149 176.870 0.012 0.000 1.076 324 L CA 2.746 57.593 54.840 0.013 0.000 0.749 324 L CB -1.843 40.222 42.059 0.009 0.000 0.893 324 L HN 0.479 nan 8.230 nan 0.000 0.432 325 Q N 0.258 120.067 119.800 0.015 0.000 2.096 325 Q HA -0.179 4.162 4.340 0.001 0.000 0.204 325 Q C 1.522 177.530 176.000 0.012 0.000 0.982 325 Q CA 1.847 57.657 55.803 0.012 0.000 0.850 325 Q CB -0.144 28.600 28.738 0.010 0.000 0.901 325 Q HN 0.892 nan 8.270 nan 0.000 0.422 326 N N -0.767 117.943 118.700 0.016 0.000 2.214 326 N HA 0.029 4.770 4.740 0.001 0.000 0.214 326 N C 1.112 176.639 175.510 0.028 0.000 1.132 326 N CA 0.036 53.098 53.050 0.020 0.000 0.856 326 N CB 0.178 38.676 38.487 0.018 0.000 1.020 326 N HN 0.058 nan 8.380 nan 0.000 0.509 327 I N 1.168 121.749 120.570 0.019 0.000 2.264 327 I HA -0.237 3.934 4.170 0.001 0.000 0.248 327 I C 2.048 178.183 176.117 0.030 0.000 1.111 327 I CA 1.606 62.913 61.300 0.012 0.000 1.382 327 I CB -0.675 37.321 38.000 -0.007 0.000 1.060 327 I HN 0.221 nan 8.210 nan 0.000 0.418 328 E N -0.120 120.103 120.200 0.038 0.000 2.209 328 E HA -0.072 4.279 4.350 0.001 0.000 0.196 328 E C 1.871 178.534 176.600 0.106 0.000 0.993 328 E CA 0.994 57.430 56.400 0.058 0.000 0.819 328 E CB -0.693 29.033 29.700 0.043 0.000 0.745 328 E HN 0.900 nan 8.360 nan 0.000 0.477 329 A N -0.273 122.611 122.820 0.106 0.000 2.507 329 A HA 0.463 4.784 4.320 0.001 0.000 0.270 329 A C 0.367 178.107 177.584 0.261 0.000 1.318 329 A CA -0.123 52.011 52.037 0.163 0.000 0.924 329 A CB 0.073 19.118 19.000 0.075 0.000 1.061 329 A HN 0.265 nan 8.150 nan 0.000 0.516 330 L N -0.973 120.365 121.223 0.191 0.000 2.371 330 L HA 0.433 4.774 4.340 0.001 0.000 0.262 330 L C -1.082 175.710 176.870 -0.130 0.000 1.006 330 L CA -0.855 54.051 54.840 0.109 0.000 0.818 330 L CB 2.315 44.409 42.059 0.059 0.000 1.354 330 L HN 0.116 nan 8.230 nan 0.000 0.415 331 D N 2.772 123.012 120.400 -0.266 0.000 2.551 331 D HA 0.418 5.059 4.640 0.001 0.000 0.294 331 D C -1.443 174.896 176.300 0.066 0.000 1.201 331 D CA -0.154 53.633 54.000 -0.354 0.000 0.941 331 D CB 0.559 40.920 40.800 -0.732 0.000 0.995 331 D HN 0.143 nan 8.370 nan 0.000 0.502 332 L N 1.716 122.903 121.223 -0.061 0.000 2.410 332 L HA 0.621 4.962 4.340 0.001 0.000 0.270 332 L C -1.357 175.311 176.870 -0.338 0.000 0.983 332 L CA -0.325 54.428 54.840 -0.145 0.000 0.822 332 L CB 1.630 43.518 42.059 -0.284 0.000 1.285 332 L HN 0.044 nan 8.230 nan 0.000 0.409 333 K N 3.596 123.671 120.400 -0.542 0.000 2.523 333 K HA 0.729 5.050 4.320 0.001 0.000 0.257 333 K C -1.581 174.657 176.600 -0.604 0.000 0.932 333 K CA -0.738 55.156 56.287 -0.656 0.000 0.812 333 K CB 2.793 34.731 32.500 -0.937 0.000 1.326 333 K HN 0.395 nan 8.250 nan 0.000 0.433 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 337 P CB 0.000 31.674 31.700 -0.044 0.000 0.726