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 9ldb_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATLKDQLIHN LLKEEHXVPH XNKITVVGVG AVGMACAISI LMKELADEIA DATA SEQUENCE LVDVMEDKLK GEMMDLQHGS LFLRTPKIVS GXKDYNVTAN SRLVVITAGA DATA SEQUENCE RQQXEGESRL NLVQRNVNIF KFIIPNIVKY SNCKLLVVSN PVDILTYVAW DATA SEQUENCE KISGFPKNRV IGSGCNLDSA RFRYLMGERL GVHPLSCHGW ILGEHGDSSV DATA SEQUENCE PVWSGVNVSK NLHPELGTDA DKEHWKAVHK EVVDSAYEVI KLKGYTSWAI DATA SEQUENCE GLSVADLAES IMKNLRRVHP ISTMIKGLYG IKENVFLSVP CILGQNGISX DATA SEQUENCE DVVKVTLTPE EEAHLKKSAD TLWGIQKELQ F 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 T N 2.084 116.639 114.554 0.002 0.000 2.748 2 T HA 0.288 4.649 4.350 0.018 0.000 0.304 2 T C 1.681 176.382 174.700 0.002 0.000 1.041 2 T CA 0.468 62.568 62.100 0.000 0.000 1.033 2 T CB 0.364 69.230 68.868 -0.002 0.000 0.995 2 T HN 1.330 nan 8.240 nan 0.000 0.536 3 L N 0.704 121.927 121.223 0.000 0.000 2.156 3 L HA 0.114 4.465 4.340 0.018 0.000 0.208 3 L C 2.312 179.183 176.870 0.002 0.000 1.095 3 L CA 1.700 56.541 54.840 0.001 0.000 0.770 3 L CB -0.686 41.372 42.059 -0.001 0.000 0.914 3 L HN 0.589 nan 8.230 nan 0.000 0.439 4 K N -0.562 119.838 120.400 -0.000 0.000 2.057 4 K HA -0.175 4.156 4.320 0.018 0.000 0.207 4 K C 1.575 178.176 176.600 0.003 0.000 1.049 4 K CA 1.734 58.020 56.287 -0.001 0.000 0.931 4 K CB -0.101 32.396 32.500 -0.006 0.000 0.714 4 K HN 0.407 nan 8.250 nan 0.000 0.440 5 D N 0.292 120.695 120.400 0.004 0.000 2.269 5 D HA -0.109 4.542 4.640 0.018 0.000 0.208 5 D C 1.821 178.136 176.300 0.024 0.000 0.963 5 D CA 0.836 54.842 54.000 0.010 0.000 0.864 5 D CB 0.232 41.036 40.800 0.006 0.000 0.936 5 D HN 0.321 nan 8.370 nan 0.000 0.505 6 Q N -0.249 119.563 119.800 0.019 0.000 2.302 6 Q HA -0.005 4.346 4.340 0.018 0.000 0.202 6 Q C 1.982 177.996 176.000 0.023 0.000 0.936 6 Q CA 0.243 56.058 55.803 0.021 0.000 0.886 6 Q CB 0.306 29.052 28.738 0.013 0.000 0.986 6 Q HN 0.212 nan 8.270 nan 0.000 0.487 7 L N -0.080 121.155 121.223 0.019 0.000 2.168 7 L HA 0.200 4.551 4.340 0.018 0.000 0.203 7 L C 0.406 177.294 176.870 0.030 0.000 1.078 7 L CA 1.276 56.127 54.840 0.018 0.000 0.780 7 L CB 0.312 42.377 42.059 0.009 0.000 0.939 7 L HN -0.073 nan 8.230 nan 0.000 0.451 8 I N 0.149 120.739 120.570 0.033 0.000 2.433 8 I HA 0.231 4.412 4.170 0.018 0.000 0.292 8 I C -0.542 175.616 176.117 0.068 0.000 1.001 8 I CA -0.491 60.836 61.300 0.044 0.000 1.119 8 I CB 1.405 39.414 38.000 0.016 0.000 1.289 8 I HN 0.048 nan 8.210 nan 0.000 0.438 9 H N 7.132 126.202 119.070 -0.001 0.000 2.556 9 H HA 0.292 4.859 4.556 0.018 0.000 0.310 9 H C -1.146 174.182 175.328 0.001 0.000 1.057 9 H CA -0.448 55.600 56.048 -0.000 0.000 1.264 9 H CB 1.175 30.937 29.762 0.000 0.000 1.404 9 H HN 0.636 nan 8.280 nan 0.000 0.462 10 N N 4.946 123.413 118.700 -0.389 0.000 2.479 10 N HA 0.065 4.816 4.740 0.018 0.000 0.285 10 N C 0.765 176.092 175.510 -0.304 0.000 1.075 10 N CA -0.314 52.585 53.050 -0.250 0.000 0.967 10 N CB 1.091 39.487 38.487 -0.152 0.000 1.137 10 N HN 0.715 nan 8.380 nan 0.000 0.472 11 L N 0.905 122.057 121.223 -0.118 0.000 2.642 11 L HA 0.419 4.770 4.340 0.018 0.000 0.233 11 L C -0.449 176.403 176.870 -0.030 0.000 1.077 11 L CA -0.144 54.668 54.840 -0.048 0.000 0.879 11 L CB 0.033 42.104 42.059 0.019 0.000 1.151 11 L HN 0.310 nan 8.230 nan 0.000 0.495 12 L N -0.655 120.550 121.223 -0.030 0.000 2.671 12 L HA 0.417 4.768 4.340 0.018 0.000 0.259 12 L C 0.034 176.896 176.870 -0.013 0.000 1.021 12 L CA -0.696 54.135 54.840 -0.015 0.000 0.871 12 L CB 1.696 43.756 42.059 0.002 0.000 1.472 12 L HN -0.099 nan 8.230 nan 0.000 0.410 13 K N -0.456 119.941 120.400 -0.005 0.000 2.312 13 K HA 0.520 4.851 4.320 0.018 0.000 0.223 13 K C -0.363 176.245 176.600 0.015 0.000 1.043 13 K CA -0.177 56.110 56.287 0.000 0.000 0.981 13 K CB -0.142 32.358 32.500 0.000 0.000 1.142 13 K HN 0.398 nan 8.250 nan 0.000 0.463 14 E N 1.488 121.698 120.200 0.016 0.000 7.725 14 E HA -0.234 4.127 4.350 0.018 0.000 0.465 14 E C -0.988 175.633 176.600 0.036 0.000 0.555 14 E CA 0.913 57.327 56.400 0.023 0.000 0.980 14 E CB -0.100 29.616 29.700 0.026 0.000 0.969 14 E HN 0.431 nan 8.360 nan 0.000 0.357 15 E N 3.971 124.183 120.200 0.019 0.000 2.562 15 E HA -0.180 4.181 4.350 0.018 0.000 0.241 15 E C 0.424 177.020 176.600 -0.007 0.000 1.136 15 E CA 0.187 56.587 56.400 -0.001 0.000 0.952 15 E CB 0.105 29.791 29.700 -0.023 0.000 0.975 15 E HN 0.488 nan 8.360 nan 0.000 0.494 19 P HA 0.499 nan 4.420 nan 0.000 0.284 19 P C -0.855 176.267 177.300 -0.296 0.000 1.253 19 P CA 0.269 63.193 63.100 -0.292 0.000 0.800 19 P CB 0.889 32.526 31.700 -0.106 0.000 0.961 23 K N 1.704 122.134 120.400 0.051 0.000 2.227 23 K HA 0.512 4.843 4.320 0.018 0.000 0.280 23 K C -0.638 175.986 176.600 0.039 0.000 1.041 23 K CA -0.182 56.129 56.287 0.041 0.000 0.905 23 K CB 1.056 33.571 32.500 0.025 0.000 1.068 23 K HN 0.249 nan 8.250 nan 0.000 0.470 24 I N 2.893 123.484 120.570 0.036 0.000 2.433 24 I HA 0.182 4.363 4.170 0.018 0.000 0.292 24 I C -0.274 175.858 176.117 0.024 0.000 1.001 24 I CA -0.715 60.605 61.300 0.033 0.000 1.119 24 I CB 2.325 40.346 38.000 0.034 0.000 1.289 24 I HN 0.529 nan 8.210 nan 0.000 0.438 25 T N 5.425 119.994 114.554 0.025 0.000 2.794 25 T HA 0.487 4.848 4.350 0.018 0.000 0.280 25 T C -0.384 174.322 174.700 0.010 0.000 0.987 25 T CA -0.439 61.669 62.100 0.012 0.000 0.993 25 T CB 1.724 70.603 68.868 0.019 0.000 0.939 25 T HN 0.175 nan 8.240 nan 0.000 0.449 26 V N 4.091 124.002 119.914 -0.005 0.000 2.378 26 V HA 0.362 4.493 4.120 0.018 0.000 0.288 26 V C -0.184 175.898 176.094 -0.019 0.000 1.016 26 V CA -0.792 61.505 62.300 -0.004 0.000 0.840 26 V CB 1.719 33.540 31.823 -0.003 0.000 0.994 26 V HN 0.696 nan 8.190 nan 0.000 0.431 27 V N 4.330 124.241 119.914 -0.005 0.000 2.348 27 V HA 0.818 4.949 4.120 0.018 0.000 0.270 27 V C 0.668 176.765 176.094 0.005 0.000 1.037 27 V CA 0.364 62.662 62.300 -0.003 0.000 0.872 27 V CB 0.738 32.579 31.823 0.030 0.000 1.002 27 V HN 1.262 nan 8.190 nan 0.000 0.464 28 G N 3.647 112.442 108.800 -0.008 0.000 3.439 28 G HA2 -0.090 3.881 3.960 0.018 0.000 0.686 28 G HA3 -0.090 3.881 3.960 0.018 0.000 0.686 28 G C -0.514 174.370 174.900 -0.026 0.000 1.075 28 G CA -0.454 44.642 45.100 -0.007 0.000 0.926 28 G HN 0.663 nan 8.290 nan 0.000 0.485 29 V N 3.616 123.506 119.914 -0.039 0.000 3.189 29 V HA 0.450 4.581 4.120 0.018 0.000 0.366 29 V C 1.816 177.872 176.094 -0.064 0.000 1.313 29 V CA 1.073 63.344 62.300 -0.048 0.000 1.302 29 V CB -0.212 31.582 31.823 -0.048 0.000 1.260 29 V HN 1.159 nan 8.190 nan 0.000 0.484 30 G N 0.091 108.846 108.800 -0.075 0.000 2.514 30 G HA2 0.372 4.343 3.960 0.018 0.000 0.245 30 G HA3 0.372 4.343 3.960 0.018 0.000 0.245 30 G C 1.303 176.107 174.900 -0.160 0.000 1.488 30 G CA 0.397 45.426 45.100 -0.118 0.000 1.063 30 G HN 0.410 nan 8.290 nan 0.000 0.557 31 A N -1.707 120.964 122.820 -0.250 0.000 1.929 31 A HA 0.117 4.448 4.320 0.018 0.000 0.216 31 A C 2.474 179.923 177.584 -0.226 0.000 1.176 31 A CA 1.868 53.711 52.037 -0.323 0.000 0.628 31 A CB -0.569 18.042 19.000 -0.649 0.000 0.816 31 A HN 0.380 nan 8.150 nan 0.000 0.444 32 V N -0.405 119.415 119.914 -0.156 0.000 2.346 32 V HA -0.066 4.065 4.120 0.018 0.000 0.244 32 V C 2.836 178.887 176.094 -0.071 0.000 1.037 32 V CA 1.703 63.943 62.300 -0.100 0.000 1.029 32 V CB -1.285 30.503 31.823 -0.059 0.000 0.663 32 V HN 0.572 nan 8.190 nan 0.000 0.454 33 G N -0.101 108.664 108.800 -0.058 0.000 2.469 33 G HA2 -0.275 3.696 3.960 0.018 0.000 0.219 33 G HA3 -0.275 3.696 3.960 0.018 0.000 0.219 33 G C 1.495 176.378 174.900 -0.028 0.000 1.150 33 G CA 1.161 46.241 45.100 -0.034 0.000 0.763 33 G HN 0.329 nan 8.290 nan 0.000 0.561 34 M N 0.958 120.532 119.600 -0.043 0.000 2.319 34 M HA 0.193 4.684 4.480 0.018 0.000 0.265 34 M C 2.931 179.246 176.300 0.025 0.000 1.068 34 M CA 0.818 56.111 55.300 -0.011 0.000 1.118 34 M CB -1.115 31.475 32.600 -0.017 0.000 1.395 34 M HN 0.316 nan 8.290 nan 0.000 0.435 35 A N -0.281 122.531 122.820 -0.014 0.000 1.898 35 A HA -0.157 4.174 4.320 0.018 0.000 0.216 35 A C 2.527 180.167 177.584 0.093 0.000 1.181 35 A CA 1.700 53.768 52.037 0.050 0.000 0.620 35 A CB -1.170 17.783 19.000 -0.079 0.000 0.819 35 A HN 0.535 nan 8.150 nan 0.000 0.442 36 C N -1.020 118.304 119.300 0.040 0.000 2.436 36 C HA 0.045 4.516 4.460 0.018 0.000 0.277 36 C C 3.320 178.338 174.990 0.046 0.000 1.241 36 C CA 0.837 59.878 59.018 0.038 0.000 1.721 36 C CB -1.406 26.344 27.740 0.018 0.000 2.043 36 C HN 0.706 nan 8.230 nan 0.000 0.472 37 A N 0.270 123.113 122.820 0.039 0.000 1.841 37 A HA -0.207 4.124 4.320 0.018 0.000 0.216 37 A C 2.026 179.644 177.584 0.057 0.000 1.199 37 A CA 2.087 54.147 52.037 0.039 0.000 0.621 37 A CB -0.842 18.174 19.000 0.026 0.000 0.835 37 A HN 0.457 nan 8.150 nan 0.000 0.445 38 I N 0.213 120.830 120.570 0.079 0.000 2.151 38 I HA -0.241 3.940 4.170 0.018 0.000 0.243 38 I C 2.641 178.810 176.117 0.086 0.000 1.080 38 I CA 2.221 63.577 61.300 0.093 0.000 1.339 38 I CB -0.310 37.771 38.000 0.135 0.000 1.039 38 I HN 0.310 nan 8.210 nan 0.000 0.409 39 S N 0.516 116.275 115.700 0.099 0.000 2.351 39 S HA -0.182 4.299 4.470 0.018 0.000 0.220 39 S C 2.069 176.706 174.600 0.061 0.000 1.035 39 S CA 1.947 60.197 58.200 0.083 0.000 1.031 39 S CB -0.659 62.599 63.200 0.096 0.000 0.928 39 S HN 0.460 nan 8.310 nan 0.000 0.433 40 I N 1.371 121.974 120.570 0.055 0.000 2.248 40 I HA -0.224 3.957 4.170 0.018 0.000 0.248 40 I C 2.102 178.247 176.117 0.046 0.000 1.107 40 I CA 1.142 62.469 61.300 0.046 0.000 1.373 40 I CB -0.386 37.638 38.000 0.040 0.000 1.055 40 I HN 0.211 nan 8.210 nan 0.000 0.418 41 L N -0.656 120.597 121.223 0.049 0.000 2.072 41 L HA -0.169 4.182 4.340 0.018 0.000 0.205 41 L C 2.550 179.450 176.870 0.051 0.000 1.079 41 L CA 1.193 56.062 54.840 0.049 0.000 0.752 41 L CB -0.343 41.747 42.059 0.052 0.000 0.906 41 L HN 0.244 nan 8.230 nan 0.000 0.436 42 M N -0.810 118.821 119.600 0.050 0.000 2.394 42 M HA -0.144 4.347 4.480 0.018 0.000 0.264 42 M C 1.778 178.102 176.300 0.040 0.000 1.073 42 M CA 1.341 56.668 55.300 0.045 0.000 1.111 42 M CB -0.225 32.398 32.600 0.037 0.000 1.401 42 M HN 0.158 nan 8.290 nan 0.000 0.448 43 K N 0.602 121.027 120.400 0.042 0.000 2.426 43 K HA 0.026 4.357 4.320 0.018 0.000 0.193 43 K C -0.273 176.351 176.600 0.039 0.000 1.028 43 K CA 0.197 56.507 56.287 0.039 0.000 1.047 43 K CB 0.197 32.722 32.500 0.041 0.000 0.821 43 K HN 0.335 nan 8.250 nan 0.000 0.513 44 E N 0.541 120.766 120.200 0.041 0.000 2.252 44 E HA -0.216 4.144 4.350 0.018 0.000 0.218 44 E C 0.332 176.957 176.600 0.041 0.000 1.253 44 E CA -0.029 56.395 56.400 0.041 0.000 0.705 44 E CB -1.770 27.954 29.700 0.039 0.000 1.172 44 E HN 0.323 nan 8.360 nan 0.000 0.369 45 L N -0.880 120.369 121.223 0.042 0.000 2.307 45 L HA 0.211 4.562 4.340 0.018 0.000 0.211 45 L C 1.252 178.150 176.870 0.047 0.000 1.099 45 L CA 0.853 55.719 54.840 0.043 0.000 0.816 45 L CB 0.101 42.185 42.059 0.042 0.000 0.952 45 L HN 0.318 nan 8.230 nan 0.000 0.455 46 A N -0.044 122.804 122.820 0.048 0.000 2.330 46 A HA 0.362 4.693 4.320 0.018 0.000 0.329 46 A C 0.116 177.734 177.584 0.058 0.000 1.135 46 A CA -0.389 51.680 52.037 0.052 0.000 0.817 46 A CB 0.790 19.817 19.000 0.046 0.000 1.269 46 A HN 0.254 nan 8.150 nan 0.000 0.469 47 D N -0.161 120.282 120.400 0.071 0.000 2.417 47 D HA 0.076 4.727 4.640 0.018 0.000 0.207 47 D C 0.186 176.535 176.300 0.081 0.000 1.075 47 D CA 0.387 54.437 54.000 0.082 0.000 0.851 47 D CB 0.618 41.487 40.800 0.115 0.000 0.976 47 D HN 0.613 nan 8.370 nan 0.000 0.505 48 E N -0.049 120.195 120.200 0.072 0.000 2.343 48 E HA 0.421 4.781 4.350 0.018 0.000 0.286 48 E C -1.932 174.694 176.600 0.042 0.000 0.915 48 E CA -0.769 55.670 56.400 0.064 0.000 0.784 48 E CB 2.187 31.946 29.700 0.099 0.000 1.251 48 E HN 0.082 nan 8.360 nan 0.000 0.407 49 I N 3.282 123.869 120.570 0.027 0.000 2.433 49 I HA 0.703 4.884 4.170 0.018 0.000 0.292 49 I C -1.322 174.795 176.117 0.001 0.000 1.001 49 I CA -0.350 60.960 61.300 0.016 0.000 1.119 49 I CB 1.487 39.497 38.000 0.018 0.000 1.289 49 I HN 0.574 nan 8.210 nan 0.000 0.438 50 A N 8.095 130.909 122.820 -0.009 0.000 2.318 50 A HA 0.783 5.114 4.320 0.018 0.000 0.324 50 A C -1.260 176.295 177.584 -0.047 0.000 1.170 50 A CA -0.622 51.394 52.037 -0.034 0.000 0.810 50 A CB 0.765 19.738 19.000 -0.045 0.000 1.198 50 A HN 0.708 nan 8.150 nan 0.000 0.484 51 L N 3.473 124.658 121.223 -0.065 0.000 2.298 51 L HA 0.619 4.970 4.340 0.018 0.000 0.284 51 L C -0.309 176.491 176.870 -0.116 0.000 1.013 51 L CA -0.930 53.866 54.840 -0.074 0.000 0.824 51 L CB 1.484 43.508 42.059 -0.057 0.000 1.221 51 L HN 0.589 nan 8.230 nan 0.000 0.418 52 V N 0.178 120.008 119.914 -0.140 0.000 2.540 52 V HA 0.724 4.855 4.120 0.018 0.000 0.302 52 V C -1.185 174.828 176.094 -0.135 0.000 1.035 52 V CA -0.128 62.042 62.300 -0.217 0.000 0.873 52 V CB 2.113 33.668 31.823 -0.447 0.000 0.992 52 V HN 0.816 nan 8.190 nan 0.000 0.428 53 D N 2.172 122.501 120.400 -0.119 0.000 2.599 53 D HA 0.386 5.037 4.640 0.018 0.000 0.252 53 D C 0.497 176.773 176.300 -0.041 0.000 1.232 53 D CA 0.130 54.096 54.000 -0.056 0.000 0.819 53 D CB 2.759 43.532 40.800 -0.046 0.000 1.401 53 D HN 0.586 nan 8.370 nan 0.000 0.429 54 V N -0.761 119.150 119.914 -0.006 0.000 2.878 54 V HA 0.260 4.391 4.120 0.018 0.000 0.250 54 V C 1.443 177.528 176.094 -0.015 0.000 1.075 54 V CA 0.414 62.716 62.300 0.003 0.000 1.096 54 V CB -0.354 31.475 31.823 0.010 0.000 0.724 54 V HN 0.434 nan 8.190 nan 0.000 0.467 55 M N 1.408 120.995 119.600 -0.022 0.000 2.383 55 M HA 0.206 4.697 4.480 0.018 0.000 0.337 55 M C 1.149 177.431 176.300 -0.031 0.000 1.422 55 M CA 0.148 55.433 55.300 -0.026 0.000 1.333 55 M CB 0.665 33.248 32.600 -0.028 0.000 1.488 55 M HN 0.347 nan 8.290 nan 0.000 0.454 56 E N 1.309 121.493 120.200 -0.028 0.000 2.065 56 E HA -0.249 4.112 4.350 0.018 0.000 0.201 56 E C 0.929 177.511 176.600 -0.031 0.000 1.016 56 E CA 1.653 58.035 56.400 -0.030 0.000 0.818 56 E CB 0.242 29.927 29.700 -0.024 0.000 0.749 56 E HN 0.679 nan 8.360 nan 0.000 0.453 57 D N 0.036 120.420 120.400 -0.026 0.000 2.077 57 D HA -0.149 4.502 4.640 0.018 0.000 0.196 57 D C 1.813 178.095 176.300 -0.030 0.000 0.986 57 D CA 1.095 55.080 54.000 -0.025 0.000 0.829 57 D CB -0.271 40.517 40.800 -0.020 0.000 0.983 57 D HN 0.004 nan 8.370 nan 0.000 0.453 58 K N 0.314 120.695 120.400 -0.032 0.000 2.052 58 K HA -0.224 4.107 4.320 0.018 0.000 0.215 58 K C 2.078 178.653 176.600 -0.041 0.000 1.053 58 K CA 1.217 57.482 56.287 -0.036 0.000 0.934 58 K CB -0.486 31.990 32.500 -0.040 0.000 0.717 58 K HN 0.011 nan 8.250 nan 0.000 0.450 59 L N 1.810 123.007 121.223 -0.043 0.000 1.997 59 L HA -0.248 4.103 4.340 0.018 0.000 0.216 59 L C 2.248 179.088 176.870 -0.051 0.000 1.074 59 L CA 2.092 56.902 54.840 -0.050 0.000 0.763 59 L CB -0.748 41.278 42.059 -0.055 0.000 0.890 59 L HN 0.274 nan 8.230 nan 0.000 0.434 60 K N -1.166 119.206 120.400 -0.046 0.000 2.057 60 K HA -0.132 4.199 4.320 0.018 0.000 0.207 60 K C 1.951 178.518 176.600 -0.055 0.000 1.049 60 K CA 1.237 57.496 56.287 -0.047 0.000 0.931 60 K CB -0.559 31.920 32.500 -0.036 0.000 0.714 60 K HN 0.551 nan 8.250 nan 0.000 0.440 61 G N 1.404 110.175 108.800 -0.049 0.000 2.511 61 G HA2 -0.258 3.713 3.960 0.018 0.000 0.216 61 G HA3 -0.258 3.713 3.960 0.018 0.000 0.216 61 G C 1.269 176.130 174.900 -0.065 0.000 1.218 61 G CA 0.675 45.745 45.100 -0.050 0.000 0.788 61 G HN 0.285 nan 8.290 nan 0.000 0.560 62 E N -0.005 120.163 120.200 -0.053 0.000 2.085 62 E HA -0.141 4.220 4.350 0.018 0.000 0.194 62 E C 2.364 178.926 176.600 -0.062 0.000 0.994 62 E CA 0.738 57.109 56.400 -0.048 0.000 0.801 62 E CB -0.478 29.198 29.700 -0.040 0.000 0.743 62 E HN 0.496 nan 8.360 nan 0.000 0.453 63 M N -0.165 119.394 119.600 -0.068 0.000 2.065 63 M HA -0.201 4.290 4.480 0.018 0.000 0.259 63 M C 2.289 178.519 176.300 -0.117 0.000 1.069 63 M CA 1.567 56.823 55.300 -0.074 0.000 1.110 63 M CB -0.079 32.482 32.600 -0.064 0.000 1.328 63 M HN 0.076 nan 8.290 nan 0.000 0.405 64 M N -0.442 119.062 119.600 -0.160 0.000 2.117 64 M HA -0.229 4.262 4.480 0.018 0.000 0.262 64 M C 1.711 177.708 176.300 -0.506 0.000 1.065 64 M CA 1.653 56.758 55.300 -0.325 0.000 1.114 64 M CB -0.768 31.650 32.600 -0.304 0.000 1.361 64 M HN 0.266 nan 8.290 nan 0.000 0.408 65 D N 0.835 121.066 120.400 -0.282 0.000 2.104 65 D HA -0.137 4.514 4.640 0.018 0.000 0.194 65 D C 1.984 178.224 176.300 -0.101 0.000 0.994 65 D CA 1.315 55.206 54.000 -0.182 0.000 0.830 65 D CB -0.131 40.633 40.800 -0.060 0.000 0.959 65 D HN 0.254 nan 8.370 nan 0.000 0.452 66 L N 0.102 121.284 121.223 -0.068 0.000 1.989 66 L HA -0.237 4.114 4.340 0.018 0.000 0.211 66 L C 2.681 179.550 176.870 -0.002 0.000 1.071 66 L CA 1.438 56.272 54.840 -0.011 0.000 0.749 66 L CB -0.476 41.577 42.059 -0.010 0.000 0.890 66 L HN 0.170 nan 8.230 nan 0.000 0.431 67 Q N -0.964 118.805 119.800 -0.052 0.000 2.135 67 Q HA -0.246 4.104 4.340 0.018 0.000 0.204 67 Q C 1.954 178.016 176.000 0.103 0.000 0.981 67 Q CA 1.689 57.491 55.803 -0.001 0.000 0.856 67 Q CB -0.294 28.433 28.738 -0.017 0.000 0.902 67 Q HN 0.663 nan 8.270 nan 0.000 0.425 68 H N -1.341 117.746 119.070 0.028 0.000 2.518 68 H HA -0.048 4.518 4.556 0.017 0.000 0.289 68 H C 1.813 177.184 175.328 0.072 0.000 1.051 68 H CA 0.301 56.371 56.048 0.037 0.000 1.280 68 H CB 0.120 29.913 29.762 0.052 0.000 1.380 68 H HN 0.335 nan 8.280 nan 0.000 0.566 69 G N -0.816 108.115 108.800 0.218 0.000 3.088 69 G HA2 -0.077 3.894 3.960 0.018 0.000 0.217 69 G HA3 -0.077 3.894 3.960 0.018 0.000 0.217 69 G C 1.481 176.475 174.900 0.157 0.000 1.159 69 G CA 0.039 45.316 45.100 0.295 0.000 0.760 69 G HN 0.184 nan 8.290 nan 0.000 0.550 70 S N 0.550 116.282 115.700 0.054 0.000 2.390 70 S HA -0.269 4.212 4.470 0.018 0.000 0.234 70 S C 2.229 176.762 174.600 -0.111 0.000 1.063 70 S CA 1.710 59.903 58.200 -0.012 0.000 1.108 70 S CB -0.337 62.845 63.200 -0.031 0.000 0.975 70 S HN 0.385 nan 8.310 nan 0.000 0.442 71 L N 0.574 121.619 121.223 -0.298 0.000 2.137 71 L HA -0.131 4.220 4.340 0.018 0.000 0.213 71 L C 1.422 178.021 176.870 -0.451 0.000 1.085 71 L CA 1.852 56.394 54.840 -0.498 0.000 0.760 71 L CB -0.507 41.066 42.059 -0.810 0.000 0.893 71 L HN 0.382 nan 8.230 nan 0.000 0.434 72 F N -1.507 118.453 119.950 0.017 0.000 2.727 72 F HA 0.268 4.801 4.527 0.009 0.000 0.302 72 F C 0.691 176.500 175.800 0.014 0.000 1.097 72 F CA -0.457 57.552 58.000 0.014 0.000 1.330 72 F CB -0.160 38.849 39.000 0.014 0.000 1.084 72 F HN -0.089 nan 8.300 nan 0.000 0.578 73 L N -0.063 121.238 121.223 0.130 0.000 2.271 73 L HA 0.619 4.970 4.340 0.018 0.000 0.265 73 L C 0.445 177.343 176.870 0.046 0.000 1.013 73 L CA -1.161 53.732 54.840 0.088 0.000 0.820 73 L CB 1.298 43.403 42.059 0.078 0.000 1.352 73 L HN -0.193 nan 8.230 nan 0.000 0.443 74 R N 0.182 120.707 120.500 0.042 0.000 2.772 74 R HA 0.292 4.643 4.340 0.018 0.000 0.358 74 R C -1.097 175.221 176.300 0.030 0.000 1.143 74 R CA -0.192 55.926 56.100 0.030 0.000 1.153 74 R CB 0.719 31.038 30.300 0.032 0.000 1.329 74 R HN 0.477 nan 8.270 nan 0.000 0.615 75 T N 2.555 117.125 114.554 0.027 0.000 3.068 75 T HA 0.187 4.548 4.350 0.018 0.000 0.364 75 T C -1.370 173.336 174.700 0.010 0.000 1.161 75 T CA -0.877 61.239 62.100 0.026 0.000 1.155 75 T CB 2.126 71.013 68.868 0.032 0.000 1.060 75 T HN 0.071 nan 8.240 nan 0.000 0.513 76 P HA -0.070 nan 4.420 nan 0.000 0.219 76 P C -0.133 177.141 177.300 -0.043 0.000 1.146 76 P CA 0.864 63.947 63.100 -0.027 0.000 0.808 76 P CB 0.402 32.077 31.700 -0.041 0.000 0.779 77 K N 0.724 121.101 120.400 -0.038 0.000 2.358 77 K HA 0.555 4.886 4.320 0.018 0.000 0.260 77 K C -0.255 176.338 176.600 -0.010 0.000 0.956 77 K CA -0.625 55.637 56.287 -0.042 0.000 0.834 77 K CB 2.276 34.740 32.500 -0.059 0.000 1.102 77 K HN 0.109 nan 8.250 nan 0.000 0.431 78 I N 2.641 123.202 120.570 -0.016 0.000 2.478 78 I HA 0.329 4.510 4.170 0.018 0.000 0.287 78 I C -0.393 175.711 176.117 -0.023 0.000 1.042 78 I CA -1.204 60.088 61.300 -0.013 0.000 1.067 78 I CB 2.108 40.101 38.000 -0.012 0.000 1.233 78 I HN 0.344 nan 8.210 nan 0.000 0.431 79 V N 2.904 122.803 119.914 -0.026 0.000 3.114 79 V HA 0.967 5.098 4.120 0.018 0.000 0.308 79 V C -0.572 175.491 176.094 -0.052 0.000 1.168 79 V CA -0.343 61.935 62.300 -0.036 0.000 1.015 79 V CB 2.098 33.903 31.823 -0.031 0.000 1.050 79 V HN 0.827 nan 8.190 nan 0.000 0.433 80 S N 1.343 117.005 115.700 -0.063 0.000 2.596 80 S HA 1.052 5.533 4.470 0.018 0.000 0.270 80 S C -0.264 174.277 174.600 -0.099 0.000 1.155 80 S CA -0.099 58.050 58.200 -0.085 0.000 0.827 80 S CB 1.450 64.606 63.200 -0.073 0.000 1.130 80 S HN 2.593 nan 8.310 nan 0.000 0.467 84 D N 0.274 120.598 120.400 -0.126 0.000 2.144 84 D HA -0.016 4.635 4.640 0.018 0.000 0.200 84 D C 0.053 176.307 176.300 -0.076 0.000 0.978 84 D CA 1.511 55.479 54.000 -0.055 0.000 0.833 84 D CB 0.046 40.808 40.800 -0.063 0.000 0.961 84 D HN 0.313 nan 8.370 nan 0.000 0.470 85 Y N -1.597 118.593 120.300 -0.184 0.000 4.168 85 Y HA -0.348 4.213 4.550 0.018 0.000 0.342 85 Y C 1.565 177.034 175.900 -0.718 0.000 1.201 85 Y CA 0.817 58.731 58.100 -0.310 0.000 1.722 85 Y CB -1.880 36.469 38.460 -0.186 0.000 0.841 85 Y HN 0.159 nan 8.280 nan 0.000 0.405 86 N N 2.026 120.358 118.700 -0.613 0.000 2.309 86 N HA -0.093 4.658 4.740 0.018 0.000 0.182 86 N C 1.550 176.831 175.510 -0.382 0.000 1.018 86 N CA 1.790 54.405 53.050 -0.725 0.000 0.876 86 N CB -0.931 37.359 38.487 -0.327 0.000 0.972 86 N HN 0.584 nan 8.380 nan 0.000 0.434 87 V N -2.505 117.248 119.914 -0.268 0.000 2.970 87 V HA 0.025 4.156 4.120 0.018 0.000 0.260 87 V C 1.746 177.768 176.094 -0.120 0.000 1.100 87 V CA 1.563 63.765 62.300 -0.163 0.000 1.122 87 V CB -1.157 30.575 31.823 -0.151 0.000 0.721 87 V HN 0.175 nan 8.190 nan 0.000 0.483 88 T N 0.901 115.379 114.554 -0.127 0.000 3.107 88 T HA 0.485 4.846 4.350 0.018 0.000 0.249 88 T C 0.999 175.714 174.700 0.026 0.000 1.096 88 T CA 0.567 62.646 62.100 -0.036 0.000 1.012 88 T CB -0.292 68.576 68.868 -0.001 0.000 0.977 88 T HN 0.798 nan 8.240 nan 0.000 0.527 89 A N 1.932 124.759 122.820 0.011 0.000 2.540 89 A HA 0.268 4.599 4.320 0.018 0.000 0.239 89 A C 0.659 178.274 177.584 0.052 0.000 1.061 89 A CA -0.067 52.025 52.037 0.091 0.000 0.758 89 A CB -0.594 18.467 19.000 0.101 0.000 0.991 89 A HN 0.698 nan 8.150 nan 0.000 0.502 90 N N 0.488 119.230 118.700 0.069 0.000 2.740 90 N HA -0.145 4.606 4.740 0.018 0.000 0.248 90 N C -0.391 175.135 175.510 0.027 0.000 1.062 90 N CA 0.626 53.696 53.050 0.034 0.000 0.704 90 N CB -1.365 37.119 38.487 -0.005 0.000 0.968 90 N HN 0.546 nan 8.380 nan 0.000 0.547 91 S N -0.164 115.566 115.700 0.049 0.000 2.548 91 S HA 0.205 4.686 4.470 0.018 0.000 0.277 91 S C 1.497 176.128 174.600 0.051 0.000 1.315 91 S CA -0.648 57.581 58.200 0.048 0.000 1.050 91 S CB 1.496 64.731 63.200 0.058 0.000 0.918 91 S HN 0.243 nan 8.310 nan 0.000 0.497 92 R N 0.527 121.054 120.500 0.046 0.000 2.093 92 R HA 0.169 4.520 4.340 0.018 0.000 0.224 92 R C 0.134 176.465 176.300 0.052 0.000 1.101 92 R CA 0.644 56.771 56.100 0.044 0.000 0.979 92 R CB -0.091 30.235 30.300 0.044 0.000 0.877 92 R HN 0.469 nan 8.270 nan 0.000 0.441 93 L N -0.144 121.112 121.223 0.055 0.000 2.388 93 L HA 0.495 4.846 4.340 0.018 0.000 0.264 93 L C -1.361 175.546 176.870 0.061 0.000 0.998 93 L CA -0.946 53.931 54.840 0.060 0.000 0.817 93 L CB 2.473 44.562 42.059 0.050 0.000 1.338 93 L HN -0.197 nan 8.230 nan 0.000 0.414 94 V N 4.589 124.544 119.914 0.068 0.000 2.623 94 V HA 0.662 4.793 4.120 0.018 0.000 0.304 94 V C -1.485 174.636 176.094 0.044 0.000 1.054 94 V CA -0.410 61.922 62.300 0.053 0.000 0.882 94 V CB 2.093 33.950 31.823 0.057 0.000 1.002 94 V HN 0.565 nan 8.190 nan 0.000 0.424 95 V N 7.886 127.820 119.914 0.033 0.000 2.334 95 V HA 0.485 4.616 4.120 0.018 0.000 0.267 95 V C 0.074 176.181 176.094 0.022 0.000 1.040 95 V CA -0.159 62.159 62.300 0.030 0.000 0.866 95 V CB 0.845 32.683 31.823 0.025 0.000 1.019 95 V HN 0.777 nan 8.190 nan 0.000 0.468 96 I N 4.906 125.493 120.570 0.028 0.000 2.307 96 I HA 0.317 4.498 4.170 0.018 0.000 0.289 96 I C 1.102 177.271 176.117 0.087 0.000 1.021 96 I CA 0.199 61.514 61.300 0.025 0.000 1.224 96 I CB 1.737 39.700 38.000 -0.062 0.000 1.376 96 I HN 0.739 nan 8.210 nan 0.000 0.470 97 T N 1.947 116.541 114.554 0.067 0.000 3.091 97 T HA 0.449 4.810 4.350 0.018 0.000 0.277 97 T C 0.622 175.365 174.700 0.072 0.000 0.996 97 T CA -0.270 61.869 62.100 0.064 0.000 0.897 97 T CB 0.236 69.116 68.868 0.020 0.000 1.109 97 T HN 0.475 nan 8.240 nan 0.000 0.534 98 A N 0.657 123.537 122.820 0.100 0.000 2.511 98 A HA 0.681 5.012 4.320 0.018 0.000 0.242 98 A C 1.106 178.776 177.584 0.142 0.000 1.069 98 A CA 0.510 52.612 52.037 0.108 0.000 0.763 98 A CB -0.791 18.286 19.000 0.128 0.000 1.001 98 A HN 1.675 nan 8.150 nan 0.000 0.498 99 G N -0.416 108.434 108.800 0.084 0.000 2.353 99 G HA2 0.526 4.497 3.960 0.018 0.000 0.615 99 G HA3 0.526 4.497 3.960 0.018 0.000 0.615 99 G C -0.119 174.795 174.900 0.023 0.000 1.280 99 G CA -0.240 44.898 45.100 0.064 0.000 1.000 99 G HN 2.164 nan 8.290 nan 0.000 0.516 100 A N -0.193 122.634 122.820 0.012 0.000 2.445 100 A HA 0.723 5.054 4.320 0.018 0.000 0.242 100 A C 0.919 178.501 177.584 -0.003 0.000 1.075 100 A CA 1.169 53.205 52.037 -0.001 0.000 0.777 100 A CB 0.100 19.098 19.000 -0.004 0.000 1.013 100 A HN 1.348 nan 8.150 nan 0.000 0.493 101 R N 1.347 121.845 120.500 -0.003 0.000 2.923 101 R HA 0.560 4.911 4.340 0.018 0.000 0.252 101 R C -0.774 175.533 176.300 0.012 0.000 1.130 101 R CA -0.960 55.143 56.100 0.004 0.000 1.043 101 R CB 0.530 30.834 30.300 0.008 0.000 1.205 101 R HN 0.718 nan 8.270 nan 0.000 0.495 102 Q N 0.852 120.663 119.800 0.019 0.000 2.364 102 Q HA 0.041 4.392 4.340 0.018 0.000 0.267 102 Q C -0.367 175.659 176.000 0.043 0.000 0.999 102 Q CA 0.221 56.044 55.803 0.034 0.000 0.886 102 Q CB 0.754 29.515 28.738 0.039 0.000 1.243 102 Q HN 0.372 nan 8.270 nan 0.000 0.415 106 G N 3.477 112.324 108.800 0.079 0.000 2.176 106 G HA2 -0.305 3.666 3.960 0.018 0.000 0.253 106 G HA3 -0.305 3.666 3.960 0.018 0.000 0.253 106 G C 0.110 175.019 174.900 0.015 0.000 0.979 106 G CA 0.485 45.580 45.100 -0.008 0.000 0.641 106 G HN 0.492 nan 8.290 nan 0.000 0.530 107 E N 0.971 121.234 120.200 0.105 0.000 2.259 107 E HA 0.537 4.898 4.350 0.018 0.000 0.281 107 E C 0.641 177.357 176.600 0.193 0.000 1.027 107 E CA 0.063 56.523 56.400 0.100 0.000 0.838 107 E CB 0.701 30.443 29.700 0.069 0.000 1.066 107 E HN 0.199 nan 8.360 nan 0.000 0.401 108 S N 2.951 118.724 115.700 0.122 0.000 2.576 108 S HA 0.095 4.576 4.470 0.018 0.000 0.276 108 S C 0.976 175.623 174.600 0.078 0.000 1.339 108 S CA -0.210 58.076 58.200 0.143 0.000 1.039 108 S CB 0.699 63.942 63.200 0.071 0.000 0.902 108 S HN 0.611 nan 8.310 nan 0.000 0.516 109 R N 2.749 123.275 120.500 0.043 0.000 2.148 109 R HA 0.055 4.406 4.340 0.018 0.000 0.227 109 R C 1.922 178.219 176.300 -0.005 0.000 1.103 109 R CA 1.125 57.223 56.100 -0.003 0.000 0.983 109 R CB -0.386 29.892 30.300 -0.038 0.000 0.874 109 R HN 0.629 nan 8.270 nan 0.000 0.451 110 L N 0.913 122.137 121.223 0.001 0.000 2.191 110 L HA -0.167 4.184 4.340 0.018 0.000 0.212 110 L C 1.322 178.182 176.870 -0.016 0.000 1.103 110 L CA 0.866 55.700 54.840 -0.011 0.000 0.769 110 L CB -0.467 41.590 42.059 -0.004 0.000 0.908 110 L HN 0.199 nan 8.230 nan 0.000 0.438 111 N N 0.243 118.940 118.700 -0.005 0.000 2.381 111 N HA -0.089 4.662 4.740 0.018 0.000 0.182 111 N C 1.675 177.176 175.510 -0.015 0.000 1.025 111 N CA 0.972 54.017 53.050 -0.008 0.000 0.888 111 N CB -0.183 38.305 38.487 0.003 0.000 0.965 111 N HN 0.349 nan 8.380 nan 0.000 0.438 112 L N -0.589 120.621 121.223 -0.021 0.000 2.554 112 L HA 0.113 4.464 4.340 0.018 0.000 0.226 112 L C 2.033 178.870 176.870 -0.055 0.000 1.137 112 L CA -0.028 54.793 54.840 -0.031 0.000 0.863 112 L CB -0.203 41.838 42.059 -0.031 0.000 0.985 112 L HN -0.062 nan 8.230 nan 0.000 0.451 113 V N 0.446 120.323 119.914 -0.061 0.000 2.250 113 V HA -0.399 3.732 4.120 0.018 0.000 0.250 113 V C 2.550 178.595 176.094 -0.082 0.000 1.060 113 V CA 2.219 64.466 62.300 -0.088 0.000 1.030 113 V CB -0.015 31.763 31.823 -0.076 0.000 0.643 113 V HN 0.522 nan 8.190 nan 0.000 0.445 114 Q N -0.653 119.118 119.800 -0.047 0.000 2.084 114 Q HA -0.202 4.149 4.340 0.018 0.000 0.202 114 Q C 2.323 178.308 176.000 -0.024 0.000 0.978 114 Q CA 2.114 57.901 55.803 -0.026 0.000 0.844 114 Q CB -0.275 28.455 28.738 -0.013 0.000 0.898 114 Q HN 0.535 nan 8.270 nan 0.000 0.426 115 R N -0.272 120.212 120.500 -0.026 0.000 2.115 115 R HA 0.008 4.359 4.340 0.018 0.000 0.230 115 R C 1.594 177.885 176.300 -0.015 0.000 1.111 115 R CA 1.414 57.506 56.100 -0.014 0.000 0.976 115 R CB -0.119 30.174 30.300 -0.012 0.000 0.870 115 R HN 0.362 nan 8.270 nan 0.000 0.445 116 N N -0.801 117.863 118.700 -0.060 0.000 2.333 116 N HA -0.069 4.682 4.740 0.018 0.000 0.178 116 N C 1.347 176.770 175.510 -0.144 0.000 1.018 116 N CA 0.636 53.625 53.050 -0.102 0.000 0.882 116 N CB 0.270 38.656 38.487 -0.167 0.000 0.984 116 N HN -0.055 nan 8.380 nan 0.000 0.434 117 V N 1.947 121.766 119.914 -0.159 0.000 2.407 117 V HA -0.207 3.924 4.120 0.018 0.000 0.248 117 V C 1.813 177.919 176.094 0.020 0.000 1.055 117 V CA 1.372 63.591 62.300 -0.136 0.000 1.049 117 V CB -0.493 31.246 31.823 -0.140 0.000 0.662 117 V HN 0.385 nan 8.190 nan 0.000 0.455 118 N N 0.491 119.213 118.700 0.036 0.000 2.223 118 N HA -0.150 4.601 4.740 0.018 0.000 0.185 118 N C 1.841 177.424 175.510 0.121 0.000 1.016 118 N CA 2.042 55.136 53.050 0.073 0.000 0.863 118 N CB -0.257 38.258 38.487 0.046 0.000 0.983 118 N HN 0.748 nan 8.380 nan 0.000 0.429 119 I N -2.480 118.180 120.570 0.150 0.000 2.480 119 I HA -0.002 4.179 4.170 0.018 0.000 0.251 119 I C 1.698 178.005 176.117 0.317 0.000 1.124 119 I CA 0.981 62.416 61.300 0.225 0.000 1.444 119 I CB -0.423 37.701 38.000 0.206 0.000 1.098 119 I HN -0.268 nan 8.210 nan 0.000 0.428 120 F N 2.068 122.025 119.950 0.012 0.000 2.269 120 F HA -0.034 4.503 4.527 0.018 0.000 0.301 120 F C 2.360 178.139 175.800 -0.034 0.000 1.082 120 F CA 1.102 59.082 58.000 -0.032 0.000 1.360 120 F CB -0.744 38.199 39.000 -0.095 0.000 1.041 120 F HN 0.062 nan 8.300 nan 0.000 0.512 121 K N -1.278 119.237 120.400 0.191 0.000 2.209 121 K HA -0.192 4.139 4.320 0.018 0.000 0.204 121 K C 2.037 178.708 176.600 0.118 0.000 1.048 121 K CA 1.268 57.633 56.287 0.131 0.000 0.940 121 K CB -0.399 32.190 32.500 0.148 0.000 0.729 121 K HN 0.256 nan 8.250 nan 0.000 0.451 122 F N 1.558 121.499 119.950 -0.013 0.000 2.274 122 F HA 0.011 4.549 4.527 0.018 0.000 0.288 122 F C 1.950 177.656 175.800 -0.156 0.000 1.069 122 F CA 0.419 58.384 58.000 -0.058 0.000 1.343 122 F CB -0.123 38.866 39.000 -0.018 0.000 1.089 122 F HN -0.124 nan 8.300 nan 0.000 0.517 123 I N -0.846 119.613 120.570 -0.184 0.000 2.202 123 I HA -0.207 3.974 4.170 0.018 0.000 0.242 123 I C 2.019 177.820 176.117 -0.528 0.000 1.091 123 I CA 1.341 62.394 61.300 -0.412 0.000 1.368 123 I CB -0.834 37.049 38.000 -0.195 0.000 1.058 123 I HN 0.014 nan 8.210 nan 0.000 0.410 124 I N 2.008 122.325 120.570 -0.421 0.000 2.118 124 I HA -0.150 4.031 4.170 0.018 0.000 0.241 124 I C 0.107 175.986 176.117 -0.398 0.000 1.070 124 I CA 1.928 62.986 61.300 -0.402 0.000 1.327 124 I CB -3.300 34.500 38.000 -0.333 0.000 1.034 124 I HN 0.286 nan 8.210 nan 0.000 0.405 125 P HA -0.126 nan 4.420 nan 0.000 0.218 125 P C 1.219 178.281 177.300 -0.396 0.000 1.149 125 P CA 1.585 64.479 63.100 -0.343 0.000 0.817 125 P CB -0.279 31.250 31.700 -0.284 0.000 0.785 126 N N -0.801 117.546 118.700 -0.589 0.000 2.331 126 N HA -0.002 4.749 4.740 0.018 0.000 0.180 126 N C 1.780 177.084 175.510 -0.344 0.000 1.019 126 N CA 0.629 53.317 53.050 -0.603 0.000 0.881 126 N CB -0.519 37.248 38.487 -1.200 0.000 0.972 126 N HN 0.149 nan 8.380 nan 0.000 0.435 127 I N -0.605 119.753 120.570 -0.353 0.000 2.206 127 I HA -0.168 4.013 4.170 0.018 0.000 0.239 127 I C 1.824 177.910 176.117 -0.052 0.000 1.078 127 I CA 0.606 61.842 61.300 -0.108 0.000 1.367 127 I CB -0.221 37.698 38.000 -0.135 0.000 1.078 127 I HN -0.068 nan 8.210 nan 0.000 0.413 128 V N 1.256 121.065 119.914 -0.175 0.000 2.439 128 V HA -0.347 3.784 4.120 0.018 0.000 0.253 128 V C 2.526 178.580 176.094 -0.067 0.000 1.074 128 V CA 1.819 64.017 62.300 -0.170 0.000 1.076 128 V CB -0.728 30.861 31.823 -0.390 0.000 0.664 128 V HN 0.394 nan 8.190 nan 0.000 0.461 129 K N -1.069 119.243 120.400 -0.146 0.000 2.103 129 K HA -0.122 4.209 4.320 0.018 0.000 0.204 129 K C 1.898 178.314 176.600 -0.307 0.000 1.052 129 K CA 1.614 57.745 56.287 -0.260 0.000 0.945 129 K CB -0.073 32.167 32.500 -0.433 0.000 0.722 129 K HN 0.575 nan 8.250 nan 0.000 0.443 130 Y N -0.178 120.113 120.300 -0.015 0.000 2.478 130 Y HA 0.174 4.734 4.550 0.018 0.000 0.261 130 Y C 0.538 176.457 175.900 0.031 0.000 1.127 130 Y CA -0.296 57.812 58.100 0.013 0.000 1.288 130 Y CB 0.997 39.476 38.460 0.031 0.000 1.084 130 Y HN -0.173 nan 8.280 nan 0.000 0.530 131 S N -0.971 114.831 115.700 0.170 0.000 2.564 131 S HA 0.125 4.606 4.470 0.018 0.000 0.274 131 S C 0.139 174.839 174.600 0.167 0.000 1.124 131 S CA -1.099 57.187 58.200 0.142 0.000 0.869 131 S CB 1.410 64.698 63.200 0.146 0.000 1.105 131 S HN 0.214 nan 8.310 nan 0.000 0.472 132 N N 0.509 119.213 118.700 0.007 0.000 1.705 132 N HA -0.242 4.508 4.740 0.018 0.000 0.224 132 N C 0.733 176.194 175.510 -0.082 0.000 1.357 132 N CA 1.229 54.219 53.050 -0.100 0.000 0.861 132 N CB -1.017 37.442 38.487 -0.047 0.000 1.357 132 N HN 0.733 nan 8.380 nan 0.000 0.672 133 C N -1.100 118.219 119.300 0.032 0.000 2.745 133 C HA 0.410 4.881 4.460 0.018 0.000 0.387 133 C C 0.664 175.693 174.990 0.065 0.000 1.312 133 C CA -1.254 57.814 59.018 0.083 0.000 2.204 133 C CB 0.679 28.512 27.740 0.155 0.000 2.686 133 C HN 0.141 nan 8.230 nan 0.000 0.705 134 K N 1.295 121.750 120.400 0.090 0.000 2.185 134 K HA 0.644 4.975 4.320 0.018 0.000 0.269 134 K C -0.515 176.186 176.600 0.169 0.000 0.987 134 K CA -0.226 56.126 56.287 0.108 0.000 0.865 134 K CB 0.958 33.500 32.500 0.070 0.000 1.090 134 K HN 0.699 nan 8.250 nan 0.000 0.450 135 L N 3.787 125.143 121.223 0.222 0.000 2.282 135 L HA 0.417 4.768 4.340 0.018 0.000 0.288 135 L C -0.845 176.105 176.870 0.134 0.000 1.033 135 L CA -1.184 53.759 54.840 0.171 0.000 0.807 135 L CB 1.059 43.230 42.059 0.188 0.000 1.209 135 L HN 0.325 nan 8.230 nan 0.000 0.423 136 L N 5.568 126.848 121.223 0.094 0.000 2.301 136 L HA 0.400 4.751 4.340 0.018 0.000 0.278 136 L C -0.498 176.422 176.870 0.084 0.000 1.022 136 L CA -0.261 54.627 54.840 0.081 0.000 0.854 136 L CB 1.492 43.582 42.059 0.052 0.000 1.226 136 L HN 0.198 nan 8.230 nan 0.000 0.429 137 V N 6.488 126.471 119.914 0.114 0.000 2.432 137 V HA 0.228 4.359 4.120 0.018 0.000 0.271 137 V C 0.792 176.952 176.094 0.109 0.000 1.046 137 V CA -0.183 62.213 62.300 0.160 0.000 0.945 137 V CB 1.145 33.103 31.823 0.225 0.000 0.992 137 V HN 0.692 nan 8.190 nan 0.000 0.471 138 V N 2.597 122.578 119.914 0.113 0.000 3.013 138 V HA 0.041 4.172 4.120 0.018 0.000 0.238 138 V C 1.173 177.305 176.094 0.063 0.000 1.161 138 V CA 0.377 62.710 62.300 0.055 0.000 1.170 138 V CB 0.408 32.250 31.823 0.032 0.000 0.917 138 V HN 0.820 nan 8.190 nan 0.000 0.478 139 S N 2.375 118.142 115.700 0.111 0.000 2.599 139 S HA -0.009 4.472 4.470 0.018 0.000 0.303 139 S C 0.147 174.745 174.600 -0.003 0.000 1.267 139 S CA 0.339 58.580 58.200 0.069 0.000 1.055 139 S CB -0.102 63.169 63.200 0.117 0.000 0.790 139 S HN 0.449 nan 8.310 nan 0.000 0.500 140 N N 2.866 121.561 118.700 -0.010 0.000 2.492 140 N HA 0.378 5.129 4.740 0.018 0.000 0.289 140 N C -2.733 172.736 175.510 -0.069 0.000 1.133 140 N CA -1.801 51.245 53.050 -0.007 0.000 0.961 140 N CB 0.933 39.438 38.487 0.029 0.000 1.186 140 N HN 0.267 nan 8.380 nan 0.000 0.493 141 P HA 0.019 nan 4.420 nan 0.000 0.275 141 P C 1.133 178.429 177.300 -0.006 0.000 1.276 141 P CA -0.099 62.994 63.100 -0.011 0.000 0.782 141 P CB 0.846 32.533 31.700 -0.021 0.000 0.851 142 V N 3.821 123.774 119.914 0.064 0.000 2.317 142 V HA -0.282 3.849 4.120 0.018 0.000 0.251 142 V C 1.688 177.820 176.094 0.063 0.000 1.065 142 V CA 2.303 64.637 62.300 0.057 0.000 1.049 142 V CB -0.656 31.206 31.823 0.065 0.000 0.651 142 V HN 0.466 nan 8.190 nan 0.000 0.450 143 D N -0.140 120.320 120.400 0.099 0.000 2.084 143 D HA -0.157 4.494 4.640 0.018 0.000 0.194 143 D C 2.068 178.418 176.300 0.084 0.000 0.990 143 D CA 2.123 56.208 54.000 0.141 0.000 0.826 143 D CB -0.239 40.657 40.800 0.160 0.000 0.971 143 D HN 0.506 nan 8.370 nan 0.000 0.453 144 I N 0.744 121.328 120.570 0.023 0.000 2.315 144 I HA -0.202 3.979 4.170 0.018 0.000 0.248 144 I C 2.410 178.474 176.117 -0.089 0.000 1.117 144 I CA 0.702 61.987 61.300 -0.024 0.000 1.404 144 I CB -0.280 37.686 38.000 -0.057 0.000 1.071 144 I HN -0.045 nan 8.210 nan 0.000 0.419 145 L N 0.232 121.355 121.223 -0.168 0.000 2.291 145 L HA -0.105 4.245 4.340 0.018 0.000 0.214 145 L C 2.511 179.319 176.870 -0.103 0.000 1.120 145 L CA 0.967 55.612 54.840 -0.324 0.000 0.799 145 L CB -0.778 40.879 42.059 -0.671 0.000 0.925 145 L HN 0.264 nan 8.230 nan 0.000 0.446 146 T N -1.278 113.237 114.554 -0.064 0.000 2.770 146 T HA -0.226 4.135 4.350 0.018 0.000 0.263 146 T C 1.692 176.150 174.700 -0.403 0.000 1.039 146 T CA 1.288 63.350 62.100 -0.064 0.000 1.142 146 T CB -0.410 68.508 68.868 0.083 0.000 0.868 146 T HN 0.321 nan 8.240 nan 0.000 0.435 147 Y N 2.408 122.192 120.300 -0.861 0.000 2.097 147 Y HA -0.186 4.375 4.550 0.018 0.000 0.282 147 Y C 2.267 178.038 175.900 -0.215 0.000 1.152 147 Y CA 0.941 58.531 58.100 -0.851 0.000 1.136 147 Y CB -0.833 37.355 38.460 -0.454 0.000 0.975 147 Y HN -0.048 nan 8.280 nan 0.000 0.498 148 V N 1.050 120.790 119.914 -0.290 0.000 2.231 148 V HA -0.400 3.731 4.120 0.018 0.000 0.248 148 V C 2.786 178.731 176.094 -0.248 0.000 1.054 148 V CA 2.243 64.250 62.300 -0.488 0.000 1.015 148 V CB -1.759 29.757 31.823 -0.512 0.000 0.638 148 V HN 0.631 nan 8.190 nan 0.000 0.444 149 A N -0.924 121.887 122.820 -0.015 0.000 1.917 149 A HA -0.315 4.016 4.320 0.018 0.000 0.219 149 A C 1.922 179.495 177.584 -0.018 0.000 1.182 149 A CA 2.357 54.433 52.037 0.065 0.000 0.633 149 A CB -0.958 18.158 19.000 0.194 0.000 0.819 149 A HN 0.772 nan 8.150 nan 0.000 0.448 150 W N 0.750 121.946 121.300 -0.172 0.000 2.329 150 W HA -0.200 4.471 4.660 0.018 0.000 0.324 150 W C 2.072 178.523 176.519 -0.113 0.000 1.222 150 W CA 2.261 59.551 57.345 -0.091 0.000 1.270 150 W CB -0.632 28.796 29.460 -0.053 0.000 1.167 150 W HN 0.195 nan 8.180 nan 0.000 0.467 151 K N 0.106 120.198 120.400 -0.513 0.000 2.034 151 K HA -0.228 4.103 4.320 0.018 0.000 0.214 151 K C 1.895 178.296 176.600 -0.331 0.000 1.051 151 K CA 2.577 58.508 56.287 -0.594 0.000 0.931 151 K CB -0.949 31.335 32.500 -0.360 0.000 0.715 151 K HN 0.126 nan 8.250 nan 0.000 0.446 152 I N 0.767 121.225 120.570 -0.187 0.000 2.179 152 I HA -0.245 3.936 4.170 0.018 0.000 0.242 152 I C 2.260 178.248 176.117 -0.215 0.000 1.088 152 I CA 1.777 63.001 61.300 -0.127 0.000 1.357 152 I CB -1.746 36.199 38.000 -0.091 0.000 1.051 152 I HN 0.243 nan 8.210 nan 0.000 0.409 153 S N 0.863 116.390 115.700 -0.288 0.000 2.359 153 S HA -0.105 4.376 4.470 0.018 0.000 0.224 153 S C 1.967 176.383 174.600 -0.308 0.000 1.035 153 S CA 1.365 59.317 58.200 -0.414 0.000 1.018 153 S CB -1.021 61.815 63.200 -0.608 0.000 0.876 153 S HN 0.660 nan 8.310 nan 0.000 0.448 154 G N 0.412 109.074 108.800 -0.230 0.000 2.176 154 G HA2 -0.245 3.726 3.960 0.018 0.000 0.253 154 G HA3 -0.245 3.726 3.960 0.018 0.000 0.253 154 G C 0.076 175.056 174.900 0.133 0.000 0.979 154 G CA 0.070 45.106 45.100 -0.105 0.000 0.641 154 G HN 0.558 nan 8.290 nan 0.000 0.530 155 F N 2.157 122.108 119.950 0.001 0.000 2.450 155 F HA 0.328 4.866 4.527 0.018 0.000 0.339 155 F C -0.840 175.129 175.800 0.281 0.000 1.146 155 F CA -1.957 56.114 58.000 0.119 0.000 1.267 155 F CB 0.875 39.965 39.000 0.149 0.000 1.178 155 F HN -0.046 nan 8.300 nan 0.000 0.585 156 P HA 0.027 nan 4.420 nan 0.000 0.272 156 P C -0.358 177.179 177.300 0.394 0.000 1.230 156 P CA -0.309 62.998 63.100 0.345 0.000 0.788 156 P CB 0.654 32.443 31.700 0.150 0.000 0.949 157 K N 1.961 122.527 120.400 0.277 0.000 2.147 157 K HA -0.180 4.151 4.320 0.018 0.000 0.205 157 K C 1.376 178.011 176.600 0.058 0.000 1.049 157 K CA 1.553 57.852 56.287 0.020 0.000 0.936 157 K CB -0.786 31.568 32.500 -0.244 0.000 0.722 157 K HN 0.412 nan 8.250 nan 0.000 0.446 158 N N 1.721 120.455 118.700 0.057 0.000 2.205 158 N HA -0.210 4.541 4.740 0.018 0.000 0.186 158 N C 1.290 176.842 175.510 0.070 0.000 1.015 158 N CA 1.160 54.233 53.050 0.039 0.000 0.862 158 N CB -0.215 38.284 38.487 0.020 0.000 0.986 158 N HN 0.278 nan 8.380 nan 0.000 0.429 159 R N 0.225 120.789 120.500 0.106 0.000 2.388 159 R HA 0.300 4.651 4.340 0.018 0.000 0.247 159 R C -0.587 175.866 176.300 0.255 0.000 0.931 159 R CA -0.107 56.061 56.100 0.112 0.000 1.082 159 R CB 0.762 31.031 30.300 -0.053 0.000 1.135 159 R HN 0.013 nan 8.270 nan 0.000 0.525 160 V N 2.040 122.122 119.914 0.279 0.000 2.357 160 V HA 0.366 4.497 4.120 0.018 0.000 0.281 160 V C -0.528 175.727 176.094 0.268 0.000 1.015 160 V CA -0.745 61.744 62.300 0.315 0.000 0.827 160 V CB 1.497 33.569 31.823 0.415 0.000 1.018 160 V HN 0.091 nan 8.190 nan 0.000 0.432 161 I N 3.671 124.365 120.570 0.208 0.000 2.354 161 I HA 0.682 4.863 4.170 0.018 0.000 0.292 161 I C 0.951 177.164 176.117 0.161 0.000 0.989 161 I CA -0.139 61.264 61.300 0.171 0.000 1.188 161 I CB 1.763 39.831 38.000 0.114 0.000 1.342 161 I HN 0.629 nan 8.210 nan 0.000 0.457 162 G N 2.476 111.381 108.800 0.175 0.000 2.367 162 G HA2 0.327 4.298 3.960 0.018 0.000 0.314 162 G HA3 0.327 4.298 3.960 0.018 0.000 0.314 162 G C 0.891 175.835 174.900 0.074 0.000 1.130 162 G CA -0.158 45.023 45.100 0.134 0.000 0.864 162 G HN 0.726 nan 8.290 nan 0.000 0.486 163 S N 1.795 117.510 115.700 0.025 0.000 2.419 163 S HA 0.055 4.536 4.470 0.018 0.000 0.235 163 S C 2.040 176.604 174.600 -0.060 0.000 1.019 163 S CA 1.182 59.363 58.200 -0.032 0.000 0.982 163 S CB -0.861 62.302 63.200 -0.061 0.000 0.789 163 S HN 2.188 nan 8.310 nan 0.000 0.490 164 G N 0.902 109.665 108.800 -0.061 0.000 2.629 164 G HA2 -0.378 3.593 3.960 0.018 0.000 0.335 164 G HA3 -0.378 3.593 3.960 0.018 0.000 0.335 164 G C 0.801 175.662 174.900 -0.065 0.000 1.347 164 G CA 0.510 45.595 45.100 -0.025 0.000 0.979 164 G HN 0.937 nan 8.290 nan 0.000 0.534 165 C N 0.905 120.249 119.300 0.073 0.000 2.536 165 C HA 0.166 4.637 4.460 0.018 0.000 0.285 165 C C 2.399 177.436 174.990 0.078 0.000 1.371 165 C CA 0.483 59.565 59.018 0.107 0.000 1.675 165 C CB -2.064 25.757 27.740 0.134 0.000 1.689 165 C HN 0.733 nan 8.230 nan 0.000 0.589 166 N N 1.680 120.411 118.700 0.050 0.000 2.069 166 N HA -0.153 4.598 4.740 0.018 0.000 0.191 166 N C 1.554 177.078 175.510 0.024 0.000 1.031 166 N CA 1.424 54.503 53.050 0.048 0.000 0.852 166 N CB -0.221 38.283 38.487 0.028 0.000 1.018 166 N HN 0.436 nan 8.380 nan 0.000 0.423 167 L N 0.504 121.731 121.223 0.006 0.000 2.044 167 L HA -0.015 4.336 4.340 0.018 0.000 0.205 167 L C 1.079 177.988 176.870 0.065 0.000 1.075 167 L CA 1.875 56.727 54.840 0.020 0.000 0.747 167 L CB -0.847 41.205 42.059 -0.012 0.000 0.903 167 L HN 0.131 nan 8.230 nan 0.000 0.435 168 D N -0.954 119.505 120.400 0.099 0.000 2.178 168 D HA -0.142 4.509 4.640 0.018 0.000 0.201 168 D C 2.193 178.557 176.300 0.106 0.000 0.980 168 D CA 1.407 55.474 54.000 0.112 0.000 0.842 168 D CB -0.156 40.716 40.800 0.121 0.000 0.948 168 D HN 0.301 nan 8.370 nan 0.000 0.472 169 S N 0.210 115.954 115.700 0.072 0.000 2.368 169 S HA -0.078 4.403 4.470 0.018 0.000 0.224 169 S C 2.143 176.777 174.600 0.057 0.000 1.029 169 S CA 0.845 59.075 58.200 0.050 0.000 0.988 169 S CB -0.333 62.797 63.200 -0.115 0.000 0.838 169 S HN 0.378 nan 8.310 nan 0.000 0.462 170 A N 2.308 125.150 122.820 0.037 0.000 1.908 170 A HA -0.167 4.164 4.320 0.018 0.000 0.218 170 A C 2.168 179.820 177.584 0.113 0.000 1.181 170 A CA 1.453 53.517 52.037 0.045 0.000 0.627 170 A CB -0.483 18.537 19.000 0.033 0.000 0.818 170 A HN 0.453 nan 8.150 nan 0.000 0.445 171 R N -2.022 118.564 120.500 0.143 0.000 2.066 171 R HA -0.083 4.268 4.340 0.018 0.000 0.232 171 R C 2.039 178.510 176.300 0.286 0.000 1.131 171 R CA 1.432 57.654 56.100 0.203 0.000 0.955 171 R CB -0.598 29.796 30.300 0.157 0.000 0.851 171 R HN 0.509 nan 8.270 nan 0.000 0.432 172 F N 2.245 122.233 119.950 0.063 0.000 2.091 172 F HA -0.179 4.358 4.527 0.018 0.000 0.299 172 F C 2.118 177.945 175.800 0.044 0.000 1.103 172 F CA 1.534 59.564 58.000 0.051 0.000 1.228 172 F CB -0.255 38.743 39.000 -0.002 0.000 0.984 172 F HN -0.159 nan 8.300 nan 0.000 0.477 173 R N -1.765 118.754 120.500 0.031 0.000 2.092 173 R HA -0.211 4.140 4.340 0.018 0.000 0.231 173 R C 2.159 178.424 176.300 -0.059 0.000 1.119 173 R CA 1.534 57.560 56.100 -0.124 0.000 0.970 173 R CB -0.920 29.299 30.300 -0.135 0.000 0.864 173 R HN 0.392 nan 8.270 nan 0.000 0.440 174 Y N 1.692 121.959 120.300 -0.056 0.000 2.089 174 Y HA -0.202 4.359 4.550 0.019 0.000 0.282 174 Y C 1.855 177.739 175.900 -0.027 0.000 1.139 174 Y CA 1.483 59.548 58.100 -0.058 0.000 1.123 174 Y CB -0.480 37.963 38.460 -0.028 0.000 0.980 174 Y HN -0.083 nan 8.280 nan 0.000 0.493 175 L N -0.589 120.513 121.223 -0.202 0.000 2.046 175 L HA -0.297 4.054 4.340 0.018 0.000 0.208 175 L C 2.640 179.421 176.870 -0.149 0.000 1.077 175 L CA 1.837 56.561 54.840 -0.193 0.000 0.747 175 L CB -0.610 41.490 42.059 0.069 0.000 0.896 175 L HN 0.306 nan 8.230 nan 0.000 0.432 176 M N -0.532 119.032 119.600 -0.060 0.000 2.117 176 M HA -0.143 4.348 4.480 0.018 0.000 0.262 176 M C 2.387 178.678 176.300 -0.015 0.000 1.065 176 M CA 1.850 57.176 55.300 0.044 0.000 1.114 176 M CB -1.019 31.543 32.600 -0.064 0.000 1.361 176 M HN 0.398 nan 8.290 nan 0.000 0.408 177 G N 0.412 109.133 108.800 -0.132 0.000 2.514 177 G HA2 -0.249 3.722 3.960 0.018 0.000 0.217 177 G HA3 -0.249 3.722 3.960 0.018 0.000 0.217 177 G C 1.376 176.178 174.900 -0.163 0.000 1.198 177 G CA 0.945 45.952 45.100 -0.155 0.000 0.780 177 G HN 0.368 nan 8.290 nan 0.000 0.565 178 E N 0.475 120.503 120.200 -0.287 0.000 2.049 178 E HA -0.157 4.204 4.350 0.018 0.000 0.198 178 E C 2.686 179.205 176.600 -0.135 0.000 1.007 178 E CA 1.040 57.290 56.400 -0.250 0.000 0.809 178 E CB -0.315 29.187 29.700 -0.331 0.000 0.749 178 E HN 0.405 nan 8.360 nan 0.000 0.450 179 R N -0.156 120.269 120.500 -0.125 0.000 2.070 179 R HA -0.096 4.255 4.340 0.018 0.000 0.233 179 R C 2.319 178.626 176.300 0.012 0.000 1.137 179 R CA 0.879 56.924 56.100 -0.092 0.000 0.945 179 R CB -0.267 29.916 30.300 -0.195 0.000 0.845 179 R HN 0.058 nan 8.270 nan 0.000 0.430 180 L N -0.504 120.762 121.223 0.071 0.000 2.478 180 L HA 0.138 4.489 4.340 0.018 0.000 0.223 180 L C 1.115 178.001 176.870 0.026 0.000 1.140 180 L CA 1.574 56.460 54.840 0.077 0.000 0.842 180 L CB -0.391 41.725 42.059 0.095 0.000 0.953 180 L HN 0.555 nan 8.230 nan 0.000 0.452 181 G N -0.277 108.521 108.800 -0.003 0.000 2.160 181 G HA2 -0.186 3.785 3.960 0.018 0.000 0.244 181 G HA3 -0.186 3.785 3.960 0.018 0.000 0.244 181 G C 0.233 175.136 174.900 0.005 0.000 1.022 181 G CA 0.395 45.492 45.100 -0.005 0.000 0.741 181 G HN 0.528 nan 8.290 nan 0.000 0.508 182 V N -3.059 116.856 119.914 0.001 0.000 2.823 182 V HA 0.785 4.916 4.120 0.018 0.000 0.312 182 V C 0.767 176.871 176.094 0.016 0.000 1.072 182 V CA -1.539 60.776 62.300 0.025 0.000 0.937 182 V CB 1.840 33.676 31.823 0.022 0.000 1.013 182 V HN 0.476 nan 8.190 nan 0.000 0.430 183 H N 4.482 123.543 119.070 -0.016 0.000 2.948 183 H HA 0.164 4.731 4.556 0.019 0.000 0.351 183 H C -1.858 173.449 175.328 -0.034 0.000 1.079 183 H CA -0.194 55.850 56.048 -0.007 0.000 1.407 183 H CB 1.987 31.748 29.762 -0.002 0.000 1.373 183 H HN 0.540 nan 8.280 nan 0.000 0.605 184 P HA -0.175 nan 4.420 nan 0.000 0.217 184 P C 1.727 178.991 177.300 -0.060 0.000 1.148 184 P CA 0.578 63.596 63.100 -0.136 0.000 0.828 184 P CB 0.238 31.876 31.700 -0.103 0.000 0.783 185 L N -0.736 120.589 121.223 0.170 0.000 2.131 185 L HA -0.089 4.262 4.340 0.018 0.000 0.210 185 L C 1.815 178.631 176.870 -0.089 0.000 1.092 185 L CA 1.933 56.830 54.840 0.095 0.000 0.759 185 L CB -1.330 40.863 42.059 0.224 0.000 0.903 185 L HN -0.099 nan 8.230 nan 0.000 0.435 186 S N -2.430 113.227 115.700 -0.071 0.000 2.556 186 S HA 0.105 4.586 4.470 0.018 0.000 0.216 186 S C 0.544 174.983 174.600 -0.269 0.000 0.970 186 S CA -0.335 57.801 58.200 -0.107 0.000 0.912 186 S CB -0.206 63.009 63.200 0.023 0.000 0.790 186 S HN 0.300 nan 8.310 nan 0.000 0.504 187 C N 3.526 122.600 119.300 -0.377 0.000 2.281 187 C HA 0.501 4.972 4.460 0.018 0.000 0.325 187 C C 0.131 174.816 174.990 -0.507 0.000 1.282 187 C CA -1.082 57.747 59.018 -0.315 0.000 1.640 187 C CB -0.351 27.263 27.740 -0.209 0.000 2.288 187 C HN 0.484 nan 8.230 nan 0.000 0.507 188 H N 1.309 120.337 119.070 -0.071 0.000 2.457 188 H HA 0.705 5.271 4.556 0.017 0.000 0.335 188 H C 0.256 175.519 175.328 -0.108 0.000 1.115 188 H CA 0.075 56.083 56.048 -0.068 0.000 1.219 188 H CB 2.072 31.863 29.762 0.049 0.000 1.471 188 H HN 0.976 nan 8.280 nan 0.000 0.491 189 G N 1.840 110.565 108.800 -0.126 0.000 2.473 189 G HA2 0.281 4.252 3.960 0.018 0.000 0.298 189 G HA3 0.281 4.252 3.960 0.018 0.000 0.298 189 G C -2.283 172.507 174.900 -0.184 0.000 1.575 189 G CA -0.929 44.144 45.100 -0.047 0.000 0.846 189 G HN 0.389 nan 8.290 nan 0.000 0.585 190 W N 1.042 122.487 121.300 0.241 0.000 2.736 190 W HA 0.716 5.387 4.660 0.019 0.000 0.335 190 W C -0.405 176.135 176.519 0.034 0.000 1.059 190 W CA -1.006 56.430 57.345 0.152 0.000 1.226 190 W CB 1.871 31.367 29.460 0.060 0.000 1.416 190 W HN 0.230 nan 8.180 nan 0.000 0.505 191 I N 4.824 125.495 120.570 0.168 0.000 2.354 191 I HA 0.283 4.464 4.170 0.018 0.000 0.286 191 I C -0.383 175.781 176.117 0.079 0.000 1.007 191 I CA -0.968 60.318 61.300 -0.024 0.000 1.167 191 I CB 0.217 38.163 38.000 -0.089 0.000 1.320 191 I HN 0.220 nan 8.210 nan 0.000 0.458 192 L N 4.303 125.541 121.223 0.024 0.000 2.347 192 L HA 0.950 5.301 4.340 0.018 0.000 0.268 192 L C 0.958 177.835 176.870 0.011 0.000 1.019 192 L CA 0.394 55.256 54.840 0.036 0.000 0.806 192 L CB 1.259 43.310 42.059 -0.014 0.000 1.339 192 L HN 0.848 nan 8.230 nan 0.000 0.463 193 G N 0.067 108.875 108.800 0.013 0.000 2.488 193 G HA2 -0.212 3.759 3.960 0.018 0.000 0.237 193 G HA3 -0.212 3.759 3.960 0.018 0.000 0.237 193 G C -0.181 174.761 174.900 0.070 0.000 1.209 193 G CA 0.047 45.162 45.100 0.025 0.000 0.929 193 G HN 0.752 nan 8.290 nan 0.000 0.578 194 E N 0.612 120.853 120.200 0.068 0.000 2.360 194 E HA 0.270 4.631 4.350 0.018 0.000 0.269 194 E C 0.110 176.770 176.600 0.100 0.000 1.022 194 E CA -0.256 56.196 56.400 0.087 0.000 0.887 194 E CB 0.330 30.066 29.700 0.060 0.000 0.990 194 E HN 0.636 nan 8.360 nan 0.000 0.426 195 H N 3.727 122.820 119.070 0.038 0.000 3.198 195 H HA 0.323 4.891 4.556 0.019 0.000 0.255 195 H C -0.147 175.182 175.328 0.002 0.000 1.729 195 H CA 0.975 57.036 56.048 0.020 0.000 1.495 195 H CB -0.473 29.302 29.762 0.022 0.000 1.807 195 H HN 0.621 nan 8.280 nan 0.000 0.554 196 G N 2.312 110.977 108.800 -0.225 0.000 2.392 196 G HA2 -0.093 3.878 3.960 0.018 0.000 0.260 196 G HA3 -0.093 3.878 3.960 0.018 0.000 0.260 196 G C -0.113 174.740 174.900 -0.080 0.000 1.226 196 G CA -0.139 44.832 45.100 -0.216 0.000 0.913 196 G HN 0.303 nan 8.290 nan 0.000 0.483 197 D N 0.539 120.932 120.400 -0.012 0.000 2.218 197 D HA -0.046 4.605 4.640 0.018 0.000 0.204 197 D C 2.552 178.866 176.300 0.023 0.000 0.976 197 D CA 1.853 55.865 54.000 0.020 0.000 0.853 197 D CB -0.064 40.764 40.800 0.047 0.000 0.939 197 D HN 0.405 nan 8.370 nan 0.000 0.481 198 S N -0.153 115.563 115.700 0.027 0.000 2.605 198 S HA 0.044 4.525 4.470 0.018 0.000 0.217 198 S C 0.865 175.501 174.600 0.060 0.000 0.958 198 S CA -0.365 57.859 58.200 0.040 0.000 0.919 198 S CB -0.395 62.825 63.200 0.034 0.000 0.780 198 S HN 0.146 nan 8.310 nan 0.000 0.507 199 S N 1.271 117.018 115.700 0.079 0.000 2.558 199 S HA 0.267 4.748 4.470 0.018 0.000 0.287 199 S C -0.014 174.615 174.600 0.047 0.000 1.321 199 S CA -0.562 57.689 58.200 0.085 0.000 1.048 199 S CB 0.338 63.606 63.200 0.113 0.000 0.844 199 S HN 0.304 nan 8.310 nan 0.000 0.512 200 V N 4.712 124.582 119.914 -0.072 0.000 2.370 200 V HA 0.463 4.594 4.120 0.018 0.000 0.283 200 V C -2.109 173.739 176.094 -0.410 0.000 1.023 200 V CA -2.027 60.150 62.300 -0.205 0.000 0.857 200 V CB 1.100 32.875 31.823 -0.079 0.000 0.985 200 V HN 0.867 nan 8.190 nan 0.000 0.443 201 P HA 0.175 nan 4.420 nan 0.000 0.282 201 P C -0.419 176.509 177.300 -0.620 0.000 1.274 201 P CA -0.070 62.459 63.100 -0.952 0.000 0.770 201 P CB 1.371 32.235 31.700 -1.394 0.000 0.867 202 V N 5.416 125.144 119.914 -0.311 0.000 2.267 202 V HA 0.073 4.204 4.120 0.018 0.000 0.254 202 V C 0.904 176.984 176.094 -0.022 0.000 1.144 202 V CA -0.106 62.136 62.300 -0.097 0.000 0.992 202 V CB -0.816 31.023 31.823 0.025 0.000 1.199 202 V HN 0.610 nan 8.190 nan 0.000 0.493 203 W N 1.757 123.149 121.300 0.153 0.000 2.467 203 W HA -0.138 4.533 4.660 0.019 0.000 0.275 203 W C 2.605 179.175 176.519 0.085 0.000 1.239 203 W CA 0.931 58.362 57.345 0.144 0.000 1.266 203 W CB -0.450 29.078 29.460 0.113 0.000 1.112 203 W HN 0.666 nan 8.180 nan 0.000 0.576 204 S N -0.197 115.655 115.700 0.254 0.000 2.420 204 S HA -0.121 4.360 4.470 0.018 0.000 0.237 204 S C 1.886 176.563 174.600 0.127 0.000 1.023 204 S CA 1.439 59.730 58.200 0.151 0.000 0.991 204 S CB -0.969 62.287 63.200 0.093 0.000 0.792 204 S HN 0.282 nan 8.310 nan 0.000 0.488 205 G N 0.282 109.169 108.800 0.145 0.000 3.044 205 G HA2 0.382 4.353 3.960 0.018 0.000 0.223 205 G HA3 0.382 4.353 3.960 0.018 0.000 0.223 205 G C 0.123 175.137 174.900 0.190 0.000 1.123 205 G CA -0.196 44.993 45.100 0.149 0.000 0.765 205 G HN 0.402 nan 8.290 nan 0.000 0.546 206 V N 3.071 123.102 119.914 0.195 0.000 2.529 206 V HA 0.212 4.343 4.120 0.018 0.000 0.292 206 V C 0.012 176.160 176.094 0.089 0.000 1.028 206 V CA -0.188 62.195 62.300 0.139 0.000 1.074 206 V CB 0.205 32.111 31.823 0.138 0.000 0.958 206 V HN 0.638 nan 8.190 nan 0.000 0.481 207 N N 3.673 122.432 118.700 0.100 0.000 2.610 207 N HA 0.455 5.206 4.740 0.018 0.000 0.264 207 N C -0.704 174.879 175.510 0.122 0.000 1.348 207 N CA -0.683 52.419 53.050 0.086 0.000 0.819 207 N CB 2.448 40.986 38.487 0.085 0.000 1.521 207 N HN 0.142 nan 8.380 nan 0.000 0.497 208 V N -0.282 119.684 119.914 0.087 0.000 3.497 208 V HA 0.164 4.295 4.120 0.018 0.000 0.272 208 V C 0.999 177.147 176.094 0.090 0.000 1.474 208 V CA 0.242 62.601 62.300 0.098 0.000 1.025 208 V CB 0.552 32.397 31.823 0.036 0.000 0.820 208 V HN 0.696 nan 8.190 nan 0.000 0.437 209 S N -0.119 115.587 115.700 0.010 0.000 2.652 209 S HA 0.292 4.773 4.470 0.018 0.000 0.267 209 S C 1.174 175.766 174.600 -0.013 0.000 1.201 209 S CA 0.170 58.379 58.200 0.014 0.000 0.996 209 S CB 0.977 64.189 63.200 0.020 0.000 1.054 209 S HN 0.457 nan 8.310 nan 0.000 0.561 210 K N 0.352 120.740 120.400 -0.020 0.000 3.294 210 K HA -0.382 3.949 4.320 0.018 0.000 0.269 210 K C 0.980 177.580 176.600 0.000 0.000 1.035 210 K CA 2.366 58.655 56.287 0.002 0.000 0.855 210 K CB -0.950 31.588 32.500 0.062 0.000 1.532 210 K HN 0.574 nan 8.250 nan 0.000 0.441 211 N N -1.120 117.580 118.700 0.001 0.000 2.333 211 N HA 0.005 4.756 4.740 0.018 0.000 0.178 211 N C 1.138 176.647 175.510 -0.001 0.000 1.018 211 N CA 0.855 53.905 53.050 -0.000 0.000 0.882 211 N CB 0.037 38.526 38.487 0.002 0.000 0.984 211 N HN 0.046 nan 8.380 nan 0.000 0.434 212 L N -0.363 120.860 121.223 0.000 0.000 2.209 212 L HA 0.066 4.417 4.340 0.018 0.000 0.207 212 L C 0.016 176.927 176.870 0.067 0.000 1.094 212 L CA 1.457 56.306 54.840 0.015 0.000 0.790 212 L CB -0.269 41.784 42.059 -0.011 0.000 0.932 212 L HN 0.181 nan 8.230 nan 0.000 0.447 213 H N -0.722 118.292 119.070 -0.093 0.000 2.569 213 H HA 0.290 4.857 4.556 0.019 0.000 0.247 213 H C -1.945 173.321 175.328 -0.103 0.000 1.346 213 H CA -1.947 54.040 56.048 -0.102 0.000 1.502 213 H CB 0.966 30.632 29.762 -0.161 0.000 1.512 213 H HN -0.113 nan 8.280 nan 0.000 0.502 214 P HA -0.135 nan 4.420 nan 0.000 0.221 214 P C 0.468 177.680 177.300 -0.147 0.000 1.145 214 P CA 0.981 64.017 63.100 -0.106 0.000 0.795 214 P CB 0.394 32.048 31.700 -0.078 0.000 0.775 215 E N -0.719 119.318 120.200 -0.272 0.000 2.511 215 E HA 0.027 4.388 4.350 0.018 0.000 0.196 215 E C 0.658 177.158 176.600 -0.168 0.000 1.066 215 E CA -0.259 55.998 56.400 -0.238 0.000 0.871 215 E CB -0.661 28.848 29.700 -0.318 0.000 0.863 215 E HN 0.198 nan 8.360 nan 0.000 0.520 216 L N 0.874 122.023 121.223 -0.122 0.000 2.559 216 L HA 0.113 4.464 4.340 0.018 0.000 0.274 216 L C 1.127 177.716 176.870 -0.469 0.000 1.205 216 L CA 1.055 55.771 54.840 -0.207 0.000 0.907 216 L CB -0.140 41.766 42.059 -0.255 0.000 1.153 216 L HN 0.317 nan 8.230 nan 0.000 0.490 217 G N 3.422 111.796 108.800 -0.710 0.000 2.574 217 G HA2 -0.412 3.559 3.960 0.018 0.000 0.301 217 G HA3 -0.412 3.559 3.960 0.018 0.000 0.301 217 G C 0.738 175.458 174.900 -0.300 0.000 1.166 217 G CA 0.314 44.817 45.100 -0.995 0.000 0.971 217 G HN 0.780 nan 8.290 nan 0.000 0.542 218 T N 2.584 117.091 114.554 -0.080 0.000 3.888 218 T HA 0.207 4.568 4.350 0.018 0.000 0.266 218 T C -0.157 174.584 174.700 0.069 0.000 1.185 218 T CA 1.621 63.810 62.100 0.149 0.000 0.993 218 T CB -0.767 68.299 68.868 0.330 0.000 1.014 218 T HN 0.446 nan 8.240 nan 0.000 0.593 219 D N -0.040 120.359 120.400 -0.001 0.000 2.649 219 D HA 0.437 5.088 4.640 0.018 0.000 0.249 219 D C 0.561 176.869 176.300 0.014 0.000 1.112 219 D CA -0.496 53.498 54.000 -0.010 0.000 0.850 219 D CB 1.898 42.667 40.800 -0.051 0.000 1.399 219 D HN 0.096 nan 8.370 nan 0.000 0.503 220 A N 2.156 124.993 122.820 0.028 0.000 2.167 220 A HA -0.011 4.320 4.320 0.018 0.000 0.214 220 A C 0.321 177.929 177.584 0.040 0.000 1.151 220 A CA 0.558 52.625 52.037 0.050 0.000 0.735 220 A CB -0.207 18.821 19.000 0.047 0.000 0.802 220 A HN 0.450 nan 8.150 nan 0.000 0.467 221 D N -0.306 120.093 120.400 -0.002 0.000 2.302 221 D HA 0.393 5.044 4.640 0.018 0.000 0.248 221 D C 0.833 177.087 176.300 -0.076 0.000 1.094 221 D CA -0.336 53.640 54.000 -0.040 0.000 0.897 221 D CB 0.696 41.456 40.800 -0.066 0.000 1.200 221 D HN -0.054 nan 8.370 nan 0.000 0.429 222 K N 0.828 121.143 120.400 -0.142 0.000 2.908 222 K HA -0.312 4.019 4.320 0.018 0.000 0.198 222 K C 0.905 177.273 176.600 -0.388 0.000 0.946 222 K CA 1.830 57.995 56.287 -0.202 0.000 0.809 222 K CB -0.302 32.169 32.500 -0.049 0.000 1.398 222 K HN 0.549 nan 8.250 nan 0.000 0.533 223 E N -0.922 119.103 120.200 -0.292 0.000 2.601 223 E HA 0.035 4.396 4.350 0.018 0.000 0.219 223 E C -0.981 175.443 176.600 -0.294 0.000 0.964 223 E CA -0.159 56.101 56.400 -0.235 0.000 1.050 223 E CB 0.399 30.139 29.700 0.066 0.000 1.068 223 E HN 0.378 nan 8.360 nan 0.000 0.496 224 H N -1.239 117.828 119.070 -0.005 0.000 2.514 224 H HA -0.199 4.368 4.556 0.018 0.000 0.318 224 H C -0.152 175.105 175.328 -0.118 0.000 0.994 224 H CA 0.807 56.836 56.048 -0.031 0.000 1.056 224 H CB -1.901 27.836 29.762 -0.042 0.000 1.621 224 H HN 0.432 nan 8.280 nan 0.000 0.360 225 W N 1.436 122.734 121.300 -0.004 0.000 2.518 225 W HA 0.012 4.682 4.660 0.017 0.000 0.273 225 W C 2.440 179.004 176.519 0.075 0.000 1.247 225 W CA 0.710 58.028 57.345 -0.045 0.000 1.288 225 W CB 0.133 29.411 29.460 -0.304 0.000 1.107 225 W HN 0.315 nan 8.180 nan 0.000 0.586 226 K N 0.551 121.079 120.400 0.213 0.000 2.152 226 K HA -0.182 4.149 4.320 0.018 0.000 0.206 226 K C 2.022 178.833 176.600 0.352 0.000 1.048 226 K CA 1.424 57.910 56.287 0.331 0.000 0.933 226 K CB -0.256 32.375 32.500 0.218 0.000 0.721 226 K HN 0.121 nan 8.250 nan 0.000 0.447 227 A N 0.533 123.493 122.820 0.233 0.000 2.070 227 A HA -0.079 4.252 4.320 0.018 0.000 0.220 227 A C 2.102 179.796 177.584 0.184 0.000 1.159 227 A CA 1.112 53.237 52.037 0.147 0.000 0.656 227 A CB -0.280 18.752 19.000 0.053 0.000 0.800 227 A HN 0.141 nan 8.150 nan 0.000 0.453 228 V N -0.722 119.375 119.914 0.305 0.000 2.358 228 V HA -0.247 3.884 4.120 0.018 0.000 0.246 228 V C 2.445 178.769 176.094 0.382 0.000 1.047 228 V CA 2.327 64.847 62.300 0.366 0.000 1.035 228 V CB -0.973 31.158 31.823 0.512 0.000 0.658 228 V HN 0.834 nan 8.190 nan 0.000 0.452 229 H N 1.180 120.445 119.070 0.325 0.000 2.321 229 H HA -0.192 4.374 4.556 0.018 0.000 0.300 229 H C 2.247 177.620 175.328 0.074 0.000 1.087 229 H CA 2.371 58.472 56.048 0.089 0.000 1.319 229 H CB -0.128 29.697 29.762 0.105 0.000 1.379 229 H HN 0.403 nan 8.280 nan 0.000 0.501 230 K N 0.517 120.910 120.400 -0.013 0.000 2.063 230 K HA -0.159 4.172 4.320 0.018 0.000 0.208 230 K C 2.167 178.727 176.600 -0.066 0.000 1.048 230 K CA 1.911 58.140 56.287 -0.096 0.000 0.928 230 K CB -0.076 32.428 32.500 0.007 0.000 0.713 230 K HN 0.458 nan 8.250 nan 0.000 0.442 231 E N -0.108 120.100 120.200 0.014 0.000 2.118 231 E HA -0.178 4.183 4.350 0.018 0.000 0.195 231 E C 1.938 178.551 176.600 0.021 0.000 0.992 231 E CA 1.485 57.905 56.400 0.034 0.000 0.804 231 E CB 0.010 29.752 29.700 0.071 0.000 0.741 231 E HN 0.134 nan 8.360 nan 0.000 0.458 232 V N 0.647 120.564 119.914 0.005 0.000 2.261 232 V HA -0.257 3.874 4.120 0.018 0.000 0.246 232 V C 2.345 178.393 176.094 -0.077 0.000 1.047 232 V CA 1.485 63.782 62.300 -0.004 0.000 1.015 232 V CB -0.504 31.316 31.823 -0.005 0.000 0.642 232 V HN 0.143 nan 8.190 nan 0.000 0.446 233 V N 0.466 120.262 119.914 -0.196 0.000 2.282 233 V HA -0.301 3.830 4.120 0.018 0.000 0.249 233 V C 2.204 178.292 176.094 -0.011 0.000 1.057 233 V CA 2.405 64.610 62.300 -0.158 0.000 1.032 233 V CB -0.760 30.904 31.823 -0.265 0.000 0.645 233 V HN 0.563 nan 8.190 nan 0.000 0.447 234 D N -0.072 120.361 120.400 0.056 0.000 2.277 234 D HA -0.080 4.571 4.640 0.018 0.000 0.208 234 D C 2.393 178.756 176.300 0.106 0.000 0.962 234 D CA 1.357 55.461 54.000 0.173 0.000 0.865 234 D CB -0.250 40.602 40.800 0.086 0.000 0.939 234 D HN 0.600 nan 8.370 nan 0.000 0.510 235 S N 0.775 116.489 115.700 0.023 0.000 2.374 235 S HA -0.202 4.279 4.470 0.018 0.000 0.227 235 S C 2.176 176.754 174.600 -0.036 0.000 1.037 235 S CA 1.404 59.610 58.200 0.010 0.000 1.024 235 S CB -0.377 62.838 63.200 0.024 0.000 0.861 235 S HN 0.212 nan 8.310 nan 0.000 0.456 236 A N 0.727 123.464 122.820 -0.139 0.000 1.898 236 A HA 0.065 4.396 4.320 0.018 0.000 0.216 236 A C 2.021 179.500 177.584 -0.175 0.000 1.181 236 A CA 1.333 53.244 52.037 -0.210 0.000 0.620 236 A CB -1.160 17.616 19.000 -0.373 0.000 0.819 236 A HN 0.693 nan 8.150 nan 0.000 0.442 237 Y N -0.413 119.869 120.300 -0.032 0.000 2.181 237 Y HA -0.195 4.367 4.550 0.020 0.000 0.288 237 Y C 2.543 178.427 175.900 -0.027 0.000 1.146 237 Y CA 1.569 59.651 58.100 -0.031 0.000 1.164 237 Y CB -0.193 38.245 38.460 -0.037 0.000 0.982 237 Y HN 0.496 nan 8.280 nan 0.000 0.515 238 E N 0.307 120.586 120.200 0.132 0.000 2.028 238 E HA -0.166 4.195 4.350 0.018 0.000 0.191 238 E C 2.120 178.732 176.600 0.020 0.000 0.988 238 E CA 1.580 58.017 56.400 0.062 0.000 0.799 238 E CB -0.155 29.578 29.700 0.055 0.000 0.755 238 E HN 0.208 nan 8.360 nan 0.000 0.447 239 V N 1.342 121.250 119.914 -0.010 0.000 2.490 239 V HA -0.242 3.889 4.120 0.018 0.000 0.250 239 V C 2.355 178.407 176.094 -0.070 0.000 1.061 239 V CA 1.438 63.709 62.300 -0.049 0.000 1.064 239 V CB -0.409 31.376 31.823 -0.064 0.000 0.670 239 V HN 0.358 nan 8.190 nan 0.000 0.461 240 I N 0.473 121.020 120.570 -0.039 0.000 2.226 240 I HA -0.239 3.942 4.170 0.018 0.000 0.245 240 I C 2.607 178.725 176.117 0.000 0.000 1.100 240 I CA 1.713 63.003 61.300 -0.017 0.000 1.374 240 I CB -0.336 37.680 38.000 0.026 0.000 1.057 240 I HN 0.305 nan 8.210 nan 0.000 0.413 241 K N 1.587 121.998 120.400 0.019 0.000 2.148 241 K HA -0.125 4.206 4.320 0.018 0.000 0.204 241 K C 1.664 178.262 176.600 -0.003 0.000 1.050 241 K CA 1.770 58.066 56.287 0.016 0.000 0.942 241 K CB -0.363 32.152 32.500 0.025 0.000 0.724 241 K HN 0.239 nan 8.250 nan 0.000 0.446 242 L N 0.195 121.406 121.223 -0.020 0.000 2.221 242 L HA 0.126 4.477 4.340 0.018 0.000 0.202 242 L C 1.886 178.723 176.870 -0.056 0.000 1.074 242 L CA 1.375 56.198 54.840 -0.029 0.000 0.795 242 L CB -0.137 41.907 42.059 -0.025 0.000 0.960 242 L HN 0.233 nan 8.230 nan 0.000 0.458 243 K N -1.529 118.803 120.400 -0.114 0.000 2.438 243 K HA 0.471 4.802 4.320 0.018 0.000 0.206 243 K C 1.107 177.582 176.600 -0.208 0.000 1.081 243 K CA 0.539 56.717 56.287 -0.182 0.000 1.053 243 K CB 1.018 33.349 32.500 -0.283 0.000 0.908 243 K HN 0.052 nan 8.250 nan 0.000 0.556 244 G N 0.929 109.667 108.800 -0.103 0.000 2.241 244 G HA2 -0.308 3.663 3.960 0.018 0.000 0.244 244 G HA3 -0.308 3.663 3.960 0.018 0.000 0.244 244 G C -0.175 174.810 174.900 0.142 0.000 0.998 244 G CA 0.609 45.735 45.100 0.042 0.000 0.621 244 G HN 0.589 nan 8.290 nan 0.000 0.519 245 Y N -1.844 118.431 120.300 -0.043 0.000 2.732 245 Y HA 0.622 5.182 4.550 0.017 0.000 0.342 245 Y C -0.381 175.464 175.900 -0.091 0.000 1.203 245 Y CA -0.645 57.415 58.100 -0.067 0.000 1.092 245 Y CB 0.307 38.717 38.460 -0.084 0.000 1.345 245 Y HN 0.852 nan 8.280 nan 0.000 0.458 246 T N -1.127 113.436 114.554 0.015 0.000 2.888 246 T HA 0.704 5.065 4.350 0.018 0.000 0.284 246 T C 0.146 174.837 174.700 -0.016 0.000 1.017 246 T CA 0.113 62.163 62.100 -0.083 0.000 1.022 246 T CB 1.700 70.535 68.868 -0.055 0.000 1.013 246 T HN 1.630 nan 8.240 nan 0.000 0.465 247 S N 0.469 116.065 115.700 -0.174 0.000 3.718 247 S HA 0.068 4.549 4.470 0.018 0.000 0.238 247 S C 1.184 175.607 174.600 -0.295 0.000 1.136 247 S CA -0.460 57.566 58.200 -0.289 0.000 0.950 247 S CB -0.840 62.124 63.200 -0.394 0.000 1.096 247 S HN 0.784 nan 8.310 nan 0.000 0.467 248 W N 3.020 124.340 121.300 0.032 0.000 2.335 248 W HA 0.183 4.854 4.660 0.020 0.000 0.311 248 W C 2.999 179.513 176.519 -0.008 0.000 1.213 248 W CA 0.867 58.216 57.345 0.006 0.000 1.274 248 W CB -0.437 29.014 29.460 -0.015 0.000 1.148 248 W HN 0.534 nan 8.180 nan 0.000 0.498 249 A N 0.562 123.494 122.820 0.187 0.000 1.858 249 A HA -0.221 4.110 4.320 0.018 0.000 0.216 249 A C 1.909 179.530 177.584 0.061 0.000 1.190 249 A CA 1.884 53.976 52.037 0.092 0.000 0.617 249 A CB -1.065 17.962 19.000 0.045 0.000 0.827 249 A HN 0.275 nan 8.150 nan 0.000 0.443 250 I N 0.219 120.807 120.570 0.031 0.000 2.286 250 I HA -0.124 4.057 4.170 0.018 0.000 0.248 250 I C 2.260 178.390 176.117 0.022 0.000 1.115 250 I CA 1.759 63.063 61.300 0.006 0.000 1.392 250 I CB -0.614 37.375 38.000 -0.017 0.000 1.065 250 I HN 0.222 nan 8.210 nan 0.000 0.418 251 G N 0.373 109.200 108.800 0.046 0.000 2.432 251 G HA2 -0.194 3.776 3.960 0.018 0.000 0.219 251 G HA3 -0.194 3.776 3.960 0.018 0.000 0.219 251 G C 1.671 176.618 174.900 0.078 0.000 1.135 251 G CA 0.998 46.138 45.100 0.066 0.000 0.767 251 G HN 0.455 nan 8.290 nan 0.000 0.550 252 L N 0.344 121.621 121.223 0.089 0.000 2.044 252 L HA -0.031 4.320 4.340 0.018 0.000 0.205 252 L C 3.112 180.009 176.870 0.046 0.000 1.075 252 L CA 1.274 56.158 54.840 0.073 0.000 0.747 252 L CB -0.432 41.675 42.059 0.080 0.000 0.903 252 L HN 0.370 nan 8.230 nan 0.000 0.435 253 S N -0.461 115.259 115.700 0.034 0.000 2.368 253 S HA -0.142 4.339 4.470 0.018 0.000 0.225 253 S C 1.932 176.527 174.600 -0.008 0.000 1.030 253 S CA 1.231 59.438 58.200 0.012 0.000 0.999 253 S CB -0.086 63.114 63.200 -0.000 0.000 0.844 253 S HN 0.174 nan 8.310 nan 0.000 0.459 254 V N 1.841 121.752 119.914 -0.004 0.000 2.453 254 V HA -0.026 4.105 4.120 0.018 0.000 0.247 254 V C 2.849 178.940 176.094 -0.005 0.000 1.048 254 V CA 1.604 63.896 62.300 -0.013 0.000 1.049 254 V CB -1.151 30.672 31.823 -0.001 0.000 0.672 254 V HN 0.610 nan 8.190 nan 0.000 0.457 255 A N -0.148 122.683 122.820 0.017 0.000 1.969 255 A HA -0.261 4.070 4.320 0.018 0.000 0.218 255 A C 1.991 179.588 177.584 0.021 0.000 1.169 255 A CA 1.964 54.017 52.037 0.026 0.000 0.635 255 A CB -0.590 18.436 19.000 0.042 0.000 0.810 255 A HN 0.595 nan 8.150 nan 0.000 0.445 256 D N -0.023 120.389 120.400 0.020 0.000 2.097 256 D HA -0.133 4.518 4.640 0.018 0.000 0.195 256 D C 1.825 178.109 176.300 -0.027 0.000 0.989 256 D CA 1.324 55.347 54.000 0.038 0.000 0.827 256 D CB -0.192 40.647 40.800 0.065 0.000 0.966 256 D HN 0.420 nan 8.370 nan 0.000 0.456 257 L N 0.005 121.148 121.223 -0.132 0.000 2.046 257 L HA -0.112 4.239 4.340 0.018 0.000 0.208 257 L C 2.629 179.440 176.870 -0.099 0.000 1.077 257 L CA 1.163 55.845 54.840 -0.262 0.000 0.747 257 L CB -0.572 41.349 42.059 -0.229 0.000 0.896 257 L HN 0.072 nan 8.230 nan 0.000 0.432 258 A N -0.196 122.601 122.820 -0.038 0.000 1.908 258 A HA -0.278 4.053 4.320 0.018 0.000 0.218 258 A C 2.243 179.841 177.584 0.024 0.000 1.181 258 A CA 1.978 54.017 52.037 0.003 0.000 0.627 258 A CB -0.548 18.461 19.000 0.015 0.000 0.818 258 A HN 0.477 nan 8.150 nan 0.000 0.445 259 E N -0.082 120.137 120.200 0.032 0.000 2.058 259 E HA -0.162 4.199 4.350 0.018 0.000 0.194 259 E C 2.194 178.837 176.600 0.072 0.000 0.997 259 E CA 1.513 57.945 56.400 0.053 0.000 0.801 259 E CB -0.103 29.637 29.700 0.066 0.000 0.746 259 E HN 0.575 nan 8.360 nan 0.000 0.450 260 S N 0.255 116.016 115.700 0.101 0.000 2.368 260 S HA -0.155 4.326 4.470 0.018 0.000 0.225 260 S C 1.937 176.593 174.600 0.094 0.000 1.030 260 S CA 1.198 59.486 58.200 0.146 0.000 0.999 260 S CB -0.221 63.155 63.200 0.294 0.000 0.844 260 S HN 0.267 nan 8.310 nan 0.000 0.459 261 I N 1.296 121.905 120.570 0.064 0.000 2.110 261 I HA -0.165 4.016 4.170 0.018 0.000 0.236 261 I C 2.406 178.551 176.117 0.047 0.000 1.068 261 I CA 0.961 62.292 61.300 0.051 0.000 1.333 261 I CB -0.354 37.669 38.000 0.039 0.000 1.054 261 I HN 0.235 nan 8.210 nan 0.000 0.402 262 M N 0.558 120.184 119.600 0.044 0.000 2.149 262 M HA -0.195 4.296 4.480 0.018 0.000 0.261 262 M C 1.874 178.198 176.300 0.041 0.000 1.064 262 M CA 1.789 57.115 55.300 0.043 0.000 1.102 262 M CB -1.140 31.486 32.600 0.043 0.000 1.369 262 M HN 0.207 nan 8.290 nan 0.000 0.408 263 K N -0.253 120.173 120.400 0.044 0.000 2.374 263 K HA 0.047 4.378 4.320 0.018 0.000 0.196 263 K C 0.240 176.864 176.600 0.040 0.000 1.023 263 K CA -0.168 56.142 56.287 0.040 0.000 1.103 263 K CB -0.167 32.359 32.500 0.044 0.000 0.848 263 K HN 0.237 nan 8.250 nan 0.000 0.528 264 N N 1.740 120.466 118.700 0.043 0.000 2.699 264 N HA -0.197 4.554 4.740 0.018 0.000 0.256 264 N C 0.259 175.796 175.510 0.045 0.000 0.993 264 N CA 0.173 53.249 53.050 0.042 0.000 0.759 264 N CB -1.238 37.268 38.487 0.030 0.000 0.906 264 N HN 0.255 nan 8.380 nan 0.000 0.541 265 L N 0.264 121.523 121.223 0.060 0.000 2.141 265 L HA -0.004 4.347 4.340 0.018 0.000 0.209 265 L C 1.231 178.133 176.870 0.054 0.000 1.094 265 L CA 1.017 55.893 54.840 0.060 0.000 0.763 265 L CB -0.224 41.883 42.059 0.081 0.000 0.908 265 L HN 0.453 nan 8.230 nan 0.000 0.437 266 R N 0.228 120.765 120.500 0.062 0.000 3.423 266 R HA -0.141 4.210 4.340 0.018 0.000 0.271 266 R C -0.037 176.288 176.300 0.041 0.000 1.093 266 R CA 0.312 56.442 56.100 0.050 0.000 0.730 266 R CB -1.663 28.656 30.300 0.032 0.000 1.190 266 R HN 0.402 nan 8.270 nan 0.000 0.437 267 R N 0.183 120.714 120.500 0.050 0.000 2.528 267 R HA 0.415 4.766 4.340 0.018 0.000 0.271 267 R C 0.266 176.520 176.300 -0.077 0.000 1.056 267 R CA -0.587 55.490 56.100 -0.039 0.000 1.117 267 R CB 1.167 31.396 30.300 -0.117 0.000 1.085 267 R HN -0.101 nan 8.270 nan 0.000 0.530 268 V N 3.797 123.651 119.914 -0.099 0.000 2.383 268 V HA 0.216 4.347 4.120 0.018 0.000 0.275 268 V C -0.105 176.001 176.094 0.021 0.000 1.036 268 V CA -0.274 62.036 62.300 0.017 0.000 0.889 268 V CB 0.888 32.753 31.823 0.071 0.000 0.985 268 V HN 0.621 nan 8.190 nan 0.000 0.459 269 H N 5.606 124.847 119.070 0.286 0.000 2.637 269 H HA 0.377 4.942 4.556 0.015 0.000 0.363 269 H C -2.602 172.948 175.328 0.370 0.000 1.131 269 H CA -2.218 54.011 56.048 0.302 0.000 1.183 269 H CB 2.608 32.466 29.762 0.160 0.000 1.637 269 H HN 0.342 nan 8.280 nan 0.000 0.531 270 P HA 0.119 nan 4.420 nan 0.000 0.268 270 P C -0.025 177.430 177.300 0.259 0.000 1.485 270 P CA 0.194 63.568 63.100 0.457 0.000 1.102 270 P CB -0.329 31.668 31.700 0.494 0.000 1.501 271 I N -0.848 119.842 120.570 0.200 0.000 3.067 271 I HA 0.585 4.766 4.170 0.018 0.000 0.312 271 I C -0.438 175.750 176.117 0.119 0.000 1.073 271 I CA -1.415 59.967 61.300 0.137 0.000 1.016 271 I CB 2.194 40.265 38.000 0.118 0.000 1.227 271 I HN -0.094 nan 8.210 nan 0.000 0.456 272 S N 1.547 117.324 115.700 0.129 0.000 2.465 272 S HA 0.514 4.995 4.470 0.018 0.000 0.279 272 S C -0.109 174.592 174.600 0.170 0.000 1.201 272 S CA -0.425 57.877 58.200 0.169 0.000 1.053 272 S CB 0.970 64.319 63.200 0.247 0.000 0.953 272 S HN 0.773 nan 8.310 nan 0.000 0.488 273 T N 2.167 116.724 114.554 0.004 0.000 2.841 273 T HA 0.406 4.767 4.350 0.018 0.000 0.296 273 T C -0.716 173.492 174.700 -0.819 0.000 1.166 273 T CA -0.776 61.146 62.100 -0.297 0.000 1.007 273 T CB 0.965 69.730 68.868 -0.171 0.000 1.253 273 T HN 0.556 nan 8.240 nan 0.000 0.511 274 M N 3.474 122.270 119.600 -1.340 0.000 2.522 274 M HA 0.181 4.672 4.480 0.018 0.000 0.333 274 M C 0.470 176.463 176.300 -0.512 0.000 1.632 274 M CA 0.128 54.678 55.300 -1.249 0.000 1.293 274 M CB -0.534 31.316 32.600 -1.250 0.000 1.857 274 M HN 0.549 nan 8.290 nan 0.000 0.456 275 I N 1.566 121.964 120.570 -0.288 0.000 3.864 275 I HA 0.235 4.416 4.170 0.018 0.000 0.326 275 I C 0.549 176.622 176.117 -0.072 0.000 1.444 275 I CA -0.270 60.960 61.300 -0.117 0.000 1.195 275 I CB -0.456 37.553 38.000 0.014 0.000 1.124 275 I HN 0.416 nan 8.210 nan 0.000 0.407 276 K N 2.260 122.599 120.400 -0.102 0.000 2.436 276 K HA 0.318 4.649 4.320 0.018 0.000 0.282 276 K C 1.232 177.792 176.600 -0.066 0.000 1.044 276 K CA 1.116 57.363 56.287 -0.066 0.000 1.028 276 K CB 0.114 32.586 32.500 -0.046 0.000 0.919 276 K HN 0.631 nan 8.250 nan 0.000 0.474 277 G N 3.395 112.161 108.800 -0.057 0.000 2.313 277 G HA2 -0.232 3.739 3.960 0.018 0.000 0.215 277 G HA3 -0.232 3.739 3.960 0.018 0.000 0.215 277 G C -0.124 174.721 174.900 -0.092 0.000 1.023 277 G CA -0.128 44.931 45.100 -0.067 0.000 0.626 277 G HN 0.518 nan 8.290 nan 0.000 0.503 278 L N -0.251 120.915 121.223 -0.095 0.000 2.357 278 L HA 0.668 5.019 4.340 0.018 0.000 0.273 278 L C 1.048 177.898 176.870 -0.033 0.000 1.080 278 L CA -1.079 53.641 54.840 -0.200 0.000 0.803 278 L CB 0.267 42.159 42.059 -0.278 0.000 1.174 278 L HN 0.305 nan 8.230 nan 0.000 0.443 279 Y N 1.113 121.382 120.300 -0.051 0.000 3.225 279 Y HA -0.215 4.345 4.550 0.018 0.000 0.211 279 Y C 1.501 177.377 175.900 -0.039 0.000 1.223 279 Y CA 0.772 58.846 58.100 -0.043 0.000 1.284 279 Y CB -2.306 36.130 38.460 -0.040 0.000 1.367 279 Y HN 0.983 nan 8.280 nan 0.000 0.566 280 G N -0.870 107.954 108.800 0.040 0.000 2.166 280 G HA2 -0.325 3.646 3.960 0.018 0.000 0.260 280 G HA3 -0.325 3.646 3.960 0.018 0.000 0.260 280 G C 0.053 174.954 174.900 0.000 0.000 0.986 280 G CA 0.058 45.164 45.100 0.011 0.000 0.683 280 G HN 0.441 nan 8.290 nan 0.000 0.527 281 I N 1.001 121.577 120.570 0.010 0.000 2.406 281 I HA 0.182 4.363 4.170 0.018 0.000 0.293 281 I C 1.416 177.498 176.117 -0.058 0.000 1.101 281 I CA 0.258 61.547 61.300 -0.019 0.000 1.334 281 I CB 0.696 38.702 38.000 0.011 0.000 1.421 281 I HN 0.384 nan 8.210 nan 0.000 0.513 282 K N 3.633 123.974 120.400 -0.098 0.000 2.379 282 K HA 0.199 4.530 4.320 0.018 0.000 0.194 282 K C 0.256 176.740 176.600 -0.194 0.000 1.031 282 K CA 0.136 56.349 56.287 -0.122 0.000 1.037 282 K CB 0.271 32.701 32.500 -0.118 0.000 0.824 282 K HN 0.357 nan 8.250 nan 0.000 0.516 283 E N 1.254 121.287 120.200 -0.278 0.000 2.214 283 E HA 0.191 4.552 4.350 0.018 0.000 0.274 283 E C -0.937 175.558 176.600 -0.175 0.000 0.977 283 E CA -0.647 55.494 56.400 -0.433 0.000 0.827 283 E CB 0.997 30.117 29.700 -0.967 0.000 1.130 283 E HN 0.115 nan 8.360 nan 0.000 0.394 284 N N 0.873 119.567 118.700 -0.009 0.000 3.117 284 N HA 0.061 4.812 4.740 0.018 0.000 0.323 284 N C -0.779 174.929 175.510 0.331 0.000 1.245 284 N CA -0.065 53.126 53.050 0.236 0.000 1.191 284 N CB -0.409 38.395 38.487 0.528 0.000 1.451 284 N HN 0.173 nan 8.380 nan 0.000 0.555 285 V N -2.594 117.446 119.914 0.210 0.000 2.612 285 V HA 0.587 4.718 4.120 0.018 0.000 0.301 285 V C -0.123 176.160 176.094 0.316 0.000 1.046 285 V CA -1.146 61.333 62.300 0.299 0.000 0.946 285 V CB 0.969 32.922 31.823 0.218 0.000 1.003 285 V HN 0.067 nan 8.190 nan 0.000 0.459 286 F N 4.756 124.762 119.950 0.093 0.000 2.420 286 F HA 0.838 5.375 4.527 0.017 0.000 0.342 286 F C -0.121 175.722 175.800 0.071 0.000 1.113 286 F CA -0.732 57.318 58.000 0.082 0.000 1.059 286 F CB 1.871 40.945 39.000 0.122 0.000 1.128 286 F HN 0.699 nan 8.300 nan 0.000 0.475 287 L N -0.416 120.908 121.223 0.169 0.000 2.940 287 L HA 0.577 4.928 4.340 0.018 0.000 0.270 287 L C -1.096 175.825 176.870 0.085 0.000 1.030 287 L CA -1.132 53.783 54.840 0.125 0.000 0.928 287 L CB 1.155 43.268 42.059 0.090 0.000 1.506 287 L HN 0.231 nan 8.230 nan 0.000 0.405 288 S N 0.068 115.821 115.700 0.087 0.000 2.499 288 S HA 0.884 5.364 4.470 0.018 0.000 0.279 288 S C -0.464 174.171 174.600 0.057 0.000 1.219 288 S CA -0.490 57.765 58.200 0.092 0.000 1.062 288 S CB 1.380 64.655 63.200 0.125 0.000 0.978 288 S HN 0.613 nan 8.310 nan 0.000 0.489 289 V N 4.361 124.315 119.914 0.068 0.000 3.087 289 V HA 0.452 4.583 4.120 0.018 0.000 0.306 289 V C -2.612 173.522 176.094 0.066 0.000 1.187 289 V CA -2.331 59.990 62.300 0.036 0.000 0.999 289 V CB 2.670 34.513 31.823 0.034 0.000 1.049 289 V HN 0.592 nan 8.190 nan 0.000 0.431 290 P HA 0.251 nan 4.420 nan 0.000 0.266 290 P C -1.001 176.293 177.300 -0.011 0.000 1.215 290 P CA 0.019 63.069 63.100 -0.083 0.000 0.763 290 P CB 0.125 31.461 31.700 -0.607 0.000 0.806 291 C N 4.364 123.711 119.300 0.078 0.000 2.493 291 C HA 0.642 5.113 4.460 0.018 0.000 0.326 291 C C 0.426 175.471 174.990 0.092 0.000 1.200 291 C CA -0.535 58.526 59.018 0.072 0.000 1.739 291 C CB 0.861 28.654 27.740 0.090 0.000 2.300 291 C HN 0.600 nan 8.230 nan 0.000 0.500 292 I N 2.486 123.092 120.570 0.059 0.000 2.312 292 I HA 0.511 4.692 4.170 0.018 0.000 0.290 292 I C -0.865 175.306 176.117 0.089 0.000 1.008 292 I CA 0.185 61.523 61.300 0.064 0.000 1.226 292 I CB 0.185 38.200 38.000 0.026 0.000 1.371 292 I HN 0.541 nan 8.210 nan 0.000 0.468 293 L N 7.969 129.278 121.223 0.143 0.000 2.276 293 L HA 0.772 5.123 4.340 0.018 0.000 0.286 293 L C 0.450 177.389 176.870 0.115 0.000 1.061 293 L CA -0.074 54.857 54.840 0.152 0.000 0.807 293 L CB 0.914 43.142 42.059 0.282 0.000 1.177 293 L HN 0.976 nan 8.230 nan 0.000 0.429 294 G N 2.033 110.880 108.800 0.078 0.000 2.870 294 G HA2 0.167 4.138 3.960 0.018 0.000 0.299 294 G HA3 0.167 4.138 3.960 0.018 0.000 0.299 294 G C 0.139 175.066 174.900 0.046 0.000 1.324 294 G CA -0.142 44.994 45.100 0.060 0.000 0.808 294 G HN 0.621 nan 8.290 nan 0.000 0.535 295 Q N -0.686 119.135 119.800 0.035 0.000 2.368 295 Q HA -0.046 4.305 4.340 0.018 0.000 0.210 295 Q C 0.573 176.584 176.000 0.018 0.000 0.982 295 Q CA 1.415 57.235 55.803 0.028 0.000 0.884 295 Q CB -0.048 28.704 28.738 0.023 0.000 0.933 295 Q HN 0.317 nan 8.270 nan 0.000 0.460 296 N N 0.381 119.090 118.700 0.016 0.000 2.235 296 N HA 0.183 4.934 4.740 0.018 0.000 0.209 296 N C 0.399 175.915 175.510 0.011 0.000 1.122 296 N CA 0.883 53.935 53.050 0.003 0.000 0.845 296 N CB 1.280 39.765 38.487 -0.003 0.000 1.004 296 N HN 0.483 nan 8.380 nan 0.000 0.499 297 G N 1.212 110.030 108.800 0.029 0.000 2.496 297 G HA2 -0.265 3.706 3.960 0.018 0.000 0.243 297 G HA3 -0.265 3.706 3.960 0.018 0.000 0.243 297 G C -0.347 174.581 174.900 0.047 0.000 1.176 297 G CA -0.538 44.588 45.100 0.043 0.000 0.940 297 G HN 0.162 nan 8.290 nan 0.000 0.573 298 I N 2.823 123.419 120.570 0.044 0.000 2.347 298 I HA 0.350 4.531 4.170 0.018 0.000 0.294 298 I C 1.315 177.442 176.117 0.018 0.000 1.090 298 I CA 0.388 61.709 61.300 0.036 0.000 1.314 298 I CB 0.370 38.384 38.000 0.023 0.000 1.423 298 I HN 0.735 nan 8.210 nan 0.000 0.503 302 V N 1.034 120.928 119.914 -0.033 0.000 2.495 302 V HA 0.503 4.634 4.120 0.018 0.000 0.298 302 V C -0.306 175.758 176.094 -0.049 0.000 1.031 302 V CA -0.785 61.495 62.300 -0.033 0.000 0.871 302 V CB 1.891 33.690 31.823 -0.040 0.000 0.988 302 V HN 0.453 nan 8.190 nan 0.000 0.432 303 V N 5.112 124.990 119.914 -0.060 0.000 2.461 303 V HA 0.228 4.359 4.120 0.018 0.000 0.275 303 V C 0.541 176.595 176.094 -0.065 0.000 1.047 303 V CA -0.627 61.620 62.300 -0.088 0.000 0.955 303 V CB 1.231 32.966 31.823 -0.148 0.000 0.988 303 V HN 0.790 nan 8.190 nan 0.000 0.471 304 K N 4.485 124.835 120.400 -0.083 0.000 2.110 304 K HA 0.237 4.568 4.320 0.018 0.000 0.260 304 K C -0.130 176.454 176.600 -0.026 0.000 1.126 304 K CA -0.164 56.063 56.287 -0.100 0.000 1.005 304 K CB 0.539 32.942 32.500 -0.162 0.000 1.336 304 K HN 0.664 nan 8.250 nan 0.000 0.369 305 V N 0.445 120.404 119.914 0.076 0.000 2.775 305 V HA 0.217 4.348 4.120 0.018 0.000 0.299 305 V C 0.353 176.504 176.094 0.094 0.000 1.062 305 V CA -0.536 61.768 62.300 0.007 0.000 1.063 305 V CB 1.234 32.990 31.823 -0.112 0.000 0.994 305 V HN 0.664 nan 8.190 nan 0.000 0.483 306 T N 4.660 119.230 114.554 0.027 0.000 2.811 306 T HA 0.562 4.923 4.350 0.018 0.000 0.309 306 T C -0.272 174.449 174.700 0.034 0.000 1.005 306 T CA -0.537 61.584 62.100 0.035 0.000 0.955 306 T CB -0.013 68.857 68.868 0.003 0.000 0.970 306 T HN 0.667 nan 8.240 nan 0.000 0.496 307 L N 3.135 124.392 121.223 0.057 0.000 2.305 307 L HA 0.338 4.689 4.340 0.018 0.000 0.281 307 L C 1.234 178.115 176.870 0.018 0.000 1.085 307 L CA -0.764 54.091 54.840 0.026 0.000 0.813 307 L CB 1.240 43.311 42.059 0.020 0.000 1.157 307 L HN 0.638 nan 8.230 nan 0.000 0.436 308 T N 3.628 118.187 114.554 0.008 0.000 2.856 308 T HA 0.090 4.450 4.350 0.018 0.000 0.306 308 T C -1.464 173.223 174.700 -0.022 0.000 1.062 308 T CA -1.040 61.061 62.100 0.002 0.000 1.083 308 T CB 1.293 70.171 68.868 0.018 0.000 0.984 308 T HN 0.432 nan 8.240 nan 0.000 0.542 309 P HA -0.081 nan 4.420 nan 0.000 0.216 309 P C 1.005 178.255 177.300 -0.083 0.000 1.153 309 P CA 1.106 64.186 63.100 -0.034 0.000 0.858 309 P CB 0.166 31.855 31.700 -0.019 0.000 0.789 310 E N -0.229 119.900 120.200 -0.117 0.000 2.150 310 E HA -0.163 4.198 4.350 0.018 0.000 0.193 310 E C 1.799 178.132 176.600 -0.444 0.000 0.985 310 E CA 1.077 57.317 56.400 -0.266 0.000 0.814 310 E CB -0.663 28.914 29.700 -0.205 0.000 0.752 310 E HN 0.472 nan 8.360 nan 0.000 0.466 311 E N 0.351 120.417 120.200 -0.223 0.000 2.230 311 E HA -0.101 4.260 4.350 0.018 0.000 0.192 311 E C 1.872 178.398 176.600 -0.124 0.000 0.987 311 E CA 0.557 56.860 56.400 -0.161 0.000 0.841 311 E CB 0.074 29.736 29.700 -0.063 0.000 0.783 311 E HN 0.289 nan 8.360 nan 0.000 0.481 312 E N 1.126 121.268 120.200 -0.096 0.000 2.107 312 E HA -0.142 4.219 4.350 0.018 0.000 0.191 312 E C 2.060 178.639 176.600 -0.035 0.000 0.982 312 E CA 0.795 57.165 56.400 -0.051 0.000 0.809 312 E CB -0.001 29.702 29.700 0.006 0.000 0.756 312 E HN 0.204 nan 8.360 nan 0.000 0.459 313 A N 0.905 123.687 122.820 -0.064 0.000 1.873 313 A HA -0.244 4.087 4.320 0.018 0.000 0.218 313 A C 1.804 179.439 177.584 0.086 0.000 1.193 313 A CA 1.972 54.002 52.037 -0.013 0.000 0.629 313 A CB -1.183 17.777 19.000 -0.066 0.000 0.826 313 A HN 0.480 nan 8.150 nan 0.000 0.447 314 H N -1.717 117.356 119.070 0.004 0.000 2.457 314 H HA -0.045 4.522 4.556 0.018 0.000 0.294 314 H C 1.966 177.282 175.328 -0.020 0.000 1.064 314 H CA 0.862 56.910 56.048 0.000 0.000 1.330 314 H CB 0.014 29.775 29.762 -0.001 0.000 1.395 314 H HN 0.423 nan 8.280 nan 0.000 0.541 315 L N 1.377 122.635 121.223 0.058 0.000 2.109 315 L HA -0.081 4.270 4.340 0.018 0.000 0.207 315 L C 1.939 178.814 176.870 0.007 0.000 1.086 315 L CA 1.535 56.364 54.840 -0.017 0.000 0.760 315 L CB -0.240 41.735 42.059 -0.141 0.000 0.910 315 L HN -0.020 nan 8.230 nan 0.000 0.437 316 K N -0.212 120.204 120.400 0.025 0.000 2.026 316 K HA -0.199 4.131 4.320 0.018 0.000 0.208 316 K C 2.134 178.767 176.600 0.056 0.000 1.048 316 K CA 1.331 57.641 56.287 0.038 0.000 0.929 316 K CB -0.288 32.236 32.500 0.040 0.000 0.713 316 K HN 0.170 nan 8.250 nan 0.000 0.439 317 K N 1.321 121.764 120.400 0.072 0.000 2.147 317 K HA -0.106 4.225 4.320 0.018 0.000 0.205 317 K C 2.042 178.681 176.600 0.066 0.000 1.049 317 K CA 1.481 57.812 56.287 0.074 0.000 0.936 317 K CB -0.198 32.353 32.500 0.085 0.000 0.722 317 K HN 0.011 nan 8.250 nan 0.000 0.446 318 S N -0.128 115.609 115.700 0.061 0.000 2.371 318 S HA 0.008 4.489 4.470 0.018 0.000 0.224 318 S C 1.957 176.598 174.600 0.069 0.000 1.029 318 S CA 1.084 59.317 58.200 0.055 0.000 0.978 318 S CB -0.181 63.044 63.200 0.043 0.000 0.833 318 S HN 0.423 nan 8.310 nan 0.000 0.466 319 A N 0.721 123.581 122.820 0.067 0.000 2.067 319 A HA 0.041 4.372 4.320 0.018 0.000 0.217 319 A C 1.782 179.445 177.584 0.132 0.000 1.156 319 A CA 1.431 53.523 52.037 0.091 0.000 0.683 319 A CB -0.597 18.441 19.000 0.063 0.000 0.808 319 A HN 0.509 nan 8.150 nan 0.000 0.455 320 D N -0.482 119.985 120.400 0.112 0.000 2.149 320 D HA -0.065 4.586 4.640 0.018 0.000 0.201 320 D C 1.964 178.352 176.300 0.145 0.000 0.972 320 D CA 1.726 55.810 54.000 0.140 0.000 0.835 320 D CB -0.335 40.527 40.800 0.102 0.000 0.966 320 D HN 0.368 nan 8.370 nan 0.000 0.476 321 T N 0.469 115.084 114.554 0.102 0.000 2.777 321 T HA -0.048 4.313 4.350 0.018 0.000 0.266 321 T C 2.134 176.880 174.700 0.076 0.000 1.040 321 T CA 0.611 62.755 62.100 0.074 0.000 1.141 321 T CB -0.149 68.750 68.868 0.052 0.000 0.868 321 T HN 0.113 nan 8.240 nan 0.000 0.444 322 L N -1.314 119.970 121.223 0.102 0.000 2.131 322 L HA 0.072 4.423 4.340 0.018 0.000 0.206 322 L C 2.350 179.283 176.870 0.106 0.000 1.087 322 L CA 0.807 55.701 54.840 0.091 0.000 0.767 322 L CB -0.269 41.854 42.059 0.106 0.000 0.917 322 L HN 0.324 nan 8.230 nan 0.000 0.441 323 W N 0.853 122.146 121.300 -0.012 0.000 2.388 323 W HA -0.051 4.619 4.660 0.018 0.000 0.294 323 W C 2.341 178.852 176.519 -0.014 0.000 1.212 323 W CA 1.443 58.774 57.345 -0.023 0.000 1.271 323 W CB -0.479 28.976 29.460 -0.008 0.000 1.126 323 W HN 0.090 nan 8.180 nan 0.000 0.535 324 G N 0.550 109.353 108.800 0.005 0.000 2.505 324 G HA2 -0.309 3.662 3.960 0.018 0.000 0.220 324 G HA3 -0.309 3.662 3.960 0.018 0.000 0.220 324 G C 1.204 176.006 174.900 -0.163 0.000 1.145 324 G CA 1.636 46.689 45.100 -0.079 0.000 0.761 324 G HN 0.169 nan 8.290 nan 0.000 0.571 325 I N 0.182 120.676 120.570 -0.126 0.000 2.584 325 I HA 0.033 4.214 4.170 0.018 0.000 0.255 325 I C 2.561 178.564 176.117 -0.192 0.000 1.145 325 I CA 0.453 61.679 61.300 -0.124 0.000 1.462 325 I CB -0.779 37.180 38.000 -0.068 0.000 1.102 325 I HN 0.210 nan 8.210 nan 0.000 0.433 326 Q N 1.513 121.142 119.800 -0.284 0.000 2.170 326 Q HA -0.155 4.196 4.340 0.018 0.000 0.203 326 Q C 0.427 176.167 176.000 -0.432 0.000 0.976 326 Q CA 1.066 56.648 55.803 -0.368 0.000 0.858 326 Q CB 0.046 28.539 28.738 -0.407 0.000 0.907 326 Q HN 0.480 nan 8.270 nan 0.000 0.433 327 K N 1.458 121.481 120.400 -0.627 0.000 2.110 327 K HA -0.017 4.314 4.320 0.018 0.000 0.260 327 K C 0.243 176.713 176.600 -0.216 0.000 1.126 327 K CA 0.325 56.336 56.287 -0.460 0.000 1.005 327 K CB 0.313 32.460 32.500 -0.588 0.000 1.336 327 K HN 0.129 nan 8.250 nan 0.000 0.369 328 E N 2.931 123.072 120.200 -0.098 0.000 2.461 328 E HA -0.057 4.304 4.350 0.018 0.000 0.185 328 E C 0.309 176.949 176.600 0.067 0.000 0.942 328 E CA -0.173 56.217 56.400 -0.018 0.000 1.434 328 E CB -0.305 29.396 29.700 0.002 0.000 1.899 328 E HN 0.499 nan 8.360 nan 0.000 0.862 329 L N 3.472 124.769 121.223 0.123 0.000 7.166 329 L HA -0.206 4.145 4.340 0.018 0.000 0.502 329 L C 1.170 178.037 176.870 -0.005 0.000 1.618 329 L CA 1.539 56.449 54.840 0.116 0.000 0.486 329 L CB -0.653 41.352 42.059 -0.090 0.000 1.420 329 L HN 0.333 nan 8.230 nan 0.000 0.428 330 Q N 0.572 120.539 119.800 0.279 0.000 2.414 330 Q HA 0.224 4.575 4.340 0.018 0.000 0.286 330 Q C -0.178 176.007 176.000 0.308 0.000 0.941 330 Q CA -0.321 55.600 55.803 0.197 0.000 0.951 330 Q CB -0.031 28.797 28.738 0.149 0.000 1.188 330 Q HN 0.457 nan 8.270 nan 0.000 0.418 331 F N 0.000 119.957 119.950 0.011 0.000 2.286 331 F HA 0.000 4.538 4.527 0.019 0.000 0.279 331 F CA 0.000 58.003 58.000 0.004 0.000 1.383 331 F CB 0.000 39.004 39.000 0.006 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574