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 1ydr_1_E DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVA GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWXLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KDGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVXINEKCG KEFSEF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.173 176.094 0.131 0.000 1.182 15 V CA 0.000 62.369 62.300 0.114 0.000 1.235 15 V CB 0.000 31.842 31.823 0.032 0.000 1.184 16 K N 1.078 121.515 120.400 0.062 0.000 2.152 16 K HA -0.174 4.422 4.320 0.460 0.000 0.206 16 K C 1.733 178.354 176.600 0.036 0.000 1.048 16 K CA 2.327 58.636 56.287 0.036 0.000 0.933 16 K CB -0.047 32.461 32.500 0.014 0.000 0.721 16 K HN 0.695 nan 8.250 nan 0.000 0.447 17 E N -0.502 119.733 120.200 0.058 0.000 2.006 17 E HA -0.140 4.486 4.350 0.460 0.000 0.192 17 E C 1.716 178.357 176.600 0.069 0.000 0.993 17 E CA 1.372 57.806 56.400 0.057 0.000 0.808 17 E CB -0.498 29.243 29.700 0.069 0.000 0.764 17 E HN 0.270 nan 8.360 nan 0.000 0.449 18 F N 1.517 121.464 119.950 -0.004 0.000 2.063 18 F HA -0.266 4.534 4.527 0.455 0.000 0.298 18 F C 1.776 177.600 175.800 0.039 0.000 1.109 18 F CA 1.304 59.305 58.000 0.002 0.000 1.212 18 F CB -0.404 38.566 39.000 -0.051 0.000 0.973 18 F HN -0.028 nan 8.300 nan 0.000 0.480 19 L N 0.829 121.912 121.223 -0.233 0.000 2.012 19 L HA -0.151 4.465 4.340 0.460 0.000 0.210 19 L C 2.869 179.612 176.870 -0.210 0.000 1.073 19 L CA 2.022 56.700 54.840 -0.271 0.000 0.748 19 L CB -2.057 39.979 42.059 -0.039 0.000 0.891 19 L HN 0.309 nan 8.230 nan 0.000 0.431 20 A N -0.913 121.840 122.820 -0.112 0.000 1.903 20 A HA -0.268 4.328 4.320 0.460 0.000 0.219 20 A C 2.366 179.902 177.584 -0.079 0.000 1.191 20 A CA 1.933 53.927 52.037 -0.072 0.000 0.638 20 A CB -0.459 18.519 19.000 -0.036 0.000 0.823 20 A HN 0.318 nan 8.150 nan 0.000 0.451 21 K N -0.656 119.680 120.400 -0.108 0.000 2.097 21 K HA 0.005 4.601 4.320 0.460 0.000 0.205 21 K C 2.315 178.855 176.600 -0.102 0.000 1.050 21 K CA 1.179 57.415 56.287 -0.085 0.000 0.938 21 K CB -0.589 31.866 32.500 -0.074 0.000 0.718 21 K HN 0.476 nan 8.250 nan 0.000 0.442 22 A N 1.588 124.276 122.820 -0.220 0.000 1.933 22 A HA -0.185 4.411 4.320 0.460 0.000 0.218 22 A C 2.163 179.747 177.584 -0.001 0.000 1.175 22 A CA 1.689 53.637 52.037 -0.148 0.000 0.628 22 A CB -0.314 18.503 19.000 -0.305 0.000 0.814 22 A HN 0.256 nan 8.150 nan 0.000 0.444 23 K N -0.215 120.159 120.400 -0.043 0.000 2.097 23 K HA -0.146 4.450 4.320 0.460 0.000 0.205 23 K C 1.889 178.539 176.600 0.083 0.000 1.050 23 K CA 1.434 57.733 56.287 0.019 0.000 0.938 23 K CB -0.145 32.333 32.500 -0.036 0.000 0.718 23 K HN 0.619 nan 8.250 nan 0.000 0.442 24 E N 0.368 120.589 120.200 0.034 0.000 2.085 24 E HA -0.235 4.391 4.350 0.460 0.000 0.194 24 E C 1.621 178.255 176.600 0.058 0.000 0.994 24 E CA 1.657 58.080 56.400 0.038 0.000 0.801 24 E CB -0.056 29.653 29.700 0.015 0.000 0.743 24 E HN 0.405 nan 8.360 nan 0.000 0.453 25 D N -0.114 120.331 120.400 0.075 0.000 2.123 25 D HA -0.165 4.751 4.640 0.460 0.000 0.200 25 D C 1.756 178.128 176.300 0.120 0.000 0.976 25 D CA 0.651 54.704 54.000 0.088 0.000 0.831 25 D CB -0.119 40.739 40.800 0.098 0.000 0.974 25 D HN 0.089 nan 8.370 nan 0.000 0.469 26 F N 0.498 120.475 119.950 0.044 0.000 2.134 26 F HA -0.119 4.684 4.527 0.460 0.000 0.299 26 F C 1.753 177.613 175.800 0.099 0.000 1.097 26 F CA 0.927 58.965 58.000 0.063 0.000 1.264 26 F CB -0.231 38.768 39.000 -0.001 0.000 1.001 26 F HN 0.004 nan 8.300 nan 0.000 0.479 27 L N 0.763 121.983 121.223 -0.005 0.000 2.083 27 L HA -0.203 4.413 4.340 0.460 0.000 0.209 27 L C 2.391 179.244 176.870 -0.029 0.000 1.083 27 L CA 1.560 56.374 54.840 -0.044 0.000 0.752 27 L CB -1.434 40.653 42.059 0.047 0.000 0.899 27 L HN 0.109 nan 8.230 nan 0.000 0.433 28 K N 0.141 120.530 120.400 -0.017 0.000 2.032 28 K HA -0.184 4.411 4.320 0.460 0.000 0.209 28 K C 2.114 178.685 176.600 -0.047 0.000 1.048 28 K CA 1.309 57.586 56.287 -0.016 0.000 0.927 28 K CB -0.215 32.285 32.500 -0.000 0.000 0.712 28 K HN 0.239 nan 8.250 nan 0.000 0.441 29 K N -0.194 120.159 120.400 -0.078 0.000 2.155 29 K HA -0.098 4.498 4.320 0.460 0.000 0.203 29 K C 1.803 178.314 176.600 -0.149 0.000 1.052 29 K CA 0.755 56.983 56.287 -0.099 0.000 0.948 29 K CB -0.153 32.304 32.500 -0.071 0.000 0.728 29 K HN 0.299 nan 8.250 nan 0.000 0.448 30 W N 2.375 123.406 121.300 -0.448 0.000 2.355 30 W HA -0.232 4.702 4.660 0.456 0.000 0.309 30 W C 1.074 177.459 176.519 -0.223 0.000 1.206 30 W CA 1.585 58.661 57.345 -0.448 0.000 1.284 30 W CB 0.164 29.224 29.460 -0.666 0.000 1.145 30 W HN 0.081 nan 8.180 nan 0.000 0.502 31 E N -0.120 120.003 120.200 -0.129 0.000 2.072 31 E HA -0.116 4.509 4.350 0.460 0.000 0.191 31 E C 0.448 176.943 176.600 -0.175 0.000 0.985 31 E CA 0.917 57.225 56.400 -0.153 0.000 0.801 31 E CB -0.796 28.887 29.700 -0.029 0.000 0.750 31 E HN 0.303 nan 8.360 nan 0.000 0.452 32 N N 2.073 120.691 118.700 -0.137 0.000 3.012 32 N HA 0.198 5.214 4.740 0.460 0.000 0.270 32 N C -2.531 172.903 175.510 -0.127 0.000 1.469 32 N CA -0.986 51.993 53.050 -0.117 0.000 0.928 32 N CB 1.578 40.022 38.487 -0.072 0.000 1.219 32 N HN 0.045 nan 8.380 nan 0.000 0.492 33 P HA 0.118 nan 4.420 nan 0.000 0.271 33 P C -0.270 176.955 177.300 -0.124 0.000 1.216 33 P CA -0.248 62.755 63.100 -0.162 0.000 0.776 33 P CB 1.080 32.648 31.700 -0.220 0.000 0.881 34 A N 3.376 126.133 122.820 -0.104 0.000 2.366 34 A HA 0.289 4.885 4.320 0.460 0.000 0.249 34 A C 0.219 177.749 177.584 -0.091 0.000 1.084 34 A CA 0.049 52.040 52.037 -0.076 0.000 0.794 34 A CB 0.069 19.037 19.000 -0.054 0.000 1.034 34 A HN 0.625 nan 8.150 nan 0.000 0.491 35 Q N -0.550 119.221 119.800 -0.048 0.000 2.544 35 Q HA 0.274 4.890 4.340 0.460 0.000 0.291 35 Q C -0.806 175.213 176.000 0.032 0.000 1.068 35 Q CA -1.165 54.618 55.803 -0.032 0.000 0.785 35 Q CB 1.511 30.237 28.738 -0.020 0.000 1.481 35 Q HN 0.828 nan 8.270 nan 0.000 0.430 36 N N 1.162 119.915 118.700 0.088 0.000 2.885 36 N HA -0.183 4.833 4.740 0.460 0.000 0.290 36 N C 0.057 175.607 175.510 0.066 0.000 1.013 36 N CA 1.122 54.252 53.050 0.135 0.000 0.851 36 N CB -0.329 38.219 38.487 0.102 0.000 0.945 36 N HN 0.550 nan 8.380 nan 0.000 0.600 37 T N -2.515 112.124 114.554 0.143 0.000 3.272 37 T HA 0.591 5.217 4.350 0.460 0.000 0.250 37 T C 0.511 175.250 174.700 0.066 0.000 1.082 37 T CA 0.189 62.372 62.100 0.139 0.000 0.968 37 T CB 0.212 69.227 68.868 0.245 0.000 1.015 37 T HN 0.473 nan 8.240 nan 0.000 0.563 38 A N 0.146 122.904 122.820 -0.104 0.000 2.438 38 A HA 0.696 5.291 4.320 0.460 0.000 0.301 38 A C -1.786 175.205 177.584 -0.988 0.000 1.101 38 A CA -1.153 50.613 52.037 -0.452 0.000 0.621 38 A CB 0.675 19.486 19.000 -0.314 0.000 1.350 38 A HN 0.540 nan 8.150 nan 0.000 0.496 39 H N -0.651 117.919 119.070 -0.834 0.000 2.821 39 H HA 0.504 5.337 4.556 0.461 0.000 0.373 39 H C 0.815 175.635 175.328 -0.846 0.000 1.165 39 H CA -0.729 54.800 56.048 -0.866 0.000 1.154 39 H CB 1.890 31.404 29.762 -0.414 0.000 1.765 39 H HN 0.493 nan 8.280 nan 0.000 0.549 40 L N 1.128 122.034 121.223 -0.528 0.000 2.079 40 L HA -0.170 4.446 4.340 0.460 0.000 0.210 40 L C 0.896 177.783 176.870 0.027 0.000 1.081 40 L CA 2.262 57.010 54.840 -0.153 0.000 0.752 40 L CB -0.298 41.705 42.059 -0.094 0.000 0.896 40 L HN 0.862 nan 8.230 nan 0.000 0.433 41 D N -1.973 118.387 120.400 -0.067 0.000 2.392 41 D HA -0.216 4.700 4.640 0.460 0.000 0.228 41 D C 1.591 177.812 176.300 -0.131 0.000 1.003 41 D CA 0.460 54.412 54.000 -0.079 0.000 0.917 41 D CB -0.074 40.651 40.800 -0.125 0.000 0.890 41 D HN 0.467 nan 8.370 nan 0.000 0.532 42 Q N -0.673 118.994 119.800 -0.222 0.000 2.319 42 Q HA 0.178 4.793 4.340 0.460 0.000 0.202 42 Q C -0.520 175.151 176.000 -0.549 0.000 0.896 42 Q CA 0.082 55.625 55.803 -0.432 0.000 0.942 42 Q CB 0.388 28.793 28.738 -0.556 0.000 1.083 42 Q HN 0.308 nan 8.270 nan 0.000 0.510 43 F N 0.816 120.785 119.950 0.031 0.000 2.508 43 F HA 0.325 5.129 4.527 0.460 0.000 0.325 43 F C 0.100 175.927 175.800 0.045 0.000 1.090 43 F CA -1.169 56.882 58.000 0.085 0.000 0.945 43 F CB 1.657 40.718 39.000 0.102 0.000 1.156 43 F HN -0.180 nan 8.300 nan 0.000 0.463 44 E N 3.513 123.851 120.200 0.230 0.000 2.113 44 E HA 0.184 4.810 4.350 0.460 0.000 0.273 44 E C -0.393 176.296 176.600 0.149 0.000 0.924 44 E CA -0.823 55.657 56.400 0.134 0.000 0.764 44 E CB 0.920 30.664 29.700 0.073 0.000 1.104 44 E HN 0.627 nan 8.360 nan 0.000 0.406 45 R N 5.652 126.225 120.500 0.122 0.000 2.421 45 R HA 0.085 4.701 4.340 0.460 0.000 0.305 45 R C 0.167 176.510 176.300 0.073 0.000 1.039 45 R CA 0.237 56.394 56.100 0.095 0.000 1.003 45 R CB 0.337 30.686 30.300 0.082 0.000 0.959 45 R HN 0.695 nan 8.270 nan 0.000 0.427 46 I N 2.504 123.109 120.570 0.059 0.000 3.366 46 I HA 0.198 4.644 4.170 0.460 0.000 0.267 46 I C 0.497 176.631 176.117 0.029 0.000 1.149 46 I CA 0.099 61.429 61.300 0.049 0.000 1.436 46 I CB 0.270 38.309 38.000 0.066 0.000 1.379 46 I HN 0.530 nan 8.210 nan 0.000 0.460 47 K N 0.299 120.700 120.400 0.001 0.000 2.587 47 K HA 0.335 4.931 4.320 0.460 0.000 0.276 47 K C -1.322 175.263 176.600 -0.024 0.000 0.956 47 K CA -0.466 55.825 56.287 0.006 0.000 0.857 47 K CB 2.276 34.784 32.500 0.013 0.000 1.431 47 K HN -0.185 nan 8.250 nan 0.000 0.420 48 T N 3.572 118.133 114.554 0.012 0.000 2.780 48 T HA 0.281 4.906 4.350 0.460 0.000 0.294 48 T C 1.059 175.734 174.700 -0.043 0.000 0.949 48 T CA -0.319 61.754 62.100 -0.045 0.000 1.074 48 T CB 0.576 69.427 68.868 -0.029 0.000 0.910 48 T HN 0.445 nan 8.240 nan 0.000 0.501 49 L N 2.019 123.130 121.223 -0.187 0.000 2.515 49 L HA 0.441 5.057 4.340 0.460 0.000 0.223 49 L C 1.305 178.053 176.870 -0.203 0.000 1.079 49 L CA -0.076 54.646 54.840 -0.197 0.000 0.857 49 L CB 0.195 41.947 42.059 -0.513 0.000 1.050 49 L HN 0.752 nan 8.230 nan 0.000 0.476 50 G N -1.476 107.022 108.800 -0.503 0.000 2.646 50 G HA2 0.463 4.699 3.960 0.460 0.000 0.291 50 G HA3 0.463 4.699 3.960 0.460 0.000 0.291 50 G C -1.662 172.864 174.900 -0.624 0.000 1.445 50 G CA -0.242 44.475 45.100 -0.638 0.000 0.814 50 G HN -0.322 nan 8.290 nan 0.000 0.495 51 T N -0.888 113.359 114.554 -0.512 0.000 2.887 51 T HA 0.768 5.394 4.350 0.460 0.000 0.288 51 T C 0.395 174.985 174.700 -0.183 0.000 1.021 51 T CA 0.334 62.254 62.100 -0.300 0.000 1.000 51 T CB 1.501 70.246 68.868 -0.204 0.000 1.034 51 T HN 1.122 nan 8.240 nan 0.000 0.467 52 G N 0.253 108.947 108.800 -0.177 0.000 2.788 52 G HA2 0.464 4.700 3.960 0.460 0.000 0.293 52 G HA3 0.464 4.700 3.960 0.460 0.000 0.293 52 G C 0.755 175.593 174.900 -0.105 0.000 1.305 52 G CA -0.278 44.703 45.100 -0.197 0.000 1.005 52 G HN 0.637 nan 8.290 nan 0.000 0.496 53 S N -1.347 114.323 115.700 -0.049 0.000 2.562 53 S HA 0.100 4.846 4.470 0.460 0.000 0.221 53 S C 0.799 175.605 174.600 0.344 0.000 0.975 53 S CA 1.172 59.475 58.200 0.172 0.000 0.918 53 S CB -0.345 63.029 63.200 0.291 0.000 0.772 53 S HN 0.760 nan 8.310 nan 0.000 0.531 54 F N -2.042 117.887 119.950 -0.035 0.000 3.051 54 F HA 0.666 5.470 4.527 0.463 0.000 0.341 54 F C 0.112 175.856 175.800 -0.093 0.000 1.227 54 F CA -0.491 57.478 58.000 -0.051 0.000 1.030 54 F CB 0.191 39.167 39.000 -0.039 0.000 1.381 54 F HN 0.086 nan 8.300 nan 0.000 0.507 55 G N 1.203 109.899 108.800 -0.173 0.000 2.404 55 G HA2 0.476 4.711 3.960 0.460 0.000 0.298 55 G HA3 0.476 4.711 3.960 0.460 0.000 0.298 55 G C -1.641 173.116 174.900 -0.239 0.000 1.577 55 G CA -1.026 43.941 45.100 -0.221 0.000 0.847 55 G HN 0.447 nan 8.290 nan 0.000 0.598 56 R N -0.964 119.420 120.500 -0.192 0.000 2.944 56 R HA 0.885 5.501 4.340 0.460 0.000 0.233 56 R C -1.331 174.857 176.300 -0.186 0.000 1.346 56 R CA -0.804 55.180 56.100 -0.194 0.000 1.082 56 R CB 1.579 31.784 30.300 -0.158 0.000 1.434 56 R HN 0.427 nan 8.270 nan 0.000 0.510 57 V N 1.509 121.306 119.914 -0.195 0.000 2.487 57 V HA 0.432 4.828 4.120 0.460 0.000 0.298 57 V C -0.280 175.719 176.094 -0.158 0.000 1.028 57 V CA -0.700 61.504 62.300 -0.161 0.000 0.860 57 V CB 1.678 33.410 31.823 -0.151 0.000 0.991 57 V HN 0.658 nan 8.190 nan 0.000 0.427 58 M N 4.873 124.403 119.600 -0.116 0.000 2.535 58 M HA 0.527 5.283 4.480 0.460 0.000 0.314 58 M C -0.869 175.358 176.300 -0.122 0.000 1.153 58 M CA -0.669 54.570 55.300 -0.102 0.000 0.924 58 M CB 2.517 35.091 32.600 -0.043 0.000 1.710 58 M HN 0.415 nan 8.290 nan 0.000 0.451 59 L N 2.807 123.930 121.223 -0.167 0.000 2.349 59 L HA 0.599 5.215 4.340 0.460 0.000 0.275 59 L C -1.093 175.744 176.870 -0.055 0.000 1.115 59 L CA -0.223 54.471 54.840 -0.244 0.000 0.820 59 L CB 1.144 42.991 42.059 -0.354 0.000 1.135 59 L HN 0.573 nan 8.230 nan 0.000 0.445 60 V N 5.484 125.422 119.914 0.039 0.000 3.130 60 V HA 0.505 4.900 4.120 0.460 0.000 0.310 60 V C -1.154 175.087 176.094 0.245 0.000 1.158 60 V CA -0.808 61.586 62.300 0.157 0.000 1.029 60 V CB 2.753 34.666 31.823 0.149 0.000 1.057 60 V HN 0.831 nan 8.190 nan 0.000 0.436 61 K N 2.127 122.676 120.400 0.247 0.000 2.463 61 K HA 0.444 5.040 4.320 0.460 0.000 0.255 61 K C -1.292 175.455 176.600 0.246 0.000 0.942 61 K CA -0.731 55.622 56.287 0.110 0.000 0.814 61 K CB 0.950 33.378 32.500 -0.120 0.000 1.122 61 K HN 0.890 nan 8.250 nan 0.000 0.425 62 H N 4.919 124.085 119.070 0.160 0.000 3.086 62 H HA 0.072 4.905 4.556 0.462 0.000 0.265 62 H C 0.851 176.106 175.328 -0.121 0.000 1.092 62 H CA 0.463 56.491 56.048 -0.033 0.000 1.487 62 H CB 0.452 30.308 29.762 0.158 0.000 1.514 62 H HN 0.689 nan 8.280 nan 0.000 0.497 63 M N 2.791 122.240 119.600 -0.251 0.000 2.346 63 M HA -0.165 4.591 4.480 0.460 0.000 0.263 63 M C 1.787 177.900 176.300 -0.311 0.000 1.064 63 M CA 1.417 56.570 55.300 -0.245 0.000 1.083 63 M CB 0.159 32.641 32.600 -0.198 0.000 1.399 63 M HN 0.658 nan 8.290 nan 0.000 0.435 64 E N -0.966 118.901 120.200 -0.555 0.000 2.086 64 E HA -0.074 4.552 4.350 0.460 0.000 0.190 64 E C 1.883 178.344 176.600 -0.231 0.000 0.975 64 E CA 1.856 58.013 56.400 -0.406 0.000 0.813 64 E CB -0.879 28.531 29.700 -0.484 0.000 0.768 64 E HN 0.566 nan 8.360 nan 0.000 0.457 65 T N -2.894 111.550 114.554 -0.184 0.000 3.037 65 T HA 0.348 4.974 4.350 0.460 0.000 0.251 65 T C 1.609 176.313 174.700 0.007 0.000 1.079 65 T CA 0.632 62.744 62.100 0.020 0.000 1.067 65 T CB 0.241 69.250 68.868 0.236 0.000 0.948 65 T HN 0.352 nan 8.240 nan 0.000 0.496 66 G N 1.906 110.681 108.800 -0.043 0.000 2.168 66 G HA2 -0.253 3.983 3.960 0.460 0.000 0.263 66 G HA3 -0.253 3.983 3.960 0.460 0.000 0.263 66 G C -0.046 174.782 174.900 -0.121 0.000 0.977 66 G CA -0.008 45.045 45.100 -0.078 0.000 0.659 66 G HN 0.617 nan 8.290 nan 0.000 0.533 67 N N 0.617 119.279 118.700 -0.063 0.000 2.515 67 N HA 0.368 5.384 4.740 0.460 0.000 0.279 67 N C -0.215 175.079 175.510 -0.360 0.000 1.164 67 N CA -0.106 52.837 53.050 -0.178 0.000 0.982 67 N CB 0.478 38.852 38.487 -0.188 0.000 1.170 67 N HN 0.357 nan 8.380 nan 0.000 0.474 68 H N 1.033 119.940 119.070 -0.272 0.000 2.479 68 H HA 0.386 5.217 4.556 0.459 0.000 0.335 68 H C -0.596 174.506 175.328 -0.378 0.000 1.142 68 H CA 0.019 55.959 56.048 -0.181 0.000 1.234 68 H CB 1.098 30.843 29.762 -0.029 0.000 1.503 68 H HN 0.496 nan 8.280 nan 0.000 0.510 69 Y N -0.764 119.690 120.300 0.258 0.000 2.715 69 Y HA 0.492 5.314 4.550 0.453 0.000 0.331 69 Y C -0.420 175.517 175.900 0.062 0.000 1.197 69 Y CA -1.150 57.067 58.100 0.195 0.000 1.079 69 Y CB 1.337 39.912 38.460 0.192 0.000 1.298 69 Y HN 0.677 nan 8.280 nan 0.000 0.477 70 A N 1.792 124.764 122.820 0.254 0.000 2.285 70 A HA 0.649 5.245 4.320 0.460 0.000 0.310 70 A C -1.001 176.600 177.584 0.029 0.000 1.266 70 A CA -0.586 51.498 52.037 0.080 0.000 0.832 70 A CB 0.415 19.485 19.000 0.117 0.000 1.163 70 A HN 0.739 nan 8.150 nan 0.000 0.499 71 M N 3.216 122.796 119.600 -0.034 0.000 2.157 71 M HA 0.369 5.125 4.480 0.460 0.000 0.354 71 M C -0.315 175.942 176.300 -0.072 0.000 1.170 71 M CA -0.349 54.905 55.300 -0.076 0.000 1.060 71 M CB 0.846 33.379 32.600 -0.111 0.000 1.615 71 M HN 0.663 nan 8.290 nan 0.000 0.460 72 K N 5.803 126.151 120.400 -0.086 0.000 2.240 72 K HA 0.534 5.130 4.320 0.460 0.000 0.271 72 K C -1.651 174.842 176.600 -0.178 0.000 1.018 72 K CA -0.429 55.782 56.287 -0.126 0.000 0.874 72 K CB 0.748 33.179 32.500 -0.115 0.000 1.098 72 K HN 0.694 nan 8.250 nan 0.000 0.458 73 I N 4.900 125.339 120.570 -0.217 0.000 2.404 73 I HA 0.292 4.738 4.170 0.460 0.000 0.293 73 I C -1.050 174.847 176.117 -0.366 0.000 0.992 73 I CA -1.002 60.084 61.300 -0.356 0.000 1.149 73 I CB 1.454 39.314 38.000 -0.234 0.000 1.315 73 I HN 0.358 nan 8.210 nan 0.000 0.446 74 L N 5.378 126.328 121.223 -0.456 0.000 2.381 74 L HA 0.374 4.990 4.340 0.460 0.000 0.274 74 L C -0.320 176.371 176.870 -0.298 0.000 0.988 74 L CA -0.512 54.145 54.840 -0.305 0.000 0.824 74 L CB 1.538 43.443 42.059 -0.256 0.000 1.263 74 L HN 0.531 nan 8.230 nan 0.000 0.410 75 D N 3.342 123.659 120.400 -0.138 0.000 2.339 75 D HA 0.048 4.964 4.640 0.460 0.000 0.256 75 D C 0.969 177.189 176.300 -0.134 0.000 1.214 75 D CA 0.031 53.952 54.000 -0.131 0.000 0.877 75 D CB 1.236 42.011 40.800 -0.042 0.000 1.111 75 D HN 0.478 nan 8.370 nan 0.000 0.478 76 K N 2.682 122.943 120.400 -0.233 0.000 2.044 76 K HA -0.230 4.366 4.320 0.460 0.000 0.210 76 K C 1.947 178.551 176.600 0.006 0.000 1.049 76 K CA 1.451 57.596 56.287 -0.236 0.000 0.927 76 K CB 0.091 32.450 32.500 -0.235 0.000 0.713 76 K HN 0.583 nan 8.250 nan 0.000 0.443 77 Q N 0.667 120.470 119.800 0.005 0.000 2.124 77 Q HA -0.158 4.458 4.340 0.460 0.000 0.202 77 Q C 1.947 177.951 176.000 0.006 0.000 0.977 77 Q CA 1.365 57.183 55.803 0.025 0.000 0.850 77 Q CB -0.078 28.668 28.738 0.014 0.000 0.901 77 Q HN 0.308 nan 8.270 nan 0.000 0.429 78 K N 0.123 120.520 120.400 -0.004 0.000 2.148 78 K HA -0.078 4.518 4.320 0.460 0.000 0.204 78 K C 2.081 178.602 176.600 -0.133 0.000 1.050 78 K CA 1.064 57.338 56.287 -0.021 0.000 0.942 78 K CB 0.033 32.565 32.500 0.053 0.000 0.724 78 K HN 0.017 nan 8.250 nan 0.000 0.446 79 V N 0.946 120.782 119.914 -0.129 0.000 2.358 79 V HA -0.203 4.193 4.120 0.460 0.000 0.246 79 V C 2.245 178.270 176.094 -0.115 0.000 1.047 79 V CA 1.393 63.538 62.300 -0.259 0.000 1.035 79 V CB -0.328 31.504 31.823 0.015 0.000 0.658 79 V HN 0.059 nan 8.190 nan 0.000 0.452 80 V N -0.104 119.817 119.914 0.011 0.000 2.307 80 V HA -0.239 4.157 4.120 0.460 0.000 0.245 80 V C 2.447 178.511 176.094 -0.050 0.000 1.045 80 V CA 1.934 64.230 62.300 -0.006 0.000 1.024 80 V CB -0.739 31.103 31.823 0.032 0.000 0.651 80 V HN 0.515 nan 8.190 nan 0.000 0.449 81 K N 0.034 120.407 120.400 -0.046 0.000 2.113 81 K HA -0.130 4.465 4.320 0.460 0.000 0.208 81 K C 1.814 178.374 176.600 -0.067 0.000 1.047 81 K CA 1.339 57.599 56.287 -0.045 0.000 0.928 81 K CB -0.271 32.211 32.500 -0.030 0.000 0.716 81 K HN 0.385 nan 8.250 nan 0.000 0.446 82 L N 0.631 121.782 121.223 -0.120 0.000 2.591 82 L HA 0.065 4.681 4.340 0.460 0.000 0.228 82 L C -0.089 176.710 176.870 -0.117 0.000 1.133 82 L CA 0.087 54.848 54.840 -0.132 0.000 0.880 82 L CB -0.185 41.737 42.059 -0.228 0.000 1.033 82 L HN 0.167 nan 8.230 nan 0.000 0.450 83 K N 0.907 121.242 120.400 -0.109 0.000 3.150 83 K HA -0.193 4.403 4.320 0.460 0.000 0.267 83 K C 0.182 176.720 176.600 -0.103 0.000 1.028 83 K CA 0.138 56.368 56.287 -0.094 0.000 0.753 83 K CB -0.902 31.554 32.500 -0.074 0.000 1.288 83 K HN 0.308 nan 8.250 nan 0.000 0.473 84 Q N -0.536 119.195 119.800 -0.114 0.000 2.155 84 Q HA 0.235 4.850 4.340 0.460 0.000 0.220 84 Q C 1.521 177.554 176.000 0.056 0.000 0.819 84 Q CA -0.044 55.737 55.803 -0.037 0.000 1.032 84 Q CB 0.327 28.994 28.738 -0.118 0.000 1.151 84 Q HN 0.491 nan 8.270 nan 0.000 0.487 85 I N 0.530 121.104 120.570 0.007 0.000 2.091 85 I HA -0.339 4.107 4.170 0.460 0.000 0.239 85 I C 2.308 178.472 176.117 0.079 0.000 1.061 85 I CA 1.602 62.916 61.300 0.023 0.000 1.317 85 I CB -0.024 37.847 38.000 -0.215 0.000 1.031 85 I HN 0.184 nan 8.210 nan 0.000 0.401 86 E N 0.567 120.771 120.200 0.007 0.000 2.077 86 E HA -0.236 4.390 4.350 0.460 0.000 0.193 86 E C 2.084 178.802 176.600 0.196 0.000 0.989 86 E CA 1.705 58.141 56.400 0.058 0.000 0.800 86 E CB -0.261 29.436 29.700 -0.006 0.000 0.746 86 E HN 0.539 nan 8.360 nan 0.000 0.452 87 H N -1.538 117.642 119.070 0.184 0.000 2.421 87 H HA -0.056 4.777 4.556 0.462 0.000 0.298 87 H C 1.663 177.143 175.328 0.253 0.000 1.087 87 H CA 1.348 57.541 56.048 0.241 0.000 1.330 87 H CB 0.261 30.207 29.762 0.306 0.000 1.388 87 H HN 0.159 nan 8.280 nan 0.000 0.526 88 T N 0.516 115.304 114.554 0.389 0.000 2.942 88 T HA -0.037 4.589 4.350 0.460 0.000 0.265 88 T C 2.103 177.037 174.700 0.391 0.000 1.062 88 T CA 0.498 62.828 62.100 0.382 0.000 1.139 88 T CB 0.006 69.117 68.868 0.406 0.000 0.883 88 T HN 0.226 nan 8.240 nan 0.000 0.468 89 L N 1.082 122.514 121.223 0.349 0.000 2.093 89 L HA -0.072 4.543 4.340 0.460 0.000 0.208 89 L C 2.550 179.555 176.870 0.226 0.000 1.085 89 L CA 0.830 55.844 54.840 0.289 0.000 0.755 89 L CB -0.580 41.596 42.059 0.196 0.000 0.904 89 L HN 0.193 nan 8.230 nan 0.000 0.435 90 N N 0.264 119.123 118.700 0.266 0.000 2.043 90 N HA -0.251 4.765 4.740 0.460 0.000 0.193 90 N C 1.711 177.400 175.510 0.298 0.000 1.037 90 N CA 1.500 54.730 53.050 0.299 0.000 0.851 90 N CB -0.291 38.400 38.487 0.340 0.000 1.027 90 N HN 0.376 nan 8.380 nan 0.000 0.422 91 E N 0.876 121.251 120.200 0.292 0.000 2.065 91 E HA -0.239 4.387 4.350 0.460 0.000 0.201 91 E C 1.878 178.592 176.600 0.190 0.000 1.016 91 E CA 1.346 57.911 56.400 0.275 0.000 0.818 91 E CB 0.064 29.914 29.700 0.250 0.000 0.749 91 E HN 0.083 nan 8.360 nan 0.000 0.453 92 K N 0.823 121.317 120.400 0.157 0.000 2.057 92 K HA -0.150 4.446 4.320 0.460 0.000 0.206 92 K C 2.326 178.906 176.600 -0.034 0.000 1.050 92 K CA 1.191 57.483 56.287 0.007 0.000 0.935 92 K CB -0.269 32.137 32.500 -0.157 0.000 0.715 92 K HN 0.082 nan 8.250 nan 0.000 0.439 93 R N 0.495 120.999 120.500 0.007 0.000 2.073 93 R HA -0.047 4.569 4.340 0.460 0.000 0.234 93 R C 2.456 178.842 176.300 0.143 0.000 1.134 93 R CA 1.424 57.505 56.100 -0.030 0.000 0.952 93 R CB -0.224 29.995 30.300 -0.135 0.000 0.850 93 R HN 0.174 nan 8.270 nan 0.000 0.433 94 I N 0.665 121.417 120.570 0.303 0.000 2.202 94 I HA -0.298 4.148 4.170 0.460 0.000 0.242 94 I C 2.376 178.634 176.117 0.236 0.000 1.091 94 I CA 1.068 62.629 61.300 0.434 0.000 1.368 94 I CB -0.248 38.035 38.000 0.471 0.000 1.058 94 I HN 0.280 nan 8.210 nan 0.000 0.410 95 L N 0.693 121.944 121.223 0.047 0.000 2.083 95 L HA -0.243 4.373 4.340 0.460 0.000 0.209 95 L C 2.686 179.526 176.870 -0.050 0.000 1.083 95 L CA 1.607 56.367 54.840 -0.134 0.000 0.752 95 L CB -0.367 41.583 42.059 -0.181 0.000 0.899 95 L HN 0.433 nan 8.230 nan 0.000 0.433 96 Q N -0.841 118.947 119.800 -0.019 0.000 2.378 96 Q HA -0.036 4.580 4.340 0.460 0.000 0.205 96 Q C 1.721 177.736 176.000 0.025 0.000 0.954 96 Q CA 1.345 57.129 55.803 -0.032 0.000 0.901 96 Q CB -0.284 28.406 28.738 -0.080 0.000 0.981 96 Q HN 0.316 nan 8.270 nan 0.000 0.483 97 A N 0.876 123.761 122.820 0.108 0.000 2.044 97 A HA 0.290 4.886 4.320 0.460 0.000 0.213 97 A C 0.984 178.779 177.584 0.353 0.000 1.169 97 A CA 0.352 52.483 52.037 0.156 0.000 0.724 97 A CB -0.229 18.788 19.000 0.029 0.000 0.840 97 A HN 0.333 nan 8.150 nan 0.000 0.463 98 V N -1.246 118.885 119.914 0.363 0.000 3.133 98 V HA 0.427 4.823 4.120 0.460 0.000 0.305 98 V C -0.135 176.130 176.094 0.284 0.000 1.084 98 V CA -0.644 61.889 62.300 0.388 0.000 1.089 98 V CB 1.102 33.119 31.823 0.324 0.000 1.073 98 V HN 0.442 nan 8.190 nan 0.000 0.477 99 N N 1.209 120.122 118.700 0.355 0.000 2.752 99 N HA 0.395 5.411 4.740 0.460 0.000 0.268 99 N C -2.323 173.255 175.510 0.113 0.000 1.190 99 N CA -0.301 52.862 53.050 0.189 0.000 0.897 99 N CB 1.586 40.170 38.487 0.161 0.000 1.515 99 N HN 0.709 nan 8.380 nan 0.000 0.567 100 F N 4.142 123.968 119.950 -0.207 0.000 2.654 100 F HA 0.543 5.339 4.527 0.449 0.000 0.308 100 F C -1.828 173.770 175.800 -0.336 0.000 1.108 100 F CA -1.590 56.180 58.000 -0.384 0.000 0.957 100 F CB 1.720 40.365 39.000 -0.592 0.000 1.309 100 F HN 0.224 nan 8.300 nan 0.000 0.446 101 P HA -0.070 nan 4.420 nan 0.000 0.226 101 P C 0.454 177.257 177.300 -0.829 0.000 1.153 101 P CA 1.393 63.846 63.100 -1.078 0.000 0.777 101 P CB 0.048 30.800 31.700 -1.580 0.000 0.794 102 F N -0.555 119.316 119.950 -0.132 0.000 2.684 102 F HA 0.337 4.887 4.527 0.039 0.000 0.298 102 F C 0.898 176.775 175.800 0.128 0.000 1.120 102 F CA -0.581 57.441 58.000 0.037 0.000 1.332 102 F CB -0.329 38.725 39.000 0.089 0.000 0.986 102 F HN -0.251 nan 8.300 nan 0.000 0.524 103 L N 0.867 122.224 121.223 0.223 0.000 2.362 103 L HA 0.572 5.188 4.340 0.460 0.000 0.271 103 L C -0.093 176.849 176.870 0.120 0.000 1.002 103 L CA -1.543 53.435 54.840 0.231 0.000 0.818 103 L CB 2.090 44.301 42.059 0.252 0.000 1.298 103 L HN -0.199 nan 8.230 nan 0.000 0.420 104 V N -0.060 119.924 119.914 0.116 0.000 2.872 104 V HA 0.145 4.541 4.120 0.460 0.000 0.307 104 V C 0.179 176.275 176.094 0.003 0.000 1.072 104 V CA -0.622 61.718 62.300 0.066 0.000 1.148 104 V CB -0.189 31.685 31.823 0.085 0.000 0.954 104 V HN 0.681 nan 8.190 nan 0.000 0.490 105 K N 3.102 123.504 120.400 0.004 0.000 2.227 105 K HA 0.497 5.093 4.320 0.460 0.000 0.280 105 K C -0.702 175.861 176.600 -0.063 0.000 1.041 105 K CA -0.754 55.514 56.287 -0.032 0.000 0.905 105 K CB 1.590 34.075 32.500 -0.025 0.000 1.068 105 K HN 0.638 nan 8.250 nan 0.000 0.470 106 L N 4.211 125.371 121.223 -0.105 0.000 2.283 106 L HA 0.078 4.694 4.340 0.460 0.000 0.287 106 L C 0.999 177.722 176.870 -0.244 0.000 1.073 106 L CA 0.496 55.252 54.840 -0.141 0.000 0.822 106 L CB 0.416 42.400 42.059 -0.125 0.000 1.186 106 L HN 0.598 nan 8.230 nan 0.000 0.436 107 E N 4.084 124.054 120.200 -0.384 0.000 2.021 107 E HA 0.068 4.694 4.350 0.460 0.000 0.189 107 E C -0.266 175.688 176.600 -1.078 0.000 0.980 107 E CA 1.314 57.214 56.400 -0.833 0.000 0.803 107 E CB 0.039 29.028 29.700 -1.185 0.000 0.766 107 E HN 0.527 nan 8.360 nan 0.000 0.449 108 F N -0.867 119.001 119.950 -0.136 0.000 2.640 108 F HA 0.426 5.233 4.527 0.467 0.000 0.324 108 F C -0.116 175.677 175.800 -0.012 0.000 1.077 108 F CA -1.052 56.932 58.000 -0.027 0.000 0.965 108 F CB 1.761 40.809 39.000 0.079 0.000 1.351 108 F HN -0.238 nan 8.300 nan 0.000 0.487 109 S N 0.709 116.582 115.700 0.288 0.000 2.542 109 S HA 0.872 5.618 4.470 0.460 0.000 0.276 109 S C -1.440 173.343 174.600 0.305 0.000 1.148 109 S CA -0.808 57.465 58.200 0.121 0.000 0.886 109 S CB 1.815 64.981 63.200 -0.058 0.000 1.109 109 S HN 1.009 nan 8.310 nan 0.000 0.458 110 F N -0.974 119.161 119.950 0.307 0.000 2.858 110 F HA 0.861 5.664 4.527 0.460 0.000 0.319 110 F C -1.485 174.582 175.800 0.445 0.000 1.166 110 F CA -1.125 57.039 58.000 0.273 0.000 0.899 110 F CB 0.929 39.991 39.000 0.104 0.000 1.332 110 F HN 0.907 nan 8.300 nan 0.000 0.461 111 K N -0.265 120.469 120.400 0.557 0.000 2.509 111 K HA 0.800 5.396 4.320 0.460 0.000 0.266 111 K C -2.223 174.619 176.600 0.404 0.000 0.987 111 K CA -0.805 55.712 56.287 0.384 0.000 0.868 111 K CB 2.956 35.559 32.500 0.171 0.000 1.421 111 K HN 0.806 nan 8.250 nan 0.000 0.444 112 D N -1.030 119.559 120.400 0.314 0.000 2.798 112 D HA 0.157 5.072 4.640 0.460 0.000 0.308 112 D C 0.049 176.434 176.300 0.141 0.000 1.187 112 D CA -0.779 53.375 54.000 0.256 0.000 1.033 112 D CB 0.248 41.240 40.800 0.320 0.000 1.445 112 D HN 0.645 nan 8.370 nan 0.000 0.550 113 N N -0.936 117.835 118.700 0.117 0.000 2.137 113 N HA -0.160 4.856 4.740 0.460 0.000 0.190 113 N C 1.083 176.619 175.510 0.044 0.000 1.017 113 N CA 1.581 54.676 53.050 0.075 0.000 0.859 113 N CB -0.022 38.505 38.487 0.067 0.000 1.002 113 N HN 0.236 nan 8.380 nan 0.000 0.428 114 S N -0.684 115.040 115.700 0.040 0.000 2.502 114 S HA 0.172 4.918 4.470 0.460 0.000 0.228 114 S C 0.285 174.815 174.600 -0.117 0.000 1.061 114 S CA -0.065 58.126 58.200 -0.014 0.000 0.935 114 S CB 0.351 63.558 63.200 0.012 0.000 0.809 114 S HN 0.274 nan 8.310 nan 0.000 0.510 115 N N 0.339 118.937 118.700 -0.170 0.000 2.761 115 N HA 0.526 5.542 4.740 0.460 0.000 0.283 115 N C -1.427 173.697 175.510 -0.643 0.000 1.377 115 N CA -0.519 52.253 53.050 -0.464 0.000 0.791 115 N CB 1.211 39.304 38.487 -0.657 0.000 1.540 115 N HN 0.047 nan 8.380 nan 0.000 0.539 116 L N 0.806 121.483 121.223 -0.911 0.000 2.346 116 L HA 0.532 5.148 4.340 0.460 0.000 0.274 116 L C -1.308 174.982 176.870 -0.967 0.000 1.007 116 L CA -0.771 53.485 54.840 -0.974 0.000 0.818 116 L CB 0.985 42.252 42.059 -1.320 0.000 1.284 116 L HN 0.445 nan 8.230 nan 0.000 0.424 117 Y N 2.193 122.201 120.300 -0.487 0.000 2.391 117 Y HA 0.598 5.422 4.550 0.458 0.000 0.341 117 Y C -0.241 175.444 175.900 -0.359 0.000 0.965 117 Y CA -0.662 57.090 58.100 -0.580 0.000 1.067 117 Y CB 2.231 39.900 38.460 -1.317 0.000 1.199 117 Y HN 0.406 nan 8.280 nan 0.000 0.450 118 M N 4.003 123.543 119.600 -0.099 0.000 2.053 118 M HA 0.445 5.201 4.480 0.460 0.000 0.297 118 M C -1.542 174.707 176.300 -0.085 0.000 0.921 118 M CA -0.663 54.608 55.300 -0.048 0.000 0.918 118 M CB 1.547 34.151 32.600 0.005 0.000 1.499 118 M HN 0.338 nan 8.290 nan 0.000 0.422 119 V N 5.187 125.048 119.914 -0.089 0.000 2.370 119 V HA 0.517 4.912 4.120 0.460 0.000 0.279 119 V C -0.020 176.003 176.094 -0.118 0.000 1.029 119 V CA -0.161 62.071 62.300 -0.112 0.000 0.870 119 V CB 1.307 33.059 31.823 -0.119 0.000 0.984 119 V HN 0.887 nan 8.190 nan 0.000 0.451 120 M N 2.454 122.039 119.600 -0.025 0.000 2.761 120 M HA 0.501 5.257 4.480 0.460 0.000 0.305 120 M C -0.009 176.416 176.300 0.209 0.000 1.235 120 M CA -0.663 54.651 55.300 0.024 0.000 0.850 120 M CB 1.863 34.485 32.600 0.038 0.000 1.744 120 M HN 0.548 nan 8.290 nan 0.000 0.480 121 E N 0.917 121.244 120.200 0.212 0.000 2.414 121 E HA -0.029 4.596 4.350 0.460 0.000 0.263 121 E C -1.596 175.178 176.600 0.290 0.000 1.000 121 E CA -0.031 56.553 56.400 0.308 0.000 0.914 121 E CB 0.654 30.455 29.700 0.168 0.000 0.948 121 E HN 0.445 nan 8.360 nan 0.000 0.444 122 Y N 4.378 124.766 120.300 0.147 0.000 2.359 122 Y HA 0.221 5.053 4.550 0.471 0.000 0.334 122 Y C -0.854 175.082 175.900 0.061 0.000 1.058 122 Y CA -0.657 57.494 58.100 0.085 0.000 1.244 122 Y CB 0.737 39.235 38.460 0.062 0.000 1.187 122 Y HN 0.176 nan 8.280 nan 0.000 0.510 123 V N 8.469 128.274 119.914 -0.182 0.000 2.277 123 V HA 0.321 4.717 4.120 0.460 0.000 0.269 123 V C 0.978 176.811 176.094 -0.435 0.000 1.036 123 V CA 0.053 62.217 62.300 -0.226 0.000 0.821 123 V CB 0.141 31.974 31.823 0.017 0.000 1.052 123 V HN 1.047 nan 8.190 nan 0.000 0.462 124 A N 3.938 126.306 122.820 -0.753 0.000 2.024 124 A HA -0.051 4.545 4.320 0.460 0.000 0.220 124 A C 2.215 179.677 177.584 -0.204 0.000 1.164 124 A CA 1.792 53.422 52.037 -0.679 0.000 0.643 124 A CB -0.443 17.932 19.000 -1.042 0.000 0.806 124 A HN 0.929 nan 8.150 nan 0.000 0.451 125 G N -1.264 107.428 108.800 -0.179 0.000 2.559 125 G HA2 0.374 4.610 3.960 0.460 0.000 0.216 125 G HA3 0.374 4.610 3.960 0.460 0.000 0.216 125 G C 1.045 175.925 174.900 -0.034 0.000 1.126 125 G CA 0.716 45.779 45.100 -0.061 0.000 0.778 125 G HN 1.716 nan 8.290 nan 0.000 0.543 126 G N -0.574 108.008 108.800 -0.365 0.000 2.685 126 G HA2 -0.116 4.120 3.960 0.460 0.000 0.387 126 G HA3 -0.116 4.120 3.960 0.460 0.000 0.387 126 G C -0.480 174.294 174.900 -0.210 0.000 1.324 126 G CA -0.400 44.219 45.100 -0.801 0.000 0.878 126 G HN 0.486 nan 8.290 nan 0.000 0.527 127 E N -0.265 119.850 120.200 -0.143 0.000 2.313 127 E HA 0.422 5.048 4.350 0.460 0.000 0.272 127 E C 1.605 178.327 176.600 0.205 0.000 1.038 127 E CA -0.349 56.110 56.400 0.099 0.000 0.863 127 E CB 1.309 31.111 29.700 0.171 0.000 1.060 127 E HN 0.573 nan 8.360 nan 0.000 0.402 128 M N 2.481 122.199 119.600 0.197 0.000 2.213 128 M HA -0.139 4.617 4.480 0.460 0.000 0.263 128 M C 1.637 178.072 176.300 0.224 0.000 1.062 128 M CA 1.425 56.852 55.300 0.212 0.000 1.105 128 M CB -0.059 32.591 32.600 0.084 0.000 1.385 128 M HN 0.711 nan 8.290 nan 0.000 0.417 129 F N 1.000 120.980 119.950 0.049 0.000 2.069 129 F HA -0.256 4.543 4.527 0.454 0.000 0.298 129 F C 2.238 178.021 175.800 -0.029 0.000 1.113 129 F CA 2.346 60.353 58.000 0.011 0.000 1.214 129 F CB -0.631 38.382 39.000 0.022 0.000 0.978 129 F HN 0.248 nan 8.300 nan 0.000 0.474 130 S N -0.353 115.298 115.700 -0.082 0.000 2.382 130 S HA -0.231 4.515 4.470 0.460 0.000 0.228 130 S C 1.856 176.252 174.600 -0.341 0.000 1.027 130 S CA 1.395 59.419 58.200 -0.293 0.000 0.991 130 S CB -0.952 62.100 63.200 -0.246 0.000 0.823 130 S HN 0.556 nan 8.310 nan 0.000 0.469 131 H N 0.808 119.831 119.070 -0.078 0.000 2.357 131 H HA 0.111 4.941 4.556 0.458 0.000 0.301 131 H C 2.277 177.554 175.328 -0.085 0.000 1.082 131 H CA 1.277 57.286 56.048 -0.066 0.000 1.342 131 H CB -0.621 29.105 29.762 -0.060 0.000 1.389 131 H HN 0.267 nan 8.280 nan 0.000 0.511 132 L N 1.357 122.547 121.223 -0.054 0.000 2.017 132 L HA -0.139 4.477 4.340 0.460 0.000 0.208 132 L C 2.472 179.125 176.870 -0.362 0.000 1.073 132 L CA 1.461 56.044 54.840 -0.429 0.000 0.745 132 L CB -0.371 41.382 42.059 -0.509 0.000 0.894 132 L HN -0.027 nan 8.230 nan 0.000 0.432 133 R N -0.268 119.981 120.500 -0.418 0.000 2.082 133 R HA -0.192 4.423 4.340 0.460 0.000 0.234 133 R C 2.380 178.536 176.300 -0.239 0.000 1.136 133 R CA 1.874 57.733 56.100 -0.402 0.000 0.935 133 R CB -0.938 28.980 30.300 -0.635 0.000 0.842 133 R HN 0.432 nan 8.270 nan 0.000 0.430 134 R N 0.703 121.084 120.500 -0.198 0.000 2.094 134 R HA -0.122 4.494 4.340 0.460 0.000 0.239 134 R C 2.371 178.633 176.300 -0.064 0.000 1.137 134 R CA 1.865 57.903 56.100 -0.104 0.000 0.943 134 R CB -0.380 29.880 30.300 -0.067 0.000 0.850 134 R HN 0.184 nan 8.270 nan 0.000 0.433 135 I N -0.648 119.894 120.570 -0.046 0.000 2.546 135 I HA -0.059 4.387 4.170 0.460 0.000 0.255 135 I C 1.822 177.910 176.117 -0.048 0.000 1.163 135 I CA 1.119 62.414 61.300 -0.009 0.000 1.457 135 I CB -0.040 38.008 38.000 0.079 0.000 1.092 135 I HN 0.716 nan 8.210 nan 0.000 0.434 136 G N 1.422 110.152 108.800 -0.116 0.000 4.024 136 G HA2 -0.231 4.005 3.960 0.460 0.000 0.206 136 G HA3 -0.231 4.005 3.960 0.460 0.000 0.206 136 G C 0.413 175.209 174.900 -0.173 0.000 1.608 136 G CA 0.045 45.077 45.100 -0.112 0.000 1.221 136 G HN 0.473 nan 8.290 nan 0.000 0.623 137 R N -0.777 119.628 120.500 -0.159 0.000 2.710 137 R HA 0.741 5.357 4.340 0.460 0.000 0.270 137 R C -1.442 174.820 176.300 -0.064 0.000 1.021 137 R CA -0.973 55.005 56.100 -0.203 0.000 0.889 137 R CB 0.869 31.114 30.300 -0.091 0.000 1.243 137 R HN 0.312 nan 8.270 nan 0.000 0.464 138 F N 0.691 120.585 119.950 -0.093 0.000 2.470 138 F HA 0.459 5.261 4.527 0.458 0.000 0.329 138 F C 0.749 176.517 175.800 -0.054 0.000 1.072 138 F CA -1.226 56.690 58.000 -0.141 0.000 0.989 138 F CB 1.959 40.771 39.000 -0.314 0.000 1.193 138 F HN 0.720 nan 8.300 nan 0.000 0.481 139 S N 0.226 116.040 115.700 0.189 0.000 2.603 139 S HA 0.174 4.920 4.470 0.460 0.000 0.268 139 S C 0.881 175.542 174.600 0.101 0.000 1.317 139 S CA -0.633 57.626 58.200 0.099 0.000 1.012 139 S CB 0.854 64.085 63.200 0.051 0.000 0.926 139 S HN 0.673 nan 8.310 nan 0.000 0.539 140 E N 1.362 121.610 120.200 0.079 0.000 2.097 140 E HA -0.149 4.476 4.350 0.460 0.000 0.196 140 E C -0.834 175.752 176.600 -0.024 0.000 1.000 140 E CA 1.513 57.991 56.400 0.131 0.000 0.804 140 E CB -1.498 28.319 29.700 0.194 0.000 0.740 140 E HN 0.565 nan 8.360 nan 0.000 0.454 141 P HA -0.174 nan 4.420 nan 0.000 0.215 141 P C 1.172 178.384 177.300 -0.146 0.000 1.153 141 P CA 1.302 64.287 63.100 -0.190 0.000 0.853 141 P CB -0.060 31.540 31.700 -0.167 0.000 0.788 142 H N -0.861 118.078 119.070 -0.218 0.000 2.357 142 H HA -0.050 4.778 4.556 0.452 0.000 0.301 142 H C 1.847 176.982 175.328 -0.322 0.000 1.082 142 H CA 1.091 56.932 56.048 -0.345 0.000 1.342 142 H CB -0.106 29.450 29.762 -0.343 0.000 1.389 142 H HN -0.025 nan 8.280 nan 0.000 0.511 143 A N 1.294 124.158 122.820 0.073 0.000 1.902 143 A HA -0.190 4.405 4.320 0.460 0.000 0.217 143 A C 2.376 180.070 177.584 0.182 0.000 1.181 143 A CA 1.512 53.671 52.037 0.203 0.000 0.623 143 A CB -0.657 18.514 19.000 0.286 0.000 0.818 143 A HN 0.488 nan 8.150 nan 0.000 0.443 144 R N -1.576 118.914 120.500 -0.018 0.000 2.120 144 R HA -0.168 4.448 4.340 0.460 0.000 0.234 144 R C 1.923 178.191 176.300 -0.054 0.000 1.123 144 R CA 1.785 57.723 56.100 -0.271 0.000 0.975 144 R CB -0.463 29.226 30.300 -1.018 0.000 0.866 144 R HN 0.492 nan 8.270 nan 0.000 0.446 145 F N 0.666 120.459 119.950 -0.262 0.000 2.126 145 F HA -0.234 4.586 4.527 0.488 0.000 0.299 145 F C 1.356 177.064 175.800 -0.153 0.000 1.096 145 F CA 1.390 59.212 58.000 -0.298 0.000 1.255 145 F CB -0.407 38.297 39.000 -0.492 0.000 0.997 145 F HN -0.009 nan 8.300 nan 0.000 0.479 146 Y N 0.333 120.556 120.300 -0.129 0.000 2.184 146 Y HA 0.078 4.903 4.550 0.459 0.000 0.290 146 Y C 2.699 178.546 175.900 -0.088 0.000 1.129 146 Y CA 0.573 58.559 58.100 -0.190 0.000 1.144 146 Y CB -1.660 36.807 38.460 0.011 0.000 0.995 146 Y HN 0.132 nan 8.280 nan 0.000 0.513 147 A N 0.439 123.423 122.820 0.273 0.000 1.892 147 A HA -0.211 4.385 4.320 0.460 0.000 0.218 147 A C 2.536 180.318 177.584 0.329 0.000 1.188 147 A CA 2.432 54.687 52.037 0.364 0.000 0.631 147 A CB -1.328 18.034 19.000 0.604 0.000 0.822 147 A HN 0.398 nan 8.150 nan 0.000 0.447 148 A N -0.770 122.228 122.820 0.296 0.000 1.917 148 A HA -0.273 4.323 4.320 0.460 0.000 0.219 148 A C 2.105 179.766 177.584 0.128 0.000 1.182 148 A CA 1.890 54.045 52.037 0.197 0.000 0.633 148 A CB -0.630 18.296 19.000 -0.123 0.000 0.819 148 A HN 0.703 nan 8.150 nan 0.000 0.448 149 Q N -0.951 118.752 119.800 -0.162 0.000 2.167 149 Q HA -0.048 4.568 4.340 0.460 0.000 0.202 149 Q C 1.835 177.722 176.000 -0.188 0.000 0.970 149 Q CA 0.949 56.488 55.803 -0.440 0.000 0.855 149 Q CB -0.162 28.013 28.738 -0.938 0.000 0.911 149 Q HN 0.579 nan 8.270 nan 0.000 0.438 150 I N -0.068 120.422 120.570 -0.133 0.000 2.439 150 I HA -0.165 4.281 4.170 0.460 0.000 0.251 150 I C 2.179 178.136 176.117 -0.267 0.000 1.139 150 I CA 0.853 61.981 61.300 -0.287 0.000 1.438 150 I CB -0.808 37.003 38.000 -0.314 0.000 1.085 150 I HN 0.053 nan 8.210 nan 0.000 0.427 151 V N 1.133 121.092 119.914 0.075 0.000 2.295 151 V HA -0.253 4.143 4.120 0.460 0.000 0.246 151 V C 2.583 178.813 176.094 0.227 0.000 1.049 151 V CA 1.525 63.987 62.300 0.271 0.000 1.024 151 V CB -0.428 31.548 31.823 0.255 0.000 0.648 151 V HN 0.312 nan 8.190 nan 0.000 0.447 152 L N -0.490 120.889 121.223 0.260 0.000 2.083 152 L HA -0.157 4.459 4.340 0.460 0.000 0.209 152 L C 2.544 179.618 176.870 0.339 0.000 1.083 152 L CA 1.862 56.925 54.840 0.370 0.000 0.752 152 L CB -1.102 41.337 42.059 0.633 0.000 0.899 152 L HN 0.385 nan 8.230 nan 0.000 0.433 153 T N -0.335 114.407 114.554 0.313 0.000 2.777 153 T HA -0.099 4.527 4.350 0.460 0.000 0.266 153 T C 1.724 176.453 174.700 0.048 0.000 1.040 153 T CA 1.021 63.220 62.100 0.164 0.000 1.141 153 T CB -0.216 68.767 68.868 0.193 0.000 0.868 153 T HN 0.041 nan 8.240 nan 0.000 0.444 154 F N 1.710 121.538 119.950 -0.204 0.000 2.102 154 F HA 0.023 4.839 4.527 0.482 0.000 0.298 154 F C 2.524 178.029 175.800 -0.492 0.000 1.105 154 F CA 0.444 58.078 58.000 -0.610 0.000 1.239 154 F CB -1.022 37.380 39.000 -0.996 0.000 0.991 154 F HN 0.272 nan 8.300 nan 0.000 0.474 155 E N -0.764 119.505 120.200 0.114 0.000 2.085 155 E HA -0.308 4.318 4.350 0.460 0.000 0.194 155 E C 2.293 178.903 176.600 0.018 0.000 0.994 155 E CA 1.487 57.969 56.400 0.137 0.000 0.801 155 E CB -0.477 29.313 29.700 0.150 0.000 0.743 155 E HN 0.455 nan 8.360 nan 0.000 0.453 156 Y N 1.080 121.251 120.300 -0.215 0.000 2.163 156 Y HA -0.163 4.671 4.550 0.474 0.000 0.288 156 Y C 1.955 177.690 175.900 -0.275 0.000 1.136 156 Y CA 1.544 59.432 58.100 -0.352 0.000 1.147 156 Y CB -0.394 37.494 38.460 -0.953 0.000 0.987 156 Y HN 0.002 nan 8.280 nan 0.000 0.509 157 L N -0.593 120.415 121.223 -0.359 0.000 1.970 157 L HA -0.287 4.329 4.340 0.460 0.000 0.212 157 L C 2.618 179.344 176.870 -0.240 0.000 1.071 157 L CA 1.718 56.344 54.840 -0.356 0.000 0.751 157 L CB -0.959 41.040 42.059 -0.099 0.000 0.889 157 L HN 0.311 nan 8.230 nan 0.000 0.432 158 H N -0.453 118.492 119.070 -0.208 0.000 2.387 158 H HA -0.138 4.699 4.556 0.469 0.000 0.299 158 H C 2.594 177.802 175.328 -0.200 0.000 1.099 158 H CA 1.476 57.415 56.048 -0.182 0.000 1.315 158 H CB -0.689 29.027 29.762 -0.077 0.000 1.380 158 H HN 0.410 nan 8.280 nan 0.000 0.513 159 S N 0.415 116.058 115.700 -0.095 0.000 2.419 159 S HA -0.102 4.643 4.470 0.460 0.000 0.235 159 S C 1.707 176.153 174.600 -0.257 0.000 1.019 159 S CA 0.838 58.949 58.200 -0.149 0.000 0.982 159 S CB -0.323 62.790 63.200 -0.146 0.000 0.789 159 S HN 0.124 nan 8.310 nan 0.000 0.490 160 L N 1.944 122.911 121.223 -0.426 0.000 2.612 160 L HA 0.301 4.917 4.340 0.460 0.000 0.230 160 L C 0.170 176.765 176.870 -0.459 0.000 1.140 160 L CA 0.446 54.940 54.840 -0.578 0.000 0.896 160 L CB -1.002 40.402 42.059 -1.092 0.000 1.065 160 L HN 0.259 nan 8.230 nan 0.000 0.447 161 D N -1.299 118.925 120.400 -0.293 0.000 3.017 161 D HA -0.174 4.742 4.640 0.460 0.000 0.220 161 D C -0.104 176.065 176.300 -0.218 0.000 1.141 161 D CA 0.437 54.301 54.000 -0.226 0.000 0.848 161 D CB -0.941 39.734 40.800 -0.209 0.000 1.102 161 D HN 0.095 nan 8.370 nan 0.000 0.427 162 L N 0.475 121.573 121.223 -0.208 0.000 2.344 162 L HA 0.588 5.204 4.340 0.460 0.000 0.272 162 L C 0.700 177.544 176.870 -0.044 0.000 1.035 162 L CA -0.642 54.126 54.840 -0.119 0.000 0.807 162 L CB 1.313 43.302 42.059 -0.117 0.000 1.237 162 L HN -0.015 nan 8.230 nan 0.000 0.442 163 I N 1.138 121.688 120.570 -0.034 0.000 2.436 163 I HA 0.197 4.642 4.170 0.460 0.000 0.289 163 I C 0.031 176.159 176.117 0.019 0.000 1.010 163 I CA -0.728 60.538 61.300 -0.056 0.000 1.098 163 I CB 1.814 39.752 38.000 -0.104 0.000 1.266 163 I HN 0.527 nan 8.210 nan 0.000 0.434 164 Y N 6.323 126.534 120.300 -0.148 0.000 2.114 164 Y HA -0.034 4.813 4.550 0.494 0.000 0.284 164 Y C 1.648 177.496 175.900 -0.088 0.000 1.119 164 Y CA 1.465 59.463 58.100 -0.171 0.000 1.108 164 Y CB 0.143 38.516 38.460 -0.144 0.000 0.995 164 Y HN 0.601 nan 8.280 nan 0.000 0.491 165 R N -0.840 119.510 120.500 -0.250 0.000 3.728 165 R HA -0.199 4.417 4.340 0.460 0.000 0.478 165 R C -0.572 175.577 176.300 -0.252 0.000 0.932 165 R CA 1.048 57.025 56.100 -0.204 0.000 1.317 165 R CB -2.020 28.238 30.300 -0.071 0.000 1.987 165 R HN 0.405 nan 8.270 nan 0.000 0.509 166 D N 0.406 120.431 120.400 -0.626 0.000 2.940 166 D HA 0.167 5.082 4.640 0.460 0.000 0.366 166 D C -0.980 175.221 176.300 -0.165 0.000 1.446 166 D CA -0.386 53.409 54.000 -0.343 0.000 0.780 166 D CB 0.401 41.027 40.800 -0.291 0.000 1.206 166 D HN 0.047 nan 8.370 nan 0.000 0.454 167 L N 2.264 123.542 121.223 0.092 0.000 2.418 167 L HA 0.296 4.912 4.340 0.460 0.000 0.274 167 L C -0.140 176.595 176.870 -0.225 0.000 1.135 167 L CA 0.788 55.779 54.840 0.251 0.000 0.870 167 L CB -0.168 42.164 42.059 0.456 0.000 1.154 167 L HN 0.160 nan 8.230 nan 0.000 0.462 168 K N 2.975 123.239 120.400 -0.226 0.000 2.625 168 K HA 0.396 4.992 4.320 0.460 0.000 0.284 168 K C -2.839 173.713 176.600 -0.081 0.000 0.984 168 K CA -1.528 54.477 56.287 -0.471 0.000 0.865 168 K CB 0.792 32.953 32.500 -0.564 0.000 1.468 168 K HN 0.015 nan 8.250 nan 0.000 0.407 169 P HA -0.200 nan 4.420 nan 0.000 0.217 169 P C 0.304 177.693 177.300 0.148 0.000 1.148 169 P CA 1.537 64.728 63.100 0.151 0.000 0.834 169 P CB 0.170 32.031 31.700 0.269 0.000 0.783 170 E N -1.404 118.834 120.200 0.064 0.000 2.268 170 E HA -0.096 4.530 4.350 0.460 0.000 0.195 170 E C 1.203 177.828 176.600 0.040 0.000 0.995 170 E CA 0.757 57.152 56.400 -0.008 0.000 0.836 170 E CB -0.546 29.053 29.700 -0.168 0.000 0.763 170 E HN 0.263 nan 8.360 nan 0.000 0.491 171 N N -0.206 118.526 118.700 0.054 0.000 2.236 171 N HA 0.116 5.131 4.740 0.460 0.000 0.196 171 N C -0.633 174.947 175.510 0.117 0.000 1.114 171 N CA 0.183 53.293 53.050 0.101 0.000 0.859 171 N CB 0.630 39.201 38.487 0.140 0.000 0.982 171 N HN 0.114 nan 8.380 nan 0.000 0.493 172 L N 1.405 122.683 121.223 0.091 0.000 2.305 172 L HA 0.485 5.100 4.340 0.460 0.000 0.284 172 L C -0.365 176.549 176.870 0.074 0.000 1.013 172 L CA -0.520 54.357 54.840 0.060 0.000 0.819 172 L CB 1.665 43.722 42.059 -0.002 0.000 1.227 172 L HN -0.252 nan 8.230 nan 0.000 0.417 173 L N 4.157 125.434 121.223 0.091 0.000 2.322 173 L HA 0.530 5.146 4.340 0.460 0.000 0.279 173 L C -0.170 176.737 176.870 0.062 0.000 1.036 173 L CA -0.782 54.121 54.840 0.105 0.000 0.807 173 L CB 2.032 44.187 42.059 0.160 0.000 1.226 173 L HN 0.397 nan 8.230 nan 0.000 0.433 174 I N 1.571 122.175 120.570 0.057 0.000 2.385 174 I HA 0.220 4.666 4.170 0.460 0.000 0.294 174 I C -0.170 175.963 176.117 0.028 0.000 0.988 174 I CA -0.461 60.868 61.300 0.048 0.000 1.265 174 I CB 1.228 39.270 38.000 0.071 0.000 1.388 174 I HN 0.593 nan 8.210 nan 0.000 0.480 175 D N 4.273 124.702 120.400 0.048 0.000 2.478 175 D HA 0.172 5.088 4.640 0.460 0.000 0.263 175 D C 0.617 176.887 176.300 -0.051 0.000 1.153 175 D CA -0.562 53.428 54.000 -0.016 0.000 1.038 175 D CB 0.625 41.439 40.800 0.024 0.000 1.120 175 D HN 0.436 nan 8.370 nan 0.000 0.564 176 Q N -1.227 118.500 119.800 -0.122 0.000 2.197 176 Q HA -0.253 4.363 4.340 0.460 0.000 0.207 176 Q C 1.519 177.510 176.000 -0.016 0.000 0.984 176 Q CA 1.459 57.199 55.803 -0.105 0.000 0.869 176 Q CB -0.091 28.588 28.738 -0.098 0.000 0.906 176 Q HN 0.596 nan 8.270 nan 0.000 0.426 177 Q N -0.996 118.837 119.800 0.056 0.000 2.365 177 Q HA 0.045 4.661 4.340 0.460 0.000 0.203 177 Q C 0.584 176.708 176.000 0.207 0.000 0.929 177 Q CA 0.435 56.327 55.803 0.148 0.000 0.948 177 Q CB 0.347 29.207 28.738 0.205 0.000 1.043 177 Q HN 0.498 nan 8.270 nan 0.000 0.505 178 G N 0.060 108.921 108.800 0.103 0.000 2.162 178 G HA2 -0.311 3.925 3.960 0.460 0.000 0.260 178 G HA3 -0.311 3.925 3.960 0.460 0.000 0.260 178 G C -0.353 174.650 174.900 0.171 0.000 0.976 178 G CA 0.441 45.587 45.100 0.076 0.000 0.655 178 G HN 0.371 nan 8.290 nan 0.000 0.533 179 Y N -0.257 120.173 120.300 0.217 0.000 2.392 179 Y HA 0.661 5.444 4.550 0.389 0.000 0.323 179 Y C 1.167 177.126 175.900 0.099 0.000 1.291 179 Y CA -1.183 57.032 58.100 0.193 0.000 1.345 179 Y CB 0.525 39.095 38.460 0.183 0.000 1.320 179 Y HN 0.018 nan 8.280 nan 0.000 0.518 180 I N 1.795 122.454 120.570 0.147 0.000 2.532 180 I HA 0.176 4.622 4.170 0.460 0.000 0.292 180 I C -0.451 175.773 176.117 0.179 0.000 1.014 180 I CA -0.864 60.463 61.300 0.046 0.000 1.340 180 I CB 0.989 38.915 38.000 -0.124 0.000 1.422 180 I HN 0.482 nan 8.210 nan 0.000 0.528 181 Q N 4.925 124.802 119.800 0.129 0.000 2.337 181 Q HA 0.356 4.971 4.340 0.460 0.000 0.260 181 Q C -1.027 175.059 176.000 0.144 0.000 0.982 181 Q CA -0.575 55.324 55.803 0.160 0.000 0.734 181 Q CB 2.472 31.289 28.738 0.132 0.000 1.272 181 Q HN 0.306 nan 8.270 nan 0.000 0.461 182 V N 3.027 123.040 119.914 0.165 0.000 2.530 182 V HA 0.405 4.801 4.120 0.460 0.000 0.282 182 V C 0.825 177.092 176.094 0.288 0.000 1.048 182 V CA 0.130 62.512 62.300 0.138 0.000 0.997 182 V CB 0.995 32.819 31.823 0.002 0.000 0.987 182 V HN 0.883 nan 8.190 nan 0.000 0.477 183 T N 0.391 115.118 114.554 0.288 0.000 2.807 183 T HA 0.571 5.197 4.350 0.460 0.000 0.277 183 T C -0.367 174.592 174.700 0.430 0.000 1.006 183 T CA -0.560 61.756 62.100 0.360 0.000 1.006 183 T CB 1.503 70.504 68.868 0.222 0.000 1.274 183 T HN 0.615 nan 8.240 nan 0.000 0.569 184 D N -0.198 120.427 120.400 0.375 0.000 3.908 184 D HA -0.155 4.761 4.640 0.460 0.000 0.237 184 D C -0.986 175.499 176.300 0.308 0.000 1.091 184 D CA 0.206 54.353 54.000 0.244 0.000 1.147 184 D CB -1.230 39.605 40.800 0.059 0.000 0.857 184 D HN 0.515 nan 8.370 nan 0.000 0.410 185 F N 0.798 120.814 119.950 0.110 0.000 2.819 185 F HA 0.389 5.173 4.527 0.428 0.000 0.294 185 F C 2.138 177.938 175.800 -0.000 0.000 1.166 185 F CA 0.090 58.175 58.000 0.141 0.000 1.374 185 F CB 0.472 39.598 39.000 0.210 0.000 0.956 185 F HN 0.355 nan 8.300 nan 0.000 0.509 186 G N -0.412 108.351 108.800 -0.063 0.000 2.448 186 G HA2 -0.243 3.993 3.960 0.460 0.000 0.219 186 G HA3 -0.243 3.993 3.960 0.460 0.000 0.219 186 G C 1.143 175.864 174.900 -0.298 0.000 1.127 186 G CA 0.769 45.742 45.100 -0.211 0.000 0.766 186 G HN 0.276 nan 8.290 nan 0.000 0.552 187 F N 0.910 120.771 119.950 -0.150 0.000 2.661 187 F HA 0.581 5.385 4.527 0.462 0.000 0.306 187 F C 1.384 177.069 175.800 -0.192 0.000 1.094 187 F CA -1.417 56.384 58.000 -0.332 0.000 1.254 187 F CB -0.248 38.551 39.000 -0.334 0.000 1.040 187 F HN 0.125 nan 8.300 nan 0.000 0.562 188 A N 1.441 124.301 122.820 0.066 0.000 2.477 188 A HA 0.401 4.996 4.320 0.460 0.000 0.246 188 A C 0.339 178.037 177.584 0.190 0.000 1.078 188 A CA 0.061 52.181 52.037 0.138 0.000 0.770 188 A CB 0.175 19.364 19.000 0.316 0.000 1.011 188 A HN 0.282 nan 8.150 nan 0.000 0.494 189 K N 1.477 121.960 120.400 0.138 0.000 2.501 189 K HA 0.402 4.998 4.320 0.460 0.000 0.252 189 K C -0.752 175.887 176.600 0.065 0.000 0.934 189 K CA -0.666 55.706 56.287 0.141 0.000 0.797 189 K CB 1.638 34.198 32.500 0.101 0.000 1.270 189 K HN 0.768 nan 8.250 nan 0.000 0.431 190 R N 3.368 123.910 120.500 0.070 0.000 2.196 190 R HA 0.359 4.975 4.340 0.460 0.000 0.340 190 R C -1.382 174.883 176.300 -0.059 0.000 1.043 190 R CA -0.357 55.693 56.100 -0.084 0.000 0.883 190 R CB 0.609 30.732 30.300 -0.295 0.000 1.078 190 R HN 0.279 nan 8.270 nan 0.000 0.462 191 V N 4.218 124.072 119.914 -0.101 0.000 2.686 191 V HA 0.343 4.739 4.120 0.460 0.000 0.306 191 V C -0.598 175.422 176.094 -0.124 0.000 1.065 191 V CA -1.051 61.191 62.300 -0.096 0.000 0.894 191 V CB 2.017 33.757 31.823 -0.138 0.000 1.004 191 V HN 0.683 nan 8.190 nan 0.000 0.424 192 K N 2.944 123.286 120.400 -0.096 0.000 2.240 192 K HA 0.709 5.305 4.320 0.460 0.000 0.271 192 K C 0.487 177.028 176.600 -0.100 0.000 1.018 192 K CA 0.445 56.674 56.287 -0.096 0.000 0.874 192 K CB 1.535 33.995 32.500 -0.066 0.000 1.098 192 K HN 1.250 nan 8.250 nan 0.000 0.458 193 G N 2.342 111.065 108.800 -0.128 0.000 2.610 193 G HA2 -0.214 4.022 3.960 0.460 0.000 0.304 193 G HA3 -0.214 4.022 3.960 0.460 0.000 0.304 193 G C -0.847 173.899 174.900 -0.257 0.000 1.309 193 G CA -0.963 44.048 45.100 -0.148 0.000 0.906 193 G HN 0.588 nan 8.290 nan 0.000 0.521 194 R N -0.714 119.574 120.500 -0.353 0.000 2.707 194 R HA 0.652 5.268 4.340 0.460 0.000 0.270 194 R C 0.310 176.042 176.300 -0.947 0.000 1.083 194 R CA 0.505 56.207 56.100 -0.663 0.000 1.182 194 R CB 1.001 30.834 30.300 -0.777 0.000 1.084 194 R HN 0.677 nan 8.270 nan 0.000 0.528 195 T N -0.124 113.684 114.554 -1.245 0.000 2.864 195 T HA 0.511 5.137 4.350 0.460 0.000 0.299 195 T C -1.420 172.540 174.700 -1.233 0.000 1.166 195 T CA -0.655 60.820 62.100 -1.043 0.000 1.007 195 T CB 0.816 69.289 68.868 -0.658 0.000 1.219 195 T HN 0.448 nan 8.240 nan 0.000 0.506 199 C N 1.426 120.555 119.300 -0.285 0.000 3.321 199 C HA 1.038 5.773 4.460 0.460 0.000 0.329 199 C C 0.398 175.129 174.990 -0.432 0.000 1.394 199 C CA 0.196 58.880 59.018 -0.557 0.000 1.291 199 C CB 1.113 28.150 27.740 -1.172 0.000 1.606 199 C HN 1.785 nan 8.230 nan 0.000 0.463 200 G N 0.569 109.155 108.800 -0.357 0.000 2.362 200 G HA2 0.396 4.632 3.960 0.460 0.000 0.517 200 G HA3 0.396 4.632 3.960 0.460 0.000 0.517 200 G C -0.851 174.110 174.900 0.101 0.000 1.256 200 G CA -0.146 44.950 45.100 -0.007 0.000 1.027 200 G HN 1.443 nan 8.290 nan 0.000 0.491 201 T N 2.589 117.230 114.554 0.144 0.000 2.794 201 T HA 0.582 5.208 4.350 0.460 0.000 0.280 201 T C -1.296 173.561 174.700 0.263 0.000 0.987 201 T CA -0.594 61.622 62.100 0.193 0.000 0.993 201 T CB 2.123 71.093 68.868 0.170 0.000 0.939 201 T HN 0.301 nan 8.240 nan 0.000 0.449 202 P HA -0.193 nan 4.420 nan 0.000 0.219 202 P C 1.222 178.713 177.300 0.319 0.000 1.161 202 P CA 1.283 64.590 63.100 0.345 0.000 0.909 202 P CB 0.238 32.045 31.700 0.179 0.000 0.793 203 E N -2.562 117.827 120.200 0.314 0.000 2.204 203 E HA -0.170 4.456 4.350 0.460 0.000 0.195 203 E C 1.065 177.811 176.600 0.244 0.000 0.990 203 E CA 1.077 57.648 56.400 0.286 0.000 0.821 203 E CB -0.570 29.302 29.700 0.286 0.000 0.750 203 E HN 0.465 nan 8.360 nan 0.000 0.477 204 Y N -0.498 119.961 120.300 0.264 0.000 2.555 204 Y HA 0.261 5.090 4.550 0.464 0.000 0.259 204 Y C 0.058 176.127 175.900 0.282 0.000 1.179 204 Y CA -0.360 57.928 58.100 0.313 0.000 1.230 204 Y CB 0.296 38.905 38.460 0.248 0.000 1.146 204 Y HN -0.116 nan 8.280 nan 0.000 0.526 205 L N 1.177 122.562 121.223 0.270 0.000 2.410 205 L HA 0.335 4.951 4.340 0.460 0.000 0.273 205 L C 0.713 177.434 176.870 -0.248 0.000 1.144 205 L CA -0.603 54.241 54.840 0.007 0.000 0.863 205 L CB 0.499 42.529 42.059 -0.050 0.000 1.140 205 L HN 0.135 nan 8.230 nan 0.000 0.463 206 A N 5.811 128.309 122.820 -0.537 0.000 2.351 206 A HA 0.364 4.959 4.320 0.460 0.000 0.257 206 A C -1.574 175.498 177.584 -0.853 0.000 1.087 206 A CA -1.240 50.105 52.037 -1.153 0.000 0.798 206 A CB 0.235 18.751 19.000 -0.806 0.000 1.033 206 A HN 0.595 nan 8.150 nan 0.000 0.488 207 P HA -0.217 nan 4.420 nan 0.000 0.216 207 P C 0.837 177.896 177.300 -0.402 0.000 1.154 207 P CA 1.981 64.737 63.100 -0.573 0.000 0.865 207 P CB 0.099 31.486 31.700 -0.521 0.000 0.789 208 E N -0.747 119.225 120.200 -0.380 0.000 2.085 208 E HA -0.162 4.464 4.350 0.460 0.000 0.194 208 E C 2.011 178.447 176.600 -0.274 0.000 0.994 208 E CA 1.032 57.281 56.400 -0.252 0.000 0.801 208 E CB -0.830 28.758 29.700 -0.187 0.000 0.743 208 E HN 0.276 nan 8.360 nan 0.000 0.453 209 I N 0.712 121.010 120.570 -0.454 0.000 2.133 209 I HA -0.217 4.229 4.170 0.460 0.000 0.238 209 I C 2.553 178.463 176.117 -0.345 0.000 1.074 209 I CA 0.937 61.937 61.300 -0.500 0.000 1.342 209 I CB -0.370 37.211 38.000 -0.698 0.000 1.053 209 I HN 0.151 nan 8.210 nan 0.000 0.404 210 I N 0.883 121.216 120.570 -0.395 0.000 2.423 210 I HA -0.232 4.214 4.170 0.460 0.000 0.254 210 I C 1.872 177.825 176.117 -0.274 0.000 1.151 210 I CA 1.849 62.905 61.300 -0.408 0.000 1.421 210 I CB -0.373 37.318 38.000 -0.514 0.000 1.079 210 I HN 0.131 nan 8.210 nan 0.000 0.431 211 L N 0.577 121.667 121.223 -0.223 0.000 2.599 211 L HA 0.142 4.758 4.340 0.460 0.000 0.230 211 L C 1.032 177.854 176.870 -0.080 0.000 1.141 211 L CA 0.321 55.076 54.840 -0.141 0.000 0.877 211 L CB -0.584 41.398 42.059 -0.129 0.000 1.009 211 L HN 0.300 nan 8.230 nan 0.000 0.447 212 S N 0.429 116.087 115.700 -0.069 0.000 3.614 212 S HA -0.223 4.523 4.470 0.460 0.000 0.360 212 S C 1.222 175.883 174.600 0.102 0.000 1.023 212 S CA 1.331 59.547 58.200 0.027 0.000 1.114 212 S CB -1.036 62.170 63.200 0.011 0.000 0.907 212 S HN 0.734 nan 8.310 nan 0.000 0.470 213 K N 0.656 121.105 120.400 0.082 0.000 2.353 213 K HA 0.482 5.078 4.320 0.460 0.000 0.195 213 K C 0.808 177.494 176.600 0.143 0.000 1.031 213 K CA 0.190 56.545 56.287 0.113 0.000 1.079 213 K CB 0.445 32.966 32.500 0.035 0.000 0.857 213 K HN 0.857 nan 8.250 nan 0.000 0.535 214 G N 1.375 110.215 108.800 0.067 0.000 3.055 214 G HA2 -0.113 4.123 3.960 0.460 0.000 0.686 214 G HA3 -0.113 4.123 3.960 0.460 0.000 0.686 214 G C -0.922 173.837 174.900 -0.234 0.000 1.087 214 G CA -0.424 44.404 45.100 -0.453 0.000 0.779 214 G HN 0.392 nan 8.290 nan 0.000 0.599 215 Y N 0.366 120.373 120.300 -0.487 0.000 2.715 215 Y HA 0.873 5.697 4.550 0.458 0.000 0.331 215 Y C 0.003 175.711 175.900 -0.321 0.000 1.197 215 Y CA -1.064 56.842 58.100 -0.325 0.000 1.079 215 Y CB 0.738 39.048 38.460 -0.251 0.000 1.298 215 Y HN 0.954 nan 8.280 nan 0.000 0.477 216 N N -0.732 117.906 118.700 -0.103 0.000 3.550 216 N HA 0.316 5.332 4.740 0.460 0.000 0.357 216 N C 0.292 175.733 175.510 -0.115 0.000 1.585 216 N CA -0.672 52.269 53.050 -0.182 0.000 0.651 216 N CB 0.179 38.569 38.487 -0.162 0.000 2.273 216 N HN 0.426 nan 8.380 nan 0.000 0.631 217 K N -0.153 120.111 120.400 -0.227 0.000 2.147 217 K HA 0.067 4.663 4.320 0.460 0.000 0.205 217 K C 1.738 178.233 176.600 -0.175 0.000 1.049 217 K CA 1.300 57.330 56.287 -0.428 0.000 0.936 217 K CB -0.911 31.169 32.500 -0.701 0.000 0.722 217 K HN 0.623 nan 8.250 nan 0.000 0.446 218 A N 1.793 124.649 122.820 0.061 0.000 2.084 218 A HA -0.157 4.439 4.320 0.460 0.000 0.221 218 A C 2.383 180.093 177.584 0.210 0.000 1.161 218 A CA 1.892 54.081 52.037 0.254 0.000 0.653 218 A CB -0.900 18.221 19.000 0.202 0.000 0.802 218 A HN 0.199 nan 8.150 nan 0.000 0.457 219 V N -2.421 117.536 119.914 0.071 0.000 2.515 219 V HA -0.178 4.218 4.120 0.460 0.000 0.250 219 V C 1.742 177.891 176.094 0.091 0.000 1.058 219 V CA 2.246 64.567 62.300 0.035 0.000 1.064 219 V CB -0.799 30.943 31.823 -0.135 0.000 0.675 219 V HN 0.363 nan 8.190 nan 0.000 0.461 220 D N -0.236 120.108 120.400 -0.093 0.000 2.219 220 D HA -0.107 4.809 4.640 0.460 0.000 0.205 220 D C 1.744 177.990 176.300 -0.089 0.000 0.970 220 D CA 1.496 55.302 54.000 -0.322 0.000 0.851 220 D CB -0.264 39.995 40.800 -0.903 0.000 0.943 220 D HN 0.753 nan 8.370 nan 0.000 0.488 221 W N -0.161 121.298 121.300 0.264 0.000 2.658 221 W HA 0.031 4.968 4.660 0.462 0.000 0.263 221 W C 2.267 179.009 176.519 0.373 0.000 1.274 221 W CA -0.572 56.986 57.345 0.355 0.000 1.343 221 W CB -0.237 29.407 29.460 0.306 0.000 1.106 221 W HN 0.035 nan 8.180 nan 0.000 0.615 222 W N 1.426 122.942 121.300 0.360 0.000 2.407 222 W HA -0.150 4.784 4.660 0.458 0.000 0.305 222 W C 2.031 178.722 176.519 0.287 0.000 1.196 222 W CA 2.217 59.723 57.345 0.267 0.000 1.311 222 W CB -0.877 28.679 29.460 0.161 0.000 1.135 222 W HN -0.114 nan 8.180 nan 0.000 0.514 223 A N 1.213 124.379 122.820 0.577 0.000 1.940 223 A HA -0.251 4.345 4.320 0.460 0.000 0.219 223 A C 1.986 179.869 177.584 0.498 0.000 1.176 223 A CA 1.950 54.331 52.037 0.574 0.000 0.631 223 A CB -1.214 18.115 19.000 0.548 0.000 0.814 223 A HN 0.364 nan 8.150 nan 0.000 0.446 224 L N 0.168 121.690 121.223 0.499 0.000 2.017 224 L HA -0.049 4.566 4.340 0.460 0.000 0.208 224 L C 2.439 179.495 176.870 0.310 0.000 1.073 224 L CA 2.447 57.561 54.840 0.456 0.000 0.745 224 L CB -1.272 41.144 42.059 0.595 0.000 0.894 224 L HN 0.309 nan 8.230 nan 0.000 0.432 225 G N -0.977 107.951 108.800 0.214 0.000 2.476 225 G HA2 -0.249 3.987 3.960 0.460 0.000 0.218 225 G HA3 -0.249 3.987 3.960 0.460 0.000 0.218 225 G C 1.546 176.444 174.900 -0.004 0.000 1.164 225 G CA 1.305 46.429 45.100 0.041 0.000 0.768 225 G HN 0.366 nan 8.290 nan 0.000 0.560 226 V N 0.566 120.431 119.914 -0.080 0.000 2.407 226 V HA -0.141 4.255 4.120 0.460 0.000 0.248 226 V C 2.671 178.796 176.094 0.051 0.000 1.055 226 V CA 1.649 63.840 62.300 -0.181 0.000 1.049 226 V CB -0.490 31.078 31.823 -0.425 0.000 0.662 226 V HN 0.350 nan 8.190 nan 0.000 0.455 227 L N -0.033 121.381 121.223 0.319 0.000 1.976 227 L HA -0.134 4.482 4.340 0.460 0.000 0.209 227 L C 2.239 179.264 176.870 0.259 0.000 1.071 227 L CA 1.948 57.024 54.840 0.393 0.000 0.746 227 L CB -0.444 41.846 42.059 0.384 0.000 0.890 227 L HN 0.179 nan 8.230 nan 0.000 0.432 228 I N -1.479 119.217 120.570 0.210 0.000 2.185 228 I HA -0.382 4.064 4.170 0.460 0.000 0.246 228 I C 2.363 178.516 176.117 0.060 0.000 1.088 228 I CA 1.767 63.142 61.300 0.125 0.000 1.347 228 I CB -0.487 37.516 38.000 0.006 0.000 1.041 228 I HN 0.398 nan 8.210 nan 0.000 0.415 229 Y N 1.440 121.722 120.300 -0.030 0.000 2.163 229 Y HA -0.270 4.554 4.550 0.457 0.000 0.288 229 Y C 2.547 178.471 175.900 0.041 0.000 1.136 229 Y CA 2.000 60.127 58.100 0.045 0.000 1.147 229 Y CB -0.419 38.067 38.460 0.043 0.000 0.987 229 Y HN 0.199 nan 8.280 nan 0.000 0.509 230 E N -0.399 120.001 120.200 0.333 0.000 2.110 230 E HA -0.224 4.402 4.350 0.460 0.000 0.193 230 E C 2.125 178.749 176.600 0.040 0.000 0.988 230 E CA 1.672 58.186 56.400 0.191 0.000 0.804 230 E CB -0.187 29.629 29.700 0.193 0.000 0.745 230 E HN 0.538 nan 8.360 nan 0.000 0.458 231 M N -0.024 119.608 119.600 0.054 0.000 2.099 231 M HA -0.100 4.656 4.480 0.460 0.000 0.262 231 M C 2.452 178.713 176.300 -0.065 0.000 1.067 231 M CA 1.563 56.831 55.300 -0.054 0.000 1.124 231 M CB -0.129 32.587 32.600 0.194 0.000 1.353 231 M HN 0.217 nan 8.290 nan 0.000 0.410 232 A N -0.228 122.589 122.820 -0.005 0.000 2.016 232 A HA 0.194 4.790 4.320 0.460 0.000 0.217 232 A C 2.220 179.937 177.584 0.223 0.000 1.162 232 A CA 1.518 53.559 52.037 0.006 0.000 0.662 232 A CB -0.496 18.286 19.000 -0.364 0.000 0.812 232 A HN 0.480 nan 8.150 nan 0.000 0.450 233 A N -2.355 120.533 122.820 0.114 0.000 1.973 233 A HA 0.440 5.036 4.320 0.460 0.000 0.210 233 A C 1.893 179.292 177.584 -0.309 0.000 1.200 233 A CA 1.350 53.294 52.037 -0.155 0.000 0.707 233 A CB -0.372 18.177 19.000 -0.752 0.000 0.862 233 A HN 1.726 nan 8.150 nan 0.000 0.461 234 G N -2.468 106.185 108.800 -0.246 0.000 2.195 234 G HA2 -0.184 4.052 3.960 0.460 0.000 0.224 234 G HA3 -0.184 4.052 3.960 0.460 0.000 0.224 234 G C 0.053 174.917 174.900 -0.060 0.000 0.990 234 G CA 0.537 45.538 45.100 -0.164 0.000 0.639 234 G HN 1.620 nan 8.290 nan 0.000 0.514 235 Y N -2.272 118.055 120.300 0.044 0.000 2.609 235 Y HA 0.761 5.588 4.550 0.462 0.000 0.336 235 Y C -3.115 172.877 175.900 0.154 0.000 1.129 235 Y CA -3.346 54.752 58.100 -0.003 0.000 1.040 235 Y CB 0.248 38.619 38.460 -0.148 0.000 1.310 235 Y HN 0.045 nan 8.280 nan 0.000 0.460 236 P HA 0.147 nan 4.420 nan 0.000 0.269 236 P C -1.971 175.286 177.300 -0.072 0.000 1.209 236 P CA -1.130 62.024 63.100 0.091 0.000 0.776 236 P CB 0.727 32.510 31.700 0.137 0.000 0.876 237 P HA -0.067 nan 4.420 nan 0.000 0.220 237 P C -0.407 176.292 177.300 -1.001 0.000 1.148 237 P CA 1.464 63.735 63.100 -1.382 0.000 0.803 237 P CB 0.112 30.585 31.700 -2.045 0.000 0.782 238 F N 1.159 121.028 119.950 -0.136 0.000 2.539 238 F HA 0.478 5.280 4.527 0.458 0.000 0.328 238 F C -0.129 175.679 175.800 0.012 0.000 1.148 238 F CA -1.358 56.577 58.000 -0.108 0.000 0.940 238 F CB 1.187 40.154 39.000 -0.055 0.000 1.194 238 F HN -0.219 nan 8.300 nan 0.000 0.438 239 F N 0.874 120.868 119.950 0.074 0.000 2.608 239 F HA 0.994 5.797 4.527 0.460 0.000 0.309 239 F C -0.891 174.915 175.800 0.010 0.000 1.103 239 F CA -1.331 56.695 58.000 0.043 0.000 0.954 239 F CB 1.098 40.120 39.000 0.036 0.000 1.267 239 F HN 0.673 nan 8.300 nan 0.000 0.444 240 A N 1.831 124.730 122.820 0.131 0.000 2.583 240 A HA 0.621 5.217 4.320 0.460 0.000 0.299 240 A C -0.628 177.021 177.584 0.107 0.000 1.258 240 A CA -0.399 51.661 52.037 0.039 0.000 0.682 240 A CB 0.822 19.794 19.000 -0.047 0.000 1.332 240 A HN 0.719 nan 8.150 nan 0.000 0.485 241 D N -0.270 120.158 120.400 0.046 0.000 2.392 241 D HA 0.120 5.036 4.640 0.460 0.000 0.206 241 D C -0.049 176.257 176.300 0.009 0.000 1.046 241 D CA 0.790 54.816 54.000 0.044 0.000 0.865 241 D CB 0.538 41.362 40.800 0.039 0.000 0.969 241 D HN 0.554 nan 8.370 nan 0.000 0.509 242 Q N -0.417 119.366 119.800 -0.028 0.000 2.285 242 Q HA 0.355 4.971 4.340 0.460 0.000 0.269 242 Q C -2.685 173.225 176.000 -0.149 0.000 1.030 242 Q CA -1.667 54.100 55.803 -0.059 0.000 0.788 242 Q CB 2.691 31.406 28.738 -0.038 0.000 1.266 242 Q HN -0.329 nan 8.270 nan 0.000 0.438 243 P HA -0.308 nan 4.420 nan 0.000 0.226 243 P C 1.404 178.160 177.300 -0.908 0.000 1.154 243 P CA 2.635 65.381 63.100 -0.591 0.000 0.901 243 P CB -0.146 31.308 31.700 -0.410 0.000 0.788 244 I N -2.658 117.681 120.570 -0.385 0.000 2.264 244 I HA -0.309 4.137 4.170 0.460 0.000 0.248 244 I C 1.976 178.018 176.117 -0.124 0.000 1.111 244 I CA 1.742 62.963 61.300 -0.132 0.000 1.382 244 I CB -1.230 36.767 38.000 -0.005 0.000 1.060 244 I HN 0.022 nan 8.210 nan 0.000 0.418 245 Q N 1.394 121.108 119.800 -0.144 0.000 2.119 245 Q HA -0.062 4.554 4.340 0.460 0.000 0.201 245 Q C 2.421 178.356 176.000 -0.108 0.000 0.972 245 Q CA 1.677 57.422 55.803 -0.097 0.000 0.847 245 Q CB -0.212 28.477 28.738 -0.081 0.000 0.903 245 Q HN 0.628 nan 8.270 nan 0.000 0.433 246 I N -0.204 120.250 120.570 -0.192 0.000 2.202 246 I HA -0.262 4.184 4.170 0.460 0.000 0.242 246 I C 1.830 177.910 176.117 -0.063 0.000 1.091 246 I CA 1.084 62.301 61.300 -0.139 0.000 1.368 246 I CB -0.388 37.479 38.000 -0.220 0.000 1.058 246 I HN 0.159 nan 8.210 nan 0.000 0.410 247 Y N 1.164 121.428 120.300 -0.060 0.000 2.256 247 Y HA -0.223 4.602 4.550 0.458 0.000 0.288 247 Y C 2.543 178.369 175.900 -0.124 0.000 1.155 247 Y CA 0.827 58.863 58.100 -0.107 0.000 1.203 247 Y CB -1.062 37.349 38.460 -0.082 0.000 0.980 247 Y HN 0.262 nan 8.280 nan 0.000 0.530 248 E N 0.302 120.534 120.200 0.054 0.000 2.051 248 E HA -0.196 4.429 4.350 0.460 0.000 0.192 248 E C 2.086 178.664 176.600 -0.035 0.000 0.991 248 E CA 1.425 57.825 56.400 -0.000 0.000 0.799 248 E CB 0.006 29.699 29.700 -0.012 0.000 0.748 248 E HN 0.432 nan 8.360 nan 0.000 0.449 249 K N 0.189 120.566 120.400 -0.039 0.000 2.057 249 K HA -0.128 4.468 4.320 0.460 0.000 0.207 249 K C 2.189 178.681 176.600 -0.180 0.000 1.049 249 K CA 1.140 57.420 56.287 -0.012 0.000 0.931 249 K CB -0.169 32.404 32.500 0.120 0.000 0.714 249 K HN 0.182 nan 8.250 nan 0.000 0.440 250 I N 1.368 121.671 120.570 -0.445 0.000 2.208 250 I HA -0.265 4.181 4.170 0.460 0.000 0.245 250 I C 2.408 178.312 176.117 -0.355 0.000 1.097 250 I CA 1.277 62.124 61.300 -0.755 0.000 1.363 250 I CB -0.521 37.170 38.000 -0.516 0.000 1.051 250 I HN 0.023 nan 8.210 nan 0.000 0.413 251 V N -1.736 118.048 119.914 -0.218 0.000 2.871 251 V HA -0.120 4.276 4.120 0.460 0.000 0.256 251 V C 2.558 178.605 176.094 -0.078 0.000 1.082 251 V CA 1.374 63.581 62.300 -0.154 0.000 1.105 251 V CB -0.840 30.907 31.823 -0.127 0.000 0.713 251 V HN 0.522 nan 8.190 nan 0.000 0.473 252 S N 1.747 117.414 115.700 -0.055 0.000 2.420 252 S HA -0.035 4.710 4.470 0.460 0.000 0.237 252 S C 1.903 176.517 174.600 0.024 0.000 1.023 252 S CA 1.636 59.830 58.200 -0.010 0.000 0.991 252 S CB -1.286 61.918 63.200 0.006 0.000 0.792 252 S HN 2.162 nan 8.310 nan 0.000 0.488 253 G N 0.883 109.717 108.800 0.057 0.000 2.246 253 G HA2 -0.235 4.001 3.960 0.460 0.000 0.273 253 G HA3 -0.235 4.001 3.960 0.460 0.000 0.273 253 G C -0.245 174.715 174.900 0.099 0.000 1.055 253 G CA 0.420 45.582 45.100 0.103 0.000 0.851 253 G HN 0.689 nan 8.290 nan 0.000 0.500 254 K N -0.556 119.915 120.400 0.119 0.000 2.471 254 K HA 0.646 5.242 4.320 0.460 0.000 0.252 254 K C -0.645 175.985 176.600 0.050 0.000 0.938 254 K CA -0.841 55.479 56.287 0.056 0.000 0.796 254 K CB 3.124 35.638 32.500 0.022 0.000 1.161 254 K HN 0.118 nan 8.250 nan 0.000 0.425 255 V N 2.874 122.722 119.914 -0.110 0.000 2.841 255 V HA 0.512 4.908 4.120 0.460 0.000 0.310 255 V C -0.743 175.055 176.094 -0.493 0.000 1.090 255 V CA -1.159 60.938 62.300 -0.337 0.000 0.930 255 V CB 2.013 33.546 31.823 -0.483 0.000 1.014 255 V HN 0.662 nan 8.190 nan 0.000 0.425 256 R N 2.684 122.901 120.500 -0.472 0.000 2.514 256 R HA 0.659 5.275 4.340 0.460 0.000 0.301 256 R C -1.491 174.547 176.300 -0.438 0.000 0.962 256 R CA -0.494 55.372 56.100 -0.389 0.000 0.882 256 R CB 1.499 31.685 30.300 -0.190 0.000 1.143 256 R HN 0.520 nan 8.270 nan 0.000 0.452 257 F N 2.130 121.994 119.950 -0.144 0.000 2.443 257 F HA 0.434 5.236 4.527 0.459 0.000 0.335 257 F C -1.553 173.899 175.800 -0.580 0.000 1.104 257 F CA -2.638 55.125 58.000 -0.395 0.000 1.013 257 F CB 0.728 39.540 39.000 -0.313 0.000 1.136 257 F HN 0.241 nan 8.300 nan 0.000 0.470 258 P HA 0.015 nan 4.420 nan 0.000 0.267 258 P C 0.576 177.516 177.300 -0.601 0.000 1.200 258 P CA 0.135 62.773 63.100 -0.769 0.000 0.772 258 P CB 0.569 31.465 31.700 -1.340 0.000 0.855 259 S N 0.933 116.463 115.700 -0.284 0.000 2.537 259 S HA -0.192 4.554 4.470 0.460 0.000 0.240 259 S C 1.160 175.737 174.600 -0.039 0.000 0.981 259 S CA 1.199 59.332 58.200 -0.112 0.000 0.948 259 S CB -1.228 61.961 63.200 -0.019 0.000 0.759 259 S HN 0.693 nan 8.310 nan 0.000 0.531 260 H N -1.997 117.075 119.070 0.003 0.000 2.622 260 H HA 0.454 5.285 4.556 0.459 0.000 0.269 260 H C -0.153 175.291 175.328 0.193 0.000 0.977 260 H CA -0.892 55.204 56.048 0.079 0.000 1.179 260 H CB -0.429 29.380 29.762 0.078 0.000 1.458 260 H HN 0.244 nan 8.280 nan 0.000 0.531 261 F N 3.188 122.968 119.950 -0.284 0.000 2.538 261 F HA 0.147 4.951 4.527 0.462 0.000 0.371 261 F C 1.135 176.834 175.800 -0.168 0.000 1.087 261 F CA -0.872 56.976 58.000 -0.252 0.000 1.250 261 F CB 0.507 39.246 39.000 -0.435 0.000 1.110 261 F HN 0.305 nan 8.300 nan 0.000 0.570 262 S N 1.397 117.102 115.700 0.009 0.000 2.589 262 S HA 0.106 4.852 4.470 0.460 0.000 0.265 262 S C 1.209 175.767 174.600 -0.070 0.000 1.342 262 S CA -0.168 58.032 58.200 -0.000 0.000 1.005 262 S CB 0.822 64.052 63.200 0.050 0.000 0.909 262 S HN 0.624 nan 8.310 nan 0.000 0.555 263 S N 1.027 116.706 115.700 -0.034 0.000 2.359 263 S HA -0.169 4.577 4.470 0.460 0.000 0.224 263 S C 1.182 175.744 174.600 -0.063 0.000 1.035 263 S CA 1.310 59.480 58.200 -0.050 0.000 1.018 263 S CB -0.890 62.303 63.200 -0.011 0.000 0.876 263 S HN 0.807 nan 8.310 nan 0.000 0.448 264 D N 1.221 121.623 120.400 0.004 0.000 2.178 264 D HA 0.000 4.916 4.640 0.460 0.000 0.201 264 D C 1.847 178.084 176.300 -0.105 0.000 0.980 264 D CA 0.600 54.656 54.000 0.094 0.000 0.842 264 D CB -0.335 40.619 40.800 0.257 0.000 0.948 264 D HN 0.296 nan 8.370 nan 0.000 0.472 265 L N 1.380 122.375 121.223 -0.380 0.000 2.044 265 L HA -0.065 4.551 4.340 0.460 0.000 0.205 265 L C 1.940 178.377 176.870 -0.721 0.000 1.075 265 L CA 1.662 55.977 54.840 -0.875 0.000 0.747 265 L CB -0.377 41.098 42.059 -0.973 0.000 0.903 265 L HN -0.206 nan 8.230 nan 0.000 0.435 266 K N -0.343 119.699 120.400 -0.596 0.000 2.103 266 K HA -0.216 4.380 4.320 0.460 0.000 0.207 266 K C 1.798 178.052 176.600 -0.576 0.000 1.048 266 K CA 1.711 57.474 56.287 -0.873 0.000 0.930 266 K CB -0.356 31.761 32.500 -0.639 0.000 0.716 266 K HN 0.644 nan 8.250 nan 0.000 0.444 267 D N 0.782 120.999 120.400 -0.305 0.000 2.271 267 D HA -0.123 4.793 4.640 0.460 0.000 0.206 267 D C 1.941 178.109 176.300 -0.219 0.000 0.967 267 D CA 0.337 54.246 54.000 -0.152 0.000 0.867 267 D CB 0.053 40.846 40.800 -0.012 0.000 0.960 267 D HN 0.109 nan 8.370 nan 0.000 0.509 268 L N 0.435 121.417 121.223 -0.402 0.000 2.017 268 L HA -0.156 4.459 4.340 0.460 0.000 0.208 268 L C 2.305 178.900 176.870 -0.458 0.000 1.073 268 L CA 1.055 55.454 54.840 -0.734 0.000 0.745 268 L CB -0.497 40.936 42.059 -1.043 0.000 0.894 268 L HN 0.064 nan 8.230 nan 0.000 0.432 269 L N 0.332 121.308 121.223 -0.410 0.000 2.083 269 L HA -0.154 4.462 4.340 0.460 0.000 0.209 269 L C 2.832 179.672 176.870 -0.049 0.000 1.083 269 L CA 1.574 56.298 54.840 -0.193 0.000 0.752 269 L CB -0.967 41.023 42.059 -0.114 0.000 0.899 269 L HN 0.245 nan 8.230 nan 0.000 0.433 270 R N -0.817 119.658 120.500 -0.041 0.000 2.152 270 R HA -0.129 4.487 4.340 0.460 0.000 0.232 270 R C 1.829 178.076 176.300 -0.087 0.000 1.117 270 R CA 1.383 57.506 56.100 0.039 0.000 0.981 270 R CB -0.269 30.061 30.300 0.050 0.000 0.870 270 R HN 0.543 nan 8.270 nan 0.000 0.451 271 N N -0.402 118.134 118.700 -0.273 0.000 2.290 271 N HA -0.069 4.947 4.740 0.460 0.000 0.179 271 N C 1.206 176.614 175.510 -0.170 0.000 1.016 271 N CA 0.312 53.093 53.050 -0.448 0.000 0.871 271 N CB 0.138 37.775 38.487 -1.417 0.000 0.987 271 N HN -0.028 nan 8.380 nan 0.000 0.431 272 L N 0.672 121.837 121.223 -0.097 0.000 2.109 272 L HA 0.089 4.705 4.340 0.460 0.000 0.207 272 L C 0.952 177.852 176.870 0.051 0.000 1.086 272 L CA 1.315 56.206 54.840 0.086 0.000 0.760 272 L CB -0.478 41.635 42.059 0.091 0.000 0.910 272 L HN 0.235 nan 8.230 nan 0.000 0.437 273 L N 0.052 121.210 121.223 -0.108 0.000 2.888 273 L HA 0.129 4.745 4.340 0.460 0.000 0.237 273 L C 0.293 177.221 176.870 0.097 0.000 1.288 273 L CA -0.288 54.332 54.840 -0.366 0.000 1.110 273 L CB -0.375 41.414 42.059 -0.449 0.000 1.441 273 L HN 0.180 nan 8.230 nan 0.000 0.474 274 Q N 0.250 120.208 119.800 0.263 0.000 2.344 274 Q HA 0.091 4.707 4.340 0.460 0.000 0.253 274 Q C 0.798 177.042 176.000 0.407 0.000 1.050 274 Q CA 0.128 56.099 55.803 0.280 0.000 0.912 274 Q CB 1.328 30.175 28.738 0.181 0.000 1.258 274 Q HN 0.172 nan 8.270 nan 0.000 0.443 275 V N 2.920 123.055 119.914 0.368 0.000 2.380 275 V HA -0.195 4.201 4.120 0.460 0.000 0.251 275 V C 0.678 176.822 176.094 0.083 0.000 1.063 275 V CA 2.008 64.422 62.300 0.190 0.000 1.055 275 V CB -0.445 31.442 31.823 0.106 0.000 0.657 275 V HN 0.809 nan 8.190 nan 0.000 0.455 276 D N 1.656 122.118 120.400 0.103 0.000 2.435 276 D HA 0.070 4.986 4.640 0.460 0.000 0.230 276 D C 1.105 177.460 176.300 0.093 0.000 1.215 276 D CA -0.324 53.719 54.000 0.072 0.000 0.947 276 D CB 0.358 41.199 40.800 0.068 0.000 1.048 276 D HN 0.223 nan 8.370 nan 0.000 0.512 277 L N 2.631 123.899 121.223 0.074 0.000 2.834 277 L HA 0.052 4.668 4.340 0.460 0.000 0.252 277 L C 0.668 177.590 176.870 0.086 0.000 1.152 277 L CA 0.828 55.726 54.840 0.096 0.000 0.898 277 L CB -2.106 39.997 42.059 0.073 0.000 1.078 277 L HN 0.345 nan 8.230 nan 0.000 0.439 278 T N -4.882 109.718 114.554 0.076 0.000 3.040 278 T HA 0.246 4.872 4.350 0.460 0.000 0.266 278 T C 1.217 175.965 174.700 0.081 0.000 1.005 278 T CA -0.253 61.886 62.100 0.065 0.000 0.906 278 T CB 0.338 69.233 68.868 0.045 0.000 1.082 278 T HN 0.395 nan 8.240 nan 0.000 0.531 279 K N 0.321 120.784 120.400 0.105 0.000 2.477 279 K HA 0.277 4.873 4.320 0.460 0.000 0.208 279 K C 0.598 177.302 176.600 0.173 0.000 1.117 279 K CA -0.385 55.975 56.287 0.123 0.000 1.039 279 K CB 1.043 33.603 32.500 0.100 0.000 0.937 279 K HN 0.108 nan 8.250 nan 0.000 0.570 280 R N 1.615 122.226 120.500 0.185 0.000 2.248 280 R HA 0.098 4.714 4.340 0.460 0.000 0.328 280 R C -0.763 175.711 176.300 0.290 0.000 1.067 280 R CA -0.425 55.820 56.100 0.242 0.000 0.924 280 R CB 0.148 30.607 30.300 0.265 0.000 1.013 280 R HN -0.206 nan 8.270 nan 0.000 0.454 281 F N 3.602 123.575 119.950 0.038 0.000 2.548 281 F HA -0.017 4.784 4.527 0.458 0.000 0.403 281 F C 1.647 177.308 175.800 -0.233 0.000 1.004 281 F CA 1.995 59.958 58.000 -0.062 0.000 1.177 281 F CB 0.457 39.435 39.000 -0.035 0.000 0.974 281 F HN 0.929 nan 8.300 nan 0.000 0.541 282 G N 3.231 111.813 108.800 -0.364 0.000 2.238 282 G HA2 -0.332 3.904 3.960 0.460 0.000 0.217 282 G HA3 -0.332 3.904 3.960 0.460 0.000 0.217 282 G C 0.829 175.593 174.900 -0.227 0.000 0.996 282 G CA 0.269 44.867 45.100 -0.836 0.000 0.632 282 G HN 0.652 nan 8.290 nan 0.000 0.503 283 N N -0.111 118.578 118.700 -0.018 0.000 2.177 283 N HA 0.419 5.435 4.740 0.460 0.000 0.218 283 N C 0.984 176.510 175.510 0.028 0.000 1.182 283 N CA -0.151 52.939 53.050 0.066 0.000 0.882 283 N CB 0.147 38.712 38.487 0.131 0.000 1.052 283 N HN 0.477 nan 8.380 nan 0.000 0.519 284 L N 0.554 121.768 121.223 -0.014 0.000 2.642 284 L HA 0.238 4.854 4.340 0.460 0.000 0.229 284 L C 1.965 178.812 176.870 -0.037 0.000 1.179 284 L CA -0.720 54.112 54.840 -0.013 0.000 0.834 284 L CB 0.193 42.239 42.059 -0.022 0.000 1.515 284 L HN 0.094 nan 8.230 nan 0.000 0.512 285 K N -0.185 120.195 120.400 -0.032 0.000 2.057 285 K HA -0.174 4.422 4.320 0.460 0.000 0.207 285 K C 0.886 177.451 176.600 -0.059 0.000 1.049 285 K CA 1.820 58.086 56.287 -0.034 0.000 0.931 285 K CB -0.592 31.894 32.500 -0.023 0.000 0.714 285 K HN 0.519 nan 8.250 nan 0.000 0.440 286 D N 1.240 121.584 120.400 -0.093 0.000 2.349 286 D HA 0.073 4.989 4.640 0.460 0.000 0.224 286 D C 1.058 177.266 176.300 -0.153 0.000 1.029 286 D CA 0.890 54.818 54.000 -0.120 0.000 0.879 286 D CB 0.232 40.949 40.800 -0.138 0.000 0.906 286 D HN 0.482 nan 8.370 nan 0.000 0.528 287 G N 1.320 110.028 108.800 -0.155 0.000 2.596 287 G HA2 -0.404 3.832 3.960 0.460 0.000 0.295 287 G HA3 -0.404 3.832 3.960 0.460 0.000 0.295 287 G C 1.145 175.860 174.900 -0.308 0.000 1.240 287 G CA 0.351 45.349 45.100 -0.170 0.000 0.985 287 G HN 0.282 nan 8.290 nan 0.000 0.555 288 V N 1.599 121.353 119.914 -0.266 0.000 2.688 288 V HA -0.156 4.240 4.120 0.460 0.000 0.256 288 V C 2.536 178.411 176.094 -0.366 0.000 1.084 288 V CA 2.934 65.007 62.300 -0.379 0.000 1.103 288 V CB -0.685 31.052 31.823 -0.144 0.000 0.688 288 V HN 0.642 nan 8.190 nan 0.000 0.480 289 N N 0.481 119.009 118.700 -0.286 0.000 2.289 289 N HA -0.147 4.868 4.740 0.460 0.000 0.184 289 N C 1.418 176.769 175.510 -0.265 0.000 1.016 289 N CA 1.656 54.551 53.050 -0.257 0.000 0.872 289 N CB -0.397 37.981 38.487 -0.182 0.000 0.973 289 N HN 0.558 nan 8.380 nan 0.000 0.433 290 D N 0.674 120.841 120.400 -0.390 0.000 2.263 290 D HA -0.031 4.885 4.640 0.460 0.000 0.208 290 D C 1.942 177.939 176.300 -0.506 0.000 0.971 290 D CA 0.493 54.137 54.000 -0.595 0.000 0.867 290 D CB 0.139 40.313 40.800 -1.045 0.000 0.929 290 D HN 0.383 nan 8.370 nan 0.000 0.492 291 I N 0.111 120.484 120.570 -0.329 0.000 2.512 291 I HA -0.089 4.357 4.170 0.460 0.000 0.247 291 I C 2.168 178.363 176.117 0.129 0.000 1.094 291 I CA 0.373 61.676 61.300 0.006 0.000 1.427 291 I CB 0.020 37.936 38.000 -0.140 0.000 1.149 291 I HN -0.231 nan 8.210 nan 0.000 0.438 292 K N 0.929 121.216 120.400 -0.189 0.000 2.152 292 K HA -0.112 4.484 4.320 0.460 0.000 0.206 292 K C 1.196 177.914 176.600 0.197 0.000 1.048 292 K CA 1.176 57.291 56.287 -0.287 0.000 0.933 292 K CB -0.101 31.895 32.500 -0.840 0.000 0.721 292 K HN 0.240 nan 8.250 nan 0.000 0.447 293 N N 0.155 118.936 118.700 0.135 0.000 2.270 293 N HA -0.070 4.946 4.740 0.460 0.000 0.198 293 N C -0.193 175.483 175.510 0.277 0.000 1.117 293 N CA 0.171 53.336 53.050 0.191 0.000 0.845 293 N CB 0.095 38.618 38.487 0.061 0.000 0.980 293 N HN 0.251 nan 8.380 nan 0.000 0.486 294 H N 1.624 120.901 119.070 0.346 0.000 2.707 294 H HA 0.059 4.891 4.556 0.460 0.000 0.359 294 H C 0.656 176.200 175.328 0.361 0.000 1.113 294 H CA 0.407 56.686 56.048 0.384 0.000 1.422 294 H CB 1.280 31.352 29.762 0.517 0.000 1.443 294 H HN -0.177 nan 8.280 nan 0.000 0.591 295 K N 3.312 123.565 120.400 -0.244 0.000 2.089 295 K HA -0.234 4.362 4.320 0.460 0.000 0.210 295 K C 1.881 178.640 176.600 0.266 0.000 1.048 295 K CA 1.843 58.118 56.287 -0.019 0.000 0.926 295 K CB -0.487 31.923 32.500 -0.149 0.000 0.714 295 K HN 0.619 nan 8.250 nan 0.000 0.448 296 W N 0.203 121.703 121.300 0.333 0.000 2.341 296 W HA -0.127 4.806 4.660 0.455 0.000 0.283 296 W C 0.731 177.203 176.519 -0.078 0.000 1.215 296 W CA 1.234 58.616 57.345 0.061 0.000 1.211 296 W CB -0.106 29.272 29.460 -0.137 0.000 1.131 296 W HN 0.005 nan 8.180 nan 0.000 0.552 297 F N -0.097 120.046 119.950 0.322 0.000 2.660 297 F HA 0.293 5.095 4.527 0.457 0.000 0.302 297 F C 2.076 177.885 175.800 0.016 0.000 1.103 297 F CA 0.355 58.403 58.000 0.081 0.000 1.340 297 F CB -1.028 38.179 39.000 0.344 0.000 1.048 297 F HN -0.080 nan 8.300 nan 0.000 0.551 298 A N 0.208 123.137 122.820 0.181 0.000 1.948 298 A HA -0.271 4.325 4.320 0.460 0.000 0.220 298 A C 2.378 179.973 177.584 0.019 0.000 1.177 298 A CA 2.642 54.741 52.037 0.104 0.000 0.636 298 A CB -1.206 17.833 19.000 0.064 0.000 0.815 298 A HN 0.413 nan 8.150 nan 0.000 0.449 299 T N -2.922 111.598 114.554 -0.056 0.000 2.942 299 T HA 0.011 4.637 4.350 0.460 0.000 0.265 299 T C 0.976 175.588 174.700 -0.146 0.000 1.062 299 T CA 0.991 63.032 62.100 -0.098 0.000 1.139 299 T CB -1.121 67.666 68.868 -0.134 0.000 0.883 299 T HN 0.303 nan 8.240 nan 0.000 0.468 300 T N 3.783 118.206 114.554 -0.217 0.000 2.750 300 T HA 0.071 4.697 4.350 0.460 0.000 0.277 300 T C -0.254 174.149 174.700 -0.495 0.000 0.996 300 T CA 0.258 62.097 62.100 -0.435 0.000 1.195 300 T CB -0.045 68.367 68.868 -0.761 0.000 0.963 300 T HN 0.323 nan 8.240 nan 0.000 0.516 301 D N 2.349 122.549 120.400 -0.332 0.000 2.456 301 D HA 0.237 5.153 4.640 0.460 0.000 0.219 301 D C 0.493 176.702 176.300 -0.153 0.000 1.126 301 D CA -0.861 53.037 54.000 -0.170 0.000 0.890 301 D CB 0.216 40.982 40.800 -0.056 0.000 1.025 301 D HN 0.598 nan 8.370 nan 0.000 0.511 302 W N 2.867 124.188 121.300 0.035 0.000 2.317 302 W HA -0.211 4.715 4.660 0.444 0.000 0.318 302 W C 1.948 178.520 176.519 0.087 0.000 1.227 302 W CA 0.087 57.458 57.345 0.043 0.000 1.269 302 W CB -0.442 29.023 29.460 0.009 0.000 1.155 302 W HN 0.410 nan 8.180 nan 0.000 0.484 303 I N 0.740 121.478 120.570 0.280 0.000 2.127 303 I HA -0.335 4.111 4.170 0.460 0.000 0.241 303 I C 2.609 178.832 176.117 0.176 0.000 1.075 303 I CA 2.060 63.481 61.300 0.202 0.000 1.334 303 I CB -1.421 36.654 38.000 0.126 0.000 1.040 303 I HN 0.019 nan 8.210 nan 0.000 0.405 304 A N 0.044 122.932 122.820 0.113 0.000 1.948 304 A HA -0.218 4.378 4.320 0.460 0.000 0.220 304 A C 2.390 180.039 177.584 0.108 0.000 1.177 304 A CA 1.900 53.983 52.037 0.077 0.000 0.636 304 A CB -0.987 18.040 19.000 0.045 0.000 0.815 304 A HN 0.446 nan 8.150 nan 0.000 0.449 305 I N -2.279 118.383 120.570 0.153 0.000 2.233 305 I HA -0.221 4.225 4.170 0.460 0.000 0.243 305 I C 2.408 178.697 176.117 0.286 0.000 1.093 305 I CA 1.528 62.965 61.300 0.227 0.000 1.380 305 I CB -0.320 37.761 38.000 0.135 0.000 1.067 305 I HN 0.554 nan 8.210 nan 0.000 0.413 306 Y N 1.719 122.128 120.300 0.182 0.000 2.333 306 Y HA -0.253 4.576 4.550 0.466 0.000 0.290 306 Y C 2.227 178.029 175.900 -0.164 0.000 1.144 306 Y CA 1.554 59.686 58.100 0.053 0.000 1.228 306 Y CB -0.239 38.191 38.460 -0.049 0.000 0.985 306 Y HN 0.261 nan 8.280 nan 0.000 0.542 307 Q N -0.093 119.546 119.800 -0.268 0.000 2.392 307 Q HA 0.129 4.745 4.340 0.460 0.000 0.203 307 Q C 0.141 175.934 176.000 -0.345 0.000 0.917 307 Q CA 0.281 55.868 55.803 -0.359 0.000 0.939 307 Q CB 0.315 28.972 28.738 -0.134 0.000 1.063 307 Q HN 0.367 nan 8.270 nan 0.000 0.516 308 R N 0.677 120.987 120.500 -0.318 0.000 3.532 308 R HA -0.169 4.447 4.340 0.460 0.000 0.284 308 R C 0.339 176.537 176.300 -0.170 0.000 1.140 308 R CA 1.040 56.831 56.100 -0.514 0.000 0.768 308 R CB -1.587 28.263 30.300 -0.750 0.000 1.252 308 R HN 0.353 nan 8.270 nan 0.000 0.454 309 K N -1.263 119.126 120.400 -0.019 0.000 2.373 309 K HA 0.208 4.804 4.320 0.460 0.000 0.202 309 K C 0.466 177.115 176.600 0.082 0.000 1.025 309 K CA -0.252 56.046 56.287 0.019 0.000 1.115 309 K CB 0.856 33.349 32.500 -0.012 0.000 0.858 309 K HN -0.025 nan 8.250 nan 0.000 0.525 310 V N 2.814 122.849 119.914 0.202 0.000 3.036 310 V HA 0.046 4.442 4.120 0.460 0.000 0.308 310 V C -0.117 176.032 176.094 0.092 0.000 1.070 310 V CA -0.726 61.671 62.300 0.161 0.000 1.056 310 V CB 1.329 33.307 31.823 0.258 0.000 1.084 310 V HN 0.351 nan 8.190 nan 0.000 0.471 311 E N 2.055 122.201 120.200 -0.089 0.000 2.070 311 E HA 0.523 5.149 4.350 0.460 0.000 0.282 311 E C -0.118 176.182 176.600 -0.500 0.000 1.104 311 E CA -0.204 56.069 56.400 -0.211 0.000 0.876 311 E CB 0.435 30.008 29.700 -0.213 0.000 1.055 311 E HN 0.733 nan 8.360 nan 0.000 0.401 312 A N 5.702 128.213 122.820 -0.514 0.000 2.451 312 A HA 0.212 4.808 4.320 0.460 0.000 0.266 312 A C -1.011 176.133 177.584 -0.733 0.000 1.119 312 A CA -1.145 50.333 52.037 -0.932 0.000 0.786 312 A CB 0.120 18.825 19.000 -0.492 0.000 1.061 312 A HN 0.636 nan 8.150 nan 0.000 0.503 313 P HA -0.067 nan 4.420 nan 0.000 0.220 313 P C -0.026 176.998 177.300 -0.461 0.000 1.148 313 P CA 1.114 63.795 63.100 -0.698 0.000 0.803 313 P CB 0.097 31.201 31.700 -0.992 0.000 0.782 314 F N 0.203 119.805 119.950 -0.580 0.000 2.561 314 F HA 0.561 5.356 4.527 0.447 0.000 0.313 314 F C -1.383 174.292 175.800 -0.207 0.000 1.126 314 F CA -1.524 56.275 58.000 -0.334 0.000 0.918 314 F CB 1.266 40.107 39.000 -0.266 0.000 1.199 314 F HN -0.408 nan 8.300 nan 0.000 0.444 315 I N 8.421 128.420 120.570 -0.952 0.000 2.382 315 I HA 0.391 4.836 4.170 0.460 0.000 0.285 315 I C -2.149 173.337 176.117 -1.052 0.000 1.007 315 I CA -2.708 58.144 61.300 -0.748 0.000 1.142 315 I CB 1.514 39.298 38.000 -0.360 0.000 1.289 315 I HN 0.369 nan 8.210 nan 0.000 0.453 316 P HA 0.203 nan 4.420 nan 0.000 0.271 316 P C -0.783 176.406 177.300 -0.185 0.000 1.218 316 P CA -0.591 62.210 63.100 -0.498 0.000 0.780 316 P CB 1.091 32.724 31.700 -0.112 0.000 0.901 317 K N 2.420 122.800 120.400 -0.032 0.000 2.323 317 K HA 0.479 5.075 4.320 0.460 0.000 0.259 317 K C -0.948 175.777 176.600 0.210 0.000 0.947 317 K CA -0.802 55.532 56.287 0.078 0.000 0.819 317 K CB 0.168 32.677 32.500 0.015 0.000 1.109 317 K HN 0.408 nan 8.250 nan 0.000 0.429 318 F N 1.349 121.297 119.950 -0.004 0.000 2.469 318 F HA 0.595 5.409 4.527 0.479 0.000 0.332 318 F C -0.566 175.250 175.800 0.027 0.000 1.103 318 F CA -1.399 56.620 58.000 0.032 0.000 0.979 318 F CB 1.123 40.149 39.000 0.043 0.000 1.137 318 F HN 0.241 nan 8.300 nan 0.000 0.463 319 K N 4.005 124.281 120.400 -0.207 0.000 2.187 319 K HA 0.577 5.173 4.320 0.460 0.000 0.242 319 K C 0.280 176.635 176.600 -0.408 0.000 1.179 319 K CA 0.208 56.323 56.287 -0.288 0.000 1.097 319 K CB 0.100 32.538 32.500 -0.102 0.000 1.634 319 K HN 1.207 nan 8.250 nan 0.000 0.335 320 G N 2.760 111.083 108.800 -0.795 0.000 2.758 320 G HA2 -0.159 4.077 3.960 0.460 0.000 0.686 320 G HA3 -0.159 4.077 3.960 0.460 0.000 0.686 320 G C -2.712 171.970 174.900 -0.362 0.000 1.389 320 G CA -1.269 43.503 45.100 -0.546 0.000 0.845 320 G HN 0.315 nan 8.290 nan 0.000 0.572 321 P HA 0.318 nan 4.420 nan 0.000 0.266 321 P C 1.202 178.507 177.300 0.009 0.000 1.195 321 P CA 1.814 65.049 63.100 0.226 0.000 0.768 321 P CB 0.641 32.472 31.700 0.219 0.000 0.838 322 G N 1.756 110.466 108.800 -0.149 0.000 2.168 322 G HA2 -0.266 3.970 3.960 0.460 0.000 0.263 322 G HA3 -0.266 3.970 3.960 0.460 0.000 0.263 322 G C 0.084 174.996 174.900 0.020 0.000 0.977 322 G CA 0.464 45.303 45.100 -0.436 0.000 0.659 322 G HN 0.759 nan 8.290 nan 0.000 0.533 323 D N 0.571 121.116 120.400 0.241 0.000 2.390 323 D HA 0.473 5.388 4.640 0.460 0.000 0.249 323 D C 1.375 177.918 176.300 0.404 0.000 1.144 323 D CA 0.772 54.929 54.000 0.262 0.000 0.880 323 D CB 0.741 41.684 40.800 0.239 0.000 1.182 323 D HN 0.368 nan 8.370 nan 0.000 0.451 324 T N -0.145 114.602 114.554 0.322 0.000 3.293 324 T HA 0.137 4.763 4.350 0.460 0.000 0.276 324 T C 1.234 176.178 174.700 0.407 0.000 1.003 324 T CA 0.116 62.477 62.100 0.435 0.000 0.916 324 T CB -0.485 68.539 68.868 0.259 0.000 1.134 324 T HN 0.247 nan 8.240 nan 0.000 0.530 325 S N 1.875 117.763 115.700 0.313 0.000 2.428 325 S HA -0.084 4.662 4.470 0.460 0.000 0.230 325 S C 1.574 176.289 174.600 0.193 0.000 1.014 325 S CA 0.275 58.609 58.200 0.223 0.000 0.957 325 S CB -0.619 62.677 63.200 0.161 0.000 0.784 325 S HN 0.680 nan 8.310 nan 0.000 0.499 326 N N 0.570 119.382 118.700 0.185 0.000 2.521 326 N HA 0.153 5.169 4.740 0.460 0.000 0.188 326 N C -0.841 174.543 175.510 -0.210 0.000 1.146 326 N CA 0.432 53.468 53.050 -0.024 0.000 0.893 326 N CB -0.020 38.416 38.487 -0.084 0.000 0.975 326 N HN 0.403 nan 8.380 nan 0.000 0.451 327 F N 0.895 120.940 119.950 0.158 0.000 2.538 327 F HA 0.296 5.092 4.527 0.448 0.000 0.325 327 F C 0.596 176.484 175.800 0.148 0.000 1.066 327 F CA -1.160 56.950 58.000 0.183 0.000 0.946 327 F CB 1.106 40.250 39.000 0.240 0.000 1.199 327 F HN -0.259 nan 8.300 nan 0.000 0.473 328 D N 0.808 121.415 120.400 0.344 0.000 2.344 328 D HA 0.125 5.040 4.640 0.460 0.000 0.244 328 D C -0.649 175.630 176.300 -0.034 0.000 1.134 328 D CA -0.005 54.029 54.000 0.056 0.000 0.930 328 D CB 0.585 41.302 40.800 -0.138 0.000 1.175 328 D HN 0.335 nan 8.370 nan 0.000 0.437 329 D N 0.775 121.072 120.400 -0.172 0.000 2.225 329 D HA 0.203 5.119 4.640 0.460 0.000 0.248 329 D C -0.400 175.732 176.300 -0.280 0.000 1.096 329 D CA 0.053 54.003 54.000 -0.084 0.000 0.863 329 D CB 0.747 41.532 40.800 -0.026 0.000 1.156 329 D HN 0.267 nan 8.370 nan 0.000 0.450 330 Y N 0.135 120.468 120.300 0.056 0.000 2.524 330 Y HA 0.176 5.001 4.550 0.459 0.000 0.344 330 Y C 0.464 176.384 175.900 0.034 0.000 1.012 330 Y CA -1.277 56.849 58.100 0.043 0.000 1.068 330 Y CB 1.214 39.696 38.460 0.036 0.000 1.249 330 Y HN 0.256 nan 8.280 nan 0.000 0.468 331 E N 0.485 120.793 120.200 0.180 0.000 2.360 331 E HA 0.143 4.769 4.350 0.460 0.000 0.269 331 E C -1.081 175.583 176.600 0.106 0.000 1.022 331 E CA -0.483 55.983 56.400 0.110 0.000 0.887 331 E CB 0.548 30.298 29.700 0.083 0.000 0.990 331 E HN 0.290 nan 8.360 nan 0.000 0.426 332 E N 3.458 123.706 120.200 0.079 0.000 1.893 332 E HA 0.079 4.705 4.350 0.460 0.000 0.269 332 E C -0.744 175.885 176.600 0.048 0.000 1.129 332 E CA -0.205 56.233 56.400 0.063 0.000 0.904 332 E CB 0.314 30.048 29.700 0.056 0.000 1.077 332 E HN 0.525 nan 8.360 nan 0.000 0.407 333 E N 2.097 122.322 120.200 0.042 0.000 2.354 333 E HA 0.061 4.687 4.350 0.460 0.000 0.269 333 E C -0.040 176.579 176.600 0.031 0.000 1.036 333 E CA -0.316 56.104 56.400 0.034 0.000 0.876 333 E CB 0.800 30.517 29.700 0.027 0.000 1.009 333 E HN 0.174 nan 8.360 nan 0.000 0.416 334 E N 2.106 122.325 120.200 0.032 0.000 2.354 334 E HA 0.118 4.744 4.350 0.460 0.000 0.269 334 E C 0.128 176.751 176.600 0.038 0.000 1.036 334 E CA -0.430 55.992 56.400 0.036 0.000 0.876 334 E CB 0.630 30.350 29.700 0.034 0.000 1.009 334 E HN 0.349 nan 8.360 nan 0.000 0.416 335 I N 3.548 124.148 120.570 0.050 0.000 2.421 335 I HA 0.036 4.482 4.170 0.460 0.000 0.291 335 I C 0.974 177.129 176.117 0.063 0.000 1.089 335 I CA 0.063 61.402 61.300 0.065 0.000 1.354 335 I CB -0.448 37.613 38.000 0.101 0.000 1.413 335 I HN 0.296 nan 8.210 nan 0.000 0.513 336 R N 5.824 126.355 120.500 0.053 0.000 2.532 336 R HA 0.890 5.506 4.340 0.460 0.000 0.295 336 R C -1.165 175.169 176.300 0.057 0.000 0.968 336 R CA -0.689 55.439 56.100 0.048 0.000 0.916 336 R CB 1.854 32.174 30.300 0.033 0.000 1.124 336 R HN 0.262 nan 8.270 nan 0.000 0.463 340 N N 3.168 121.887 118.700 0.031 0.000 2.405 340 N HA 0.275 5.291 4.740 0.460 0.000 0.299 340 N C -0.587 174.947 175.510 0.039 0.000 1.075 340 N CA -0.400 52.669 53.050 0.033 0.000 0.884 340 N CB 2.201 40.705 38.487 0.027 0.000 1.194 340 N HN 0.197 nan 8.380 nan 0.000 0.491 341 E N 1.215 121.441 120.200 0.044 0.000 2.452 341 E HA -0.077 4.549 4.350 0.460 0.000 0.261 341 E C 0.205 176.836 176.600 0.051 0.000 0.987 341 E CA 0.032 56.465 56.400 0.054 0.000 0.926 341 E CB 0.595 30.329 29.700 0.058 0.000 0.934 341 E HN 0.260 nan 8.360 nan 0.000 0.452 342 K N 2.729 123.162 120.400 0.055 0.000 2.172 342 K HA 0.140 4.735 4.320 0.460 0.000 0.203 342 K C 0.356 177.006 176.600 0.083 0.000 1.040 342 K CA 0.612 56.932 56.287 0.056 0.000 0.974 342 K CB 0.138 32.661 32.500 0.038 0.000 0.857 342 K HN 0.508 nan 8.250 nan 0.000 0.464 343 C N 1.179 120.561 119.300 0.137 0.000 3.290 343 C HA 0.377 5.112 4.460 0.460 0.000 0.206 343 C C 1.649 176.757 174.990 0.196 0.000 1.639 343 C CA -1.126 57.998 59.018 0.177 0.000 1.408 343 C CB -0.250 27.668 27.740 0.296 0.000 2.197 343 C HN 0.555 nan 8.230 nan 0.000 0.508 344 G N 2.726 111.601 108.800 0.126 0.000 2.529 344 G HA2 -0.283 3.953 3.960 0.460 0.000 0.219 344 G HA3 -0.283 3.953 3.960 0.460 0.000 0.219 344 G C 1.808 176.759 174.900 0.086 0.000 1.177 344 G CA 1.325 46.493 45.100 0.113 0.000 0.773 344 G HN 0.609 nan 8.290 nan 0.000 0.573 345 K N 0.762 121.183 120.400 0.034 0.000 2.057 345 K HA -0.004 4.592 4.320 0.460 0.000 0.206 345 K C 2.105 178.665 176.600 -0.066 0.000 1.050 345 K CA 1.476 57.760 56.287 -0.007 0.000 0.935 345 K CB -0.580 31.907 32.500 -0.020 0.000 0.715 345 K HN 0.279 nan 8.250 nan 0.000 0.439 346 E N 0.625 120.736 120.200 -0.149 0.000 2.110 346 E HA -0.084 4.541 4.350 0.460 0.000 0.193 346 E C 1.072 177.346 176.600 -0.543 0.000 0.988 346 E CA 1.136 57.291 56.400 -0.408 0.000 0.804 346 E CB -0.298 29.023 29.700 -0.632 0.000 0.745 346 E HN 0.359 nan 8.360 nan 0.000 0.458 347 F N 0.119 120.088 119.950 0.030 0.000 2.684 347 F HA 0.192 4.994 4.527 0.459 0.000 0.298 347 F C 1.558 177.423 175.800 0.108 0.000 1.120 347 F CA -0.130 57.911 58.000 0.069 0.000 1.332 347 F CB -0.081 38.931 39.000 0.020 0.000 0.986 347 F HN -0.083 nan 8.300 nan 0.000 0.524 348 S N -0.061 115.732 115.700 0.153 0.000 2.419 348 S HA -0.285 4.461 4.470 0.460 0.000 0.235 348 S C 1.722 176.401 174.600 0.131 0.000 1.019 348 S CA 1.585 59.864 58.200 0.132 0.000 0.982 348 S CB -0.600 62.640 63.200 0.067 0.000 0.789 348 S HN 0.725 nan 8.310 nan 0.000 0.490 349 E N -0.134 120.140 120.200 0.125 0.000 2.478 349 E HA 0.150 4.776 4.350 0.460 0.000 0.194 349 E C 0.593 177.249 176.600 0.093 0.000 1.045 349 E CA -0.524 55.919 56.400 0.073 0.000 0.868 349 E CB -0.226 29.482 29.700 0.012 0.000 0.885 349 E HN 0.510 nan 8.360 nan 0.000 0.505 350 F N 0.000 120.008 119.950 0.096 0.000 2.286 350 F HA 0.000 4.802 4.527 0.458 0.000 0.279 350 F CA 0.000 58.056 58.000 0.094 0.000 1.383 350 F CB 0.000 39.085 39.000 0.142 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574