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 3h9k_1_E DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP T 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.328 177.300 0.047 0.000 1.155 26 P CA 0.000 63.120 63.100 0.034 0.000 0.800 26 P CB 0.000 31.719 31.700 0.032 0.000 0.726 27 P HA 0.025 nan 4.420 nan 0.000 0.271 27 P C -0.439 176.925 177.300 0.106 0.000 1.233 27 P CA 0.023 63.169 63.100 0.077 0.000 0.795 27 P CB 0.838 32.575 31.700 0.062 0.000 0.936 28 H N -0.532 118.562 119.070 0.040 0.000 2.487 28 H HA 0.190 4.745 4.556 -0.002 0.000 0.333 28 H C 1.524 176.917 175.328 0.109 0.000 1.114 28 H CA 0.424 56.497 56.048 0.042 0.000 1.310 28 H CB 1.586 31.331 29.762 -0.028 0.000 1.462 28 H HN 0.628 nan 8.280 nan 0.000 0.516 29 G N 3.181 111.970 108.800 -0.018 0.000 2.450 29 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.220 29 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.220 29 G C 1.305 176.580 174.900 0.624 0.000 1.130 29 G CA 0.773 46.096 45.100 0.372 0.000 0.760 29 G HN 0.757 nan 8.290 nan 0.000 0.557 30 E N -0.096 120.522 120.200 0.696 0.000 2.268 30 E HA 0.015 4.364 4.350 -0.002 0.000 0.195 30 E C 2.429 179.296 176.600 0.445 0.000 0.995 30 E CA 0.078 56.829 56.400 0.585 0.000 0.836 30 E CB -0.187 29.655 29.700 0.237 0.000 0.763 30 E HN 0.461 nan 8.360 nan 0.000 0.491 31 L N 0.743 122.167 121.223 0.336 0.000 2.043 31 L HA -0.295 4.044 4.340 -0.002 0.000 0.212 31 L C 2.685 179.674 176.870 0.198 0.000 1.075 31 L CA 1.288 56.254 54.840 0.211 0.000 0.752 31 L CB -0.585 41.565 42.059 0.152 0.000 0.891 31 L HN 0.281 nan 8.230 nan 0.000 0.432 32 Q N -0.846 119.075 119.800 0.202 0.000 2.112 32 Q HA -0.287 4.052 4.340 -0.002 0.000 0.206 32 Q C 2.046 178.165 176.000 0.198 0.000 0.987 32 Q CA 2.286 58.154 55.803 0.108 0.000 0.858 32 Q CB -0.535 28.172 28.738 -0.052 0.000 0.905 32 Q HN 0.580 nan 8.270 nan 0.000 0.420 33 Y N 1.198 121.660 120.300 0.271 0.000 2.109 33 Y HA -0.199 4.351 4.550 -0.001 0.000 0.285 33 Y C 2.219 178.234 175.900 0.192 0.000 1.131 33 Y CA 1.503 59.779 58.100 0.292 0.000 1.121 33 Y CB -0.380 38.296 38.460 0.359 0.000 0.987 33 Y HN -0.017 nan 8.280 nan 0.000 0.495 34 L N -0.133 121.221 121.223 0.218 0.000 2.079 34 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 34 L C 2.698 179.574 176.870 0.009 0.000 1.081 34 L CA 1.185 56.071 54.840 0.077 0.000 0.752 34 L CB -1.351 40.810 42.059 0.170 0.000 0.896 34 L HN 0.460 nan 8.230 nan 0.000 0.433 35 G N -0.558 108.267 108.800 0.043 0.000 2.450 35 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 35 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 35 G C 1.547 176.447 174.900 -0.000 0.000 1.130 35 G CA 0.422 45.536 45.100 0.022 0.000 0.760 35 G HN 0.455 nan 8.290 nan 0.000 0.557 36 Q N -0.472 119.302 119.800 -0.043 0.000 2.163 36 Q HA 0.087 4.426 4.340 -0.002 0.000 0.198 36 Q C 2.573 178.562 176.000 -0.018 0.000 0.954 36 Q CA 0.240 56.020 55.803 -0.037 0.000 0.851 36 Q CB -0.048 28.644 28.738 -0.077 0.000 0.928 36 Q HN 0.340 nan 8.270 nan 0.000 0.459 37 I N 2.257 122.756 120.570 -0.118 0.000 2.118 37 I HA -0.329 3.840 4.170 -0.002 0.000 0.241 37 I C 2.644 178.762 176.117 0.001 0.000 1.070 37 I CA 1.915 63.164 61.300 -0.086 0.000 1.327 37 I CB -1.321 36.605 38.000 -0.124 0.000 1.034 37 I HN 0.408 nan 8.210 nan 0.000 0.405 38 Q N -0.268 119.544 119.800 0.019 0.000 2.172 38 Q HA -0.258 4.082 4.340 -0.002 0.000 0.200 38 Q C 2.164 178.192 176.000 0.046 0.000 0.964 38 Q CA 1.716 57.539 55.803 0.033 0.000 0.855 38 Q CB -0.901 27.859 28.738 0.036 0.000 0.918 38 Q HN 0.549 nan 8.270 nan 0.000 0.444 39 H N 1.186 120.244 119.070 -0.021 0.000 2.421 39 H HA -0.068 4.487 4.556 -0.001 0.000 0.298 39 H C 1.702 177.023 175.328 -0.011 0.000 1.087 39 H CA 1.803 57.841 56.048 -0.017 0.000 1.330 39 H CB 0.143 29.889 29.762 -0.027 0.000 1.388 39 H HN 0.244 nan 8.280 nan 0.000 0.526 40 I N 0.080 120.655 120.570 0.008 0.000 2.286 40 I HA -0.190 3.980 4.170 -0.002 0.000 0.245 40 I C 2.312 178.401 176.117 -0.047 0.000 1.104 40 I CA 0.821 62.106 61.300 -0.024 0.000 1.397 40 I CB -1.081 36.940 38.000 0.034 0.000 1.072 40 I HN 0.345 nan 8.210 nan 0.000 0.417 41 L N -0.002 121.207 121.223 -0.025 0.000 2.056 41 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 41 L C 2.737 179.580 176.870 -0.045 0.000 1.078 41 L CA 1.269 56.098 54.840 -0.019 0.000 0.749 41 L CB -0.577 41.483 42.059 0.003 0.000 0.901 41 L HN 0.139 nan 8.230 nan 0.000 0.433 42 R N -0.049 120.409 120.500 -0.069 0.000 2.062 42 R HA 0.012 4.351 4.340 -0.002 0.000 0.213 42 R C 1.723 177.949 176.300 -0.124 0.000 1.214 42 R CA 1.304 57.356 56.100 -0.080 0.000 0.951 42 R CB -0.855 29.404 30.300 -0.069 0.000 0.804 42 R HN 0.256 nan 8.270 nan 0.000 0.473 43 C N 1.381 120.547 119.300 -0.223 0.000 2.379 43 C HA 0.353 4.812 4.460 -0.002 0.000 0.376 43 C C 0.776 175.627 174.990 -0.232 0.000 1.323 43 C CA -0.633 58.238 59.018 -0.246 0.000 1.575 43 C CB -1.870 25.667 27.740 -0.339 0.000 1.661 43 C HN 0.446 nan 8.230 nan 0.000 0.594 44 G N 0.492 109.199 108.800 -0.154 0.000 2.487 44 G HA2 0.529 4.488 3.960 -0.002 0.000 0.314 44 G HA3 0.529 4.488 3.960 -0.002 0.000 0.314 44 G C 0.089 174.960 174.900 -0.049 0.000 1.267 44 G CA -0.135 44.912 45.100 -0.090 0.000 0.937 44 G HN 0.325 nan 8.290 nan 0.000 0.481 45 V N 1.533 121.429 119.914 -0.030 0.000 3.950 45 V HA 0.604 4.723 4.120 -0.002 0.000 0.265 45 V C 0.578 176.657 176.094 -0.025 0.000 0.909 45 V CA -0.547 61.738 62.300 -0.025 0.000 0.910 45 V CB 0.255 32.067 31.823 -0.018 0.000 1.213 45 V HN 0.804 nan 8.190 nan 0.000 0.409 46 R N -0.538 119.944 120.500 -0.029 0.000 2.725 46 R HA 0.699 5.039 4.340 -0.002 0.000 0.277 46 R C -0.870 175.403 176.300 -0.046 0.000 0.987 46 R CA -0.770 55.305 56.100 -0.041 0.000 0.901 46 R CB 1.884 32.158 30.300 -0.043 0.000 1.207 46 R HN 0.963 nan 8.270 nan 0.000 0.463 47 K N 1.104 121.464 120.400 -0.068 0.000 2.507 47 K HA 0.322 4.641 4.320 -0.002 0.000 0.284 47 K C -1.492 175.043 176.600 -0.109 0.000 1.038 47 K CA -0.748 55.497 56.287 -0.070 0.000 0.903 47 K CB 1.803 34.273 32.500 -0.049 0.000 1.531 47 K HN 0.548 nan 8.250 nan 0.000 0.430 48 D N -0.075 120.267 120.400 -0.096 0.000 2.592 48 D HA 0.284 4.923 4.640 -0.002 0.000 0.259 48 D C -0.850 175.377 176.300 -0.122 0.000 1.144 48 D CA -0.158 53.774 54.000 -0.114 0.000 1.080 48 D CB 1.007 41.767 40.800 -0.067 0.000 1.225 48 D HN 0.423 nan 8.370 nan 0.000 0.619 49 D N -1.011 119.328 120.400 -0.103 0.000 2.668 49 D HA 0.228 4.867 4.640 -0.002 0.000 0.249 49 D C 0.702 177.005 176.300 0.005 0.000 1.150 49 D CA -0.612 53.353 54.000 -0.058 0.000 1.090 49 D CB 0.810 41.577 40.800 -0.055 0.000 1.244 49 D HN 0.178 nan 8.370 nan 0.000 0.636 50 R N -0.660 119.868 120.500 0.046 0.000 2.115 50 R HA -0.083 4.256 4.340 -0.002 0.000 0.230 50 R C 1.821 178.148 176.300 0.045 0.000 1.111 50 R CA 2.027 58.161 56.100 0.058 0.000 0.976 50 R CB -0.116 30.237 30.300 0.089 0.000 0.870 50 R HN 0.679 nan 8.270 nan 0.000 0.445 51 T N -4.557 110.025 114.554 0.047 0.000 2.978 51 T HA 0.287 4.636 4.350 -0.002 0.000 0.248 51 T C 0.564 175.277 174.700 0.022 0.000 1.018 51 T CA 0.342 62.465 62.100 0.038 0.000 1.026 51 T CB 1.121 70.020 68.868 0.051 0.000 1.032 51 T HN 0.288 nan 8.240 nan 0.000 0.485 52 G N -0.237 108.572 108.800 0.014 0.000 3.448 52 G HA2 0.172 4.131 3.960 -0.002 0.000 0.685 52 G HA3 0.172 4.131 3.960 -0.002 0.000 0.685 52 G C -0.072 174.828 174.900 0.001 0.000 1.151 52 G CA -0.134 44.962 45.100 -0.007 0.000 1.023 52 G HN 0.353 nan 8.290 nan 0.000 0.499 53 T N 0.122 114.660 114.554 -0.026 0.000 3.304 53 T HA 0.568 4.917 4.350 -0.002 0.000 0.269 53 T C 1.150 175.810 174.700 -0.068 0.000 0.895 53 T CA 1.354 63.451 62.100 -0.004 0.000 0.948 53 T CB 0.576 69.510 68.868 0.110 0.000 1.242 53 T HN 2.622 nan 8.240 nan 0.000 0.522 54 G N 2.200 110.902 108.800 -0.162 0.000 3.367 54 G HA2 0.264 4.224 3.960 -0.002 0.000 0.686 54 G HA3 0.264 4.224 3.960 -0.002 0.000 0.686 54 G C -0.439 174.277 174.900 -0.307 0.000 1.146 54 G CA -0.440 44.551 45.100 -0.181 0.000 0.913 54 G HN 0.788 nan 8.290 nan 0.000 0.554 55 T N -0.717 113.649 114.554 -0.313 0.000 2.923 55 T HA 0.648 4.997 4.350 -0.002 0.000 0.311 55 T C -0.677 173.926 174.700 -0.162 0.000 1.183 55 T CA -0.927 60.963 62.100 -0.350 0.000 1.020 55 T CB 2.165 70.633 68.868 -0.666 0.000 1.165 55 T HN 1.051 nan 8.240 nan 0.000 0.482 56 L N 2.791 123.966 121.223 -0.081 0.000 2.302 56 L HA 0.522 4.861 4.340 -0.002 0.000 0.285 56 L C 0.366 177.252 176.870 0.027 0.000 1.090 56 L CA 0.390 55.216 54.840 -0.023 0.000 0.866 56 L CB 0.220 42.278 42.059 -0.003 0.000 1.244 56 L HN 0.844 nan 8.230 nan 0.000 0.435 57 S N 1.715 117.433 115.700 0.030 0.000 2.693 57 S HA 0.853 5.322 4.470 -0.002 0.000 0.276 57 S C -0.604 174.039 174.600 0.072 0.000 1.192 57 S CA -0.598 57.654 58.200 0.087 0.000 0.994 57 S CB 1.946 65.205 63.200 0.098 0.000 1.012 57 S HN 0.262 nan 8.310 nan 0.000 0.550 58 V N 1.280 121.261 119.914 0.110 0.000 3.077 58 V HA 0.424 4.543 4.120 -0.002 0.000 0.299 58 V C -1.745 174.464 176.094 0.192 0.000 1.276 58 V CA -0.739 61.633 62.300 0.119 0.000 0.993 58 V CB 1.946 33.830 31.823 0.101 0.000 1.076 58 V HN 0.841 nan 8.190 nan 0.000 0.434 59 F N 2.852 122.811 119.950 0.015 0.000 2.434 59 F HA 0.758 5.284 4.527 -0.002 0.000 0.355 59 F C 0.368 176.166 175.800 -0.003 0.000 1.115 59 F CA 0.571 58.572 58.000 0.002 0.000 1.010 59 F CB 1.483 40.487 39.000 0.007 0.000 1.234 59 F HN 0.872 nan 8.300 nan 0.000 0.439 60 G N 7.137 115.664 108.800 -0.455 0.000 2.730 60 G HA2 0.019 3.978 3.960 -0.002 0.000 0.644 60 G HA3 0.019 3.978 3.960 -0.002 0.000 0.644 60 G C -1.384 173.375 174.900 -0.234 0.000 1.168 60 G CA -0.829 44.033 45.100 -0.397 0.000 1.240 60 G HN 0.569 nan 8.290 nan 0.000 0.551 61 M N 1.041 120.478 119.600 -0.273 0.000 2.550 61 M HA 0.650 5.129 4.480 -0.002 0.000 0.292 61 M C -0.442 175.701 176.300 -0.263 0.000 1.221 61 M CA -0.784 54.379 55.300 -0.229 0.000 0.873 61 M CB 2.910 35.393 32.600 -0.194 0.000 1.727 61 M HN 0.526 nan 8.290 nan 0.000 0.459 62 Q N 1.250 120.913 119.800 -0.228 0.000 2.295 62 Q HA 0.771 5.110 4.340 -0.002 0.000 0.268 62 Q C -2.194 173.677 176.000 -0.215 0.000 1.010 62 Q CA -0.454 55.210 55.803 -0.231 0.000 0.856 62 Q CB 2.946 31.562 28.738 -0.204 0.000 1.349 62 Q HN 0.889 nan 8.270 nan 0.000 0.412 63 A N 3.398 126.082 122.820 -0.227 0.000 2.449 63 A HA 0.727 5.046 4.320 -0.002 0.000 0.302 63 A C -1.503 175.798 177.584 -0.471 0.000 1.048 63 A CA -0.686 51.153 52.037 -0.330 0.000 0.708 63 A CB 1.773 20.586 19.000 -0.311 0.000 1.274 63 A HN 0.738 nan 8.150 nan 0.000 0.410 64 R N 1.597 121.801 120.500 -0.494 0.000 2.294 64 R HA 0.597 4.936 4.340 -0.002 0.000 0.319 64 R C -1.894 174.112 176.300 -0.490 0.000 0.984 64 R CA -0.250 55.617 56.100 -0.388 0.000 0.861 64 R CB 0.657 30.823 30.300 -0.223 0.000 1.104 64 R HN 0.683 nan 8.270 nan 0.000 0.451 65 Y N 1.669 121.959 120.300 -0.016 0.000 2.331 65 Y HA 0.244 4.793 4.550 -0.002 0.000 0.334 65 Y C 0.313 176.226 175.900 0.023 0.000 0.960 65 Y CA -0.561 57.560 58.100 0.034 0.000 1.130 65 Y CB 2.264 40.769 38.460 0.076 0.000 1.164 65 Y HN 0.512 nan 8.280 nan 0.000 0.458 66 S N 3.551 119.333 115.700 0.138 0.000 2.548 66 S HA 0.382 4.851 4.470 -0.002 0.000 0.277 66 S C 0.278 174.919 174.600 0.069 0.000 1.315 66 S CA -0.427 57.825 58.200 0.086 0.000 1.050 66 S CB 0.270 63.509 63.200 0.065 0.000 0.918 66 S HN 0.746 nan 8.310 nan 0.000 0.497 67 L N 4.682 125.944 121.223 0.065 0.000 2.910 67 L HA 0.341 4.680 4.340 -0.002 0.000 0.252 67 L C 0.429 177.343 176.870 0.074 0.000 1.195 67 L CA -0.173 54.713 54.840 0.077 0.000 1.003 67 L CB -0.057 42.027 42.059 0.042 0.000 1.328 67 L HN 0.470 nan 8.230 nan 0.000 0.540 68 R N 1.564 122.102 120.500 0.064 0.000 2.248 68 R HA 0.114 4.453 4.340 -0.002 0.000 0.337 68 R C -0.298 176.057 176.300 0.091 0.000 1.106 68 R CA -0.315 55.820 56.100 0.059 0.000 0.959 68 R CB 0.230 30.556 30.300 0.042 0.000 1.075 68 R HN 0.087 nan 8.270 nan 0.000 0.480 69 D N 2.033 122.507 120.400 0.124 0.000 2.907 69 D HA -0.161 4.478 4.640 -0.002 0.000 0.226 69 D C -0.585 175.802 176.300 0.146 0.000 1.141 69 D CA 1.773 55.853 54.000 0.133 0.000 0.779 69 D CB -0.353 40.501 40.800 0.089 0.000 1.095 69 D HN 0.863 nan 8.370 nan 0.000 0.430 70 E N -1.163 119.151 120.200 0.190 0.000 2.396 70 E HA 0.462 4.811 4.350 -0.002 0.000 0.280 70 E C -1.467 175.227 176.600 0.156 0.000 1.065 70 E CA -0.984 55.512 56.400 0.160 0.000 0.831 70 E CB 1.032 30.820 29.700 0.147 0.000 1.272 70 E HN -0.019 nan 8.360 nan 0.000 0.443 71 F N 2.651 122.520 119.950 -0.135 0.000 2.499 71 F HA 0.417 4.943 4.527 -0.001 0.000 0.333 71 F C -2.271 173.170 175.800 -0.598 0.000 1.138 71 F CA -2.545 55.263 58.000 -0.320 0.000 0.945 71 F CB 2.140 40.851 39.000 -0.481 0.000 1.181 71 F HN 0.211 nan 8.300 nan 0.000 0.435 72 P HA -0.036 nan 4.420 nan 0.000 0.238 72 P C -0.639 176.002 177.300 -1.100 0.000 1.679 72 P CA 0.241 62.314 63.100 -1.711 0.000 1.080 72 P CB 0.055 31.044 31.700 -1.184 0.000 1.961 73 L N 3.780 124.682 121.223 -0.535 0.000 2.321 73 L HA 0.235 4.574 4.340 -0.002 0.000 0.272 73 L C 0.315 177.379 176.870 0.324 0.000 1.050 73 L CA -0.905 53.890 54.840 -0.074 0.000 0.893 73 L CB 0.138 42.099 42.059 -0.163 0.000 1.272 73 L HN 0.074 nan 8.230 nan 0.000 0.435 74 L N 3.548 124.954 121.223 0.305 0.000 2.742 74 L HA -0.119 4.220 4.340 -0.002 0.000 0.297 74 L C 1.342 178.420 176.870 0.346 0.000 1.238 74 L CA 1.009 56.059 54.840 0.350 0.000 0.895 74 L CB -0.150 41.912 42.059 0.005 0.000 1.166 74 L HN 0.761 nan 8.230 nan 0.000 0.494 75 T N -3.824 110.861 114.554 0.217 0.000 2.990 75 T HA -0.061 4.288 4.350 -0.002 0.000 0.249 75 T C 1.678 176.402 174.700 0.040 0.000 1.039 75 T CA 0.416 62.563 62.100 0.079 0.000 1.036 75 T CB -0.035 68.798 68.868 -0.057 0.000 0.994 75 T HN 0.758 nan 8.240 nan 0.000 0.489 76 T N -0.236 114.376 114.554 0.097 0.000 2.803 76 T HA 0.015 4.364 4.350 -0.002 0.000 0.269 76 T C 1.458 176.255 174.700 0.162 0.000 1.052 76 T CA 0.739 62.950 62.100 0.184 0.000 1.136 76 T CB -0.052 68.906 68.868 0.150 0.000 0.864 76 T HN 0.184 nan 8.240 nan 0.000 0.467 77 K N 0.376 120.847 120.400 0.118 0.000 4.267 77 K HA 0.500 4.819 4.320 -0.002 0.000 0.252 77 K C -0.324 176.333 176.600 0.095 0.000 1.021 77 K CA -0.648 55.701 56.287 0.104 0.000 1.869 77 K CB 0.825 33.384 32.500 0.099 0.000 3.055 77 K HN 0.030 nan 8.250 nan 0.000 0.788 78 R N 0.913 121.489 120.500 0.126 0.000 2.725 78 R HA 0.229 4.568 4.340 -0.002 0.000 0.276 78 R C -1.743 174.702 176.300 0.242 0.000 1.189 78 R CA -0.247 55.956 56.100 0.172 0.000 1.083 78 R CB 0.636 30.994 30.300 0.097 0.000 1.262 78 R HN 0.222 nan 8.270 nan 0.000 0.415 79 V N 4.980 125.103 119.914 0.348 0.000 2.539 79 V HA 0.382 4.501 4.120 -0.002 0.000 0.292 79 V C 0.625 176.975 176.094 0.425 0.000 1.045 79 V CA -0.722 61.779 62.300 0.335 0.000 0.945 79 V CB 1.262 33.228 31.823 0.239 0.000 0.993 79 V HN 0.577 nan 8.190 nan 0.000 0.464 80 F N 4.912 125.021 119.950 0.264 0.000 2.662 80 F HA 0.093 4.619 4.527 -0.002 0.000 0.365 80 F C 1.144 177.053 175.800 0.182 0.000 1.222 80 F CA -1.194 56.951 58.000 0.241 0.000 1.315 80 F CB -0.676 38.488 39.000 0.273 0.000 1.711 80 F HN 0.808 nan 8.300 nan 0.000 0.651 81 W N 3.333 124.624 121.300 -0.016 0.000 2.290 81 W HA -0.388 4.271 4.660 -0.002 0.000 0.318 81 W C 1.928 178.194 176.519 -0.422 0.000 1.248 81 W CA 2.160 59.342 57.345 -0.271 0.000 1.263 81 W CB -0.093 29.230 29.460 -0.229 0.000 1.147 81 W HN 0.427 nan 8.180 nan 0.000 0.494 82 K N 0.171 120.279 120.400 -0.487 0.000 2.103 82 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 82 K C 2.208 178.214 176.600 -0.990 0.000 1.048 82 K CA 2.017 57.899 56.287 -0.675 0.000 0.930 82 K CB -0.813 31.537 32.500 -0.250 0.000 0.716 82 K HN 0.193 nan 8.250 nan 0.000 0.444 83 G N 0.419 108.244 108.800 -1.625 0.000 2.414 83 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.215 83 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.215 83 G C 1.485 176.088 174.900 -0.495 0.000 1.188 83 G CA 0.740 45.209 45.100 -1.053 0.000 0.783 83 G HN 0.184 nan 8.290 nan 0.000 0.537 84 V N 0.803 120.247 119.914 -0.782 0.000 2.231 84 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 84 V C 2.737 178.305 176.094 -0.877 0.000 1.054 84 V CA 1.991 63.661 62.300 -1.049 0.000 1.015 84 V CB -0.542 30.611 31.823 -1.116 0.000 0.638 84 V HN 0.357 nan 8.190 nan 0.000 0.444 85 L N 0.032 120.537 121.223 -1.195 0.000 1.989 85 L HA -0.142 4.197 4.340 -0.002 0.000 0.211 85 L C 2.436 178.917 176.870 -0.648 0.000 1.071 85 L CA 2.003 56.187 54.840 -1.093 0.000 0.749 85 L CB -1.053 40.176 42.059 -1.384 0.000 0.890 85 L HN 0.312 nan 8.230 nan 0.000 0.431 86 E N -0.417 119.458 120.200 -0.542 0.000 2.268 86 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 86 E C 2.060 178.490 176.600 -0.284 0.000 0.995 86 E CA 0.802 56.996 56.400 -0.344 0.000 0.836 86 E CB 0.017 29.537 29.700 -0.301 0.000 0.763 86 E HN 0.649 nan 8.360 nan 0.000 0.491 87 E N 0.243 120.242 120.200 -0.335 0.000 2.112 87 E HA -0.127 4.222 4.350 -0.002 0.000 0.190 87 E C 2.086 178.356 176.600 -0.551 0.000 0.979 87 E CA 0.255 56.445 56.400 -0.351 0.000 0.814 87 E CB 0.107 29.689 29.700 -0.196 0.000 0.762 87 E HN 0.072 nan 8.360 nan 0.000 0.460 88 L N 1.060 122.034 121.223 -0.414 0.000 2.056 88 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 88 L C 2.175 178.969 176.870 -0.127 0.000 1.078 88 L CA 1.381 56.070 54.840 -0.251 0.000 0.749 88 L CB -0.390 41.515 42.059 -0.258 0.000 0.901 88 L HN 0.155 nan 8.230 nan 0.000 0.433 89 L N -2.124 119.011 121.223 -0.147 0.000 2.131 89 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 89 L C 2.333 179.227 176.870 0.038 0.000 1.092 89 L CA 1.313 56.139 54.840 -0.024 0.000 0.759 89 L CB -0.717 41.323 42.059 -0.032 0.000 0.903 89 L HN 0.508 nan 8.230 nan 0.000 0.435 90 W N 0.546 121.694 121.300 -0.253 0.000 2.381 90 W HA -0.174 4.485 4.660 -0.002 0.000 0.301 90 W C 2.175 178.599 176.519 -0.159 0.000 1.205 90 W CA 1.099 58.294 57.345 -0.251 0.000 1.285 90 W CB -0.277 28.939 29.460 -0.406 0.000 1.133 90 W HN -0.012 nan 8.180 nan 0.000 0.521 91 F N 0.726 120.531 119.950 -0.242 0.000 2.113 91 F HA -0.193 4.333 4.527 -0.002 0.000 0.297 91 F C 2.310 178.002 175.800 -0.182 0.000 1.103 91 F CA 0.971 58.689 58.000 -0.470 0.000 1.248 91 F CB -1.593 37.019 39.000 -0.645 0.000 0.999 91 F HN -0.236 nan 8.300 nan 0.000 0.475 92 I N 0.432 121.140 120.570 0.229 0.000 2.315 92 I HA -0.292 3.877 4.170 -0.002 0.000 0.251 92 I C 1.967 178.166 176.117 0.137 0.000 1.125 92 I CA 1.427 62.873 61.300 0.243 0.000 1.392 92 I CB -1.461 36.668 38.000 0.215 0.000 1.065 92 I HN 0.230 nan 8.210 nan 0.000 0.424 93 K N 0.505 120.948 120.400 0.071 0.000 2.439 93 K HA 0.051 4.370 4.320 -0.002 0.000 0.197 93 K C 1.370 178.001 176.600 0.051 0.000 1.041 93 K CA 0.739 57.062 56.287 0.062 0.000 0.970 93 K CB -0.117 32.416 32.500 0.056 0.000 0.773 93 K HN 0.515 nan 8.250 nan 0.000 0.479 94 G N 1.921 110.720 108.800 -0.003 0.000 2.143 94 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.248 94 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.248 94 G C 0.126 175.022 174.900 -0.008 0.000 0.991 94 G CA 0.516 45.631 45.100 0.026 0.000 0.689 94 G HN 0.355 nan 8.290 nan 0.000 0.522 95 S N -0.395 115.179 115.700 -0.210 0.000 2.585 95 S HA 0.590 5.059 4.470 -0.002 0.000 0.273 95 S C 1.410 175.762 174.600 -0.413 0.000 1.339 95 S CA 1.231 59.289 58.200 -0.237 0.000 1.028 95 S CB 0.857 63.906 63.200 -0.252 0.000 0.906 95 S HN 1.187 nan 8.310 nan 0.000 0.528 96 T N 0.569 115.065 114.554 -0.097 0.000 3.275 96 T HA 0.256 4.605 4.350 -0.002 0.000 0.298 96 T C -0.227 174.578 174.700 0.175 0.000 0.988 96 T CA -0.606 61.459 62.100 -0.060 0.000 0.936 96 T CB -0.481 68.390 68.868 0.005 0.000 1.159 96 T HN 0.483 nan 8.240 nan 0.000 0.519 97 N N 1.393 120.282 118.700 0.314 0.000 2.457 97 N HA 0.627 5.367 4.740 -0.002 0.000 0.250 97 N C 1.193 176.942 175.510 0.398 0.000 0.982 97 N CA -0.139 53.099 53.050 0.314 0.000 0.941 97 N CB 1.389 40.010 38.487 0.223 0.000 1.120 97 N HN 0.190 nan 8.380 nan 0.000 0.505 98 A N 4.382 127.362 122.820 0.266 0.000 1.972 98 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 98 A C 1.786 179.342 177.584 -0.048 0.000 1.169 98 A CA 1.316 53.402 52.037 0.081 0.000 0.635 98 A CB -0.275 18.818 19.000 0.155 0.000 0.810 98 A HN 0.767 nan 8.150 nan 0.000 0.446 99 K N -0.655 119.763 120.400 0.030 0.000 2.362 99 K HA -0.121 4.198 4.320 -0.002 0.000 0.200 99 K C 1.806 178.391 176.600 -0.025 0.000 1.046 99 K CA 1.253 57.540 56.287 0.000 0.000 0.952 99 K CB -0.020 32.500 32.500 0.033 0.000 0.753 99 K HN 0.682 nan 8.250 nan 0.000 0.466 100 E N 0.481 120.684 120.200 0.004 0.000 2.371 100 E HA -0.104 4.245 4.350 -0.002 0.000 0.194 100 E C 1.647 178.155 176.600 -0.152 0.000 1.012 100 E CA 0.206 56.617 56.400 0.018 0.000 0.860 100 E CB 0.261 30.078 29.700 0.196 0.000 0.811 100 E HN 0.087 nan 8.360 nan 0.000 0.502 101 L N 0.103 121.063 121.223 -0.438 0.000 2.168 101 L HA 0.004 4.343 4.340 -0.002 0.000 0.203 101 L C 2.124 178.793 176.870 -0.335 0.000 1.078 101 L CA 1.563 56.005 54.840 -0.663 0.000 0.780 101 L CB -0.228 41.029 42.059 -1.336 0.000 0.939 101 L HN 0.087 nan 8.230 nan 0.000 0.451 102 S N -1.462 114.096 115.700 -0.236 0.000 2.507 102 S HA -0.116 4.353 4.470 -0.002 0.000 0.235 102 S C 1.882 176.434 174.600 -0.079 0.000 0.988 102 S CA 0.811 58.938 58.200 -0.122 0.000 0.944 102 S CB -1.002 62.150 63.200 -0.080 0.000 0.762 102 S HN 0.606 nan 8.310 nan 0.000 0.526 103 S N 1.018 116.669 115.700 -0.082 0.000 2.607 103 S HA 0.182 4.651 4.470 -0.002 0.000 0.224 103 S C 1.292 175.866 174.600 -0.045 0.000 0.969 103 S CA -0.153 58.020 58.200 -0.046 0.000 0.927 103 S CB -0.161 63.021 63.200 -0.029 0.000 0.772 103 S HN 0.370 nan 8.310 nan 0.000 0.533 104 K N 0.435 120.793 120.400 -0.070 0.000 2.358 104 K HA 0.329 4.648 4.320 -0.002 0.000 0.200 104 K C 1.218 177.792 176.600 -0.043 0.000 1.030 104 K CA 0.548 56.797 56.287 -0.064 0.000 1.097 104 K CB 0.446 32.885 32.500 -0.101 0.000 0.862 104 K HN 0.519 nan 8.250 nan 0.000 0.534 105 G N 1.072 109.857 108.800 -0.026 0.000 2.159 105 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.227 105 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.227 105 G C -0.063 174.883 174.900 0.076 0.000 0.986 105 G CA -0.024 45.090 45.100 0.024 0.000 0.651 105 G HN 0.087 nan 8.290 nan 0.000 0.523 106 V N 0.948 120.868 119.914 0.010 0.000 2.328 106 V HA 0.485 4.604 4.120 -0.002 0.000 0.278 106 V C 0.411 176.498 176.094 -0.012 0.000 1.021 106 V CA -0.393 61.942 62.300 0.059 0.000 0.838 106 V CB 1.460 33.236 31.823 -0.078 0.000 0.999 106 V HN 0.271 nan 8.190 nan 0.000 0.447 107 K N 5.267 125.685 120.400 0.030 0.000 3.045 107 K HA 0.412 4.731 4.320 -0.002 0.000 0.214 107 K C 0.799 177.375 176.600 -0.041 0.000 1.213 107 K CA -0.082 56.191 56.287 -0.025 0.000 1.111 107 K CB 0.439 32.922 32.500 -0.028 0.000 1.454 107 K HN 0.784 nan 8.250 nan 0.000 0.498 108 I N -4.171 116.373 120.570 -0.043 0.000 4.035 108 I HA 0.189 4.358 4.170 -0.002 0.000 0.321 108 I C 0.606 176.577 176.117 -0.244 0.000 1.289 108 I CA -0.146 61.068 61.300 -0.144 0.000 1.236 108 I CB 0.175 38.067 38.000 -0.180 0.000 1.076 108 I HN 0.234 nan 8.210 nan 0.000 0.418 109 W N 2.113 123.310 121.300 -0.172 0.000 3.132 109 W HA 0.248 4.907 4.660 -0.001 0.000 0.364 109 W C 1.462 177.918 176.519 -0.106 0.000 1.129 109 W CA -0.286 56.985 57.345 -0.123 0.000 1.815 109 W CB 0.278 29.653 29.460 -0.142 0.000 1.099 109 W HN 0.028 nan 8.180 nan 0.000 0.605 110 D N 0.281 120.702 120.400 0.035 0.000 2.137 110 D HA -0.087 4.552 4.640 -0.002 0.000 0.202 110 D C 2.215 178.508 176.300 -0.012 0.000 0.970 110 D CA 1.383 55.394 54.000 0.018 0.000 0.837 110 D CB -0.502 40.292 40.800 -0.009 0.000 0.981 110 D HN 0.121 nan 8.370 nan 0.000 0.475 111 A N 1.130 123.902 122.820 -0.079 0.000 2.125 111 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 111 A C 1.730 179.180 177.584 -0.223 0.000 1.156 111 A CA 1.082 53.049 52.037 -0.118 0.000 0.671 111 A CB -0.227 18.679 19.000 -0.157 0.000 0.794 111 A HN 0.143 nan 8.150 nan 0.000 0.459 112 N N -0.964 117.589 118.700 -0.244 0.000 2.254 112 N HA 0.035 4.774 4.740 -0.002 0.000 0.190 112 N C 1.310 176.844 175.510 0.039 0.000 1.107 112 N CA 0.900 53.702 53.050 -0.413 0.000 0.869 112 N CB 0.487 38.757 38.487 -0.362 0.000 0.983 112 N HN 0.457 nan 8.380 nan 0.000 0.487 113 G N 0.344 109.211 108.800 0.113 0.000 3.192 113 G HA2 0.005 3.964 3.960 -0.002 0.000 0.239 113 G HA3 0.005 3.964 3.960 -0.002 0.000 0.239 113 G C 0.500 175.500 174.900 0.166 0.000 1.084 113 G CA -0.121 45.088 45.100 0.181 0.000 0.784 113 G HN 0.242 nan 8.290 nan 0.000 0.540 114 S N -0.187 115.605 115.700 0.153 0.000 2.593 114 S HA 0.259 4.728 4.470 -0.002 0.000 0.269 114 S C 1.451 176.152 174.600 0.169 0.000 1.334 114 S CA -0.193 58.089 58.200 0.136 0.000 1.015 114 S CB 1.973 65.240 63.200 0.111 0.000 0.912 114 S HN 0.235 nan 8.310 nan 0.000 0.541 115 R N 1.043 121.617 120.500 0.124 0.000 2.083 115 R HA -0.148 4.191 4.340 -0.002 0.000 0.237 115 R C 1.351 177.722 176.300 0.117 0.000 1.137 115 R CA 2.322 58.490 56.100 0.112 0.000 0.951 115 R CB -0.980 29.367 30.300 0.077 0.000 0.851 115 R HN 0.799 nan 8.270 nan 0.000 0.434 116 D N -0.433 120.037 120.400 0.116 0.000 2.120 116 D HA -0.216 4.423 4.640 -0.002 0.000 0.191 116 D C 1.601 177.980 176.300 0.132 0.000 0.994 116 D CA 1.766 55.830 54.000 0.106 0.000 0.838 116 D CB -0.532 40.333 40.800 0.109 0.000 0.976 116 D HN 0.227 nan 8.370 nan 0.000 0.447 117 F N 0.903 120.886 119.950 0.056 0.000 2.095 117 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 117 F C 2.303 178.165 175.800 0.103 0.000 1.104 117 F CA 1.196 59.238 58.000 0.069 0.000 1.232 117 F CB -0.291 38.754 39.000 0.076 0.000 0.987 117 F HN -0.056 nan 8.300 nan 0.000 0.475 118 L N -0.036 121.371 121.223 0.307 0.000 2.043 118 L HA -0.297 4.042 4.340 -0.002 0.000 0.212 118 L C 2.010 178.952 176.870 0.120 0.000 1.075 118 L CA 1.821 56.845 54.840 0.306 0.000 0.752 118 L CB -0.822 41.424 42.059 0.311 0.000 0.891 118 L HN 0.143 nan 8.230 nan 0.000 0.432 119 D N -0.706 119.719 120.400 0.042 0.000 2.144 119 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 119 D C 2.224 178.438 176.300 -0.144 0.000 0.978 119 D CA 1.424 55.404 54.000 -0.032 0.000 0.833 119 D CB -0.135 40.663 40.800 -0.005 0.000 0.961 119 D HN 0.291 nan 8.370 nan 0.000 0.470 120 S N -0.501 115.084 115.700 -0.191 0.000 2.653 120 S HA -0.010 4.459 4.470 -0.002 0.000 0.233 120 S C 1.365 175.746 174.600 -0.366 0.000 0.970 120 S CA 0.365 58.410 58.200 -0.259 0.000 0.947 120 S CB -0.366 62.666 63.200 -0.280 0.000 0.771 120 S HN 0.263 nan 8.310 nan 0.000 0.538 121 L N -0.580 120.374 121.223 -0.447 0.000 2.920 121 L HA 0.446 4.785 4.340 -0.002 0.000 0.257 121 L C 1.565 177.925 176.870 -0.850 0.000 1.150 121 L CA 0.221 54.682 54.840 -0.631 0.000 0.959 121 L CB 0.293 41.940 42.059 -0.687 0.000 1.321 121 L HN 0.487 nan 8.230 nan 0.000 0.555 122 G N 0.139 108.575 108.800 -0.607 0.000 2.163 122 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.213 122 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.213 122 G C -0.006 174.691 174.900 -0.338 0.000 0.991 122 G CA -0.454 44.377 45.100 -0.449 0.000 0.653 122 G HN 0.145 nan 8.290 nan 0.000 0.518 123 F N 2.586 122.527 119.950 -0.015 0.000 2.899 123 F HA 0.409 4.935 4.527 -0.002 0.000 0.308 123 F C 1.796 177.603 175.800 0.013 0.000 1.221 123 F CA -0.515 57.490 58.000 0.009 0.000 1.265 123 F CB 0.284 39.304 39.000 0.033 0.000 1.253 123 F HN 0.201 nan 8.300 nan 0.000 0.534 124 S N -2.326 113.441 115.700 0.112 0.000 2.522 124 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 124 S C 1.420 176.065 174.600 0.076 0.000 0.986 124 S CA 0.988 59.231 58.200 0.071 0.000 0.929 124 S CB -0.465 62.749 63.200 0.023 0.000 0.769 124 S HN 0.361 nan 8.310 nan 0.000 0.529 125 T N 0.943 115.554 114.554 0.094 0.000 3.040 125 T HA 0.251 4.600 4.350 -0.002 0.000 0.250 125 T C 0.554 175.295 174.700 0.068 0.000 1.058 125 T CA -0.362 61.778 62.100 0.067 0.000 0.988 125 T CB 0.079 68.980 68.868 0.055 0.000 0.993 125 T HN 0.383 nan 8.240 nan 0.000 0.519 126 R N 2.372 122.935 120.500 0.104 0.000 2.308 126 R HA 0.148 4.487 4.340 -0.002 0.000 0.305 126 R C -0.273 176.069 176.300 0.071 0.000 1.053 126 R CA -0.372 55.774 56.100 0.077 0.000 0.957 126 R CB 0.496 30.849 30.300 0.089 0.000 1.022 126 R HN 0.085 nan 8.270 nan 0.000 0.461 127 E N 2.572 122.797 120.200 0.042 0.000 2.415 127 E HA -0.098 4.251 4.350 -0.002 0.000 0.262 127 E C -0.262 176.377 176.600 0.065 0.000 1.038 127 E CA 0.302 56.729 56.400 0.045 0.000 0.921 127 E CB 0.658 30.374 29.700 0.027 0.000 0.950 127 E HN 0.537 nan 8.360 nan 0.000 0.438 128 E N 0.544 120.785 120.200 0.069 0.000 2.413 128 E HA 0.027 4.376 4.350 -0.002 0.000 0.263 128 E C 0.697 177.347 176.600 0.083 0.000 1.015 128 E CA 0.946 57.396 56.400 0.084 0.000 0.916 128 E CB 0.471 30.214 29.700 0.073 0.000 0.947 128 E HN 0.702 nan 8.360 nan 0.000 0.440 129 G N 4.366 113.228 108.800 0.104 0.000 2.234 129 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.235 129 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.235 129 G C 0.156 175.136 174.900 0.135 0.000 0.997 129 G CA 0.230 45.397 45.100 0.111 0.000 0.623 129 G HN 0.645 nan 8.290 nan 0.000 0.514 130 D N 1.106 121.575 120.400 0.114 0.000 2.338 130 D HA 0.373 5.012 4.640 -0.002 0.000 0.255 130 D C 1.768 178.127 176.300 0.099 0.000 1.237 130 D CA -0.198 53.865 54.000 0.106 0.000 0.883 130 D CB 0.472 41.310 40.800 0.063 0.000 1.087 130 D HN 0.278 nan 8.370 nan 0.000 0.485 131 L N 3.191 124.486 121.223 0.119 0.000 2.418 131 L HA 0.180 4.519 4.340 -0.002 0.000 0.218 131 L C 1.577 178.407 176.870 -0.065 0.000 1.125 131 L CA 0.488 55.393 54.840 0.107 0.000 0.835 131 L CB -0.481 41.683 42.059 0.175 0.000 0.953 131 L HN 0.667 nan 8.230 nan 0.000 0.454 132 G N 0.412 109.127 108.800 -0.142 0.000 2.610 132 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.304 132 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.304 132 G C -2.621 171.680 174.900 -0.997 0.000 1.309 132 G CA -0.547 44.269 45.100 -0.475 0.000 0.906 132 G HN -0.025 nan 8.290 nan 0.000 0.521 133 P HA 0.350 nan 4.420 nan 0.000 0.241 133 P C 0.740 177.725 177.300 -0.525 0.000 1.760 133 P CA 0.665 63.033 63.100 -1.220 0.000 1.081 133 P CB -0.211 30.817 31.700 -1.119 0.000 1.975 134 V N -0.452 119.200 119.914 -0.438 0.000 3.438 134 V HA 0.272 4.391 4.120 -0.002 0.000 0.298 134 V C 1.526 177.359 176.094 -0.435 0.000 1.148 134 V CA -0.584 61.466 62.300 -0.417 0.000 0.994 134 V CB -0.592 31.022 31.823 -0.348 0.000 1.236 134 V HN 0.086 nan 8.190 nan 0.000 0.455 135 Y N 1.560 121.559 120.300 -0.502 0.000 2.012 135 Y HA -0.311 4.238 4.550 -0.002 0.000 0.243 135 Y C 2.740 178.074 175.900 -0.943 0.000 1.237 135 Y CA 3.156 60.691 58.100 -0.940 0.000 1.057 135 Y CB -1.700 35.726 38.460 -1.723 0.000 0.866 135 Y HN 0.805 nan 8.280 nan 0.000 0.511 136 G N -1.346 107.118 108.800 -0.560 0.000 2.476 136 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.218 136 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.218 136 G C 1.607 176.423 174.900 -0.139 0.000 1.164 136 G CA 1.136 46.025 45.100 -0.351 0.000 0.768 136 G HN 0.416 nan 8.290 nan 0.000 0.560 137 F N 1.124 120.913 119.950 -0.267 0.000 2.146 137 F HA -0.025 4.501 4.527 -0.002 0.000 0.298 137 F C 2.914 178.645 175.800 -0.115 0.000 1.096 137 F CA 1.642 59.541 58.000 -0.168 0.000 1.275 137 F CB -0.051 38.747 39.000 -0.336 0.000 1.008 137 F HN 0.069 nan 8.300 nan 0.000 0.480 138 Q N -0.663 119.069 119.800 -0.112 0.000 2.079 138 Q HA -0.198 4.141 4.340 -0.002 0.000 0.200 138 Q C 2.138 178.284 176.000 0.242 0.000 0.974 138 Q CA 1.524 57.332 55.803 0.009 0.000 0.840 138 Q CB -1.030 27.769 28.738 0.103 0.000 0.898 138 Q HN 0.503 nan 8.270 nan 0.000 0.430 139 W N 1.116 122.397 121.300 -0.033 0.000 2.388 139 W HA -0.062 4.597 4.660 -0.002 0.000 0.294 139 W C 1.956 178.395 176.519 -0.133 0.000 1.212 139 W CA 0.697 58.027 57.345 -0.026 0.000 1.271 139 W CB -0.229 29.225 29.460 -0.010 0.000 1.126 139 W HN 0.152 nan 8.180 nan 0.000 0.535 140 R N -1.456 119.003 120.500 -0.068 0.000 2.254 140 R HA 0.078 4.417 4.340 -0.002 0.000 0.193 140 R C 0.308 176.093 176.300 -0.858 0.000 0.929 140 R CA 0.753 56.588 56.100 -0.442 0.000 1.038 140 R CB -0.542 29.412 30.300 -0.578 0.000 1.009 140 R HN 0.286 nan 8.270 nan 0.000 0.512 141 H N -0.970 117.907 119.070 -0.322 0.000 2.767 141 H HA 0.154 4.709 4.556 -0.002 0.000 0.235 141 H C -0.637 174.359 175.328 -0.554 0.000 1.256 141 H CA -0.939 54.815 56.048 -0.490 0.000 0.957 141 H CB -0.463 28.796 29.762 -0.837 0.000 2.117 141 H HN -0.043 nan 8.280 nan 0.000 0.602 142 F N 2.075 121.842 119.950 -0.305 0.000 2.604 142 F HA 0.181 4.707 4.527 -0.002 0.000 0.393 142 F C 1.518 177.257 175.800 -0.101 0.000 1.043 142 F CA 2.234 60.129 58.000 -0.175 0.000 1.227 142 F CB 0.509 39.476 39.000 -0.056 0.000 1.016 142 F HN 0.572 nan 8.300 nan 0.000 0.556 143 G N 3.369 111.922 108.800 -0.413 0.000 2.176 143 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.253 143 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.253 143 G C 0.111 175.014 174.900 0.004 0.000 0.979 143 G CA -0.072 44.974 45.100 -0.091 0.000 0.641 143 G HN 1.296 nan 8.290 nan 0.000 0.530 144 A N -0.131 122.687 122.820 -0.003 0.000 2.322 144 A HA 0.679 4.998 4.320 -0.002 0.000 0.269 144 A C 0.408 178.153 177.584 0.268 0.000 1.094 144 A CA 0.355 52.479 52.037 0.146 0.000 0.807 144 A CB 0.600 19.687 19.000 0.145 0.000 1.047 144 A HN 0.642 nan 8.150 nan 0.000 0.487 145 E N 0.693 121.038 120.200 0.243 0.000 2.166 145 E HA 0.232 4.581 4.350 -0.002 0.000 0.279 145 E C -1.116 175.652 176.600 0.280 0.000 1.095 145 E CA 0.204 56.727 56.400 0.204 0.000 0.888 145 E CB -0.141 29.643 29.700 0.140 0.000 1.041 145 E HN 0.425 nan 8.360 nan 0.000 0.414 146 Y N 5.229 125.520 120.300 -0.015 0.000 2.309 146 Y HA 0.239 4.789 4.550 -0.001 0.000 0.327 146 Y C 0.780 176.650 175.900 -0.050 0.000 1.172 146 Y CA 0.140 58.099 58.100 -0.235 0.000 1.280 146 Y CB 0.737 38.814 38.460 -0.637 0.000 1.234 146 Y HN 0.535 nan 8.280 nan 0.000 0.512 147 R N 1.998 122.142 120.500 -0.594 0.000 3.199 147 R HA 0.221 4.560 4.340 -0.002 0.000 0.158 147 R C -0.890 174.980 176.300 -0.717 0.000 1.302 147 R CA 0.762 56.585 56.100 -0.461 0.000 1.139 147 R CB -0.521 29.624 30.300 -0.258 0.000 1.304 147 R HN 0.884 nan 8.270 nan 0.000 0.483 148 D N -1.362 118.605 120.400 -0.722 0.000 2.602 148 D HA 0.121 4.760 4.640 -0.002 0.000 0.236 148 D C 0.864 176.969 176.300 -0.325 0.000 1.209 148 D CA -0.549 53.153 54.000 -0.497 0.000 0.831 148 D CB 0.922 41.580 40.800 -0.237 0.000 1.478 148 D HN 0.052 nan 8.370 nan 0.000 0.438 149 M N -1.291 118.261 119.600 -0.081 0.000 2.623 149 M HA 0.010 4.489 4.480 -0.002 0.000 0.258 149 M C 0.630 176.957 176.300 0.045 0.000 1.067 149 M CA 1.291 56.636 55.300 0.076 0.000 1.068 149 M CB -0.162 32.504 32.600 0.110 0.000 1.409 149 M HN 0.314 nan 8.290 nan 0.000 0.504 150 E N 0.868 121.045 120.200 -0.040 0.000 2.498 150 E HA 0.237 4.586 4.350 -0.002 0.000 0.203 150 E C -0.018 176.505 176.600 -0.128 0.000 1.013 150 E CA 0.006 56.376 56.400 -0.049 0.000 0.927 150 E CB 0.627 30.300 29.700 -0.044 0.000 1.012 150 E HN 0.488 nan 8.360 nan 0.000 0.482 151 S N 1.039 116.593 115.700 -0.244 0.000 2.617 151 S HA 0.064 4.533 4.470 -0.002 0.000 0.255 151 S C 0.129 174.411 174.600 -0.530 0.000 1.318 151 S CA -0.170 57.760 58.200 -0.450 0.000 0.978 151 S CB 0.562 63.328 63.200 -0.723 0.000 0.961 151 S HN 0.104 nan 8.310 nan 0.000 0.582 152 D N -0.562 119.485 120.400 -0.589 0.000 2.425 152 D HA 0.317 4.956 4.640 -0.002 0.000 0.240 152 D C -0.998 174.994 176.300 -0.514 0.000 1.080 152 D CA -0.479 53.276 54.000 -0.410 0.000 0.836 152 D CB 0.340 41.018 40.800 -0.203 0.000 1.125 152 D HN 0.483 nan 8.370 nan 0.000 0.525 153 Y N 1.149 121.353 120.300 -0.161 0.000 2.467 153 Y HA 0.127 4.676 4.550 -0.001 0.000 0.250 153 Y C 1.248 176.974 175.900 -0.290 0.000 1.155 153 Y CA -0.566 57.366 58.100 -0.279 0.000 1.249 153 Y CB 0.182 38.350 38.460 -0.487 0.000 1.146 153 Y HN 0.313 nan 8.280 nan 0.000 0.524 154 S N 0.640 116.337 115.700 -0.004 0.000 2.629 154 S HA 0.303 4.772 4.470 -0.002 0.000 0.302 154 S C 1.385 176.055 174.600 0.115 0.000 1.244 154 S CA 0.534 58.811 58.200 0.129 0.000 1.098 154 S CB 0.316 63.573 63.200 0.095 0.000 0.858 154 S HN 0.871 nan 8.310 nan 0.000 0.502 155 G N 2.708 111.610 108.800 0.170 0.000 2.232 155 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.226 155 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.226 155 G C -0.104 174.876 174.900 0.133 0.000 0.996 155 G CA 0.064 45.237 45.100 0.122 0.000 0.626 155 G HN 0.796 nan 8.290 nan 0.000 0.509 156 Q N -0.079 119.825 119.800 0.173 0.000 2.193 156 Q HA 0.556 4.895 4.340 -0.002 0.000 0.246 156 Q C 0.911 177.023 176.000 0.187 0.000 0.959 156 Q CA -0.084 55.816 55.803 0.162 0.000 0.904 156 Q CB 1.605 30.447 28.738 0.174 0.000 1.238 156 Q HN 1.565 nan 8.270 nan 0.000 0.469 157 G N -0.533 108.340 108.800 0.123 0.000 2.749 157 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.242 157 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.242 157 G C -0.855 174.101 174.900 0.093 0.000 1.364 157 G CA -0.587 44.565 45.100 0.086 0.000 0.888 157 G HN 0.476 nan 8.290 nan 0.000 0.566 158 V N 0.909 120.884 119.914 0.102 0.000 2.370 158 V HA 0.398 4.517 4.120 -0.002 0.000 0.283 158 V C 0.128 176.235 176.094 0.021 0.000 1.023 158 V CA -0.239 62.103 62.300 0.071 0.000 0.857 158 V CB 1.726 33.596 31.823 0.079 0.000 0.985 158 V HN 0.785 nan 8.190 nan 0.000 0.443 159 D N 4.073 124.462 120.400 -0.018 0.000 2.455 159 D HA 0.109 4.748 4.640 -0.002 0.000 0.234 159 D C 1.199 177.479 176.300 -0.033 0.000 1.224 159 D CA 0.217 54.180 54.000 -0.061 0.000 0.999 159 D CB 0.878 41.647 40.800 -0.052 0.000 1.072 159 D HN 0.617 nan 8.370 nan 0.000 0.514 160 Q N 1.685 121.476 119.800 -0.015 0.000 2.119 160 Q HA -0.160 4.179 4.340 -0.002 0.000 0.201 160 Q C 1.795 177.755 176.000 -0.068 0.000 0.972 160 Q CA 0.705 56.487 55.803 -0.036 0.000 0.847 160 Q CB 0.223 28.945 28.738 -0.026 0.000 0.903 160 Q HN 0.413 nan 8.270 nan 0.000 0.433 161 L N 1.023 122.204 121.223 -0.070 0.000 1.994 161 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 161 L C 2.372 179.190 176.870 -0.086 0.000 1.071 161 L CA 1.985 56.760 54.840 -0.109 0.000 0.745 161 L CB -0.534 41.497 42.059 -0.046 0.000 0.892 161 L HN 0.114 nan 8.230 nan 0.000 0.431 162 Q N -0.096 119.674 119.800 -0.050 0.000 2.119 162 Q HA -0.232 4.107 4.340 -0.002 0.000 0.201 162 Q C 2.314 178.282 176.000 -0.053 0.000 0.972 162 Q CA 1.851 57.628 55.803 -0.043 0.000 0.847 162 Q CB -0.251 28.473 28.738 -0.023 0.000 0.903 162 Q HN 0.521 nan 8.270 nan 0.000 0.433 163 K N -1.056 119.313 120.400 -0.050 0.000 2.057 163 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 163 K C 1.844 178.407 176.600 -0.062 0.000 1.049 163 K CA 1.254 57.514 56.287 -0.046 0.000 0.931 163 K CB -0.028 32.449 32.500 -0.038 0.000 0.714 163 K HN 0.114 nan 8.250 nan 0.000 0.440 164 V N 1.473 121.336 119.914 -0.084 0.000 2.295 164 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 164 V C 2.190 178.181 176.094 -0.171 0.000 1.049 164 V CA 1.694 63.922 62.300 -0.120 0.000 1.024 164 V CB -0.270 31.453 31.823 -0.167 0.000 0.648 164 V HN 0.323 nan 8.190 nan 0.000 0.447 165 I N 0.059 120.529 120.570 -0.167 0.000 2.127 165 I HA -0.274 3.895 4.170 -0.002 0.000 0.241 165 I C 2.338 178.393 176.117 -0.103 0.000 1.075 165 I CA 1.857 63.069 61.300 -0.148 0.000 1.334 165 I CB -0.570 37.371 38.000 -0.098 0.000 1.040 165 I HN 0.344 nan 8.210 nan 0.000 0.405 166 D N 0.523 120.878 120.400 -0.075 0.000 2.092 166 D HA -0.164 4.475 4.640 -0.002 0.000 0.193 166 D C 2.196 178.463 176.300 -0.056 0.000 0.994 166 D CA 1.886 55.852 54.000 -0.056 0.000 0.828 166 D CB -0.654 40.121 40.800 -0.042 0.000 0.963 166 D HN 0.287 nan 8.370 nan 0.000 0.450 167 T N 1.351 115.871 114.554 -0.057 0.000 2.684 167 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 167 T C 2.240 176.907 174.700 -0.055 0.000 1.036 167 T CA 0.754 62.826 62.100 -0.047 0.000 1.148 167 T CB -0.353 68.493 68.868 -0.036 0.000 0.863 167 T HN 0.176 nan 8.240 nan 0.000 0.436 168 I N 0.673 121.196 120.570 -0.078 0.000 2.264 168 I HA -0.219 3.950 4.170 -0.002 0.000 0.248 168 I C 2.570 178.644 176.117 -0.070 0.000 1.111 168 I CA 1.426 62.677 61.300 -0.081 0.000 1.382 168 I CB -0.326 37.599 38.000 -0.124 0.000 1.060 168 I HN 0.223 nan 8.210 nan 0.000 0.418 169 K N -0.032 120.327 120.400 -0.068 0.000 2.148 169 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 169 K C 1.975 178.546 176.600 -0.048 0.000 1.050 169 K CA 1.943 58.196 56.287 -0.058 0.000 0.942 169 K CB -0.090 32.377 32.500 -0.055 0.000 0.724 169 K HN 0.498 nan 8.250 nan 0.000 0.446 170 T N -2.918 111.610 114.554 -0.044 0.000 2.971 170 T HA 0.136 4.485 4.350 -0.002 0.000 0.252 170 T C 0.541 175.220 174.700 -0.036 0.000 1.022 170 T CA -0.279 61.799 62.100 -0.037 0.000 0.980 170 T CB 0.295 69.144 68.868 -0.032 0.000 1.044 170 T HN -0.097 nan 8.240 nan 0.000 0.501 171 N N 1.996 120.673 118.700 -0.039 0.000 2.697 171 N HA 0.222 4.961 4.740 -0.002 0.000 0.253 171 N C -2.519 172.964 175.510 -0.045 0.000 1.604 171 N CA -0.844 52.183 53.050 -0.038 0.000 0.772 171 N CB 1.927 40.397 38.487 -0.029 0.000 1.267 171 N HN 0.244 nan 8.380 nan 0.000 0.510 172 P HA -0.064 nan 4.420 nan 0.000 0.228 172 P C 0.106 177.347 177.300 -0.099 0.000 1.151 172 P CA 1.097 64.153 63.100 -0.073 0.000 0.770 172 P CB 0.481 32.134 31.700 -0.079 0.000 0.786 173 D N -0.596 119.752 120.400 -0.086 0.000 2.333 173 D HA -0.025 4.614 4.640 -0.002 0.000 0.208 173 D C 0.462 176.727 176.300 -0.058 0.000 0.984 173 D CA 0.322 54.263 54.000 -0.098 0.000 0.873 173 D CB -0.842 39.916 40.800 -0.071 0.000 0.935 173 D HN 0.196 nan 8.370 nan 0.000 0.521 174 D N 0.431 120.811 120.400 -0.033 0.000 2.648 174 D HA -0.081 4.558 4.640 -0.002 0.000 0.229 174 D C 0.531 176.846 176.300 0.025 0.000 1.119 174 D CA 0.527 54.524 54.000 -0.005 0.000 0.850 174 D CB 0.559 41.356 40.800 -0.003 0.000 1.169 174 D HN 0.001 nan 8.370 nan 0.000 0.489 175 R N 2.864 123.385 120.500 0.035 0.000 2.609 175 R HA 0.211 4.550 4.340 -0.002 0.000 0.326 175 R C 0.374 176.703 176.300 0.047 0.000 1.090 175 R CA -0.020 56.118 56.100 0.064 0.000 1.072 175 R CB 0.471 30.808 30.300 0.060 0.000 1.330 175 R HN 0.326 nan 8.270 nan 0.000 0.572 176 R N 0.380 120.903 120.500 0.039 0.000 2.629 176 R HA 0.283 4.622 4.340 -0.002 0.000 0.408 176 R C -0.130 176.193 176.300 0.039 0.000 1.057 176 R CA -0.182 55.933 56.100 0.025 0.000 1.119 176 R CB 0.640 30.944 30.300 0.007 0.000 1.403 176 R HN 0.071 nan 8.270 nan 0.000 0.576 177 I N 2.426 123.042 120.570 0.077 0.000 2.352 177 I HA 0.158 4.327 4.170 -0.002 0.000 0.303 177 I C -0.147 176.071 176.117 0.168 0.000 1.194 177 I CA 0.493 61.869 61.300 0.126 0.000 1.518 177 I CB -0.227 37.880 38.000 0.178 0.000 1.489 177 I HN 0.054 nan 8.210 nan 0.000 0.702 178 I N 5.020 125.643 120.570 0.089 0.000 2.608 178 I HA 0.437 4.606 4.170 -0.002 0.000 0.295 178 I C -0.370 175.764 176.117 0.028 0.000 1.049 178 I CA -0.639 60.690 61.300 0.049 0.000 1.063 178 I CB 2.558 40.557 38.000 -0.002 0.000 1.248 178 I HN 0.430 nan 8.210 nan 0.000 0.424 179 M N 6.029 125.643 119.600 0.023 0.000 2.190 179 M HA 0.397 4.876 4.480 -0.002 0.000 0.312 179 M C -1.451 174.888 176.300 0.065 0.000 0.990 179 M CA -0.327 54.966 55.300 -0.011 0.000 0.927 179 M CB 1.480 34.009 32.600 -0.118 0.000 1.571 179 M HN 0.669 nan 8.290 nan 0.000 0.427 180 C N 3.803 123.149 119.300 0.076 0.000 2.322 180 C HA 0.811 5.270 4.460 -0.002 0.000 0.324 180 C C 1.052 176.278 174.990 0.393 0.000 1.284 180 C CA -0.155 58.973 59.018 0.183 0.000 1.606 180 C CB 0.565 28.331 27.740 0.043 0.000 2.251 180 C HN 0.982 nan 8.230 nan 0.000 0.502 181 A N 5.078 128.191 122.820 0.489 0.000 2.390 181 A HA 0.231 4.550 4.320 -0.002 0.000 0.232 181 A C 0.508 178.298 177.584 0.343 0.000 1.233 181 A CA -0.220 52.090 52.037 0.454 0.000 0.907 181 A CB 0.017 19.304 19.000 0.478 0.000 0.967 181 A HN 0.898 nan 8.150 nan 0.000 0.512 182 W N 2.125 123.568 121.300 0.239 0.000 2.367 182 W HA 0.391 5.050 4.660 -0.002 0.000 0.329 182 W C -1.053 175.606 176.519 0.233 0.000 1.066 182 W CA -0.629 56.821 57.345 0.176 0.000 1.435 182 W CB 0.461 30.015 29.460 0.156 0.000 1.296 182 W HN 0.215 nan 8.180 nan 0.000 0.401 183 N N 7.543 126.198 118.700 -0.076 0.000 2.564 183 N HA 0.254 4.993 4.740 -0.002 0.000 0.248 183 N C -1.935 173.454 175.510 -0.203 0.000 0.986 183 N CA -2.140 50.901 53.050 -0.015 0.000 0.921 183 N CB 1.744 40.062 38.487 -0.283 0.000 1.136 183 N HN 0.076 nan 8.380 nan 0.000 0.509 184 P HA -0.098 nan 4.420 nan 0.000 0.219 184 P C 1.239 178.509 177.300 -0.050 0.000 1.146 184 P CA 0.696 63.770 63.100 -0.044 0.000 0.808 184 P CB 0.392 32.181 31.700 0.148 0.000 0.779 185 R N 0.077 120.554 120.500 -0.038 0.000 2.148 185 R HA -0.065 4.274 4.340 -0.002 0.000 0.223 185 R C 0.096 176.347 176.300 -0.081 0.000 1.088 185 R CA 1.391 57.469 56.100 -0.037 0.000 0.985 185 R CB -0.511 29.777 30.300 -0.020 0.000 0.880 185 R HN 0.118 nan 8.270 nan 0.000 0.451 186 D N -0.196 120.114 120.400 -0.151 0.000 2.501 186 D HA 0.091 4.730 4.640 -0.002 0.000 0.224 186 D C 1.225 177.395 176.300 -0.217 0.000 1.202 186 D CA -0.157 53.736 54.000 -0.179 0.000 0.829 186 D CB 0.495 41.158 40.800 -0.228 0.000 1.023 186 D HN 0.108 nan 8.370 nan 0.000 0.499 187 L N 1.377 122.468 121.223 -0.220 0.000 2.072 187 L HA -0.000 4.339 4.340 -0.002 0.000 0.205 187 L C -0.575 176.216 176.870 -0.132 0.000 1.079 187 L CA 1.157 55.836 54.840 -0.269 0.000 0.752 187 L CB -0.558 41.297 42.059 -0.340 0.000 0.906 187 L HN 0.033 nan 8.230 nan 0.000 0.436 188 P HA -0.109 nan 4.420 nan 0.000 0.233 188 P C 1.414 178.808 177.300 0.157 0.000 1.167 188 P CA 1.049 64.174 63.100 0.042 0.000 0.770 188 P CB 0.181 31.902 31.700 0.035 0.000 0.837 189 L N -1.582 119.673 121.223 0.053 0.000 2.592 189 L HA 0.201 4.540 4.340 -0.002 0.000 0.227 189 L C 1.382 178.151 176.870 -0.169 0.000 1.127 189 L CA -0.012 54.830 54.840 0.004 0.000 0.884 189 L CB -0.420 41.578 42.059 -0.101 0.000 1.065 189 L HN -0.046 nan 8.230 nan 0.000 0.457 190 M N -0.659 118.897 119.600 -0.073 0.000 2.274 190 M HA 0.248 4.727 4.480 -0.002 0.000 0.344 190 M C 1.251 177.619 176.300 0.114 0.000 1.161 190 M CA -0.140 55.107 55.300 -0.087 0.000 1.126 190 M CB 1.638 34.166 32.600 -0.119 0.000 1.522 190 M HN -0.013 nan 8.290 nan 0.000 0.461 191 A N 3.285 126.193 122.820 0.145 0.000 2.119 191 A HA 0.282 4.601 4.320 -0.002 0.000 0.216 191 A C 0.625 178.453 177.584 0.407 0.000 1.152 191 A CA 0.780 53.043 52.037 0.377 0.000 0.708 191 A CB 0.216 19.421 19.000 0.341 0.000 0.805 191 A HN 0.739 nan 8.150 nan 0.000 0.460 192 L N -0.081 121.311 121.223 0.282 0.000 2.849 192 L HA 0.310 4.649 4.340 -0.002 0.000 0.256 192 L C -2.984 173.984 176.870 0.164 0.000 0.951 192 L CA -1.798 53.179 54.840 0.229 0.000 1.003 192 L CB 2.037 44.193 42.059 0.163 0.000 1.408 192 L HN -0.061 nan 8.230 nan 0.000 0.463 193 P HA 0.050 nan 4.420 nan 0.000 0.264 193 P C -2.505 174.847 177.300 0.086 0.000 1.173 193 P CA -0.361 62.752 63.100 0.022 0.000 0.761 193 P CB -0.094 31.656 31.700 0.084 0.000 0.794 194 P HA 0.041 nan 4.420 nan 0.000 0.267 194 P C 0.099 177.611 177.300 0.354 0.000 1.205 194 P CA 0.186 63.336 63.100 0.082 0.000 0.765 194 P CB 0.301 31.997 31.700 -0.008 0.000 0.828 195 C N 1.364 120.843 119.300 0.298 0.000 2.673 195 C HA 0.053 4.512 4.460 -0.002 0.000 0.264 195 C C 0.798 175.846 174.990 0.096 0.000 1.304 195 C CA 0.262 59.357 59.018 0.128 0.000 1.727 195 C CB -1.231 26.481 27.740 -0.046 0.000 1.932 195 C HN 0.561 nan 8.230 nan 0.000 0.563 196 H N 0.379 119.783 119.070 0.558 0.000 2.628 196 H HA 0.386 4.941 4.556 -0.002 0.000 0.250 196 H C 1.094 176.719 175.328 0.495 0.000 1.442 196 H CA 0.168 56.501 56.048 0.475 0.000 1.282 196 H CB 0.174 30.284 29.762 0.579 0.000 1.487 196 H HN 0.296 nan 8.280 nan 0.000 0.544 197 A N 3.313 126.438 122.820 0.508 0.000 1.859 197 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 197 A C 0.863 178.694 177.584 0.412 0.000 1.198 197 A CA 1.880 54.200 52.037 0.471 0.000 0.629 197 A CB -0.122 19.055 19.000 0.296 0.000 0.830 197 A HN 0.541 nan 8.150 nan 0.000 0.446 198 L N -5.245 116.173 121.223 0.325 0.000 2.720 198 L HA 0.683 5.023 4.340 -0.002 0.000 0.261 198 L C -0.777 176.161 176.870 0.114 0.000 1.046 198 L CA -1.179 53.791 54.840 0.217 0.000 0.886 198 L CB 1.258 43.385 42.059 0.113 0.000 1.493 198 L HN 0.683 nan 8.230 nan 0.000 0.407 199 C N -0.374 118.939 119.300 0.021 0.000 2.783 199 C HA 0.869 5.328 4.460 -0.002 0.000 0.312 199 C C -0.743 174.108 174.990 -0.232 0.000 1.182 199 C CA -0.363 58.572 59.018 -0.139 0.000 1.432 199 C CB 1.323 28.946 27.740 -0.195 0.000 1.933 199 C HN 1.198 nan 8.230 nan 0.000 0.473 200 Q N 1.216 120.836 119.800 -0.300 0.000 2.377 200 Q HA 0.760 5.099 4.340 -0.002 0.000 0.271 200 Q C -1.852 173.937 176.000 -0.353 0.000 1.077 200 Q CA -0.447 55.228 55.803 -0.214 0.000 0.820 200 Q CB 1.743 30.434 28.738 -0.079 0.000 1.347 200 Q HN 0.758 nan 8.270 nan 0.000 0.444 201 F N 1.914 121.903 119.950 0.064 0.000 2.522 201 F HA 0.486 5.012 4.527 -0.001 0.000 0.324 201 F C -0.714 175.177 175.800 0.152 0.000 1.077 201 F CA -0.670 57.386 58.000 0.093 0.000 0.944 201 F CB 1.401 40.430 39.000 0.049 0.000 1.175 201 F HN 0.497 nan 8.300 nan 0.000 0.468 202 Y N 1.399 121.810 120.300 0.184 0.000 2.545 202 Y HA 0.810 5.359 4.550 -0.001 0.000 0.348 202 Y C -1.794 174.158 175.900 0.086 0.000 1.002 202 Y CA -1.137 57.019 58.100 0.094 0.000 1.039 202 Y CB 1.882 40.370 38.460 0.048 0.000 1.271 202 Y HN 0.360 nan 8.280 nan 0.000 0.467 203 V N 5.515 125.217 119.914 -0.354 0.000 2.733 203 V HA 0.691 4.811 4.120 -0.002 0.000 0.306 203 V C -1.499 174.322 176.094 -0.455 0.000 1.084 203 V CA -0.824 61.319 62.300 -0.263 0.000 0.905 203 V CB 1.631 33.373 31.823 -0.136 0.000 1.010 203 V HN 0.641 nan 8.190 nan 0.000 0.424 204 V N 4.993 124.751 119.914 -0.259 0.000 2.852 204 V HA 0.509 4.628 4.120 -0.002 0.000 0.300 204 V C -0.349 175.702 176.094 -0.071 0.000 1.205 204 V CA -0.550 61.631 62.300 -0.198 0.000 0.940 204 V CB 2.168 33.864 31.823 -0.212 0.000 1.047 204 V HN 0.993 nan 8.190 nan 0.000 0.429 205 N N 3.961 122.625 118.700 -0.059 0.000 2.738 205 N HA -0.180 4.559 4.740 -0.002 0.000 0.249 205 N C 0.743 176.238 175.510 -0.025 0.000 1.047 205 N CA 1.272 54.304 53.050 -0.030 0.000 0.707 205 N CB -1.116 37.365 38.487 -0.010 0.000 0.937 205 N HN 1.099 nan 8.380 nan 0.000 0.545 206 S N -2.403 113.275 115.700 -0.037 0.000 2.981 206 S HA -0.258 4.211 4.470 -0.002 0.000 0.274 206 S C 0.193 174.779 174.600 -0.023 0.000 1.297 206 S CA 1.557 59.738 58.200 -0.032 0.000 1.266 206 S CB -0.642 62.543 63.200 -0.024 0.000 1.542 206 S HN 0.689 nan 8.310 nan 0.000 0.674 207 E N 0.245 120.437 120.200 -0.013 0.000 2.197 207 E HA 0.504 4.853 4.350 -0.002 0.000 0.281 207 E C -0.514 176.103 176.600 0.028 0.000 0.995 207 E CA -0.583 55.821 56.400 0.007 0.000 0.808 207 E CB 1.073 30.790 29.700 0.028 0.000 1.093 207 E HN 0.223 nan 8.360 nan 0.000 0.394 208 L N 2.838 124.082 121.223 0.035 0.000 2.265 208 L HA 0.323 4.662 4.340 -0.002 0.000 0.289 208 L C -0.726 176.238 176.870 0.156 0.000 1.033 208 L CA 0.154 55.047 54.840 0.089 0.000 0.814 208 L CB 1.241 43.335 42.059 0.058 0.000 1.203 208 L HN 0.318 nan 8.230 nan 0.000 0.423 209 S N 3.454 119.296 115.700 0.238 0.000 2.681 209 S HA 0.718 5.187 4.470 -0.002 0.000 0.299 209 S C -1.181 173.573 174.600 0.257 0.000 1.113 209 S CA -0.570 57.768 58.200 0.230 0.000 1.013 209 S CB 1.540 64.869 63.200 0.215 0.000 1.076 209 S HN 0.830 nan 8.310 nan 0.000 0.534 210 C N 2.165 121.572 119.300 0.179 0.000 2.811 210 C HA 0.643 5.102 4.460 -0.002 0.000 0.352 210 C C -1.202 173.799 174.990 0.019 0.000 1.098 210 C CA -0.406 58.643 59.018 0.052 0.000 1.295 210 C CB 0.830 28.632 27.740 0.103 0.000 1.758 210 C HN 0.978 nan 8.230 nan 0.000 0.488 211 Q N 3.722 123.445 119.800 -0.129 0.000 2.337 211 Q HA 0.768 5.107 4.340 -0.002 0.000 0.266 211 Q C -1.656 174.269 176.000 -0.125 0.000 1.023 211 Q CA -0.656 55.053 55.803 -0.156 0.000 0.829 211 Q CB 1.856 30.500 28.738 -0.156 0.000 1.306 211 Q HN 0.807 nan 8.270 nan 0.000 0.449 212 L N 3.979 125.147 121.223 -0.091 0.000 2.346 212 L HA 0.486 4.825 4.340 -0.002 0.000 0.276 212 L C -2.000 174.869 176.870 -0.001 0.000 1.006 212 L CA -0.558 54.233 54.840 -0.081 0.000 0.817 212 L CB 1.640 43.628 42.059 -0.118 0.000 1.272 212 L HN 0.736 nan 8.230 nan 0.000 0.421 213 Y N 3.936 124.205 120.300 -0.051 0.000 2.402 213 Y HA 0.461 5.010 4.550 -0.002 0.000 0.332 213 Y C -0.485 175.446 175.900 0.052 0.000 0.960 213 Y CA -0.248 57.831 58.100 -0.035 0.000 1.228 213 Y CB 0.916 39.340 38.460 -0.059 0.000 1.120 213 Y HN 0.702 nan 8.280 nan 0.000 0.491 214 Q N 6.706 126.270 119.800 -0.393 0.000 2.368 214 Q HA 0.226 4.565 4.340 -0.002 0.000 0.256 214 Q C 1.166 176.946 176.000 -0.366 0.000 0.980 214 Q CA -0.555 55.168 55.803 -0.133 0.000 0.887 214 Q CB 0.854 29.645 28.738 0.088 0.000 1.221 214 Q HN 0.977 nan 8.270 nan 0.000 0.458 215 R N 1.290 121.714 120.500 -0.127 0.000 2.103 215 R HA -0.091 4.248 4.340 -0.002 0.000 0.242 215 R C 0.156 176.441 176.300 -0.024 0.000 1.142 215 R CA 1.478 57.556 56.100 -0.036 0.000 0.960 215 R CB -0.086 30.276 30.300 0.103 0.000 0.858 215 R HN 0.441 nan 8.270 nan 0.000 0.439 216 S N -1.239 114.464 115.700 0.006 0.000 2.541 216 S HA 0.702 5.171 4.470 -0.002 0.000 0.271 216 S C -0.639 173.938 174.600 -0.038 0.000 1.133 216 S CA -0.441 57.749 58.200 -0.017 0.000 0.876 216 S CB 2.344 65.606 63.200 0.104 0.000 1.105 216 S HN 0.450 nan 8.310 nan 0.000 0.470 217 G N 0.506 109.203 108.800 -0.172 0.000 2.711 217 G HA2 0.476 4.435 3.960 -0.002 0.000 0.288 217 G HA3 0.476 4.435 3.960 -0.002 0.000 0.288 217 G C -1.744 173.080 174.900 -0.127 0.000 1.451 217 G CA -0.698 44.377 45.100 -0.041 0.000 1.186 217 G HN 0.783 nan 8.290 nan 0.000 0.560 218 D N 3.417 123.888 120.400 0.119 0.000 2.367 218 D HA 0.100 4.739 4.640 -0.002 0.000 0.255 218 D C 1.919 178.393 176.300 0.289 0.000 1.300 218 D CA -0.420 53.781 54.000 0.333 0.000 0.959 218 D CB 0.484 41.532 40.800 0.413 0.000 1.064 218 D HN 0.142 nan 8.370 nan 0.000 0.509 219 M N 2.767 122.522 119.600 0.259 0.000 2.143 219 M HA -0.107 4.372 4.480 -0.002 0.000 0.258 219 M C 1.888 178.388 176.300 0.333 0.000 1.071 219 M CA 1.525 56.983 55.300 0.262 0.000 1.088 219 M CB -1.343 31.350 32.600 0.154 0.000 1.360 219 M HN 0.550 nan 8.290 nan 0.000 0.404 220 G N -0.332 108.660 108.800 0.320 0.000 2.547 220 G HA2 0.003 3.962 3.960 -0.002 0.000 0.214 220 G HA3 0.003 3.962 3.960 -0.002 0.000 0.214 220 G C 0.669 175.662 174.900 0.155 0.000 1.254 220 G CA -0.114 45.131 45.100 0.241 0.000 0.817 220 G HN 0.382 nan 8.290 nan 0.000 0.551 221 L N 1.004 122.282 121.223 0.091 0.000 2.335 221 L HA 0.592 4.931 4.340 -0.002 0.000 0.268 221 L C 0.893 177.826 176.870 0.106 0.000 1.037 221 L CA 0.253 55.120 54.840 0.046 0.000 0.895 221 L CB 1.420 43.431 42.059 -0.079 0.000 1.266 221 L HN 0.517 nan 8.230 nan 0.000 0.439 222 G N 0.730 109.632 108.800 0.169 0.000 4.373 222 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.195 222 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.195 222 G C 0.604 175.682 174.900 0.297 0.000 1.377 222 G CA 0.263 45.479 45.100 0.193 0.000 0.858 222 G HN 0.099 nan 8.290 nan 0.000 0.307 223 V N 2.784 122.888 119.914 0.318 0.000 2.255 223 V HA -0.083 4.036 4.120 -0.002 0.000 0.247 223 V C 0.226 176.479 176.094 0.265 0.000 1.051 223 V CA 3.103 65.621 62.300 0.364 0.000 1.018 223 V CB -0.986 31.127 31.823 0.483 0.000 0.641 223 V HN 0.348 nan 8.190 nan 0.000 0.445 224 P HA -0.182 nan 4.420 nan 0.000 0.218 224 P C 1.638 178.996 177.300 0.097 0.000 1.148 224 P CA 1.504 64.619 63.100 0.024 0.000 0.822 224 P CB -0.099 31.583 31.700 -0.030 0.000 0.784 225 F N 0.551 120.542 119.950 0.069 0.000 2.113 225 F HA -0.162 4.364 4.527 -0.002 0.000 0.297 225 F C 1.816 177.658 175.800 0.070 0.000 1.103 225 F CA 1.662 59.712 58.000 0.084 0.000 1.248 225 F CB -0.773 38.298 39.000 0.119 0.000 0.999 225 F HN -0.142 nan 8.300 nan 0.000 0.475 226 N N 0.580 119.511 118.700 0.385 0.000 2.069 226 N HA -0.210 4.529 4.740 -0.002 0.000 0.191 226 N C 1.940 177.471 175.510 0.035 0.000 1.031 226 N CA 1.839 55.079 53.050 0.316 0.000 0.852 226 N CB -0.252 38.493 38.487 0.431 0.000 1.018 226 N HN 0.272 nan 8.380 nan 0.000 0.423 227 I N 1.199 121.702 120.570 -0.113 0.000 2.091 227 I HA -0.327 3.842 4.170 -0.002 0.000 0.239 227 I C 2.514 178.338 176.117 -0.488 0.000 1.061 227 I CA 1.232 62.346 61.300 -0.309 0.000 1.317 227 I CB -0.478 37.302 38.000 -0.366 0.000 1.031 227 I HN 0.198 nan 8.210 nan 0.000 0.401 228 A N -0.243 122.372 122.820 -0.342 0.000 1.908 228 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 228 A C 2.486 179.967 177.584 -0.171 0.000 1.181 228 A CA 2.315 54.209 52.037 -0.239 0.000 0.627 228 A CB -0.947 18.036 19.000 -0.028 0.000 0.818 228 A HN 0.443 nan 8.150 nan 0.000 0.445 229 S N -1.717 113.819 115.700 -0.273 0.000 2.365 229 S HA -0.221 4.248 4.470 -0.002 0.000 0.225 229 S C 1.862 176.242 174.600 -0.368 0.000 1.039 229 S CA 1.927 59.936 58.200 -0.319 0.000 1.033 229 S CB -0.505 62.565 63.200 -0.217 0.000 0.887 229 S HN 0.636 nan 8.310 nan 0.000 0.447 230 Y N 0.877 120.957 120.300 -0.366 0.000 2.420 230 Y HA 0.354 4.903 4.550 -0.001 0.000 0.292 230 Y C 2.539 178.127 175.900 -0.521 0.000 1.119 230 Y CA 0.485 58.347 58.100 -0.398 0.000 1.229 230 Y CB -0.393 37.818 38.460 -0.416 0.000 1.026 230 Y HN 0.373 nan 8.280 nan 0.000 0.554 231 A N -0.355 122.085 122.820 -0.634 0.000 2.015 231 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 231 A C 2.034 179.670 177.584 0.087 0.000 1.163 231 A CA 1.267 53.019 52.037 -0.474 0.000 0.646 231 A CB -0.736 17.744 19.000 -0.868 0.000 0.806 231 A HN 0.456 nan 8.150 nan 0.000 0.448 232 L N -1.085 120.212 121.223 0.122 0.000 2.179 232 L HA 0.053 4.392 4.340 -0.002 0.000 0.208 232 L C 2.036 178.906 176.870 0.001 0.000 1.096 232 L CA 1.378 56.298 54.840 0.134 0.000 0.779 232 L CB -0.317 41.686 42.059 -0.093 0.000 0.922 232 L HN 0.303 nan 8.230 nan 0.000 0.443 233 L N -1.115 120.077 121.223 -0.051 0.000 2.156 233 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 233 L C 2.143 179.078 176.870 0.109 0.000 1.095 233 L CA 2.091 56.919 54.840 -0.020 0.000 0.770 233 L CB -0.861 41.164 42.059 -0.056 0.000 0.914 233 L HN 0.286 nan 8.230 nan 0.000 0.439 234 T N -1.598 113.062 114.554 0.177 0.000 2.770 234 T HA -0.180 4.169 4.350 -0.002 0.000 0.263 234 T C 1.697 176.487 174.700 0.150 0.000 1.039 234 T CA 1.759 63.993 62.100 0.223 0.000 1.142 234 T CB -0.563 68.435 68.868 0.216 0.000 0.868 234 T HN 0.291 nan 8.240 nan 0.000 0.435 235 Y N 1.271 121.627 120.300 0.094 0.000 2.114 235 Y HA -0.182 4.367 4.550 -0.002 0.000 0.282 235 Y C 2.608 178.572 175.900 0.107 0.000 1.165 235 Y CA 1.521 59.687 58.100 0.111 0.000 1.148 235 Y CB -0.431 38.105 38.460 0.127 0.000 0.972 235 Y HN 0.139 nan 8.280 nan 0.000 0.504 236 M N -0.874 118.833 119.600 0.178 0.000 2.086 236 M HA -0.242 4.237 4.480 -0.002 0.000 0.261 236 M C 2.085 178.512 176.300 0.211 0.000 1.067 236 M CA 1.778 57.102 55.300 0.039 0.000 1.116 236 M CB -0.455 31.970 32.600 -0.292 0.000 1.348 236 M HN 0.225 nan 8.290 nan 0.000 0.407 237 I N -0.122 120.508 120.570 0.100 0.000 2.315 237 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 237 I C 2.658 178.796 176.117 0.034 0.000 1.117 237 I CA 0.988 62.304 61.300 0.027 0.000 1.404 237 I CB -0.582 37.319 38.000 -0.165 0.000 1.071 237 I HN 0.263 nan 8.210 nan 0.000 0.419 238 A N 0.354 123.206 122.820 0.054 0.000 1.902 238 A HA -0.314 4.005 4.320 -0.002 0.000 0.217 238 A C 2.190 179.820 177.584 0.076 0.000 1.181 238 A CA 2.171 54.223 52.037 0.025 0.000 0.623 238 A CB -1.008 17.976 19.000 -0.027 0.000 0.818 238 A HN 0.530 nan 8.150 nan 0.000 0.443 239 H N -0.316 118.815 119.070 0.101 0.000 2.353 239 H HA -0.079 4.476 4.556 -0.002 0.000 0.300 239 H C 1.675 177.078 175.328 0.125 0.000 1.090 239 H CA 1.951 58.090 56.048 0.151 0.000 1.327 239 H CB -0.058 29.879 29.762 0.291 0.000 1.383 239 H HN 0.334 nan 8.280 nan 0.000 0.508 240 I N 0.703 121.372 120.570 0.165 0.000 2.493 240 I HA -0.155 4.014 4.170 -0.002 0.000 0.254 240 I C 1.997 178.082 176.117 -0.053 0.000 1.160 240 I CA 1.717 63.046 61.300 0.048 0.000 1.445 240 I CB -1.369 36.708 38.000 0.128 0.000 1.086 240 I HN 0.551 nan 8.210 nan 0.000 0.433 241 T N -2.411 112.112 114.554 -0.051 0.000 3.069 241 T HA 0.321 4.670 4.350 -0.002 0.000 0.252 241 T C 1.372 176.024 174.700 -0.079 0.000 1.053 241 T CA 0.366 62.424 62.100 -0.070 0.000 0.964 241 T CB 0.167 68.991 68.868 -0.074 0.000 1.005 241 T HN 0.439 nan 8.240 nan 0.000 0.532 242 G N 1.360 110.100 108.800 -0.099 0.000 2.272 242 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.280 242 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.280 242 G C -0.287 174.577 174.900 -0.059 0.000 1.067 242 G CA 0.298 45.343 45.100 -0.092 0.000 0.902 242 G HN 0.648 nan 8.290 nan 0.000 0.500 243 L N -1.429 119.766 121.223 -0.046 0.000 2.301 243 L HA 0.685 5.024 4.340 -0.002 0.000 0.264 243 L C 0.441 177.291 176.870 -0.033 0.000 1.016 243 L CA -1.222 53.596 54.840 -0.037 0.000 0.821 243 L CB 2.003 44.039 42.059 -0.038 0.000 1.346 243 L HN 0.074 nan 8.230 nan 0.000 0.429 244 K N 1.539 121.918 120.400 -0.035 0.000 2.213 244 K HA 0.413 4.732 4.320 -0.002 0.000 0.270 244 K C -2.474 174.077 176.600 -0.082 0.000 1.002 244 K CA -1.767 54.490 56.287 -0.050 0.000 0.868 244 K CB 1.564 34.048 32.500 -0.026 0.000 1.093 244 K HN 0.135 nan 8.250 nan 0.000 0.454 245 P HA -0.061 nan 4.420 nan 0.000 0.264 245 P C -0.298 176.948 177.300 -0.091 0.000 1.183 245 P CA 0.153 63.118 63.100 -0.225 0.000 0.763 245 P CB 1.083 32.404 31.700 -0.631 0.000 0.807 246 G N 2.558 111.353 108.800 -0.008 0.000 2.766 246 G HA2 0.149 4.108 3.960 -0.002 0.000 0.206 246 G HA3 0.149 4.108 3.960 -0.002 0.000 0.206 246 G C -0.495 174.442 174.900 0.061 0.000 2.072 246 G CA 0.081 45.204 45.100 0.040 0.000 0.798 246 G HN 0.382 nan 8.290 nan 0.000 0.703 247 D N -0.767 119.687 120.400 0.091 0.000 2.350 247 D HA 0.506 5.145 4.640 -0.002 0.000 0.238 247 D C -1.614 174.790 176.300 0.173 0.000 0.989 247 D CA -0.338 53.722 54.000 0.099 0.000 0.921 247 D CB 2.606 43.427 40.800 0.035 0.000 1.297 247 D HN 0.072 nan 8.370 nan 0.000 0.490 248 F N 1.679 121.660 119.950 0.052 0.000 2.449 248 F HA 0.491 5.017 4.527 -0.002 0.000 0.342 248 F C -1.396 174.466 175.800 0.103 0.000 1.127 248 F CA -0.975 57.065 58.000 0.067 0.000 0.975 248 F CB 0.555 39.589 39.000 0.057 0.000 1.146 248 F HN 0.062 nan 8.300 nan 0.000 0.444 249 I N 6.287 126.483 120.570 -0.625 0.000 2.330 249 I HA 0.234 4.403 4.170 -0.002 0.000 0.289 249 I C -0.315 175.340 176.117 -0.769 0.000 1.001 249 I CA -0.333 60.622 61.300 -0.575 0.000 1.193 249 I CB 1.059 38.873 38.000 -0.310 0.000 1.345 249 I HN 0.591 nan 8.210 nan 0.000 0.461 250 H N 5.455 124.077 119.070 -0.747 0.000 2.594 250 H HA 0.447 5.002 4.556 -0.001 0.000 0.304 250 H C -0.940 174.234 175.328 -0.257 0.000 1.068 250 H CA -0.401 55.371 56.048 -0.460 0.000 1.308 250 H CB 0.805 30.511 29.762 -0.092 0.000 1.409 250 H HN 0.525 nan 8.280 nan 0.000 0.460 251 T N 7.052 121.416 114.554 -0.317 0.000 2.786 251 T HA 0.306 4.655 4.350 -0.002 0.000 0.283 251 T C -0.053 174.304 174.700 -0.571 0.000 0.992 251 T CA -0.614 61.263 62.100 -0.373 0.000 0.954 251 T CB 0.785 69.537 68.868 -0.194 0.000 0.934 251 T HN 0.439 nan 8.240 nan 0.000 0.440 252 L N 1.987 122.861 121.223 -0.582 0.000 2.331 252 L HA 0.648 4.987 4.340 -0.002 0.000 0.275 252 L C 1.409 177.933 176.870 -0.576 0.000 1.022 252 L CA -0.598 53.898 54.840 -0.573 0.000 0.812 252 L CB 1.480 43.273 42.059 -0.443 0.000 1.257 252 L HN 0.799 nan 8.230 nan 0.000 0.435 253 G N -0.003 108.465 108.800 -0.552 0.000 2.682 253 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.221 253 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.221 253 G C -0.155 174.562 174.900 -0.306 0.000 1.386 253 G CA 0.180 44.974 45.100 -0.510 0.000 0.909 253 G HN 0.600 nan 8.290 nan 0.000 0.558 254 D N 1.179 121.592 120.400 0.021 0.000 2.518 254 D HA 0.523 5.162 4.640 -0.002 0.000 0.230 254 D C 0.197 176.475 176.300 -0.037 0.000 1.138 254 D CA -0.550 53.551 54.000 0.168 0.000 0.964 254 D CB 0.279 41.238 40.800 0.264 0.000 1.011 254 D HN 0.297 nan 8.370 nan 0.000 0.517 255 A N 3.717 126.497 122.820 -0.067 0.000 2.395 255 A HA 0.468 4.787 4.320 -0.002 0.000 0.286 255 A C -0.381 177.199 177.584 -0.006 0.000 1.193 255 A CA -0.247 51.724 52.037 -0.110 0.000 0.852 255 A CB -0.279 18.675 19.000 -0.077 0.000 1.118 255 A HN 0.741 nan 8.150 nan 0.000 0.524 256 H N -0.090 119.028 119.070 0.080 0.000 2.797 256 H HA 0.785 5.340 4.556 -0.002 0.000 0.372 256 H C -1.258 174.133 175.328 0.105 0.000 1.168 256 H CA -1.823 54.259 56.048 0.057 0.000 1.163 256 H CB 0.757 30.520 29.762 0.003 0.000 1.778 256 H HN 0.338 nan 8.280 nan 0.000 0.551 257 I N 2.490 123.233 120.570 0.289 0.000 2.410 257 I HA 0.187 4.356 4.170 -0.002 0.000 0.286 257 I C -0.763 175.447 176.117 0.155 0.000 1.009 257 I CA -0.919 60.547 61.300 0.276 0.000 1.111 257 I CB 0.887 38.995 38.000 0.179 0.000 1.262 257 I HN 0.483 nan 8.210 nan 0.000 0.443 258 Y N 4.938 125.262 120.300 0.039 0.000 2.457 258 Y HA 0.052 4.602 4.550 -0.001 0.000 0.341 258 Y C 1.363 177.169 175.900 -0.156 0.000 1.240 258 Y CA 0.209 58.210 58.100 -0.165 0.000 1.437 258 Y CB 0.638 38.853 38.460 -0.409 0.000 1.328 258 Y HN 0.512 nan 8.280 nan 0.000 0.588 259 L N 1.127 122.334 121.223 -0.028 0.000 2.017 259 L HA -0.301 4.038 4.340 -0.002 0.000 0.208 259 L C 1.609 178.475 176.870 -0.006 0.000 1.073 259 L CA 1.767 56.597 54.840 -0.017 0.000 0.745 259 L CB -0.492 41.550 42.059 -0.028 0.000 0.894 259 L HN 0.697 nan 8.230 nan 0.000 0.432 260 N N -0.560 118.104 118.700 -0.061 0.000 2.184 260 N HA -0.217 4.522 4.740 -0.002 0.000 0.190 260 N C 1.365 176.944 175.510 0.115 0.000 1.011 260 N CA 1.511 54.547 53.050 -0.024 0.000 0.867 260 N CB -0.506 37.930 38.487 -0.085 0.000 0.993 260 N HN 0.558 nan 8.380 nan 0.000 0.433 261 H N -0.811 118.322 119.070 0.105 0.000 2.539 261 H HA 0.236 4.791 4.556 -0.001 0.000 0.269 261 H C 1.072 176.453 175.328 0.088 0.000 0.980 261 H CA -0.492 55.614 56.048 0.097 0.000 1.152 261 H CB 0.447 30.285 29.762 0.127 0.000 1.407 261 H HN 0.098 nan 8.280 nan 0.000 0.564 262 I N 1.220 121.886 120.570 0.159 0.000 2.361 262 I HA -0.198 3.971 4.170 -0.002 0.000 0.251 262 I C 1.884 178.054 176.117 0.087 0.000 1.133 262 I CA 1.295 62.658 61.300 0.104 0.000 1.413 262 I CB -0.327 37.709 38.000 0.059 0.000 1.073 262 I HN 0.376 nan 8.210 nan 0.000 0.424 263 E N 0.621 120.872 120.200 0.086 0.000 2.042 263 E HA -0.038 4.311 4.350 -0.002 0.000 0.189 263 E C -0.209 176.431 176.600 0.066 0.000 0.974 263 E CA 0.821 57.260 56.400 0.064 0.000 0.806 263 E CB -1.703 28.028 29.700 0.053 0.000 0.769 263 E HN 0.350 nan 8.360 nan 0.000 0.451 264 P HA -0.132 nan 4.420 nan 0.000 0.216 264 P C 1.825 179.167 177.300 0.070 0.000 1.150 264 P CA 1.085 64.225 63.100 0.066 0.000 0.837 264 P CB 0.005 31.745 31.700 0.067 0.000 0.786 265 L N -0.606 120.673 121.223 0.094 0.000 2.046 265 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 265 L C 2.776 179.692 176.870 0.076 0.000 1.077 265 L CA 1.529 56.430 54.840 0.101 0.000 0.747 265 L CB -0.730 41.404 42.059 0.125 0.000 0.896 265 L HN -0.093 nan 8.230 nan 0.000 0.432 266 K N 0.169 120.606 120.400 0.062 0.000 2.059 266 K HA -0.218 4.101 4.320 -0.002 0.000 0.212 266 K C 1.967 178.587 176.600 0.033 0.000 1.050 266 K CA 1.699 58.012 56.287 0.044 0.000 0.927 266 K CB -0.619 31.903 32.500 0.036 0.000 0.714 266 K HN 0.250 nan 8.250 nan 0.000 0.447 267 I N 1.299 121.886 120.570 0.029 0.000 2.315 267 I HA -0.220 3.949 4.170 -0.002 0.000 0.248 267 I C 2.692 178.813 176.117 0.006 0.000 1.117 267 I CA 1.117 62.423 61.300 0.011 0.000 1.404 267 I CB -0.422 37.581 38.000 0.005 0.000 1.071 267 I HN 0.244 nan 8.210 nan 0.000 0.419 268 Q N 0.628 120.446 119.800 0.031 0.000 2.224 268 Q HA -0.152 4.187 4.340 -0.002 0.000 0.203 268 Q C 2.202 178.235 176.000 0.055 0.000 0.970 268 Q CA 1.106 56.936 55.803 0.045 0.000 0.865 268 Q CB -0.068 28.726 28.738 0.093 0.000 0.922 268 Q HN 0.518 nan 8.270 nan 0.000 0.445 269 L N 0.418 121.674 121.223 0.055 0.000 2.551 269 L HA -0.115 4.224 4.340 -0.002 0.000 0.228 269 L C 1.707 178.594 176.870 0.027 0.000 1.153 269 L CA 0.447 55.319 54.840 0.054 0.000 0.851 269 L CB 0.123 42.211 42.059 0.048 0.000 0.959 269 L HN 0.274 nan 8.230 nan 0.000 0.451 270 Q N -0.334 119.468 119.800 0.004 0.000 2.349 270 Q HA 0.111 4.450 4.340 -0.002 0.000 0.209 270 Q C 0.417 176.390 176.000 -0.045 0.000 0.920 270 Q CA 0.181 55.974 55.803 -0.017 0.000 0.901 270 Q CB 0.196 28.920 28.738 -0.023 0.000 1.021 270 Q HN 0.443 nan 8.270 nan 0.000 0.519 271 R N 1.896 122.348 120.500 -0.079 0.000 2.640 271 R HA 0.049 4.388 4.340 -0.002 0.000 0.270 271 R C 0.296 176.556 176.300 -0.066 0.000 1.024 271 R CA 0.136 56.134 56.100 -0.170 0.000 1.085 271 R CB 0.314 30.439 30.300 -0.293 0.000 0.963 271 R HN 0.122 nan 8.270 nan 0.000 0.426 272 E N 5.019 125.199 120.200 -0.033 0.000 2.180 272 E HA 0.112 4.461 4.350 -0.002 0.000 0.283 272 E C -1.920 174.718 176.600 0.064 0.000 1.061 272 E CA -2.110 54.300 56.400 0.017 0.000 0.861 272 E CB 0.702 30.413 29.700 0.019 0.000 1.056 272 E HN 0.289 nan 8.360 nan 0.000 0.407 273 P HA -0.033 nan 4.420 nan 0.000 0.264 273 P C -0.753 176.314 177.300 -0.388 0.000 1.193 273 P CA 0.319 63.253 63.100 -0.276 0.000 0.763 273 P CB 0.590 31.979 31.700 -0.520 0.000 0.810 274 R N 4.312 124.623 120.500 -0.314 0.000 2.500 274 R HA 0.334 4.674 4.340 -0.002 0.000 0.275 274 R C -1.929 174.296 176.300 -0.124 0.000 1.051 274 R CA -2.036 53.929 56.100 -0.225 0.000 1.088 274 R CB 0.193 30.344 30.300 -0.248 0.000 1.063 274 R HN 0.432 nan 8.270 nan 0.000 0.511 275 P HA -0.092 nan 4.420 nan 0.000 0.261 275 P C -0.395 177.006 177.300 0.168 0.000 1.183 275 P CA 0.339 63.541 63.100 0.170 0.000 0.761 275 P CB 0.187 31.951 31.700 0.106 0.000 0.785 276 F N 5.551 125.637 119.950 0.225 0.000 2.626 276 F HA 0.006 4.532 4.527 -0.002 0.000 0.354 276 F C -0.640 175.214 175.800 0.090 0.000 1.168 276 F CA -0.929 57.151 58.000 0.135 0.000 1.368 276 F CB -1.018 38.007 39.000 0.042 0.000 1.092 276 F HN 0.380 nan 8.300 nan 0.000 0.612 277 P HA 0.168 nan 4.420 nan 0.000 0.312 277 P C -1.372 175.966 177.300 0.062 0.000 1.307 277 P CA -0.307 62.866 63.100 0.122 0.000 0.738 277 P CB 0.879 32.569 31.700 -0.016 0.000 1.422 278 K N -0.633 119.735 120.400 -0.053 0.000 2.553 278 K HA 0.390 4.710 4.320 -0.002 0.000 0.250 278 K C -1.152 175.315 176.600 -0.223 0.000 0.953 278 K CA -0.871 55.381 56.287 -0.059 0.000 0.800 278 K CB 1.751 34.252 32.500 0.002 0.000 1.243 278 K HN 0.205 nan 8.250 nan 0.000 0.435 279 L N 3.454 124.469 121.223 -0.345 0.000 2.265 279 L HA 0.389 4.728 4.340 -0.002 0.000 0.288 279 L C -0.387 176.331 176.870 -0.253 0.000 1.058 279 L CA 0.123 54.639 54.840 -0.540 0.000 0.809 279 L CB 0.596 42.022 42.059 -1.055 0.000 1.179 279 L HN 0.623 nan 8.230 nan 0.000 0.429 280 R N 5.203 125.611 120.500 -0.153 0.000 2.599 280 R HA 0.628 4.967 4.340 -0.002 0.000 0.295 280 R C -1.288 174.976 176.300 -0.061 0.000 0.963 280 R CA -0.636 55.434 56.100 -0.050 0.000 0.883 280 R CB 1.119 31.394 30.300 -0.041 0.000 1.171 280 R HN 0.764 nan 8.270 nan 0.000 0.450 281 I N 7.004 127.537 120.570 -0.063 0.000 2.306 281 I HA 0.104 4.273 4.170 -0.002 0.000 0.288 281 I C 0.964 176.984 176.117 -0.163 0.000 1.036 281 I CA -0.375 60.798 61.300 -0.211 0.000 1.221 281 I CB 1.466 39.303 38.000 -0.272 0.000 1.385 281 I HN 0.662 nan 8.210 nan 0.000 0.472 282 L N 5.078 126.193 121.223 -0.180 0.000 2.465 282 L HA 0.083 4.423 4.340 -0.002 0.000 0.224 282 L C 1.204 178.015 176.870 -0.099 0.000 1.145 282 L CA 0.840 55.613 54.840 -0.110 0.000 0.834 282 L CB -0.551 41.450 42.059 -0.097 0.000 0.944 282 L HN 0.582 nan 8.230 nan 0.000 0.451 283 R N 0.165 120.578 120.500 -0.145 0.000 2.837 283 R HA 0.328 4.667 4.340 -0.002 0.000 0.271 283 R C -0.676 175.588 176.300 -0.061 0.000 0.993 283 R CA -0.841 55.198 56.100 -0.102 0.000 0.931 283 R CB 1.495 31.719 30.300 -0.128 0.000 1.206 283 R HN -0.286 nan 8.270 nan 0.000 0.474 284 K N 3.065 123.475 120.400 0.017 0.000 2.268 284 K HA 0.229 4.548 4.320 -0.002 0.000 0.276 284 K C -1.200 175.444 176.600 0.074 0.000 1.080 284 K CA -0.262 56.114 56.287 0.147 0.000 0.910 284 K CB 1.027 33.570 32.500 0.072 0.000 1.163 284 K HN 0.373 nan 8.250 nan 0.000 0.465 285 V N 3.689 123.714 119.914 0.185 0.000 2.539 285 V HA 0.160 4.279 4.120 -0.002 0.000 0.292 285 V C 1.131 177.164 176.094 -0.102 0.000 1.045 285 V CA -0.498 61.709 62.300 -0.157 0.000 0.945 285 V CB 1.647 33.025 31.823 -0.741 0.000 0.993 285 V HN 0.672 nan 8.190 nan 0.000 0.464 286 E N 1.814 121.931 120.200 -0.139 0.000 2.127 286 E HA 0.150 4.499 4.350 -0.002 0.000 0.191 286 E C 0.317 176.866 176.600 -0.086 0.000 0.964 286 E CA 1.036 57.378 56.400 -0.097 0.000 0.832 286 E CB 0.310 29.964 29.700 -0.076 0.000 0.790 286 E HN 0.546 nan 8.360 nan 0.000 0.465 287 K N 0.048 120.383 120.400 -0.109 0.000 2.375 287 K HA 0.207 4.526 4.320 -0.002 0.000 0.249 287 K C 0.587 177.156 176.600 -0.051 0.000 0.942 287 K CA -0.557 55.696 56.287 -0.056 0.000 0.806 287 K CB 2.137 34.617 32.500 -0.033 0.000 1.227 287 K HN -0.100 nan 8.250 nan 0.000 0.430 288 I N 1.810 122.426 120.570 0.077 0.000 2.315 288 I HA -0.274 3.895 4.170 -0.002 0.000 0.251 288 I C 1.025 177.287 176.117 0.242 0.000 1.125 288 I CA 1.902 63.353 61.300 0.252 0.000 1.392 288 I CB -0.048 38.075 38.000 0.204 0.000 1.065 288 I HN 0.581 nan 8.210 nan 0.000 0.424 289 D N 0.149 120.617 120.400 0.114 0.000 2.363 289 D HA -0.081 4.558 4.640 -0.002 0.000 0.226 289 D C 0.785 177.122 176.300 0.062 0.000 1.020 289 D CA 0.541 54.602 54.000 0.103 0.000 0.892 289 D CB -0.080 40.763 40.800 0.071 0.000 0.900 289 D HN 0.472 nan 8.370 nan 0.000 0.531 290 D N -0.284 120.103 120.400 -0.021 0.000 2.360 290 D HA 0.030 4.669 4.640 -0.002 0.000 0.210 290 D C 0.437 176.679 176.300 -0.096 0.000 1.047 290 D CA -0.124 53.820 54.000 -0.093 0.000 0.854 290 D CB 0.036 40.724 40.800 -0.187 0.000 0.936 290 D HN 0.065 nan 8.370 nan 0.000 0.514 291 F N 1.673 121.662 119.950 0.066 0.000 2.506 291 F HA 0.210 4.736 4.527 -0.001 0.000 0.351 291 F C 1.056 176.916 175.800 0.101 0.000 1.136 291 F CA 0.240 58.295 58.000 0.092 0.000 1.298 291 F CB 0.568 39.706 39.000 0.231 0.000 1.145 291 F HN -0.452 nan 8.300 nan 0.000 0.593 292 K N 0.928 121.531 120.400 0.338 0.000 2.502 292 K HA 0.564 4.883 4.320 -0.002 0.000 0.257 292 K C 0.321 177.077 176.600 0.259 0.000 0.938 292 K CA -0.679 55.735 56.287 0.211 0.000 0.819 292 K CB 1.953 34.508 32.500 0.093 0.000 1.333 292 K HN 0.498 nan 8.250 nan 0.000 0.434 293 A N 1.478 124.399 122.820 0.167 0.000 2.042 293 A HA -0.235 4.084 4.320 -0.002 0.000 0.222 293 A C 1.355 179.042 177.584 0.172 0.000 1.167 293 A CA 1.926 54.046 52.037 0.138 0.000 0.649 293 A CB -0.449 18.552 19.000 0.002 0.000 0.809 293 A HN 0.794 nan 8.150 nan 0.000 0.457 294 E N 0.199 120.459 120.200 0.100 0.000 2.285 294 E HA -0.050 4.299 4.350 -0.002 0.000 0.194 294 E C 1.127 177.722 176.600 -0.008 0.000 0.997 294 E CA 0.839 57.268 56.400 0.048 0.000 0.845 294 E CB -0.143 29.567 29.700 0.017 0.000 0.782 294 E HN 0.555 nan 8.360 nan 0.000 0.491 295 D N -0.417 119.931 120.400 -0.087 0.000 2.312 295 D HA -0.041 4.598 4.640 -0.002 0.000 0.211 295 D C -0.126 175.822 176.300 -0.587 0.000 0.964 295 D CA 0.620 54.405 54.000 -0.359 0.000 0.877 295 D CB 0.100 40.615 40.800 -0.474 0.000 0.924 295 D HN 0.131 nan 8.370 nan 0.000 0.515 296 F N 0.056 120.007 119.950 0.003 0.000 2.483 296 F HA 0.435 4.961 4.527 -0.001 0.000 0.329 296 F C 0.492 176.284 175.800 -0.014 0.000 1.064 296 F CA -0.952 57.035 58.000 -0.021 0.000 0.986 296 F CB 1.380 40.382 39.000 0.003 0.000 1.218 296 F HN -0.407 nan 8.300 nan 0.000 0.484 297 Q N 2.206 122.065 119.800 0.097 0.000 2.371 297 Q HA 0.322 4.661 4.340 -0.002 0.000 0.244 297 Q C -1.965 173.926 176.000 -0.180 0.000 0.882 297 Q CA -0.420 55.374 55.803 -0.015 0.000 0.866 297 Q CB 1.360 30.080 28.738 -0.030 0.000 1.399 297 Q HN 0.553 nan 8.270 nan 0.000 0.432 298 I N 4.464 124.837 120.570 -0.328 0.000 2.363 298 I HA 0.141 4.310 4.170 -0.002 0.000 0.292 298 I C -0.000 175.955 176.117 -0.270 0.000 1.075 298 I CA 0.156 61.134 61.300 -0.536 0.000 1.333 298 I CB 0.535 37.943 38.000 -0.987 0.000 1.415 298 I HN 0.631 nan 8.210 nan 0.000 0.502 299 E N 4.362 124.448 120.200 -0.191 0.000 2.176 299 E HA 0.677 5.026 4.350 -0.002 0.000 0.267 299 E C 0.515 177.091 176.600 -0.039 0.000 0.893 299 E CA -0.900 55.449 56.400 -0.085 0.000 0.761 299 E CB 1.662 31.327 29.700 -0.058 0.000 1.133 299 E HN 0.735 nan 8.360 nan 0.000 0.409 300 G N 2.040 110.844 108.800 0.006 0.000 2.134 300 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.209 300 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.209 300 G C -0.826 174.137 174.900 0.105 0.000 0.993 300 G CA -0.257 44.866 45.100 0.039 0.000 0.669 300 G HN 0.522 nan 8.290 nan 0.000 0.519 301 Y N 1.885 122.140 120.300 -0.075 0.000 2.539 301 Y HA 0.483 5.032 4.550 -0.002 0.000 0.352 301 Y C 0.506 176.372 175.900 -0.057 0.000 1.004 301 Y CA -1.183 56.876 58.100 -0.069 0.000 1.278 301 Y CB 0.086 38.476 38.460 -0.116 0.000 1.136 301 Y HN 0.246 nan 8.280 nan 0.000 0.528 302 N N 8.677 127.290 118.700 -0.145 0.000 3.012 302 N HA 0.268 5.007 4.740 -0.002 0.000 0.270 302 N C -2.823 172.426 175.510 -0.435 0.000 1.469 302 N CA -1.859 51.032 53.050 -0.266 0.000 0.928 302 N CB 0.564 38.959 38.487 -0.152 0.000 1.219 302 N HN 0.323 nan 8.380 nan 0.000 0.492 303 P HA 0.085 nan 4.420 nan 0.000 0.274 303 P C -0.806 176.278 177.300 -0.360 0.000 1.256 303 P CA -0.020 62.743 63.100 -0.561 0.000 0.795 303 P CB 1.030 32.284 31.700 -0.743 0.000 1.038 304 H N 0.060 119.046 119.070 -0.139 0.000 2.525 304 H HA 0.279 4.834 4.556 -0.001 0.000 0.339 304 H C -1.744 173.543 175.328 -0.069 0.000 1.109 304 H CA -1.539 54.458 56.048 -0.086 0.000 1.352 304 H CB -0.324 29.405 29.762 -0.055 0.000 1.461 304 H HN 0.228 nan 8.280 nan 0.000 0.533 305 P HA -0.062 nan 4.420 nan 0.000 0.261 305 P C 0.224 177.545 177.300 0.034 0.000 1.183 305 P CA 0.198 63.321 63.100 0.039 0.000 0.761 305 P CB 0.381 32.100 31.700 0.032 0.000 0.785 306 T N 0.000 114.566 114.554 0.021 0.000 3.816 306 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 306 T CA 0.000 62.111 62.100 0.018 0.000 1.349 306 T CB 0.000 68.876 68.868 0.013 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658