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 1ydn_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEHVEIVEXA ARDGLQNEKR FVPTADKIAL INRLSDCGYA RIEATSFVSP DATA SEQUENCE KWVPQLADSR EVXAGIRRAD GVRYSVLVPN XKGYEAAAAA HADEIAVFIS DATA SEQUENCE ASEGFSKANI NCTIAESIER LSPVIGAAIN DGLAIRGYVS CVVECPYDGP DATA SEQUENCE VTPQAVASVT EQLFSLGCHE VSLGDTIGRG TPDTVAAXLD AVLAIAPAHS DATA SEQUENCE LAGHYHDTGG RALDNIRVSL EKGLRVFDAS VGGLGGCPFA PGAKGNVDTV DATA SEQUENCE AVVEXLHEXG FETGLDLDRL RSAGLFTQAL RQD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.441 177.584 -0.239 0.000 1.274 2 A CA 0.000 51.941 52.037 -0.161 0.000 0.836 2 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 3 E N 0.796 120.903 120.200 -0.155 0.000 2.316 3 E HA 0.457 4.808 4.350 0.002 0.000 0.275 3 E C -0.483 176.204 176.600 0.144 0.000 1.029 3 E CA -0.262 56.108 56.400 -0.050 0.000 0.871 3 E CB 0.289 30.133 29.700 0.240 0.000 1.022 3 E HN 0.670 nan 8.360 nan 0.000 0.418 4 H N 1.740 120.938 119.070 0.212 0.000 2.502 4 H HA 0.508 5.065 4.556 0.002 0.000 0.327 4 H C -0.701 174.703 175.328 0.127 0.000 1.099 4 H CA -1.068 55.080 56.048 0.166 0.000 1.323 4 H CB 0.915 30.730 29.762 0.088 0.000 1.450 4 H HN 0.112 nan 8.280 nan 0.000 0.502 5 V N 2.533 122.587 119.914 0.233 0.000 2.577 5 V HA 0.235 4.356 4.120 0.002 0.000 0.303 5 V C -0.080 176.084 176.094 0.118 0.000 1.042 5 V CA -0.772 61.588 62.300 0.100 0.000 0.872 5 V CB 1.698 33.495 31.823 -0.043 0.000 0.998 5 V HN 0.757 nan 8.190 nan 0.000 0.423 6 E N 3.135 123.383 120.200 0.080 0.000 2.222 6 E HA 0.685 5.036 4.350 0.002 0.000 0.272 6 E C -1.036 175.631 176.600 0.111 0.000 0.982 6 E CA -0.391 56.059 56.400 0.084 0.000 0.842 6 E CB 2.053 31.779 29.700 0.044 0.000 1.144 6 E HN 0.675 nan 8.360 nan 0.000 0.397 7 I N 2.573 123.232 120.570 0.149 0.000 2.545 7 I HA 0.449 4.620 4.170 0.002 0.000 0.292 7 I C -1.468 174.761 176.117 0.186 0.000 1.040 7 I CA -1.028 60.380 61.300 0.180 0.000 1.068 7 I CB 1.561 39.690 38.000 0.214 0.000 1.251 7 I HN 0.260 nan 8.210 nan 0.000 0.424 8 V N 6.420 126.392 119.914 0.097 0.000 2.370 8 V HA 0.346 4.467 4.120 0.002 0.000 0.279 8 V C 0.194 176.257 176.094 -0.051 0.000 1.029 8 V CA -0.465 61.850 62.300 0.025 0.000 0.870 8 V CB 1.220 33.057 31.823 0.025 0.000 0.984 8 V HN 0.756 nan 8.190 nan 0.000 0.451 12 A N -0.085 122.706 122.820 -0.049 0.000 1.902 12 A HA -0.001 4.320 4.320 0.002 0.000 0.217 12 A C 2.162 179.712 177.584 -0.056 0.000 1.181 12 A CA 2.112 54.123 52.037 -0.044 0.000 0.623 12 A CB -0.331 18.648 19.000 -0.034 0.000 0.818 12 A HN 0.380 nan 8.150 nan 0.000 0.443 13 R N -1.132 119.336 120.500 -0.053 0.000 2.013 13 R HA 0.005 4.346 4.340 0.002 0.000 0.198 13 R C 1.667 177.924 176.300 -0.072 0.000 1.407 13 R CA 1.003 57.064 56.100 -0.065 0.000 1.140 13 R CB -0.846 29.422 30.300 -0.054 0.000 1.011 13 R HN 0.364 nan 8.270 nan 0.000 0.472 14 D N 0.043 120.403 120.400 -0.066 0.000 2.158 14 D HA -0.105 4.536 4.640 0.002 0.000 0.197 14 D C 1.552 177.821 176.300 -0.052 0.000 0.995 14 D CA 1.667 55.628 54.000 -0.065 0.000 0.846 14 D CB -0.319 40.474 40.800 -0.013 0.000 0.941 14 D HN 0.477 nan 8.370 nan 0.000 0.456 15 G N 0.184 108.954 108.800 -0.051 0.000 2.424 15 G HA2 -0.181 3.780 3.960 0.002 0.000 0.214 15 G HA3 -0.181 3.780 3.960 0.002 0.000 0.214 15 G C 1.606 176.473 174.900 -0.054 0.000 1.202 15 G CA 0.386 45.455 45.100 -0.053 0.000 0.793 15 G HN 0.264 nan 8.290 nan 0.000 0.534 16 L N 0.575 121.763 121.223 -0.059 0.000 2.131 16 L HA -0.029 4.312 4.340 0.002 0.000 0.210 16 L C 2.842 179.676 176.870 -0.060 0.000 1.092 16 L CA 1.631 56.430 54.840 -0.069 0.000 0.759 16 L CB -0.709 41.296 42.059 -0.090 0.000 0.903 16 L HN 0.354 nan 8.230 nan 0.000 0.435 17 Q N -0.463 119.301 119.800 -0.059 0.000 2.124 17 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 17 Q C 0.585 176.559 176.000 -0.043 0.000 0.977 17 Q CA 1.121 56.894 55.803 -0.051 0.000 0.850 17 Q CB 0.120 28.815 28.738 -0.071 0.000 0.901 17 Q HN 0.481 nan 8.270 nan 0.000 0.429 18 N N 1.578 120.251 118.700 -0.045 0.000 2.802 18 N HA 0.075 4.816 4.740 0.002 0.000 0.288 18 N C -1.227 174.258 175.510 -0.041 0.000 1.268 18 N CA 0.239 53.264 53.050 -0.041 0.000 1.035 18 N CB 0.735 39.202 38.487 -0.033 0.000 1.353 18 N HN 0.139 nan 8.380 nan 0.000 0.522 19 E N 0.009 120.187 120.200 -0.037 0.000 2.290 19 E HA 0.206 4.557 4.350 0.002 0.000 0.274 19 E C -0.563 176.026 176.600 -0.019 0.000 0.889 19 E CA -0.509 55.871 56.400 -0.033 0.000 0.760 19 E CB 1.153 30.829 29.700 -0.039 0.000 1.206 19 E HN -0.057 nan 8.360 nan 0.000 0.419 20 K N 3.848 124.238 120.400 -0.017 0.000 3.025 20 K HA 0.129 4.450 4.320 0.002 0.000 0.260 20 K C 0.136 176.744 176.600 0.014 0.000 1.023 20 K CA 0.094 56.378 56.287 -0.005 0.000 1.194 20 K CB -0.522 31.970 32.500 -0.013 0.000 1.094 20 K HN 0.349 nan 8.250 nan 0.000 0.460 21 R N -1.116 119.400 120.500 0.026 0.000 2.692 21 R HA 0.311 4.652 4.340 0.002 0.000 0.269 21 R C -1.672 174.687 176.300 0.097 0.000 1.030 21 R CA -0.949 55.185 56.100 0.058 0.000 0.882 21 R CB 0.571 30.887 30.300 0.027 0.000 1.250 21 R HN -0.034 nan 8.270 nan 0.000 0.465 22 F N 2.357 122.298 119.950 -0.016 0.000 2.385 22 F HA 0.459 4.987 4.527 0.001 0.000 0.360 22 F C -0.739 175.053 175.800 -0.014 0.000 1.122 22 F CA -0.675 57.317 58.000 -0.013 0.000 1.090 22 F CB 1.471 40.466 39.000 -0.009 0.000 1.150 22 F HN 0.274 nan 8.300 nan 0.000 0.472 23 V N 8.423 127.986 119.914 -0.584 0.000 2.488 23 V HA 0.228 4.349 4.120 0.002 0.000 0.277 23 V C -1.951 173.777 176.094 -0.611 0.000 1.046 23 V CA -1.773 60.272 62.300 -0.425 0.000 0.986 23 V CB 0.628 32.272 31.823 -0.299 0.000 0.989 23 V HN 0.676 nan 8.190 nan 0.000 0.475 24 P HA 0.018 nan 4.420 nan 0.000 0.264 24 P C 1.130 178.368 177.300 -0.105 0.000 1.179 24 P CA 0.447 63.522 63.100 -0.042 0.000 0.763 24 P CB 0.393 32.112 31.700 0.031 0.000 0.806 25 T N 2.218 116.771 114.554 -0.001 0.000 2.699 25 T HA -0.251 4.100 4.350 0.002 0.000 0.268 25 T C 1.765 176.465 174.700 -0.001 0.000 1.036 25 T CA 2.074 64.171 62.100 -0.005 0.000 1.147 25 T CB -0.634 68.279 68.868 0.075 0.000 0.862 25 T HN 0.482 nan 8.240 nan 0.000 0.446 26 A N 1.802 124.637 122.820 0.026 0.000 1.933 26 A HA -0.161 4.160 4.320 0.002 0.000 0.218 26 A C 2.104 179.719 177.584 0.050 0.000 1.175 26 A CA 1.739 53.797 52.037 0.034 0.000 0.628 26 A CB -0.531 18.495 19.000 0.043 0.000 0.814 26 A HN 0.364 nan 8.150 nan 0.000 0.444 27 D N -0.323 120.105 120.400 0.046 0.000 2.149 27 D HA -0.069 4.572 4.640 0.002 0.000 0.201 27 D C 1.924 178.293 176.300 0.115 0.000 0.972 27 D CA 1.082 55.146 54.000 0.105 0.000 0.835 27 D CB -0.215 40.599 40.800 0.025 0.000 0.966 27 D HN 0.484 nan 8.370 nan 0.000 0.476 28 K N 0.425 120.829 120.400 0.006 0.000 2.026 28 K HA -0.039 4.282 4.320 0.002 0.000 0.208 28 K C 2.307 178.908 176.600 0.001 0.000 1.048 28 K CA 0.654 56.932 56.287 -0.016 0.000 0.929 28 K CB -0.044 32.404 32.500 -0.087 0.000 0.713 28 K HN 0.167 nan 8.250 nan 0.000 0.439 29 I N 1.107 121.673 120.570 -0.006 0.000 2.226 29 I HA -0.275 3.896 4.170 0.002 0.000 0.245 29 I C 2.544 178.643 176.117 -0.031 0.000 1.100 29 I CA 1.109 62.396 61.300 -0.021 0.000 1.374 29 I CB -0.438 37.551 38.000 -0.017 0.000 1.057 29 I HN 0.149 nan 8.210 nan 0.000 0.413 30 A N 0.723 123.539 122.820 -0.007 0.000 1.933 30 A HA -0.186 4.135 4.320 0.002 0.000 0.218 30 A C 2.378 179.803 177.584 -0.264 0.000 1.175 30 A CA 1.303 53.287 52.037 -0.088 0.000 0.628 30 A CB -0.774 18.248 19.000 0.036 0.000 0.814 30 A HN 0.455 nan 8.150 nan 0.000 0.444 31 L N -0.554 120.601 121.223 -0.114 0.000 2.083 31 L HA -0.118 4.223 4.340 0.002 0.000 0.209 31 L C 2.291 179.106 176.870 -0.092 0.000 1.083 31 L CA 1.388 56.152 54.840 -0.127 0.000 0.752 31 L CB -0.192 41.964 42.059 0.161 0.000 0.899 31 L HN 0.423 nan 8.230 nan 0.000 0.433 32 I N -0.317 120.227 120.570 -0.042 0.000 2.353 32 I HA -0.276 3.895 4.170 0.002 0.000 0.248 32 I C 1.945 178.071 176.117 0.016 0.000 1.119 32 I CA 1.380 62.681 61.300 0.002 0.000 1.417 32 I CB -0.415 37.590 38.000 0.008 0.000 1.078 32 I HN 0.366 nan 8.210 nan 0.000 0.421 33 N N 0.630 119.307 118.700 -0.038 0.000 2.166 33 N HA -0.162 4.579 4.740 0.002 0.000 0.186 33 N C 1.943 177.432 175.510 -0.034 0.000 1.019 33 N CA 0.903 53.936 53.050 -0.030 0.000 0.856 33 N CB -0.015 38.434 38.487 -0.064 0.000 0.993 33 N HN 0.289 nan 8.380 nan 0.000 0.426 34 R N 0.782 121.218 120.500 -0.107 0.000 2.066 34 R HA 0.021 4.362 4.340 0.002 0.000 0.232 34 R C 2.197 178.505 176.300 0.013 0.000 1.131 34 R CA 0.816 56.857 56.100 -0.098 0.000 0.955 34 R CB -0.329 29.836 30.300 -0.225 0.000 0.851 34 R HN 0.200 nan 8.270 nan 0.000 0.432 35 L N 0.315 121.571 121.223 0.055 0.000 2.079 35 L HA -0.188 4.153 4.340 0.002 0.000 0.210 35 L C 2.198 179.228 176.870 0.266 0.000 1.081 35 L CA 1.158 56.117 54.840 0.199 0.000 0.752 35 L CB -0.478 41.645 42.059 0.106 0.000 0.896 35 L HN 0.166 nan 8.230 nan 0.000 0.433 36 S N -0.536 115.274 115.700 0.183 0.000 2.442 36 S HA -0.146 4.325 4.470 0.002 0.000 0.236 36 S C 1.106 175.785 174.600 0.131 0.000 1.007 36 S CA 1.110 59.426 58.200 0.194 0.000 0.965 36 S CB -0.214 63.129 63.200 0.239 0.000 0.773 36 S HN 0.428 nan 8.310 nan 0.000 0.504 37 D N -0.191 120.262 120.400 0.088 0.000 2.328 37 D HA 0.199 4.840 4.640 0.002 0.000 0.221 37 D C 0.912 177.221 176.300 0.016 0.000 1.072 37 D CA 0.045 54.070 54.000 0.042 0.000 0.850 37 D CB -0.090 40.721 40.800 0.019 0.000 0.922 37 D HN 0.338 nan 8.370 nan 0.000 0.516 38 C N -0.625 118.687 119.300 0.020 0.000 2.533 38 C HA 0.362 4.823 4.460 0.002 0.000 0.272 38 C C 1.912 176.779 174.990 -0.206 0.000 1.371 38 C CA 0.675 59.630 59.018 -0.104 0.000 1.758 38 C CB -0.315 27.334 27.740 -0.152 0.000 1.972 38 C HN 0.556 nan 8.230 nan 0.000 0.522 39 G N -1.386 107.329 108.800 -0.141 0.000 2.183 39 G HA2 -0.159 3.802 3.960 0.002 0.000 0.168 39 G HA3 -0.159 3.802 3.960 0.002 0.000 0.168 39 G C -0.168 174.667 174.900 -0.108 0.000 1.008 39 G CA -0.507 44.522 45.100 -0.120 0.000 0.677 39 G HN 0.414 nan 8.290 nan 0.000 0.498 40 Y N 0.299 120.594 120.300 -0.010 0.000 2.457 40 Y HA 0.429 4.980 4.550 0.002 0.000 0.341 40 Y C 1.686 177.554 175.900 -0.052 0.000 1.240 40 Y CA 0.783 58.869 58.100 -0.025 0.000 1.437 40 Y CB 0.998 39.436 38.460 -0.038 0.000 1.328 40 Y HN 0.179 nan 8.280 nan 0.000 0.588 41 A N 2.800 125.696 122.820 0.126 0.000 2.014 41 A HA 0.222 4.543 4.320 0.002 0.000 0.210 41 A C 0.660 178.230 177.584 -0.024 0.000 1.188 41 A CA 0.325 52.380 52.037 0.030 0.000 0.731 41 A CB 0.211 19.227 19.000 0.027 0.000 0.858 41 A HN 0.685 nan 8.150 nan 0.000 0.464 42 R N -0.782 119.717 120.500 -0.001 0.000 2.686 42 R HA 0.746 5.087 4.340 0.002 0.000 0.283 42 R C -1.741 174.483 176.300 -0.126 0.000 0.978 42 R CA -0.391 55.668 56.100 -0.069 0.000 0.897 42 R CB 1.841 32.135 30.300 -0.011 0.000 1.192 42 R HN 0.209 nan 8.270 nan 0.000 0.457 43 I N 1.056 121.520 120.570 -0.177 0.000 2.571 43 I HA 0.169 4.340 4.170 0.002 0.000 0.289 43 I C -0.518 175.578 176.117 -0.033 0.000 1.115 43 I CA -0.551 60.646 61.300 -0.172 0.000 1.045 43 I CB 2.791 40.678 38.000 -0.188 0.000 1.238 43 I HN 0.529 nan 8.210 nan 0.000 0.424 44 E N 4.554 124.748 120.200 -0.011 0.000 1.963 44 E HA 0.372 4.723 4.350 0.002 0.000 0.274 44 E C 0.801 177.426 176.600 0.042 0.000 1.061 44 E CA -0.076 56.356 56.400 0.053 0.000 0.847 44 E CB 1.193 30.942 29.700 0.081 0.000 1.083 44 E HN 0.784 nan 8.360 nan 0.000 0.402 45 A N 3.608 126.480 122.820 0.087 0.000 1.902 45 A HA -0.059 4.262 4.320 0.002 0.000 0.217 45 A C 1.279 178.844 177.584 -0.032 0.000 1.181 45 A CA 1.655 53.726 52.037 0.057 0.000 0.623 45 A CB 0.144 19.203 19.000 0.100 0.000 0.818 45 A HN 0.599 nan 8.150 nan 0.000 0.443 46 T N -3.452 111.061 114.554 -0.068 0.000 2.658 46 T HA 0.468 4.819 4.350 0.002 0.000 0.306 46 T C -1.583 173.004 174.700 -0.188 0.000 1.544 46 T CA 0.325 62.328 62.100 -0.161 0.000 0.991 46 T CB 0.907 69.612 68.868 -0.271 0.000 1.774 46 T HN 0.485 nan 8.240 nan 0.000 0.479 47 S N -0.212 115.328 115.700 -0.267 0.000 2.541 47 S HA 0.711 5.182 4.470 0.002 0.000 0.280 47 S C -1.500 172.924 174.600 -0.294 0.000 1.112 47 S CA -0.485 57.604 58.200 -0.185 0.000 0.925 47 S CB 0.757 63.905 63.200 -0.088 0.000 1.067 47 S HN 0.475 nan 8.310 nan 0.000 0.479 48 F N 3.496 123.491 119.950 0.074 0.000 2.899 48 F HA 0.371 4.898 4.527 0.001 0.000 0.308 48 F C 0.356 176.205 175.800 0.082 0.000 1.221 48 F CA -0.312 57.728 58.000 0.066 0.000 1.265 48 F CB 0.804 39.838 39.000 0.057 0.000 1.253 48 F HN 0.348 nan 8.300 nan 0.000 0.534 49 V N 0.058 120.082 119.914 0.184 0.000 2.732 49 V HA 0.472 4.593 4.120 0.002 0.000 0.310 49 V C 0.472 176.647 176.094 0.135 0.000 1.053 49 V CA -0.706 61.702 62.300 0.180 0.000 0.957 49 V CB 1.901 33.834 31.823 0.183 0.000 1.018 49 V HN 0.284 nan 8.190 nan 0.000 0.452 50 S N 5.731 121.486 115.700 0.091 0.000 3.116 50 S HA 0.024 4.495 4.470 0.002 0.000 0.367 50 S C -1.513 173.130 174.600 0.072 0.000 1.202 50 S CA 0.371 58.577 58.200 0.011 0.000 1.018 50 S CB 0.348 63.435 63.200 -0.188 0.000 0.726 50 S HN 0.773 nan 8.310 nan 0.000 0.506 51 P HA -0.033 nan 4.420 nan 0.000 0.225 51 P C 1.078 178.424 177.300 0.076 0.000 1.148 51 P CA 0.762 63.902 63.100 0.067 0.000 0.779 51 P CB 0.180 31.906 31.700 0.043 0.000 0.780 52 K N -2.244 118.194 120.400 0.063 0.000 2.243 52 K HA -0.006 4.315 4.320 0.002 0.000 0.201 52 K C 1.455 178.216 176.600 0.269 0.000 1.051 52 K CA 0.836 57.185 56.287 0.102 0.000 0.970 52 K CB -0.449 32.071 32.500 0.034 0.000 0.755 52 K HN 0.266 nan 8.250 nan 0.000 0.465 53 W N 0.363 121.673 121.300 0.017 0.000 2.942 53 W HA 0.126 4.786 4.660 0.000 0.000 0.263 53 W C 0.467 176.989 176.519 0.005 0.000 1.296 53 W CA -0.188 57.164 57.345 0.012 0.000 1.504 53 W CB 0.359 29.833 29.460 0.024 0.000 1.096 53 W HN -0.315 nan 8.180 nan 0.000 0.639 54 V N 3.209 123.256 119.914 0.221 0.000 2.944 54 V HA 0.198 4.319 4.120 0.002 0.000 0.259 54 V C -1.650 174.512 176.094 0.113 0.000 0.849 54 V CA -1.184 61.189 62.300 0.123 0.000 0.976 54 V CB 1.384 33.260 31.823 0.088 0.000 0.997 54 V HN -0.248 nan 8.190 nan 0.000 0.498 55 P HA -0.146 nan 4.420 nan 0.000 0.222 55 P C 1.113 178.549 177.300 0.227 0.000 1.147 55 P CA 1.079 64.252 63.100 0.121 0.000 0.790 55 P CB 0.499 32.244 31.700 0.075 0.000 0.780 56 Q N 0.043 119.959 119.800 0.193 0.000 2.197 56 Q HA -0.075 4.266 4.340 0.002 0.000 0.207 56 Q C 1.725 177.801 176.000 0.127 0.000 0.984 56 Q CA 1.256 57.176 55.803 0.196 0.000 0.869 56 Q CB -0.680 28.089 28.738 0.053 0.000 0.906 56 Q HN 0.343 nan 8.270 nan 0.000 0.426 57 L N -1.051 120.230 121.223 0.096 0.000 2.965 57 L HA 0.404 4.745 4.340 0.002 0.000 0.254 57 L C 1.281 178.191 176.870 0.067 0.000 1.220 57 L CA -0.152 54.706 54.840 0.029 0.000 1.023 57 L CB 0.066 42.096 42.059 -0.048 0.000 1.355 57 L HN 0.060 nan 8.230 nan 0.000 0.545 58 A N 0.674 123.594 122.820 0.167 0.000 2.131 58 A HA -0.192 4.129 4.320 0.002 0.000 0.220 58 A C 1.483 179.143 177.584 0.127 0.000 1.158 58 A CA 1.657 53.771 52.037 0.129 0.000 0.665 58 A CB -0.377 18.686 19.000 0.106 0.000 0.795 58 A HN 0.593 nan 8.150 nan 0.000 0.460 59 D N -0.255 120.247 120.400 0.170 0.000 2.434 59 D HA 0.022 4.663 4.640 0.002 0.000 0.232 59 D C 1.327 177.647 176.300 0.033 0.000 1.166 59 D CA 0.673 54.750 54.000 0.129 0.000 0.830 59 D CB -0.811 40.108 40.800 0.199 0.000 0.960 59 D HN 0.391 nan 8.370 nan 0.000 0.497 60 S N 0.113 115.787 115.700 -0.043 0.000 2.400 60 S HA -0.282 4.189 4.470 0.002 0.000 0.232 60 S C 1.967 176.505 174.600 -0.104 0.000 1.025 60 S CA 0.681 58.743 58.200 -0.230 0.000 0.993 60 S CB -0.345 62.485 63.200 -0.617 0.000 0.808 60 S HN 0.306 nan 8.310 nan 0.000 0.478 61 R N 1.377 121.952 120.500 0.124 0.000 2.062 61 R HA -0.061 4.280 4.340 0.002 0.000 0.229 61 R C 2.332 178.707 176.300 0.125 0.000 1.128 61 R CA 1.543 57.789 56.100 0.243 0.000 0.960 61 R CB -0.156 30.286 30.300 0.237 0.000 0.855 61 R HN 0.542 nan 8.270 nan 0.000 0.432 62 E N 0.450 120.699 120.200 0.082 0.000 2.072 62 E HA -0.083 4.268 4.350 0.002 0.000 0.191 62 E C 1.370 177.988 176.600 0.031 0.000 0.985 62 E CA 0.486 56.919 56.400 0.056 0.000 0.801 62 E CB -0.774 28.960 29.700 0.057 0.000 0.750 62 E HN 0.112 nan 8.360 nan 0.000 0.452 66 G N 0.056 108.845 108.800 -0.018 0.000 2.603 66 G HA2 0.312 4.273 3.960 0.002 0.000 0.214 66 G HA3 0.312 4.273 3.960 0.002 0.000 0.214 66 G C 0.705 175.570 174.900 -0.057 0.000 1.140 66 G CA 0.541 45.624 45.100 -0.028 0.000 0.800 66 G HN 0.307 nan 8.290 nan 0.000 0.533 67 I N 1.409 121.923 120.570 -0.093 0.000 2.892 67 I HA 0.166 4.337 4.170 0.002 0.000 0.287 67 I C 0.645 176.661 176.117 -0.168 0.000 1.205 67 I CA -0.389 60.820 61.300 -0.152 0.000 1.409 67 I CB 0.752 38.597 38.000 -0.259 0.000 1.367 67 I HN 0.295 nan 8.210 nan 0.000 0.597 68 R N 5.094 125.502 120.500 -0.154 0.000 2.407 68 R HA 0.500 4.841 4.340 0.002 0.000 0.303 68 R C -0.728 175.482 176.300 -0.150 0.000 0.981 68 R CA -0.675 55.358 56.100 -0.111 0.000 0.905 68 R CB 0.811 31.083 30.300 -0.046 0.000 1.099 68 R HN 0.285 nan 8.270 nan 0.000 0.459 69 R N 2.967 123.411 120.500 -0.093 0.000 2.235 69 R HA 0.207 4.548 4.340 0.002 0.000 0.338 69 R C 0.390 176.776 176.300 0.143 0.000 1.087 69 R CA -0.002 56.114 56.100 0.026 0.000 0.948 69 R CB 1.020 31.339 30.300 0.031 0.000 1.099 69 R HN 0.955 nan 8.270 nan 0.000 0.483 70 A N 1.994 124.967 122.820 0.255 0.000 2.186 70 A HA -0.197 4.124 4.320 0.002 0.000 0.219 70 A C 1.214 178.869 177.584 0.119 0.000 1.159 70 A CA 1.306 53.439 52.037 0.160 0.000 0.680 70 A CB -0.298 18.799 19.000 0.162 0.000 0.787 70 A HN 0.868 nan 8.150 nan 0.000 0.467 71 D N -3.243 117.246 120.400 0.148 0.000 2.614 71 D HA -0.207 4.434 4.640 0.002 0.000 0.182 71 D C 1.127 177.465 176.300 0.064 0.000 1.067 71 D CA 1.713 55.770 54.000 0.096 0.000 1.053 71 D CB -1.440 39.395 40.800 0.059 0.000 1.117 71 D HN 0.593 nan 8.370 nan 0.000 0.438 72 G N -0.221 108.611 108.800 0.053 0.000 3.277 72 G HA2 0.425 4.386 3.960 0.002 0.000 0.243 72 G HA3 0.425 4.386 3.960 0.002 0.000 0.243 72 G C 0.268 175.164 174.900 -0.006 0.000 1.107 72 G CA 0.475 45.589 45.100 0.023 0.000 0.771 72 G HN 0.256 nan 8.290 nan 0.000 0.544 73 V N 0.326 120.223 119.914 -0.029 0.000 2.604 73 V HA 0.504 4.625 4.120 0.002 0.000 0.305 73 V C -0.499 175.415 176.094 -0.298 0.000 1.043 73 V CA -1.146 61.043 62.300 -0.185 0.000 0.888 73 V CB 1.914 33.557 31.823 -0.300 0.000 0.995 73 V HN 0.140 nan 8.190 nan 0.000 0.429 74 R N 2.962 123.294 120.500 -0.279 0.000 2.229 74 R HA 0.509 4.850 4.340 0.002 0.000 0.328 74 R C -1.471 174.650 176.300 -0.299 0.000 1.009 74 R CA -0.205 55.788 56.100 -0.179 0.000 0.864 74 R CB 0.675 30.939 30.300 -0.060 0.000 1.085 74 R HN 0.618 nan 8.270 nan 0.000 0.453 75 Y N 1.403 121.734 120.300 0.052 0.000 2.353 75 Y HA 0.283 4.834 4.550 0.002 0.000 0.340 75 Y C 0.555 176.497 175.900 0.071 0.000 0.972 75 Y CA -0.483 57.647 58.100 0.050 0.000 1.157 75 Y CB 1.311 39.799 38.460 0.047 0.000 1.157 75 Y HN 0.583 nan 8.280 nan 0.000 0.495 76 S N 2.243 118.044 115.700 0.168 0.000 2.681 76 S HA 0.851 5.322 4.470 0.002 0.000 0.299 76 S C -0.922 173.777 174.600 0.165 0.000 1.113 76 S CA -0.798 57.500 58.200 0.163 0.000 1.013 76 S CB 2.085 65.366 63.200 0.135 0.000 1.076 76 S HN 0.503 nan 8.310 nan 0.000 0.534 77 V N 1.213 121.239 119.914 0.187 0.000 2.925 77 V HA 0.619 4.740 4.120 0.002 0.000 0.311 77 V C -1.235 174.986 176.094 0.212 0.000 1.104 77 V CA -1.105 61.296 62.300 0.168 0.000 0.954 77 V CB 1.933 33.886 31.823 0.218 0.000 1.022 77 V HN 1.026 nan 8.190 nan 0.000 0.427 78 L N 6.138 127.464 121.223 0.171 0.000 2.380 78 L HA 0.639 4.980 4.340 0.002 0.000 0.273 78 L C -0.634 176.403 176.870 0.278 0.000 1.138 78 L CA 0.580 55.550 54.840 0.216 0.000 0.832 78 L CB 1.398 43.512 42.059 0.093 0.000 1.124 78 L HN 0.525 nan 8.230 nan 0.000 0.454 79 V N 7.433 127.552 119.914 0.342 0.000 2.443 79 V HA 0.400 4.521 4.120 0.002 0.000 0.293 79 V C -1.678 174.641 176.094 0.375 0.000 1.021 79 V CA -0.668 61.840 62.300 0.347 0.000 0.848 79 V CB 1.614 33.631 31.823 0.323 0.000 0.998 79 V HN 0.789 nan 8.190 nan 0.000 0.424 80 P HA 0.052 nan 4.420 nan 0.000 0.230 80 P C -0.131 177.256 177.300 0.144 0.000 1.168 80 P CA 0.830 64.146 63.100 0.360 0.000 0.793 80 P CB 0.604 32.553 31.700 0.415 0.000 0.851 84 G N 0.526 109.367 108.800 0.068 0.000 2.408 84 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 84 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 84 G C 1.350 176.273 174.900 0.037 0.000 1.150 84 G CA 1.186 46.342 45.100 0.093 0.000 0.776 84 G HN 0.228 nan 8.290 nan 0.000 0.542 85 Y N 1.594 121.891 120.300 -0.005 0.000 2.181 85 Y HA -0.097 4.455 4.550 0.004 0.000 0.288 85 Y C 2.719 178.561 175.900 -0.096 0.000 1.146 85 Y CA 1.786 59.876 58.100 -0.018 0.000 1.164 85 Y CB -0.005 38.456 38.460 0.002 0.000 0.982 85 Y HN 0.158 nan 8.280 nan 0.000 0.515 86 E N 0.256 120.310 120.200 -0.243 0.000 2.051 86 E HA -0.217 4.135 4.350 0.002 0.000 0.192 86 E C 2.441 178.775 176.600 -0.443 0.000 0.991 86 E CA 1.242 57.442 56.400 -0.334 0.000 0.799 86 E CB -0.718 28.885 29.700 -0.162 0.000 0.748 86 E HN 0.555 nan 8.360 nan 0.000 0.449 87 A N 1.401 123.923 122.820 -0.497 0.000 1.902 87 A HA -0.103 4.218 4.320 0.002 0.000 0.217 87 A C 2.417 179.365 177.584 -1.059 0.000 1.181 87 A CA 2.110 53.660 52.037 -0.811 0.000 0.623 87 A CB -0.554 17.810 19.000 -1.059 0.000 0.818 87 A HN 0.272 nan 8.150 nan 0.000 0.443 88 A N -0.226 122.088 122.820 -0.844 0.000 1.933 88 A HA 0.175 4.496 4.320 0.002 0.000 0.218 88 A C 2.464 179.854 177.584 -0.323 0.000 1.175 88 A CA 2.002 53.821 52.037 -0.364 0.000 0.628 88 A CB -0.894 18.095 19.000 -0.019 0.000 0.814 88 A HN 1.041 nan 8.150 nan 0.000 0.444 89 A N -0.362 122.146 122.820 -0.520 0.000 1.968 89 A HA 0.262 4.583 4.320 0.002 0.000 0.217 89 A C 2.421 179.756 177.584 -0.415 0.000 1.169 89 A CA 1.737 53.500 52.037 -0.458 0.000 0.638 89 A CB -0.778 17.867 19.000 -0.591 0.000 0.812 89 A HN 0.967 nan 8.150 nan 0.000 0.446 90 A N -0.255 122.311 122.820 -0.423 0.000 1.929 90 A HA 0.305 4.626 4.320 0.002 0.000 0.216 90 A C 2.213 179.551 177.584 -0.411 0.000 1.176 90 A CA 1.493 53.290 52.037 -0.401 0.000 0.628 90 A CB -0.689 18.127 19.000 -0.307 0.000 0.816 90 A HN 1.026 nan 8.150 nan 0.000 0.444 91 A N -1.547 121.118 122.820 -0.258 0.000 2.252 91 A HA 0.181 4.502 4.320 0.002 0.000 0.207 91 A C 0.533 178.160 177.584 0.071 0.000 1.194 91 A CA 0.376 52.406 52.037 -0.011 0.000 0.809 91 A CB -0.711 18.428 19.000 0.231 0.000 0.814 91 A HN 0.598 nan 8.150 nan 0.000 0.482 92 H N -1.961 117.107 119.070 -0.002 0.000 2.756 92 H HA -0.189 4.368 4.556 0.002 0.000 0.315 92 H C 0.576 175.940 175.328 0.059 0.000 1.210 92 H CA 0.556 56.614 56.048 0.016 0.000 1.150 92 H CB -2.007 27.765 29.762 0.016 0.000 1.463 92 H HN 0.740 nan 8.280 nan 0.000 0.427 93 A N 0.561 123.458 122.820 0.129 0.000 2.440 93 A HA 0.169 4.490 4.320 0.002 0.000 0.251 93 A C 1.269 178.949 177.584 0.159 0.000 1.089 93 A CA -0.041 52.099 52.037 0.171 0.000 0.779 93 A CB 0.554 19.663 19.000 0.182 0.000 1.022 93 A HN 0.275 nan 8.150 nan 0.000 0.492 94 D N 0.888 121.395 120.400 0.178 0.000 2.162 94 D HA 0.024 4.665 4.640 0.002 0.000 0.203 94 D C 0.410 176.780 176.300 0.117 0.000 0.967 94 D CA 1.381 55.466 54.000 0.141 0.000 0.840 94 D CB 0.382 41.265 40.800 0.139 0.000 0.972 94 D HN 0.780 nan 8.370 nan 0.000 0.482 95 E N -0.491 119.790 120.200 0.134 0.000 2.429 95 E HA 0.414 4.765 4.350 0.002 0.000 0.276 95 E C -0.689 176.015 176.600 0.173 0.000 0.953 95 E CA -0.773 55.706 56.400 0.132 0.000 0.787 95 E CB 2.591 32.354 29.700 0.105 0.000 1.307 95 E HN -0.191 nan 8.360 nan 0.000 0.458 96 I N 0.564 121.244 120.570 0.184 0.000 2.910 96 I HA 0.729 4.900 4.170 0.002 0.000 0.310 96 I C -0.582 175.644 176.117 0.181 0.000 1.043 96 I CA -0.885 60.543 61.300 0.213 0.000 1.053 96 I CB 1.541 39.687 38.000 0.243 0.000 1.242 96 I HN 0.620 nan 8.210 nan 0.000 0.452 97 A N 3.752 126.698 122.820 0.208 0.000 2.437 97 A HA 0.721 5.042 4.320 0.002 0.000 0.293 97 A C -0.823 176.933 177.584 0.286 0.000 1.038 97 A CA -0.511 51.647 52.037 0.202 0.000 0.708 97 A CB 1.528 20.690 19.000 0.269 0.000 1.251 97 A HN 0.564 nan 8.150 nan 0.000 0.409 98 V N -0.136 119.922 119.914 0.241 0.000 2.994 98 V HA 1.009 5.130 4.120 0.002 0.000 0.318 98 V C -0.569 175.773 176.094 0.414 0.000 1.085 98 V CA -1.021 61.453 62.300 0.289 0.000 0.998 98 V CB 1.363 33.246 31.823 0.100 0.000 1.063 98 V HN 1.433 nan 8.190 nan 0.000 0.447 99 F N 1.929 121.968 119.950 0.149 0.000 2.588 99 F HA 0.939 5.468 4.527 0.004 0.000 0.310 99 F C -0.867 174.990 175.800 0.095 0.000 1.082 99 F CA -1.320 56.773 58.000 0.155 0.000 0.929 99 F CB 1.410 40.498 39.000 0.146 0.000 1.254 99 F HN 0.853 nan 8.300 nan 0.000 0.455 100 I N -0.585 120.061 120.570 0.126 0.000 3.279 100 I HA 0.819 4.990 4.170 0.002 0.000 0.315 100 I C -1.388 174.797 176.117 0.114 0.000 1.225 100 I CA -0.965 60.347 61.300 0.022 0.000 0.947 100 I CB 2.053 40.029 38.000 -0.039 0.000 1.293 100 I HN 0.721 nan 8.210 nan 0.000 0.468 101 S N 0.679 116.438 115.700 0.100 0.000 2.568 101 S HA 0.787 5.258 4.470 0.002 0.000 0.302 101 S C 0.472 175.095 174.600 0.039 0.000 1.082 101 S CA -0.021 58.239 58.200 0.100 0.000 1.009 101 S CB 1.870 65.219 63.200 0.247 0.000 1.069 101 S HN 0.929 nan 8.310 nan 0.000 0.500 102 A N 2.313 125.133 122.820 0.001 0.000 2.218 102 A HA 0.349 4.670 4.320 0.002 0.000 0.209 102 A C 0.925 178.515 177.584 0.010 0.000 1.168 102 A CA 0.264 52.298 52.037 -0.005 0.000 0.804 102 A CB -0.246 18.739 19.000 -0.025 0.000 0.834 102 A HN 0.745 nan 8.150 nan 0.000 0.482 103 S N -0.282 115.438 115.700 0.034 0.000 2.437 103 S HA 0.326 4.797 4.470 0.002 0.000 0.305 103 S C 0.628 175.280 174.600 0.087 0.000 1.109 103 S CA -0.559 57.679 58.200 0.063 0.000 1.099 103 S CB 0.770 64.023 63.200 0.088 0.000 1.004 103 S HN 0.308 nan 8.310 nan 0.000 0.475 104 E N 4.004 124.233 120.200 0.048 0.000 2.077 104 E HA -0.088 4.263 4.350 0.002 0.000 0.193 104 E C 1.982 178.582 176.600 -0.000 0.000 0.989 104 E CA 1.530 57.944 56.400 0.022 0.000 0.800 104 E CB -0.660 29.045 29.700 0.009 0.000 0.746 104 E HN 0.896 nan 8.360 nan 0.000 0.452 105 G N 0.119 108.926 108.800 0.011 0.000 2.408 105 G HA2 -0.247 3.714 3.960 0.002 0.000 0.217 105 G HA3 -0.247 3.714 3.960 0.002 0.000 0.217 105 G C 1.465 176.218 174.900 -0.246 0.000 1.150 105 G CA 0.337 45.389 45.100 -0.080 0.000 0.776 105 G HN 0.246 nan 8.290 nan 0.000 0.542 106 F N 1.269 121.116 119.950 -0.172 0.000 2.259 106 F HA 0.071 4.598 4.527 -0.001 0.000 0.298 106 F C 2.848 178.573 175.800 -0.127 0.000 1.088 106 F CA 1.361 59.269 58.000 -0.154 0.000 1.358 106 F CB -0.053 38.985 39.000 0.063 0.000 1.040 106 F HN 0.190 nan 8.300 nan 0.000 0.505 107 S N 0.898 116.639 115.700 0.068 0.000 2.348 107 S HA -0.232 4.239 4.470 0.002 0.000 0.221 107 S C 1.965 176.500 174.600 -0.108 0.000 1.033 107 S CA 1.606 59.816 58.200 0.018 0.000 1.010 107 S CB -0.570 62.654 63.200 0.039 0.000 0.891 107 S HN 0.551 nan 8.310 nan 0.000 0.442 108 K N 0.353 120.674 120.400 -0.132 0.000 2.569 108 K HA 0.276 4.597 4.320 0.002 0.000 0.193 108 K C 1.067 177.529 176.600 -0.229 0.000 1.026 108 K CA 0.729 56.933 56.287 -0.138 0.000 1.093 108 K CB 0.012 32.450 32.500 -0.103 0.000 0.849 108 K HN 0.341 nan 8.250 nan 0.000 0.509 109 A N 0.568 123.164 122.820 -0.373 0.000 2.226 109 A HA 0.064 4.385 4.320 0.002 0.000 0.207 109 A C 1.599 178.877 177.584 -0.511 0.000 1.293 109 A CA 0.159 51.904 52.037 -0.488 0.000 0.968 109 A CB 0.007 18.504 19.000 -0.839 0.000 1.044 109 A HN 0.395 nan 8.150 nan 0.000 0.493 110 N N -0.611 117.770 118.700 -0.533 0.000 2.545 110 N HA 0.104 4.845 4.740 0.002 0.000 0.190 110 N C 0.940 176.303 175.510 -0.245 0.000 1.043 110 N CA 1.038 53.805 53.050 -0.470 0.000 0.879 110 N CB 0.092 38.254 38.487 -0.541 0.000 1.210 110 N HN 0.206 nan 8.380 nan 0.000 0.437 111 I N 0.202 120.726 120.570 -0.076 0.000 3.941 111 I HA 0.237 4.408 4.170 0.002 0.000 0.321 111 I C 0.057 176.239 176.117 0.109 0.000 1.284 111 I CA 0.060 61.416 61.300 0.093 0.000 1.226 111 I CB -0.472 37.554 38.000 0.043 0.000 1.045 111 I HN 0.157 nan 8.210 nan 0.000 0.420 112 N N 1.342 120.037 118.700 -0.009 0.000 2.746 112 N HA -0.190 4.551 4.740 0.002 0.000 0.250 112 N C -0.697 174.832 175.510 0.031 0.000 1.055 112 N CA 0.776 53.840 53.050 0.024 0.000 0.699 112 N CB -1.141 37.442 38.487 0.161 0.000 0.919 112 N HN 0.632 nan 8.380 nan 0.000 0.548 113 C N -2.543 116.752 119.300 -0.008 0.000 3.176 113 C HA 0.745 5.206 4.460 0.002 0.000 0.343 113 C C 0.705 175.682 174.990 -0.022 0.000 1.332 113 C CA -0.398 58.615 59.018 -0.009 0.000 1.200 113 C CB 0.602 28.343 27.740 0.001 0.000 1.440 113 C HN 0.720 nan 8.230 nan 0.000 0.458 114 T N -0.405 114.137 114.554 -0.019 0.000 2.813 114 T HA 0.425 4.776 4.350 0.002 0.000 0.297 114 T C 1.235 175.925 174.700 -0.017 0.000 1.036 114 T CA -0.121 61.968 62.100 -0.018 0.000 1.044 114 T CB 0.379 69.238 68.868 -0.015 0.000 0.993 114 T HN 0.694 nan 8.240 nan 0.000 0.535 115 I N 1.219 121.783 120.570 -0.010 0.000 2.163 115 I HA -0.161 4.010 4.170 0.002 0.000 0.243 115 I C 3.040 179.144 176.117 -0.021 0.000 1.085 115 I CA 1.742 63.036 61.300 -0.011 0.000 1.347 115 I CB -0.943 37.055 38.000 -0.002 0.000 1.044 115 I HN 0.884 nan 8.210 nan 0.000 0.408 116 A N 0.408 123.218 122.820 -0.017 0.000 1.908 116 A HA -0.237 4.084 4.320 0.002 0.000 0.218 116 A C 2.193 179.762 177.584 -0.024 0.000 1.181 116 A CA 1.792 53.818 52.037 -0.019 0.000 0.627 116 A CB -0.591 18.401 19.000 -0.014 0.000 0.818 116 A HN 0.468 nan 8.150 nan 0.000 0.445 117 E N 0.071 120.257 120.200 -0.023 0.000 2.106 117 E HA -0.131 4.220 4.350 0.002 0.000 0.192 117 E C 2.319 178.896 176.600 -0.037 0.000 0.984 117 E CA 1.280 57.665 56.400 -0.025 0.000 0.806 117 E CB -0.148 29.540 29.700 -0.019 0.000 0.750 117 E HN 0.811 nan 8.360 nan 0.000 0.458 118 S N 0.460 116.132 115.700 -0.047 0.000 2.428 118 S HA -0.067 4.404 4.470 0.002 0.000 0.230 118 S C 1.962 176.513 174.600 -0.082 0.000 1.014 118 S CA 0.505 58.659 58.200 -0.078 0.000 0.957 118 S CB -0.232 62.911 63.200 -0.096 0.000 0.784 118 S HN 0.159 nan 8.310 nan 0.000 0.499 119 I N 1.461 121.995 120.570 -0.060 0.000 2.406 119 I HA -0.050 4.121 4.170 0.002 0.000 0.249 119 I C 2.803 178.891 176.117 -0.048 0.000 1.122 119 I CA 1.102 62.368 61.300 -0.056 0.000 1.431 119 I CB -0.254 37.720 38.000 -0.043 0.000 1.087 119 I HN 0.322 nan 8.210 nan 0.000 0.424 120 E N 0.680 120.857 120.200 -0.039 0.000 2.051 120 E HA -0.262 4.089 4.350 0.002 0.000 0.192 120 E C 2.289 178.867 176.600 -0.036 0.000 0.991 120 E CA 1.030 57.410 56.400 -0.033 0.000 0.799 120 E CB -0.127 29.558 29.700 -0.026 0.000 0.748 120 E HN 0.290 nan 8.360 nan 0.000 0.449 121 R N 0.608 121.084 120.500 -0.040 0.000 2.120 121 R HA -0.141 4.200 4.340 0.002 0.000 0.234 121 R C 1.961 178.233 176.300 -0.046 0.000 1.123 121 R CA 0.856 56.933 56.100 -0.039 0.000 0.975 121 R CB -0.054 30.222 30.300 -0.040 0.000 0.866 121 R HN 0.125 nan 8.270 nan 0.000 0.446 122 L N 0.711 121.898 121.223 -0.059 0.000 2.395 122 L HA 0.011 4.352 4.340 0.002 0.000 0.218 122 L C 2.292 179.126 176.870 -0.059 0.000 1.130 122 L CA 1.164 55.965 54.840 -0.064 0.000 0.826 122 L CB -0.312 41.698 42.059 -0.081 0.000 0.941 122 L HN 0.130 nan 8.230 nan 0.000 0.451 123 S N 0.350 116.019 115.700 -0.051 0.000 2.370 123 S HA -0.082 4.389 4.470 0.002 0.000 0.226 123 S C -0.212 174.356 174.600 -0.055 0.000 1.033 123 S CA 1.805 59.978 58.200 -0.047 0.000 1.011 123 S CB -0.858 62.321 63.200 -0.036 0.000 0.852 123 S HN 0.361 nan 8.310 nan 0.000 0.457 124 P HA 0.019 nan 4.420 nan 0.000 0.218 124 P C 1.833 179.071 177.300 -0.103 0.000 1.152 124 P CA 1.472 64.535 63.100 -0.062 0.000 0.826 124 P CB -0.469 31.206 31.700 -0.041 0.000 0.790 125 V N -1.865 117.985 119.914 -0.106 0.000 2.358 125 V HA -0.191 3.930 4.120 0.002 0.000 0.246 125 V C 2.513 178.441 176.094 -0.277 0.000 1.047 125 V CA 1.445 63.636 62.300 -0.181 0.000 1.035 125 V CB -1.792 29.981 31.823 -0.084 0.000 0.658 125 V HN -0.082 nan 8.190 nan 0.000 0.452 126 I N 1.712 122.185 120.570 -0.162 0.000 2.394 126 I HA -0.050 4.121 4.170 0.002 0.000 0.251 126 I C 2.740 178.770 176.117 -0.145 0.000 1.136 126 I CA 1.531 62.749 61.300 -0.136 0.000 1.425 126 I CB -0.978 36.978 38.000 -0.072 0.000 1.079 126 I HN 0.463 nan 8.210 nan 0.000 0.425 127 G N 0.603 109.325 108.800 -0.131 0.000 2.402 127 G HA2 -0.193 3.768 3.960 0.002 0.000 0.216 127 G HA3 -0.193 3.768 3.960 0.002 0.000 0.216 127 G C 1.897 176.714 174.900 -0.138 0.000 1.162 127 G CA 0.750 45.789 45.100 -0.102 0.000 0.777 127 G HN 0.465 nan 8.290 nan 0.000 0.539 128 A N 1.250 123.936 122.820 -0.223 0.000 1.908 128 A HA 0.217 4.538 4.320 0.002 0.000 0.218 128 A C 2.817 180.205 177.584 -0.327 0.000 1.181 128 A CA 2.373 54.255 52.037 -0.258 0.000 0.627 128 A CB -0.829 17.964 19.000 -0.345 0.000 0.818 128 A HN 0.774 nan 8.150 nan 0.000 0.445 129 A N 0.021 122.505 122.820 -0.559 0.000 1.877 129 A HA -0.098 4.223 4.320 0.002 0.000 0.216 129 A C 2.119 179.672 177.584 -0.052 0.000 1.186 129 A CA 1.552 53.410 52.037 -0.298 0.000 0.620 129 A CB -0.657 18.190 19.000 -0.255 0.000 0.822 129 A HN 0.497 nan 8.150 nan 0.000 0.443 130 I N 0.050 120.581 120.570 -0.064 0.000 2.264 130 I HA -0.280 3.891 4.170 0.002 0.000 0.248 130 I C 2.421 178.538 176.117 0.000 0.000 1.111 130 I CA 1.725 63.016 61.300 -0.015 0.000 1.382 130 I CB -0.482 37.508 38.000 -0.016 0.000 1.060 130 I HN 0.504 nan 8.210 nan 0.000 0.418 131 N N 1.280 119.974 118.700 -0.009 0.000 2.120 131 N HA -0.208 4.533 4.740 0.002 0.000 0.188 131 N C 1.237 176.770 175.510 0.039 0.000 1.024 131 N CA 1.629 54.686 53.050 0.012 0.000 0.852 131 N CB -0.102 38.389 38.487 0.007 0.000 1.003 131 N HN 0.155 nan 8.380 nan 0.000 0.424 132 D N -0.855 119.588 120.400 0.073 0.000 2.352 132 D HA 0.158 4.799 4.640 0.002 0.000 0.232 132 D C 0.924 177.273 176.300 0.082 0.000 1.055 132 D CA 0.844 54.906 54.000 0.103 0.000 0.891 132 D CB -0.473 40.443 40.800 0.194 0.000 0.897 132 D HN 0.469 nan 8.370 nan 0.000 0.529 133 G N 0.353 109.188 108.800 0.058 0.000 2.153 133 G HA2 -0.297 3.664 3.960 0.002 0.000 0.252 133 G HA3 -0.297 3.664 3.960 0.002 0.000 0.252 133 G C -0.004 174.926 174.900 0.050 0.000 0.994 133 G CA -0.102 45.024 45.100 0.043 0.000 0.698 133 G HN 0.245 nan 8.290 nan 0.000 0.521 134 L N 0.836 122.106 121.223 0.079 0.000 2.312 134 L HA 0.750 5.091 4.340 0.002 0.000 0.281 134 L C 0.971 177.877 176.870 0.061 0.000 1.070 134 L CA 0.087 54.983 54.840 0.092 0.000 0.805 134 L CB 1.357 43.522 42.059 0.177 0.000 1.174 134 L HN 0.446 nan 8.230 nan 0.000 0.434 135 A N 3.729 126.567 122.820 0.031 0.000 2.401 135 A HA 0.559 4.880 4.320 0.002 0.000 0.259 135 A C -0.480 177.177 177.584 0.123 0.000 1.103 135 A CA -0.123 51.909 52.037 -0.008 0.000 0.789 135 A CB 0.078 18.956 19.000 -0.202 0.000 1.035 135 A HN 0.600 nan 8.150 nan 0.000 0.491 136 I N 2.165 122.867 120.570 0.220 0.000 2.466 136 I HA 0.595 4.766 4.170 0.002 0.000 0.289 136 I C -0.023 176.198 176.117 0.173 0.000 1.026 136 I CA -0.669 60.740 61.300 0.182 0.000 1.078 136 I CB 1.607 39.660 38.000 0.087 0.000 1.249 136 I HN 0.803 nan 8.210 nan 0.000 0.429 137 R N 5.672 126.194 120.500 0.037 0.000 2.732 137 R HA 0.924 5.265 4.340 0.002 0.000 0.278 137 R C -0.676 175.498 176.300 -0.210 0.000 0.976 137 R CA -0.869 55.118 56.100 -0.190 0.000 0.963 137 R CB 1.623 31.772 30.300 -0.252 0.000 1.150 137 R HN 0.758 nan 8.270 nan 0.000 0.478 138 G N 1.668 110.279 108.800 -0.314 0.000 2.452 138 G HA2 0.473 4.434 3.960 0.002 0.000 0.324 138 G HA3 0.473 4.434 3.960 0.002 0.000 0.324 138 G C -1.693 173.027 174.900 -0.301 0.000 1.214 138 G CA -0.621 44.339 45.100 -0.235 0.000 0.947 138 G HN 0.443 nan 8.290 nan 0.000 0.478 139 Y N 0.486 120.772 120.300 -0.022 0.000 2.360 139 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 139 Y C 0.118 175.997 175.900 -0.035 0.000 1.039 139 Y CA -0.566 57.517 58.100 -0.028 0.000 1.109 139 Y CB 2.562 41.039 38.460 0.028 0.000 1.201 139 Y HN 0.286 nan 8.280 nan 0.000 0.458 140 V N 3.680 123.643 119.914 0.082 0.000 2.409 140 V HA 0.349 4.470 4.120 0.002 0.000 0.290 140 V C -0.427 175.646 176.094 -0.035 0.000 1.017 140 V CA -0.956 61.351 62.300 0.011 0.000 0.841 140 V CB 1.293 33.089 31.823 -0.044 0.000 1.003 140 V HN 0.859 nan 8.190 nan 0.000 0.426 141 S N 2.166 117.833 115.700 -0.055 0.000 2.652 141 S HA 0.384 4.855 4.470 0.002 0.000 0.270 141 S C 0.509 174.962 174.600 -0.245 0.000 1.243 141 S CA -0.282 57.794 58.200 -0.207 0.000 0.999 141 S CB 1.074 64.090 63.200 -0.307 0.000 0.973 141 S HN 1.192 nan 8.310 nan 0.000 0.544 142 C N 0.528 119.625 119.300 -0.339 0.000 4.300 142 C HA -0.115 4.346 4.460 0.002 0.000 0.304 142 C C 1.626 176.533 174.990 -0.137 0.000 1.367 142 C CA 0.300 59.158 59.018 -0.266 0.000 2.032 142 C CB -3.401 24.166 27.740 -0.287 0.000 1.285 142 C HN 1.158 nan 8.230 nan 0.000 0.737 143 V N -2.992 116.858 119.914 -0.107 0.000 3.141 143 V HA 0.008 4.129 4.120 0.002 0.000 0.265 143 V C 1.471 177.554 176.094 -0.018 0.000 1.126 143 V CA 2.268 64.540 62.300 -0.046 0.000 1.141 143 V CB -0.284 31.525 31.823 -0.024 0.000 0.743 143 V HN 0.567 nan 8.190 nan 0.000 0.492 144 V N -0.569 119.326 119.914 -0.031 0.000 3.058 144 V HA 0.383 4.504 4.120 0.002 0.000 0.233 144 V C 0.627 176.699 176.094 -0.036 0.000 1.255 144 V CA 0.761 63.055 62.300 -0.012 0.000 1.267 144 V CB 0.742 32.574 31.823 0.015 0.000 1.049 144 V HN 0.653 nan 8.190 nan 0.000 0.486 145 E N -1.075 119.083 120.200 -0.070 0.000 2.372 145 E HA 0.425 4.776 4.350 0.002 0.000 0.279 145 E C -1.858 174.663 176.600 -0.132 0.000 0.946 145 E CA -0.453 55.898 56.400 -0.082 0.000 0.769 145 E CB 2.371 32.027 29.700 -0.073 0.000 1.230 145 E HN 0.272 nan 8.360 nan 0.000 0.442 146 C N 5.052 124.288 119.300 -0.107 0.000 2.351 146 C HA 0.599 5.060 4.460 0.002 0.000 0.326 146 C C -1.540 173.354 174.990 -0.160 0.000 1.272 146 C CA -2.162 56.791 59.018 -0.109 0.000 1.650 146 C CB 1.080 28.837 27.740 0.028 0.000 2.257 146 C HN 0.655 nan 8.230 nan 0.000 0.505 147 P HA -0.055 nan 4.420 nan 0.000 0.236 147 P C 0.101 177.056 177.300 -0.574 0.000 1.172 147 P CA 1.436 64.163 63.100 -0.621 0.000 0.759 147 P CB -0.030 30.856 31.700 -1.356 0.000 0.843 148 Y N -0.043 120.208 120.300 -0.081 0.000 2.576 148 Y HA 0.137 4.688 4.550 0.001 0.000 0.282 148 Y C 1.972 177.861 175.900 -0.018 0.000 1.139 148 Y CA 0.424 58.510 58.100 -0.024 0.000 1.265 148 Y CB -0.509 37.965 38.460 0.023 0.000 1.376 148 Y HN -0.153 nan 8.280 nan 0.000 0.511 149 D N -0.082 120.414 120.400 0.159 0.000 2.349 149 D HA 0.258 4.899 4.640 0.002 0.000 0.214 149 D C 1.295 177.611 176.300 0.028 0.000 1.063 149 D CA 1.015 55.063 54.000 0.080 0.000 0.847 149 D CB 0.205 41.049 40.800 0.074 0.000 0.933 149 D HN 0.435 nan 8.370 nan 0.000 0.513 150 G N 1.914 110.712 108.800 -0.002 0.000 2.562 150 G HA2 -0.237 3.724 3.960 0.002 0.000 0.250 150 G HA3 -0.237 3.724 3.960 0.002 0.000 0.250 150 G C -2.323 172.562 174.900 -0.026 0.000 1.269 150 G CA -0.610 44.474 45.100 -0.028 0.000 0.919 150 G HN 0.115 nan 8.290 nan 0.000 0.574 151 P HA 0.352 nan 4.420 nan 0.000 0.266 151 P C -0.260 177.033 177.300 -0.012 0.000 1.193 151 P CA 0.212 63.300 63.100 -0.019 0.000 0.770 151 P CB 0.902 32.594 31.700 -0.013 0.000 0.836 152 V N 3.140 123.045 119.914 -0.014 0.000 2.448 152 V HA 0.220 4.341 4.120 0.002 0.000 0.295 152 V C 1.002 177.094 176.094 -0.003 0.000 1.025 152 V CA -0.522 61.772 62.300 -0.009 0.000 0.859 152 V CB 1.434 33.246 31.823 -0.018 0.000 0.988 152 V HN 0.742 nan 8.190 nan 0.000 0.431 153 T N 3.292 117.846 114.554 0.001 0.000 2.932 153 T HA 0.131 4.482 4.350 0.002 0.000 0.312 153 T C -1.652 173.052 174.700 0.007 0.000 1.071 153 T CA -0.742 61.361 62.100 0.004 0.000 1.128 153 T CB 1.020 69.891 68.868 0.005 0.000 0.984 153 T HN 0.433 nan 8.240 nan 0.000 0.549 154 P HA -0.077 nan 4.420 nan 0.000 0.216 154 P C 1.663 178.972 177.300 0.014 0.000 1.150 154 P CA 0.992 64.102 63.100 0.016 0.000 0.837 154 P CB 0.029 31.741 31.700 0.019 0.000 0.786 155 Q N -0.497 119.310 119.800 0.012 0.000 2.096 155 Q HA -0.139 4.202 4.340 0.002 0.000 0.204 155 Q C 2.249 178.254 176.000 0.009 0.000 0.982 155 Q CA 2.038 57.848 55.803 0.011 0.000 0.850 155 Q CB -1.343 27.400 28.738 0.009 0.000 0.901 155 Q HN 0.176 nan 8.270 nan 0.000 0.422 156 A N -0.039 122.784 122.820 0.006 0.000 1.902 156 A HA -0.159 4.162 4.320 0.002 0.000 0.217 156 A C 2.322 179.907 177.584 0.001 0.000 1.181 156 A CA 1.608 53.647 52.037 0.004 0.000 0.623 156 A CB -0.826 18.175 19.000 0.003 0.000 0.818 156 A HN 0.233 nan 8.150 nan 0.000 0.443 157 V N -0.207 119.708 119.914 0.002 0.000 2.343 157 V HA -0.227 3.894 4.120 0.002 0.000 0.247 157 V C 3.020 179.117 176.094 0.004 0.000 1.051 157 V CA 1.908 64.207 62.300 -0.002 0.000 1.036 157 V CB -1.187 30.638 31.823 0.002 0.000 0.654 157 V HN 0.612 nan 8.190 nan 0.000 0.451 158 A N -0.812 122.017 122.820 0.015 0.000 1.969 158 A HA -0.198 4.123 4.320 0.002 0.000 0.218 158 A C 2.525 180.123 177.584 0.024 0.000 1.169 158 A CA 1.989 54.042 52.037 0.026 0.000 0.635 158 A CB -0.631 18.386 19.000 0.028 0.000 0.810 158 A HN 0.477 nan 8.150 nan 0.000 0.445 159 S N -0.115 115.593 115.700 0.013 0.000 2.344 159 S HA -0.172 4.299 4.470 0.002 0.000 0.217 159 S C 2.115 176.717 174.600 0.003 0.000 1.033 159 S CA 2.380 60.586 58.200 0.010 0.000 1.017 159 S CB -0.865 62.338 63.200 0.005 0.000 0.941 159 S HN 1.035 nan 8.310 nan 0.000 0.430 160 V N -0.050 119.859 119.914 -0.009 0.000 2.490 160 V HA -0.068 4.053 4.120 0.002 0.000 0.250 160 V C 2.234 178.297 176.094 -0.050 0.000 1.061 160 V CA 2.409 64.693 62.300 -0.027 0.000 1.064 160 V CB -1.863 29.942 31.823 -0.029 0.000 0.670 160 V HN 0.505 nan 8.190 nan 0.000 0.461 161 T N 0.356 114.884 114.554 -0.043 0.000 2.777 161 T HA -0.157 4.194 4.350 0.002 0.000 0.266 161 T C 1.913 176.603 174.700 -0.016 0.000 1.040 161 T CA 1.822 63.872 62.100 -0.083 0.000 1.141 161 T CB -0.371 68.491 68.868 -0.010 0.000 0.868 161 T HN 0.715 nan 8.240 nan 0.000 0.444 162 E N 1.291 121.534 120.200 0.072 0.000 2.150 162 E HA -0.147 4.204 4.350 0.002 0.000 0.193 162 E C 2.032 178.685 176.600 0.088 0.000 0.985 162 E CA 1.249 57.729 56.400 0.133 0.000 0.814 162 E CB -0.100 29.648 29.700 0.079 0.000 0.752 162 E HN 0.559 nan 8.360 nan 0.000 0.466 163 Q N -0.063 119.750 119.800 0.022 0.000 2.172 163 Q HA 0.011 4.352 4.340 0.002 0.000 0.200 163 Q C 2.492 178.478 176.000 -0.023 0.000 0.964 163 Q CA 0.753 56.558 55.803 0.003 0.000 0.855 163 Q CB 0.131 28.862 28.738 -0.013 0.000 0.918 163 Q HN 0.289 nan 8.270 nan 0.000 0.444 164 L N -0.711 120.458 121.223 -0.090 0.000 2.027 164 L HA -0.172 4.169 4.340 0.002 0.000 0.206 164 L C 1.996 178.789 176.870 -0.128 0.000 1.074 164 L CA 1.070 55.811 54.840 -0.165 0.000 0.745 164 L CB -0.376 41.498 42.059 -0.307 0.000 0.898 164 L HN 0.208 nan 8.230 nan 0.000 0.433 165 F N 0.119 120.046 119.950 -0.038 0.000 2.134 165 F HA -0.212 4.313 4.527 -0.003 0.000 0.299 165 F C 2.792 178.577 175.800 -0.025 0.000 1.097 165 F CA 1.405 59.384 58.000 -0.036 0.000 1.264 165 F CB -0.925 38.051 39.000 -0.040 0.000 1.001 165 F HN -0.026 nan 8.300 nan 0.000 0.479 166 S N 0.085 115.885 115.700 0.167 0.000 2.419 166 S HA -0.119 4.352 4.470 0.002 0.000 0.233 166 S C 2.125 176.756 174.600 0.050 0.000 1.016 166 S CA 0.804 59.056 58.200 0.086 0.000 0.974 166 S CB -0.423 62.810 63.200 0.056 0.000 0.786 166 S HN 0.302 nan 8.310 nan 0.000 0.492 167 L N -0.233 121.010 121.223 0.033 0.000 2.240 167 L HA 0.136 4.477 4.340 0.002 0.000 0.211 167 L C 2.015 178.895 176.870 0.017 0.000 1.106 167 L CA 0.959 55.804 54.840 0.008 0.000 0.793 167 L CB -0.197 41.850 42.059 -0.019 0.000 0.927 167 L HN 0.558 nan 8.230 nan 0.000 0.446 168 G N -2.187 106.642 108.800 0.047 0.000 3.033 168 G HA2 -0.172 3.789 3.960 0.002 0.000 0.208 168 G HA3 -0.172 3.789 3.960 0.002 0.000 0.208 168 G C 0.234 175.195 174.900 0.102 0.000 1.006 168 G CA -0.285 44.853 45.100 0.063 0.000 0.808 168 G HN 0.153 nan 8.290 nan 0.000 0.499 169 C N 2.383 121.722 119.300 0.064 0.000 2.465 169 C HA 0.352 4.813 4.460 0.002 0.000 0.402 169 C C 1.919 177.039 174.990 0.216 0.000 1.448 169 C CA 1.285 60.328 59.018 0.042 0.000 1.589 169 C CB -0.560 27.071 27.740 -0.182 0.000 2.535 169 C HN 0.749 nan 8.230 nan 0.000 0.600 170 H N -0.087 119.062 119.070 0.132 0.000 2.551 170 H HA 0.291 4.848 4.556 0.003 0.000 0.266 170 H C 0.466 175.958 175.328 0.273 0.000 0.964 170 H CA 0.733 56.888 56.048 0.179 0.000 1.180 170 H CB 0.328 30.139 29.762 0.081 0.000 1.408 170 H HN 0.796 nan 8.280 nan 0.000 0.563 171 E N 0.366 120.321 120.200 -0.408 0.000 2.375 171 E HA 0.459 4.810 4.350 0.002 0.000 0.280 171 E C -1.947 174.416 176.600 -0.395 0.000 0.972 171 E CA -1.005 55.211 56.400 -0.306 0.000 0.782 171 E CB 2.487 31.808 29.700 -0.631 0.000 1.229 171 E HN 0.082 nan 8.360 nan 0.000 0.439 172 V N 2.121 121.846 119.914 -0.315 0.000 2.588 172 V HA 0.432 4.553 4.120 0.002 0.000 0.304 172 V C -0.469 175.475 176.094 -0.250 0.000 1.042 172 V CA -0.736 61.321 62.300 -0.405 0.000 0.877 172 V CB 1.796 33.279 31.823 -0.568 0.000 0.996 172 V HN 0.612 nan 8.190 nan 0.000 0.425 173 S N 5.135 120.670 115.700 -0.276 0.000 2.438 173 S HA 0.637 5.108 4.470 0.002 0.000 0.316 173 S C -0.619 173.933 174.600 -0.081 0.000 1.084 173 S CA -0.553 57.549 58.200 -0.165 0.000 1.107 173 S CB 0.241 63.318 63.200 -0.204 0.000 0.981 173 S HN 0.558 nan 8.310 nan 0.000 0.466 174 L N 5.259 126.433 121.223 -0.082 0.000 2.282 174 L HA 0.476 4.817 4.340 0.002 0.000 0.287 174 L C 0.965 177.761 176.870 -0.123 0.000 1.075 174 L CA -0.544 54.247 54.840 -0.083 0.000 0.839 174 L CB 0.671 42.697 42.059 -0.054 0.000 1.219 174 L HN 0.726 nan 8.230 nan 0.000 0.434 175 G N 0.893 109.625 108.800 -0.113 0.000 2.335 175 G HA2 0.213 4.174 3.960 0.002 0.000 0.314 175 G HA3 0.213 4.174 3.960 0.002 0.000 0.314 175 G C -0.444 174.351 174.900 -0.174 0.000 1.129 175 G CA -0.346 44.656 45.100 -0.163 0.000 0.912 175 G HN 0.577 nan 8.290 nan 0.000 0.443 176 D N 2.571 122.903 120.400 -0.114 0.000 2.688 176 D HA 0.103 4.744 4.640 0.002 0.000 0.228 176 D C 1.850 177.948 176.300 -0.337 0.000 1.116 176 D CA -0.186 53.755 54.000 -0.099 0.000 1.023 176 D CB -0.149 40.727 40.800 0.127 0.000 1.100 176 D HN 0.222 nan 8.370 nan 0.000 0.487 177 T N 1.737 116.035 114.554 -0.426 0.000 2.656 177 T HA -0.287 4.064 4.350 0.002 0.000 0.262 177 T C 1.687 176.107 174.700 -0.466 0.000 1.070 177 T CA 2.110 63.891 62.100 -0.531 0.000 1.160 177 T CB -0.346 68.235 68.868 -0.480 0.000 0.855 177 T HN 0.713 nan 8.240 nan 0.000 0.456 178 I N -1.458 118.953 120.570 -0.265 0.000 3.928 178 I HA 0.532 4.703 4.170 0.002 0.000 0.335 178 I C 1.225 177.333 176.117 -0.015 0.000 1.325 178 I CA 0.039 61.287 61.300 -0.085 0.000 1.107 178 I CB -0.537 37.380 38.000 -0.139 0.000 1.014 178 I HN 0.307 nan 8.210 nan 0.000 0.400 179 G N 2.791 111.562 108.800 -0.049 0.000 2.338 179 G HA2 -0.261 3.700 3.960 0.002 0.000 0.296 179 G HA3 -0.261 3.700 3.960 0.002 0.000 0.296 179 G C 0.603 175.530 174.900 0.044 0.000 1.040 179 G CA 0.096 45.239 45.100 0.072 0.000 1.004 179 G HN 0.452 nan 8.290 nan 0.000 0.509 180 R N -0.183 120.320 120.500 0.005 0.000 2.432 180 R HA 0.202 4.543 4.340 0.002 0.000 0.260 180 R C 1.529 177.832 176.300 0.004 0.000 0.935 180 R CA 0.422 56.520 56.100 -0.002 0.000 1.080 180 R CB 0.338 30.620 30.300 -0.030 0.000 1.155 180 R HN 0.515 nan 8.270 nan 0.000 0.531 181 G N 0.997 109.812 108.800 0.025 0.000 2.432 181 G HA2 0.264 4.225 3.960 0.002 0.000 0.257 181 G HA3 0.264 4.225 3.960 0.002 0.000 0.257 181 G C 0.096 174.995 174.900 -0.002 0.000 1.238 181 G CA 0.083 45.199 45.100 0.027 0.000 0.838 181 G HN 0.148 nan 8.290 nan 0.000 0.547 182 T N -0.064 114.481 114.554 -0.015 0.000 2.926 182 T HA 0.567 4.918 4.350 0.002 0.000 0.289 182 T C -1.930 172.741 174.700 -0.048 0.000 1.054 182 T CA -1.766 60.314 62.100 -0.033 0.000 1.015 182 T CB 2.481 71.337 68.868 -0.020 0.000 1.167 182 T HN 0.104 nan 8.240 nan 0.000 0.526 183 P HA -0.112 nan 4.420 nan 0.000 0.217 183 P C 0.937 178.219 177.300 -0.029 0.000 1.151 183 P CA 1.177 64.242 63.100 -0.059 0.000 0.849 183 P CB 0.048 31.719 31.700 -0.049 0.000 0.787 184 D N -1.292 119.098 120.400 -0.017 0.000 2.075 184 D HA -0.121 4.520 4.640 0.002 0.000 0.196 184 D C 2.066 178.369 176.300 0.003 0.000 0.985 184 D CA 2.281 56.278 54.000 -0.005 0.000 0.834 184 D CB -1.154 39.644 40.800 -0.004 0.000 0.987 184 D HN 0.243 nan 8.370 nan 0.000 0.452 185 T N -0.135 114.421 114.554 0.003 0.000 2.720 185 T HA -0.138 4.213 4.350 0.002 0.000 0.268 185 T C 2.286 177.003 174.700 0.029 0.000 1.037 185 T CA 1.428 63.536 62.100 0.013 0.000 1.144 185 T CB -0.894 67.980 68.868 0.010 0.000 0.864 185 T HN -0.046 nan 8.240 nan 0.000 0.444 186 V N 2.408 122.340 119.914 0.029 0.000 2.332 186 V HA -0.096 4.025 4.120 0.002 0.000 0.248 186 V C 3.290 179.423 176.094 0.064 0.000 1.055 186 V CA 1.718 64.056 62.300 0.064 0.000 1.038 186 V CB -1.502 30.321 31.823 0.000 0.000 0.651 186 V HN 0.727 nan 8.190 nan 0.000 0.450 187 A N -0.206 122.634 122.820 0.033 0.000 1.933 187 A HA 0.154 4.475 4.320 0.002 0.000 0.218 187 A C 1.670 179.278 177.584 0.041 0.000 1.175 187 A CA 1.278 53.337 52.037 0.038 0.000 0.628 187 A CB -0.542 18.472 19.000 0.022 0.000 0.814 187 A HN 0.601 nan 8.150 nan 0.000 0.444 191 D N 1.592 122.022 120.400 0.050 0.000 2.133 191 D HA -0.147 4.494 4.640 0.002 0.000 0.195 191 D C 1.993 178.312 176.300 0.031 0.000 0.997 191 D CA 1.834 55.856 54.000 0.038 0.000 0.840 191 D CB 0.030 40.849 40.800 0.031 0.000 0.947 191 D HN 0.440 nan 8.370 nan 0.000 0.452 192 A N 0.516 123.355 122.820 0.032 0.000 1.873 192 A HA -0.128 4.193 4.320 0.002 0.000 0.215 192 A C 2.566 180.169 177.584 0.031 0.000 1.186 192 A CA 1.345 53.398 52.037 0.027 0.000 0.616 192 A CB -0.767 18.249 19.000 0.026 0.000 0.823 192 A HN 0.150 nan 8.150 nan 0.000 0.442 193 V N 0.165 120.104 119.914 0.041 0.000 2.343 193 V HA -0.239 3.882 4.120 0.002 0.000 0.247 193 V C 2.492 178.612 176.094 0.043 0.000 1.051 193 V CA 1.852 64.184 62.300 0.053 0.000 1.036 193 V CB -0.795 31.067 31.823 0.066 0.000 0.654 193 V HN 0.556 nan 8.190 nan 0.000 0.451 194 L N 0.205 121.448 121.223 0.033 0.000 2.265 194 L HA -0.123 4.218 4.340 0.002 0.000 0.215 194 L C 2.522 179.389 176.870 -0.006 0.000 1.117 194 L CA 1.154 56.001 54.840 0.011 0.000 0.782 194 L CB -0.624 41.448 42.059 0.022 0.000 0.914 194 L HN 0.369 nan 8.230 nan 0.000 0.441 195 A N 0.412 123.235 122.820 0.005 0.000 2.119 195 A HA -0.046 4.275 4.320 0.002 0.000 0.217 195 A C 1.685 179.262 177.584 -0.011 0.000 1.153 195 A CA 1.213 53.248 52.037 -0.003 0.000 0.692 195 A CB -0.344 18.659 19.000 0.006 0.000 0.799 195 A HN 0.517 nan 8.150 nan 0.000 0.458 196 I N -5.617 114.949 120.570 -0.006 0.000 4.102 196 I HA 0.711 4.882 4.170 0.002 0.000 0.325 196 I C 0.121 176.213 176.117 -0.042 0.000 1.471 196 I CA -0.417 60.877 61.300 -0.010 0.000 1.133 196 I CB 0.240 38.254 38.000 0.023 0.000 1.184 196 I HN 0.163 nan 8.210 nan 0.000 0.451 197 A N 1.340 124.113 122.820 -0.079 0.000 2.582 197 A HA 0.771 5.092 4.320 0.002 0.000 0.297 197 A C -3.166 174.298 177.584 -0.200 0.000 1.059 197 A CA -0.894 51.022 52.037 -0.202 0.000 0.705 197 A CB 0.986 19.899 19.000 -0.145 0.000 1.279 197 A HN -0.001 nan 8.150 nan 0.000 0.404 198 P HA 0.331 nan 4.420 nan 0.000 0.275 198 P C 0.897 178.058 177.300 -0.232 0.000 1.228 198 P CA 0.438 63.315 63.100 -0.372 0.000 0.786 198 P CB 1.421 32.719 31.700 -0.672 0.000 0.927 199 A N 2.626 125.388 122.820 -0.096 0.000 2.024 199 A HA -0.226 4.095 4.320 0.002 0.000 0.220 199 A C 1.883 179.549 177.584 0.136 0.000 1.164 199 A CA 1.446 53.523 52.037 0.066 0.000 0.643 199 A CB -1.766 17.319 19.000 0.140 0.000 0.806 199 A HN 0.730 nan 8.150 nan 0.000 0.451 200 H N 0.118 119.162 119.070 -0.043 0.000 2.422 200 H HA -0.087 4.472 4.556 0.004 0.000 0.298 200 H C 2.018 177.317 175.328 -0.048 0.000 1.098 200 H CA 1.064 57.085 56.048 -0.045 0.000 1.315 200 H CB -0.033 29.703 29.762 -0.044 0.000 1.382 200 H HN 0.667 nan 8.280 nan 0.000 0.523 201 S N 0.472 116.198 115.700 0.043 0.000 2.572 201 S HA 0.167 4.638 4.470 0.002 0.000 0.228 201 S C 0.068 174.744 174.600 0.126 0.000 0.963 201 S CA -0.384 57.848 58.200 0.053 0.000 0.939 201 S CB 0.105 63.264 63.200 -0.068 0.000 0.804 201 S HN -0.019 nan 8.310 nan 0.000 0.480 202 L N 2.172 123.423 121.223 0.047 0.000 2.325 202 L HA 0.848 5.189 4.340 0.002 0.000 0.278 202 L C 0.017 176.816 176.870 -0.117 0.000 1.023 202 L CA -0.924 53.922 54.840 0.011 0.000 0.811 202 L CB 1.281 43.357 42.059 0.028 0.000 1.249 202 L HN 0.284 nan 8.230 nan 0.000 0.431 203 A N 1.449 124.180 122.820 -0.150 0.000 2.386 203 A HA 0.838 5.159 4.320 0.002 0.000 0.311 203 A C -0.132 177.334 177.584 -0.196 0.000 1.068 203 A CA -0.273 51.617 52.037 -0.244 0.000 0.743 203 A CB 1.406 20.293 19.000 -0.187 0.000 1.258 203 A HN 0.731 nan 8.150 nan 0.000 0.429 204 G N -0.227 108.431 108.800 -0.237 0.000 2.348 204 G HA2 0.512 4.473 3.960 0.002 0.000 0.312 204 G HA3 0.512 4.473 3.960 0.002 0.000 0.312 204 G C -0.691 174.121 174.900 -0.146 0.000 1.126 204 G CA -0.187 44.831 45.100 -0.136 0.000 0.865 204 G HN 0.917 nan 8.290 nan 0.000 0.474 205 H N 1.624 120.362 119.070 -0.552 0.000 2.448 205 H HA 0.393 4.951 4.556 0.003 0.000 0.237 205 H C -1.227 173.955 175.328 -0.244 0.000 1.391 205 H CA -0.639 55.285 56.048 -0.207 0.000 1.477 205 H CB 0.100 29.837 29.762 -0.041 0.000 1.520 205 H HN 0.505 nan 8.280 nan 0.000 0.502 206 Y N 1.865 122.324 120.300 0.265 0.000 2.353 206 Y HA 0.234 4.784 4.550 0.001 0.000 0.340 206 Y C 0.586 176.649 175.900 0.272 0.000 0.972 206 Y CA -0.863 57.373 58.100 0.227 0.000 1.157 206 Y CB 0.553 39.091 38.460 0.131 0.000 1.157 206 Y HN 0.523 nan 8.280 nan 0.000 0.495 207 H N 1.556 120.762 119.070 0.227 0.000 2.707 207 H HA -0.032 4.526 4.556 0.003 0.000 0.359 207 H C -0.141 175.254 175.328 0.111 0.000 1.113 207 H CA -0.067 56.067 56.048 0.143 0.000 1.422 207 H CB 1.236 31.070 29.762 0.118 0.000 1.443 207 H HN 0.726 nan 8.280 nan 0.000 0.591 208 D N 0.907 121.407 120.400 0.167 0.000 2.342 208 D HA -0.003 4.638 4.640 0.002 0.000 0.221 208 D C 1.163 177.513 176.300 0.083 0.000 1.101 208 D CA 0.086 54.142 54.000 0.093 0.000 0.837 208 D CB 0.215 41.041 40.800 0.043 0.000 0.938 208 D HN 0.526 nan 8.370 nan 0.000 0.508 209 T N -1.404 113.224 114.554 0.124 0.000 2.721 209 T HA -0.152 4.199 4.350 0.002 0.000 0.268 209 T C 1.713 176.454 174.700 0.069 0.000 1.038 209 T CA 1.453 63.614 62.100 0.102 0.000 1.145 209 T CB -0.196 68.761 68.868 0.149 0.000 0.858 209 T HN 0.302 nan 8.240 nan 0.000 0.459 210 G N -0.530 108.309 108.800 0.065 0.000 3.337 210 G HA2 0.433 4.394 3.960 0.002 0.000 0.246 210 G HA3 0.433 4.394 3.960 0.002 0.000 0.246 210 G C 1.065 175.980 174.900 0.025 0.000 1.131 210 G CA 0.165 45.288 45.100 0.038 0.000 0.773 210 G HN 0.784 nan 8.290 nan 0.000 0.544 211 G N 0.097 108.913 108.800 0.028 0.000 2.153 211 G HA2 -0.283 3.678 3.960 0.002 0.000 0.252 211 G HA3 -0.283 3.678 3.960 0.002 0.000 0.252 211 G C 1.015 175.916 174.900 0.001 0.000 0.994 211 G CA 0.595 45.702 45.100 0.013 0.000 0.698 211 G HN 0.481 nan 8.290 nan 0.000 0.521 212 R N -0.286 120.217 120.500 0.004 0.000 2.476 212 R HA 0.642 4.983 4.340 0.002 0.000 0.276 212 R C 2.488 178.760 176.300 -0.047 0.000 0.941 212 R CA 1.179 57.264 56.100 -0.024 0.000 1.088 212 R CB -0.339 29.944 30.300 -0.028 0.000 1.216 212 R HN 0.500 nan 8.270 nan 0.000 0.533 213 A N 0.909 123.727 122.820 -0.004 0.000 1.884 213 A HA -0.192 4.129 4.320 0.002 0.000 0.219 213 A C 1.797 179.332 177.584 -0.081 0.000 1.197 213 A CA 1.486 53.529 52.037 0.010 0.000 0.637 213 A CB -0.588 18.459 19.000 0.078 0.000 0.827 213 A HN 0.272 nan 8.150 nan 0.000 0.450 214 L N -0.853 120.326 121.223 -0.073 0.000 2.201 214 L HA -0.163 4.178 4.340 0.002 0.000 0.212 214 L C 1.943 178.731 176.870 -0.137 0.000 1.105 214 L CA 1.207 55.983 54.840 -0.107 0.000 0.775 214 L CB -0.582 41.434 42.059 -0.071 0.000 0.913 214 L HN 0.330 nan 8.230 nan 0.000 0.440 215 D N -0.139 120.187 120.400 -0.124 0.000 2.123 215 D HA -0.117 4.524 4.640 0.002 0.000 0.200 215 D C 1.916 178.099 176.300 -0.195 0.000 0.976 215 D CA 0.848 54.773 54.000 -0.124 0.000 0.831 215 D CB -0.155 40.592 40.800 -0.089 0.000 0.974 215 D HN 0.246 nan 8.370 nan 0.000 0.469 216 N N 0.631 119.151 118.700 -0.300 0.000 2.309 216 N HA -0.051 4.690 4.740 0.002 0.000 0.182 216 N C 1.991 177.131 175.510 -0.616 0.000 1.018 216 N CA 0.299 53.027 53.050 -0.536 0.000 0.876 216 N CB 0.053 38.023 38.487 -0.863 0.000 0.972 216 N HN 0.323 nan 8.380 nan 0.000 0.434 217 I N 0.939 121.227 120.570 -0.471 0.000 2.286 217 I HA -0.157 4.014 4.170 0.002 0.000 0.245 217 I C 2.242 178.176 176.117 -0.305 0.000 1.104 217 I CA 0.724 61.758 61.300 -0.443 0.000 1.397 217 I CB -0.092 37.584 38.000 -0.539 0.000 1.072 217 I HN 0.046 nan 8.210 nan 0.000 0.417 218 R N 0.378 120.756 120.500 -0.204 0.000 2.083 218 R HA -0.137 4.204 4.340 0.002 0.000 0.237 218 R C 2.298 178.580 176.300 -0.030 0.000 1.137 218 R CA 1.384 57.431 56.100 -0.088 0.000 0.951 218 R CB -0.596 29.671 30.300 -0.056 0.000 0.851 218 R HN 0.209 nan 8.270 nan 0.000 0.434 219 V N 0.693 120.574 119.914 -0.056 0.000 2.332 219 V HA -0.251 3.870 4.120 0.002 0.000 0.248 219 V C 2.175 178.303 176.094 0.057 0.000 1.055 219 V CA 2.049 64.343 62.300 -0.009 0.000 1.038 219 V CB -0.407 31.390 31.823 -0.043 0.000 0.651 219 V HN 0.308 nan 8.190 nan 0.000 0.450 220 S N -0.040 115.715 115.700 0.092 0.000 2.382 220 S HA -0.079 4.392 4.470 0.002 0.000 0.228 220 S C 1.902 176.670 174.600 0.280 0.000 1.027 220 S CA 1.335 59.693 58.200 0.263 0.000 0.991 220 S CB -0.325 63.216 63.200 0.568 0.000 0.823 220 S HN 0.466 nan 8.310 nan 0.000 0.469 221 L N 1.235 122.593 121.223 0.225 0.000 2.056 221 L HA -0.108 4.233 4.340 0.002 0.000 0.207 221 L C 2.496 179.476 176.870 0.183 0.000 1.078 221 L CA 1.243 56.202 54.840 0.199 0.000 0.749 221 L CB -0.517 41.601 42.059 0.099 0.000 0.901 221 L HN 0.334 nan 8.230 nan 0.000 0.433 222 E N -0.247 120.039 120.200 0.142 0.000 2.204 222 E HA -0.177 4.174 4.350 0.002 0.000 0.194 222 E C 1.900 178.566 176.600 0.110 0.000 0.989 222 E CA 0.656 57.127 56.400 0.118 0.000 0.824 222 E CB 0.129 29.878 29.700 0.081 0.000 0.756 222 E HN 0.270 nan 8.360 nan 0.000 0.477 223 K N -0.880 119.590 120.400 0.116 0.000 2.365 223 K HA 0.041 4.362 4.320 0.002 0.000 0.197 223 K C 1.330 177.999 176.600 0.114 0.000 1.042 223 K CA 0.880 57.230 56.287 0.105 0.000 0.987 223 K CB 1.159 33.723 32.500 0.107 0.000 0.779 223 K HN 0.298 nan 8.250 nan 0.000 0.484 224 G N 0.492 109.374 108.800 0.136 0.000 2.296 224 G HA2 -0.184 3.777 3.960 0.002 0.000 0.188 224 G HA3 -0.184 3.777 3.960 0.002 0.000 0.188 224 G C -0.230 174.741 174.900 0.119 0.000 1.000 224 G CA -0.542 44.638 45.100 0.134 0.000 0.672 224 G HN 0.085 nan 8.290 nan 0.000 0.483 225 L N 1.350 122.642 121.223 0.116 0.000 2.490 225 L HA 0.469 4.810 4.340 0.002 0.000 0.274 225 L C 1.359 178.199 176.870 -0.050 0.000 1.201 225 L CA 0.597 55.438 54.840 0.002 0.000 0.869 225 L CB 0.593 42.642 42.059 -0.017 0.000 1.123 225 L HN 0.119 nan 8.230 nan 0.000 0.484 226 R N 2.497 122.882 120.500 -0.191 0.000 2.629 226 R HA 0.415 4.756 4.340 0.002 0.000 0.408 226 R C -1.274 174.872 176.300 -0.258 0.000 1.057 226 R CA -0.027 55.991 56.100 -0.137 0.000 1.119 226 R CB 0.593 30.878 30.300 -0.026 0.000 1.403 226 R HN 0.362 nan 8.270 nan 0.000 0.576 227 V N 1.083 120.598 119.914 -0.665 0.000 2.851 227 V HA 0.575 4.696 4.120 0.002 0.000 0.307 227 V C -1.194 174.306 176.094 -0.989 0.000 1.129 227 V CA -0.777 61.214 62.300 -0.514 0.000 0.932 227 V CB 2.619 34.276 31.823 -0.276 0.000 1.024 227 V HN -0.006 nan 8.190 nan 0.000 0.426 228 F N 0.998 120.952 119.950 0.007 0.000 2.619 228 F HA 0.597 5.125 4.527 0.002 0.000 0.308 228 F C -0.491 175.296 175.800 -0.022 0.000 1.097 228 F CA -0.852 57.150 58.000 0.003 0.000 0.953 228 F CB 1.948 40.968 39.000 0.033 0.000 1.287 228 F HN 0.362 nan 8.300 nan 0.000 0.446 229 D N 1.683 122.130 120.400 0.079 0.000 2.168 229 D HA 0.737 5.378 4.640 0.002 0.000 0.246 229 D C -0.703 175.515 176.300 -0.137 0.000 1.050 229 D CA -0.082 53.870 54.000 -0.081 0.000 0.857 229 D CB 1.913 42.549 40.800 -0.273 0.000 1.169 229 D HN 0.763 nan 8.370 nan 0.000 0.453 230 A N 1.029 123.799 122.820 -0.082 0.000 2.609 230 A HA 0.670 4.991 4.320 0.002 0.000 0.291 230 A C -0.991 176.563 177.584 -0.049 0.000 1.096 230 A CA -0.725 51.274 52.037 -0.063 0.000 0.684 230 A CB 1.434 20.440 19.000 0.010 0.000 1.282 230 A HN 0.296 nan 8.150 nan 0.000 0.412 231 S N 0.199 115.872 115.700 -0.046 0.000 2.437 231 S HA 0.368 4.839 4.470 0.002 0.000 0.305 231 S C 1.273 175.878 174.600 0.007 0.000 1.109 231 S CA -0.005 58.176 58.200 -0.031 0.000 1.099 231 S CB 1.556 64.727 63.200 -0.049 0.000 1.004 231 S HN 1.496 nan 8.310 nan 0.000 0.475 232 V N 3.949 123.886 119.914 0.038 0.000 2.250 232 V HA -0.200 3.921 4.120 0.002 0.000 0.253 232 V C 1.520 177.641 176.094 0.045 0.000 1.065 232 V CA 2.723 65.067 62.300 0.074 0.000 1.039 232 V CB -0.670 31.217 31.823 0.106 0.000 0.647 232 V HN 0.992 nan 8.190 nan 0.000 0.446 233 G N -2.541 106.278 108.800 0.031 0.000 3.899 233 G HA2 0.456 4.417 3.960 0.002 0.000 0.293 233 G HA3 0.456 4.417 3.960 0.002 0.000 0.293 233 G C 0.892 175.791 174.900 -0.001 0.000 1.054 233 G CA 0.356 45.468 45.100 0.019 0.000 0.846 233 G HN 1.555 nan 8.290 nan 0.000 0.525 234 G N 0.168 108.961 108.800 -0.013 0.000 2.143 234 G HA2 -0.276 3.685 3.960 0.002 0.000 0.248 234 G HA3 -0.276 3.685 3.960 0.002 0.000 0.248 234 G C 0.522 175.395 174.900 -0.044 0.000 0.991 234 G CA 0.077 45.157 45.100 -0.033 0.000 0.689 234 G HN 0.537 nan 8.290 nan 0.000 0.522 235 L N 0.207 121.409 121.223 -0.035 0.000 2.543 235 L HA 0.384 4.725 4.340 0.002 0.000 0.285 235 L C 1.417 178.250 176.870 -0.060 0.000 1.236 235 L CA 1.498 56.313 54.840 -0.040 0.000 0.871 235 L CB 0.420 42.461 42.059 -0.029 0.000 1.121 235 L HN 1.412 nan 8.230 nan 0.000 0.501 236 G N 2.775 111.540 108.800 -0.058 0.000 3.129 236 G HA2 -0.061 3.900 3.960 0.002 0.000 0.385 236 G HA3 -0.061 3.900 3.960 0.002 0.000 0.385 236 G C 0.100 174.952 174.900 -0.079 0.000 1.046 236 G CA -0.359 44.702 45.100 -0.065 0.000 0.933 236 G HN 1.069 nan 8.290 nan 0.000 0.424 237 G N -0.293 108.476 108.800 -0.053 0.000 2.582 237 G HA2 0.571 4.532 3.960 0.002 0.000 0.232 237 G HA3 0.571 4.532 3.960 0.002 0.000 0.232 237 G C 0.422 175.320 174.900 -0.003 0.000 1.458 237 G CA 0.280 45.357 45.100 -0.038 0.000 1.062 237 G HN 1.837 nan 8.290 nan 0.000 0.566 238 C N 1.341 120.663 119.300 0.036 0.000 2.340 238 C HA 0.607 5.068 4.460 0.002 0.000 0.323 238 C C -0.837 174.152 174.990 -0.001 0.000 1.260 238 C CA -1.726 57.351 59.018 0.098 0.000 1.464 238 C CB 1.474 29.337 27.740 0.204 0.000 2.156 238 C HN 0.501 nan 8.230 nan 0.000 0.476 239 P HA -0.116 nan 4.420 nan 0.000 0.218 239 P C 1.080 178.156 177.300 -0.373 0.000 1.148 239 P CA 1.675 64.579 63.100 -0.326 0.000 0.822 239 P CB -0.023 31.361 31.700 -0.528 0.000 0.784 240 F N 0.312 120.274 119.950 0.022 0.000 2.661 240 F HA 0.216 4.745 4.527 0.003 0.000 0.298 240 F C 1.605 177.404 175.800 -0.001 0.000 1.137 240 F CA 0.492 58.490 58.000 -0.004 0.000 1.454 240 F CB -0.493 38.496 39.000 -0.018 0.000 1.103 240 F HN -0.079 nan 8.300 nan 0.000 0.577 241 A N 1.040 123.935 122.820 0.126 0.000 3.216 241 A HA 0.393 4.714 4.320 0.002 0.000 0.321 241 A C -2.552 175.054 177.584 0.037 0.000 1.042 241 A CA -1.322 50.765 52.037 0.083 0.000 0.838 241 A CB -0.448 18.613 19.000 0.102 0.000 1.136 241 A HN -0.159 nan 8.150 nan 0.000 0.483 242 P HA 0.158 nan 4.420 nan 0.000 0.265 242 P C 1.188 178.488 177.300 -0.000 0.000 1.187 242 P CA 2.016 65.110 63.100 -0.009 0.000 0.766 242 P CB 1.012 32.701 31.700 -0.018 0.000 0.820 243 G N 1.893 110.689 108.800 -0.006 0.000 2.435 243 G HA2 -0.319 3.642 3.960 0.002 0.000 0.245 243 G HA3 -0.319 3.642 3.960 0.002 0.000 0.245 243 G C 0.547 175.449 174.900 0.002 0.000 1.073 243 G CA 0.416 45.514 45.100 -0.004 0.000 0.638 243 G HN 0.916 nan 8.290 nan 0.000 0.521 244 A N 0.483 123.311 122.820 0.012 0.000 2.429 244 A HA 0.517 4.838 4.320 0.002 0.000 0.242 244 A C 0.732 178.326 177.584 0.017 0.000 1.088 244 A CA 0.967 53.017 52.037 0.021 0.000 0.784 244 A CB 0.164 19.188 19.000 0.038 0.000 1.038 244 A HN 0.591 nan 8.150 nan 0.000 0.501 245 K N 0.177 120.588 120.400 0.018 0.000 2.451 245 K HA 0.266 4.587 4.320 0.002 0.000 0.280 245 K C 1.003 177.606 176.600 0.006 0.000 1.020 245 K CA 0.565 56.856 56.287 0.007 0.000 1.008 245 K CB 0.521 33.028 32.500 0.010 0.000 0.917 245 K HN 0.797 nan 8.250 nan 0.000 0.478 246 G N 3.034 111.806 108.800 -0.046 0.000 3.380 246 G HA2 0.007 3.968 3.960 0.002 0.000 0.188 246 G HA3 0.007 3.968 3.960 0.002 0.000 0.188 246 G C -0.023 174.704 174.900 -0.289 0.000 1.892 246 G CA -0.293 44.725 45.100 -0.137 0.000 0.912 246 G HN 0.590 nan 8.290 nan 0.000 0.609 247 N N -0.068 118.392 118.700 -0.399 0.000 2.344 247 N HA 0.021 4.762 4.740 0.002 0.000 0.236 247 N C 0.041 175.474 175.510 -0.128 0.000 1.279 247 N CA -0.132 52.718 53.050 -0.334 0.000 0.882 247 N CB 1.426 39.778 38.487 -0.224 0.000 1.110 247 N HN 0.113 nan 8.380 nan 0.000 0.436 248 V N 1.682 121.562 119.914 -0.056 0.000 2.637 248 V HA -0.040 4.081 4.120 0.002 0.000 0.296 248 V C 0.401 176.481 176.094 -0.023 0.000 1.046 248 V CA -0.385 61.909 62.300 -0.009 0.000 1.066 248 V CB 0.761 32.604 31.823 0.034 0.000 0.968 248 V HN 0.554 nan 8.190 nan 0.000 0.483 249 D N 4.661 125.051 120.400 -0.016 0.000 2.434 249 D HA 0.018 4.659 4.640 0.002 0.000 0.252 249 D C 1.265 177.565 176.300 -0.000 0.000 1.185 249 D CA 0.510 54.505 54.000 -0.009 0.000 0.886 249 D CB 1.709 42.505 40.800 -0.007 0.000 1.148 249 D HN 0.767 nan 8.370 nan 0.000 0.483 250 T N 3.049 117.614 114.554 0.018 0.000 2.699 250 T HA -0.141 4.210 4.350 0.002 0.000 0.268 250 T C 2.027 176.734 174.700 0.012 0.000 1.036 250 T CA 0.959 63.084 62.100 0.042 0.000 1.147 250 T CB 0.038 68.974 68.868 0.112 0.000 0.862 250 T HN 0.336 nan 8.240 nan 0.000 0.446 251 V N 1.677 121.594 119.914 0.006 0.000 2.255 251 V HA -0.216 3.905 4.120 0.002 0.000 0.247 251 V C 2.902 178.972 176.094 -0.040 0.000 1.051 251 V CA 1.837 64.126 62.300 -0.019 0.000 1.018 251 V CB -1.295 30.524 31.823 -0.007 0.000 0.641 251 V HN 0.554 nan 8.190 nan 0.000 0.445 252 A N -0.319 122.485 122.820 -0.028 0.000 1.948 252 A HA -0.198 4.123 4.320 0.002 0.000 0.220 252 A C 2.374 179.928 177.584 -0.051 0.000 1.177 252 A CA 2.339 54.356 52.037 -0.034 0.000 0.636 252 A CB -0.752 18.234 19.000 -0.024 0.000 0.815 252 A HN 0.368 nan 8.150 nan 0.000 0.449 253 V N 0.214 120.096 119.914 -0.053 0.000 2.307 253 V HA -0.244 3.877 4.120 0.002 0.000 0.245 253 V C 2.740 178.774 176.094 -0.099 0.000 1.045 253 V CA 2.017 64.273 62.300 -0.073 0.000 1.024 253 V CB -1.045 30.749 31.823 -0.049 0.000 0.651 253 V HN 0.617 nan 8.190 nan 0.000 0.449 254 V N 0.599 120.435 119.914 -0.130 0.000 2.427 254 V HA -0.109 4.012 4.120 0.002 0.000 0.248 254 V C 1.398 177.264 176.094 -0.380 0.000 1.051 254 V CA 1.326 63.459 62.300 -0.279 0.000 1.048 254 V CB -1.029 30.608 31.823 -0.311 0.000 0.666 254 V HN 0.762 nan 8.190 nan 0.000 0.456 258 H N 0.962 120.101 119.070 0.116 0.000 2.357 258 H HA -0.017 4.540 4.556 0.002 0.000 0.301 258 H C 0.505 175.862 175.328 0.049 0.000 1.082 258 H CA 0.757 56.854 56.048 0.082 0.000 1.342 258 H CB 0.335 30.125 29.762 0.046 0.000 1.389 258 H HN 0.332 nan 8.280 nan 0.000 0.511 262 F N 1.422 121.403 119.950 0.051 0.000 2.375 262 F HA 0.672 5.200 4.527 0.002 0.000 0.333 262 F C 0.500 176.354 175.800 0.090 0.000 1.104 262 F CA -0.987 57.056 58.000 0.072 0.000 1.149 262 F CB 1.741 40.811 39.000 0.117 0.000 1.190 262 F HN -0.003 nan 8.300 nan 0.000 0.533 263 E N 0.261 120.626 120.200 0.274 0.000 2.151 263 E HA 0.281 4.632 4.350 0.002 0.000 0.275 263 E C 0.294 177.036 176.600 0.236 0.000 0.936 263 E CA -0.302 56.185 56.400 0.144 0.000 0.777 263 E CB 1.211 30.939 29.700 0.046 0.000 1.108 263 E HN 0.627 nan 8.360 nan 0.000 0.401 264 T N 0.933 115.661 114.554 0.290 0.000 2.990 264 T HA 0.278 4.629 4.350 0.002 0.000 0.249 264 T C 1.405 176.186 174.700 0.135 0.000 1.039 264 T CA 0.284 62.520 62.100 0.226 0.000 1.036 264 T CB -0.009 68.989 68.868 0.218 0.000 0.994 264 T HN 0.862 nan 8.240 nan 0.000 0.489 265 G N 1.548 110.421 108.800 0.120 0.000 2.143 265 G HA2 -0.190 3.771 3.960 0.002 0.000 0.248 265 G HA3 -0.190 3.771 3.960 0.002 0.000 0.248 265 G C -0.145 174.759 174.900 0.006 0.000 0.991 265 G CA 0.396 45.526 45.100 0.051 0.000 0.689 265 G HN 0.649 nan 8.290 nan 0.000 0.522 266 L N -0.084 121.149 121.223 0.017 0.000 2.334 266 L HA 0.563 4.904 4.340 0.002 0.000 0.270 266 L C -0.124 176.731 176.870 -0.026 0.000 1.018 266 L CA -1.067 53.718 54.840 -0.093 0.000 0.811 266 L CB 1.483 43.420 42.059 -0.203 0.000 1.271 266 L HN 0.077 nan 8.230 nan 0.000 0.443 267 D N 1.794 122.151 120.400 -0.072 0.000 2.396 267 D HA 0.111 4.752 4.640 0.002 0.000 0.225 267 D C 0.885 177.170 176.300 -0.026 0.000 1.121 267 D CA -0.401 53.584 54.000 -0.025 0.000 0.853 267 D CB 1.390 42.171 40.800 -0.031 0.000 1.043 267 D HN 0.347 nan 8.370 nan 0.000 0.500 268 L N 3.479 124.707 121.223 0.009 0.000 2.042 268 L HA -0.187 4.154 4.340 0.002 0.000 0.210 268 L C 1.625 178.495 176.870 -0.000 0.000 1.076 268 L CA 1.553 56.392 54.840 -0.002 0.000 0.749 268 L CB -0.640 41.432 42.059 0.021 0.000 0.893 268 L HN 0.493 nan 8.230 nan 0.000 0.432 269 D N -0.465 119.939 120.400 0.007 0.000 2.087 269 D HA -0.188 4.453 4.640 0.002 0.000 0.192 269 D C 2.263 178.567 176.300 0.007 0.000 0.993 269 D CA 1.015 55.020 54.000 0.009 0.000 0.828 269 D CB -0.099 40.706 40.800 0.009 0.000 0.968 269 D HN 0.270 nan 8.370 nan 0.000 0.448 270 R N 0.437 120.936 120.500 -0.002 0.000 2.083 270 R HA -0.098 4.243 4.340 0.002 0.000 0.237 270 R C 2.693 178.998 176.300 0.008 0.000 1.137 270 R CA 0.558 56.657 56.100 -0.002 0.000 0.951 270 R CB -0.951 29.340 30.300 -0.016 0.000 0.851 270 R HN 0.304 nan 8.270 nan 0.000 0.434 271 L N 0.413 121.633 121.223 -0.004 0.000 2.012 271 L HA -0.206 4.135 4.340 0.002 0.000 0.210 271 L C 2.827 179.718 176.870 0.034 0.000 1.073 271 L CA 1.564 56.414 54.840 0.016 0.000 0.748 271 L CB -0.449 41.601 42.059 -0.015 0.000 0.891 271 L HN 0.210 nan 8.230 nan 0.000 0.431 272 R N -0.883 119.630 120.500 0.023 0.000 2.081 272 R HA -0.150 4.191 4.340 0.002 0.000 0.235 272 R C 2.592 178.919 176.300 0.046 0.000 1.131 272 R CA 1.525 57.643 56.100 0.030 0.000 0.960 272 R CB -0.443 29.870 30.300 0.021 0.000 0.856 272 R HN 0.224 nan 8.270 nan 0.000 0.436 273 S N 0.357 116.084 115.700 0.044 0.000 2.370 273 S HA -0.156 4.315 4.470 0.002 0.000 0.226 273 S C 2.008 176.664 174.600 0.093 0.000 1.033 273 S CA 1.300 59.535 58.200 0.060 0.000 1.011 273 S CB -0.103 63.120 63.200 0.038 0.000 0.852 273 S HN 0.463 nan 8.310 nan 0.000 0.457 274 A N 0.831 123.696 122.820 0.075 0.000 1.902 274 A HA 0.120 4.441 4.320 0.002 0.000 0.217 274 A C 2.345 180.019 177.584 0.151 0.000 1.181 274 A CA 1.810 53.907 52.037 0.099 0.000 0.623 274 A CB -1.635 17.415 19.000 0.084 0.000 0.818 274 A HN 0.606 nan 8.150 nan 0.000 0.443 275 G N -0.217 108.646 108.800 0.105 0.000 2.446 275 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 275 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 275 G C 1.444 176.398 174.900 0.090 0.000 1.168 275 G CA 1.019 46.171 45.100 0.086 0.000 0.771 275 G HN 0.330 nan 8.290 nan 0.000 0.551 276 L N -0.429 120.848 121.223 0.091 0.000 2.079 276 L HA -0.044 4.297 4.340 0.002 0.000 0.210 276 L C 2.559 179.484 176.870 0.092 0.000 1.081 276 L CA 1.510 56.395 54.840 0.074 0.000 0.752 276 L CB -1.014 41.089 42.059 0.073 0.000 0.896 276 L HN 0.268 nan 8.230 nan 0.000 0.433 277 F N 1.221 121.173 119.950 0.003 0.000 2.069 277 F HA -0.300 4.228 4.527 0.001 0.000 0.298 277 F C 2.799 178.594 175.800 -0.008 0.000 1.113 277 F CA 2.385 60.384 58.000 -0.001 0.000 1.214 277 F CB -0.431 38.571 39.000 0.004 0.000 0.978 277 F HN 0.260 nan 8.300 nan 0.000 0.474 278 T N -1.881 112.770 114.554 0.163 0.000 2.759 278 T HA -0.276 4.075 4.350 0.002 0.000 0.269 278 T C 1.809 176.484 174.700 -0.042 0.000 1.042 278 T CA 1.702 63.833 62.100 0.051 0.000 1.140 278 T CB -0.771 68.142 68.868 0.075 0.000 0.864 278 T HN 0.477 nan 8.240 nan 0.000 0.455 279 Q N 0.870 120.653 119.800 -0.029 0.000 2.291 279 Q HA 0.130 4.471 4.340 0.002 0.000 0.206 279 Q C 2.472 178.421 176.000 -0.085 0.000 0.976 279 Q CA 1.158 56.934 55.803 -0.044 0.000 0.875 279 Q CB -0.403 28.322 28.738 -0.022 0.000 0.927 279 Q HN 0.781 nan 8.270 nan 0.000 0.450 280 A N -0.288 122.442 122.820 -0.150 0.000 2.239 280 A HA -0.033 4.288 4.320 0.002 0.000 0.209 280 A C 1.272 178.743 177.584 -0.188 0.000 1.171 280 A CA 0.736 52.656 52.037 -0.194 0.000 0.768 280 A CB 0.233 19.043 19.000 -0.316 0.000 0.790 280 A HN 0.218 nan 8.150 nan 0.000 0.478 281 L N -2.501 118.628 121.223 -0.156 0.000 3.076 281 L HA 0.221 4.562 4.340 0.002 0.000 0.271 281 L C 1.915 178.738 176.870 -0.079 0.000 1.152 281 L CA 0.579 55.346 54.840 -0.123 0.000 0.996 281 L CB -0.796 41.181 42.059 -0.137 0.000 1.453 281 L HN 0.413 nan 8.230 nan 0.000 0.571 282 R N 1.857 122.316 120.500 -0.068 0.000 2.057 282 R HA -0.137 4.204 4.340 0.002 0.000 0.229 282 R C 2.288 178.564 176.300 -0.041 0.000 1.136 282 R CA 2.266 58.337 56.100 -0.047 0.000 0.952 282 R CB -0.203 30.074 30.300 -0.038 0.000 0.848 282 R HN 0.550 nan 8.270 nan 0.000 0.430 283 Q N -0.220 119.555 119.800 -0.042 0.000 2.137 283 Q HA 0.027 4.368 4.340 0.002 0.000 0.198 283 Q C -0.569 175.411 176.000 -0.034 0.000 0.960 283 Q CA 1.214 56.997 55.803 -0.034 0.000 0.847 283 Q CB -0.016 28.703 28.738 -0.032 0.000 0.915 283 Q HN 0.458 nan 8.270 nan 0.000 0.448 284 D N 0.000 120.374 120.400 -0.044 0.000 6.856 284 D HA 0.000 4.641 4.640 0.002 0.000 0.175 284 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 284 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683