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 1npp_1_C DATA FIRST_RESID 10 DATA SEQUENCE EKKWYALQVE PGKENEAKEN LLKVLELEGL KDLVDEVIVP AEEKVVIRAQ DATA SEQUENCE GKEKYRLSLK GNARDISVLG KKGVTTFRIE NGEVKVVESV EGDTcVNAPP DATA SEQUENCE ISKPGQKITc KENKTEAKIV LDNKIFPGYI LIKAHMNDKL LMAIEKTPHV DATA SEQUENCE FRPVMVGGKP VPLKEEEVQN ILNQIKRGVK PSKVEFEKGD QVRVIEGPFM DATA SEQUENCE NFTGTVEEVH PEKRKLTVMI SIFGRMTPVE LDFDQVEK 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.649 176.600 0.081 0.000 1.382 10 E CA 0.000 56.439 56.400 0.065 0.000 0.976 10 E CB 0.000 29.735 29.700 0.059 0.000 0.812 11 K N 2.027 122.446 120.400 0.031 0.000 2.143 11 K HA 0.445 4.766 4.320 0.000 0.000 0.272 11 K C -0.568 175.981 176.600 -0.084 0.000 1.001 11 K CA -0.061 56.226 56.287 -0.000 0.000 0.915 11 K CB 1.484 33.947 32.500 -0.063 0.000 1.047 11 K HN -0.100 nan 8.250 nan 0.000 0.458 12 K N 1.399 121.747 120.400 -0.086 0.000 2.350 12 K HA 0.343 4.663 4.320 0.000 0.000 0.241 12 K C -1.004 175.193 176.600 -0.672 0.000 0.994 12 K CA -0.901 55.188 56.287 -0.330 0.000 0.839 12 K CB 1.294 33.579 32.500 -0.357 0.000 1.244 12 K HN 0.367 nan 8.250 nan 0.000 0.443 13 W N 1.181 122.124 121.300 -0.596 0.000 2.315 13 W HA 0.301 4.961 4.660 -0.000 0.000 0.316 13 W C -0.475 175.577 176.519 -0.778 0.000 1.211 13 W CA 0.167 57.232 57.345 -0.465 0.000 1.201 13 W CB 0.449 29.748 29.460 -0.268 0.000 1.184 13 W HN 0.395 nan 8.180 nan 0.000 0.544 14 Y N 1.131 121.543 120.300 0.186 0.000 2.553 14 Y HA 0.680 5.230 4.550 0.001 0.000 0.347 14 Y C 0.058 176.031 175.900 0.122 0.000 1.019 14 Y CA -1.913 56.251 58.100 0.105 0.000 1.032 14 Y CB 1.452 39.936 38.460 0.040 0.000 1.284 14 Y HN 0.415 nan 8.280 nan 0.000 0.466 15 A N 2.984 125.941 122.820 0.228 0.000 2.304 15 A HA 0.826 5.146 4.320 0.000 0.000 0.323 15 A C -1.302 176.421 177.584 0.231 0.000 1.195 15 A CA -0.656 51.484 52.037 0.172 0.000 0.826 15 A CB 0.379 19.405 19.000 0.042 0.000 1.184 15 A HN 0.724 nan 8.150 nan 0.000 0.496 16 L N 2.209 123.573 121.223 0.235 0.000 2.322 16 L HA 0.404 4.744 4.340 0.000 0.000 0.281 16 L C 0.135 177.106 176.870 0.168 0.000 1.014 16 L CA -0.486 54.461 54.840 0.178 0.000 0.815 16 L CB 1.680 43.795 42.059 0.094 0.000 1.247 16 L HN 0.765 nan 8.230 nan 0.000 0.421 17 Q N 2.618 122.477 119.800 0.099 0.000 2.286 17 Q HA 0.476 4.816 4.340 0.000 0.000 0.257 17 Q C -0.558 175.301 176.000 -0.235 0.000 0.941 17 Q CA -0.279 55.447 55.803 -0.129 0.000 0.912 17 Q CB 1.995 30.759 28.738 0.044 0.000 1.192 17 Q HN 0.541 nan 8.270 nan 0.000 0.410 18 V N -0.582 119.064 119.914 -0.447 0.000 3.130 18 V HA 0.476 4.596 4.120 0.000 0.000 0.310 18 V C -0.639 174.992 176.094 -0.771 0.000 1.158 18 V CA -1.339 60.544 62.300 -0.694 0.000 1.029 18 V CB 1.959 33.562 31.823 -0.366 0.000 1.057 18 V HN 0.689 nan 8.190 nan 0.000 0.436 19 E N 3.011 122.654 120.200 -0.928 0.000 2.606 19 E HA 0.216 4.566 4.350 0.000 0.000 0.248 19 E C -2.474 173.979 176.600 -0.245 0.000 1.005 19 E CA -0.948 55.204 56.400 -0.414 0.000 0.946 19 E CB 0.312 29.855 29.700 -0.262 0.000 0.928 19 E HN 0.651 nan 8.360 nan 0.000 0.494 20 P HA 0.064 nan 4.420 nan 0.000 0.264 20 P C 0.541 177.785 177.300 -0.093 0.000 1.193 20 P CA 1.236 64.284 63.100 -0.086 0.000 0.763 20 P CB 0.795 32.480 31.700 -0.025 0.000 0.810 21 G N 2.833 111.581 108.800 -0.086 0.000 2.253 21 G HA2 -0.243 3.718 3.960 0.000 0.000 0.251 21 G HA3 -0.243 3.718 3.960 0.000 0.000 0.251 21 G C 0.684 175.513 174.900 -0.120 0.000 0.998 21 G CA -0.154 44.897 45.100 -0.081 0.000 0.621 21 G HN 0.526 nan 8.290 nan 0.000 0.524 22 K N 0.509 120.792 120.400 -0.194 0.000 2.593 22 K HA 0.328 4.648 4.320 0.000 0.000 0.208 22 K C 1.349 177.835 176.600 -0.190 0.000 1.051 22 K CA 0.212 56.341 56.287 -0.263 0.000 1.111 22 K CB 0.776 32.916 32.500 -0.601 0.000 0.849 22 K HN 0.364 nan 8.250 nan 0.000 0.479 23 E N 1.258 121.387 120.200 -0.119 0.000 2.070 23 E HA -0.191 4.159 4.350 0.000 0.000 0.197 23 E C 1.488 178.064 176.600 -0.040 0.000 1.004 23 E CA 1.409 57.767 56.400 -0.070 0.000 0.805 23 E CB -0.075 29.613 29.700 -0.020 0.000 0.744 23 E HN 0.267 nan 8.360 nan 0.000 0.451 24 N N 0.503 119.185 118.700 -0.030 0.000 2.120 24 N HA -0.165 4.575 4.740 0.000 0.000 0.188 24 N C 1.625 177.134 175.510 -0.001 0.000 1.024 24 N CA 1.316 54.361 53.050 -0.009 0.000 0.852 24 N CB -0.158 38.325 38.487 -0.007 0.000 1.003 24 N HN 0.245 nan 8.380 nan 0.000 0.424 25 E N 1.017 121.212 120.200 -0.008 0.000 2.208 25 E HA 0.019 4.369 4.350 0.000 0.000 0.193 25 E C 1.954 178.597 176.600 0.071 0.000 0.988 25 E CA 0.801 57.227 56.400 0.043 0.000 0.828 25 E CB -0.183 29.564 29.700 0.078 0.000 0.763 25 E HN 0.338 nan 8.360 nan 0.000 0.478 26 A N 1.422 124.258 122.820 0.027 0.000 1.898 26 A HA -0.222 4.099 4.320 0.000 0.000 0.216 26 A C 2.100 179.693 177.584 0.015 0.000 1.181 26 A CA 1.725 53.777 52.037 0.025 0.000 0.620 26 A CB -0.408 18.563 19.000 -0.048 0.000 0.819 26 A HN 0.162 nan 8.150 nan 0.000 0.442 27 K N -0.563 119.843 120.400 0.011 0.000 2.057 27 K HA -0.172 4.148 4.320 0.000 0.000 0.206 27 K C 1.768 178.379 176.600 0.018 0.000 1.050 27 K CA 1.503 57.801 56.287 0.017 0.000 0.935 27 K CB -0.147 32.367 32.500 0.022 0.000 0.715 27 K HN 0.341 nan 8.250 nan 0.000 0.439 28 E N 1.110 121.322 120.200 0.020 0.000 2.051 28 E HA -0.160 4.190 4.350 0.000 0.000 0.192 28 E C 1.875 178.484 176.600 0.017 0.000 0.991 28 E CA 1.099 57.510 56.400 0.019 0.000 0.799 28 E CB -0.423 29.289 29.700 0.021 0.000 0.748 28 E HN 0.374 nan 8.360 nan 0.000 0.449 29 N N 0.991 119.704 118.700 0.022 0.000 2.104 29 N HA -0.158 4.582 4.740 0.000 0.000 0.190 29 N C 1.845 177.359 175.510 0.005 0.000 1.024 29 N CA 0.605 53.662 53.050 0.012 0.000 0.853 29 N CB -0.508 37.987 38.487 0.014 0.000 1.008 29 N HN 0.092 nan 8.380 nan 0.000 0.424 30 L N 0.877 122.105 121.223 0.008 0.000 2.046 30 L HA -0.007 4.333 4.340 0.000 0.000 0.208 30 L C 1.869 178.741 176.870 0.003 0.000 1.077 30 L CA 1.323 56.165 54.840 0.004 0.000 0.747 30 L CB -0.639 41.424 42.059 0.006 0.000 0.896 30 L HN 0.160 nan 8.230 nan 0.000 0.432 31 L N -0.640 120.587 121.223 0.006 0.000 2.083 31 L HA -0.199 4.141 4.340 0.000 0.000 0.209 31 L C 2.540 179.411 176.870 0.002 0.000 1.083 31 L CA 1.048 55.891 54.840 0.004 0.000 0.752 31 L CB -0.636 41.428 42.059 0.007 0.000 0.899 31 L HN 0.243 nan 8.230 nan 0.000 0.433 32 K N -0.415 119.986 120.400 0.003 0.000 2.155 32 K HA -0.042 4.278 4.320 0.000 0.000 0.203 32 K C 2.045 178.643 176.600 -0.002 0.000 1.052 32 K CA 0.889 57.176 56.287 0.001 0.000 0.948 32 K CB -0.400 32.101 32.500 0.000 0.000 0.728 32 K HN 0.184 nan 8.250 nan 0.000 0.448 33 V N 1.824 121.737 119.914 -0.002 0.000 2.548 33 V HA -0.147 3.973 4.120 0.000 0.000 0.249 33 V C 2.358 178.450 176.094 -0.004 0.000 1.055 33 V CA 1.067 63.365 62.300 -0.004 0.000 1.065 33 V CB -0.409 31.411 31.823 -0.004 0.000 0.681 33 V HN 0.162 nan 8.190 nan 0.000 0.462 34 L N -0.056 121.166 121.223 -0.003 0.000 2.017 34 L HA -0.210 4.130 4.340 0.000 0.000 0.208 34 L C 2.629 179.497 176.870 -0.004 0.000 1.073 34 L CA 1.967 56.804 54.840 -0.004 0.000 0.745 34 L CB -0.563 41.493 42.059 -0.005 0.000 0.894 34 L HN 0.381 nan 8.230 nan 0.000 0.432 35 E N 0.902 121.100 120.200 -0.004 0.000 2.023 35 E HA -0.221 4.129 4.350 0.000 0.000 0.196 35 E C 2.187 178.784 176.600 -0.004 0.000 1.003 35 E CA 1.508 57.906 56.400 -0.004 0.000 0.809 35 E CB -0.367 29.332 29.700 -0.002 0.000 0.755 35 E HN 0.330 nan 8.360 nan 0.000 0.449 36 L N 0.597 121.818 121.223 -0.004 0.000 2.043 36 L HA -0.194 4.146 4.340 0.000 0.000 0.212 36 L C 2.169 179.036 176.870 -0.005 0.000 1.075 36 L CA 1.780 56.617 54.840 -0.004 0.000 0.752 36 L CB -0.539 41.518 42.059 -0.004 0.000 0.891 36 L HN 0.233 nan 8.230 nan 0.000 0.432 37 E N 0.023 120.220 120.200 -0.005 0.000 2.489 37 E HA 0.056 4.406 4.350 0.000 0.000 0.193 37 E C 1.183 177.779 176.600 -0.005 0.000 1.057 37 E CA 0.657 57.054 56.400 -0.005 0.000 0.866 37 E CB 0.229 29.926 29.700 -0.005 0.000 0.916 37 E HN 0.531 nan 8.360 nan 0.000 0.500 38 G N 2.069 110.866 108.800 -0.006 0.000 2.273 38 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 38 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 38 G C 0.567 175.463 174.900 -0.008 0.000 1.047 38 G CA 0.307 45.402 45.100 -0.007 0.000 0.869 38 G HN 0.333 nan 8.290 nan 0.000 0.502 39 L N -1.223 119.996 121.223 -0.006 0.000 2.728 39 L HA 0.250 4.590 4.340 0.000 0.000 0.238 39 L C 2.463 179.328 176.870 -0.007 0.000 1.143 39 L CA -0.111 54.725 54.840 -0.005 0.000 0.937 39 L CB -0.006 42.052 42.059 -0.002 0.000 1.225 39 L HN 0.165 nan 8.230 nan 0.000 0.507 40 K N 0.711 121.106 120.400 -0.009 0.000 2.074 40 K HA -0.268 4.053 4.320 0.000 0.000 0.209 40 K C 1.380 177.971 176.600 -0.015 0.000 1.048 40 K CA 2.107 58.387 56.287 -0.011 0.000 0.926 40 K CB -0.103 32.391 32.500 -0.010 0.000 0.713 40 K HN 0.197 nan 8.250 nan 0.000 0.444 41 D N 0.254 120.644 120.400 -0.017 0.000 2.309 41 D HA -0.117 4.523 4.640 0.000 0.000 0.212 41 D C 1.156 177.443 176.300 -0.022 0.000 0.968 41 D CA 0.577 54.564 54.000 -0.023 0.000 0.882 41 D CB 0.192 40.975 40.800 -0.028 0.000 0.918 41 D HN -0.024 nan 8.370 nan 0.000 0.503 42 L N -0.298 120.919 121.223 -0.010 0.000 2.558 42 L HA 0.197 4.537 4.340 0.000 0.000 0.225 42 L C -0.031 176.847 176.870 0.012 0.000 1.128 42 L CA 0.290 55.142 54.840 0.018 0.000 0.868 42 L CB 0.346 42.435 42.059 0.051 0.000 1.006 42 L HN -0.134 nan 8.230 nan 0.000 0.454 43 V N -0.589 119.315 119.914 -0.017 0.000 2.407 43 V HA 0.279 4.399 4.120 0.000 0.000 0.291 43 V C 0.316 176.372 176.094 -0.063 0.000 1.018 43 V CA -0.617 61.657 62.300 -0.043 0.000 0.842 43 V CB 1.744 33.547 31.823 -0.034 0.000 0.996 43 V HN -0.004 nan 8.190 nan 0.000 0.426 44 D N 2.023 122.357 120.400 -0.109 0.000 2.240 44 D HA 0.102 4.742 4.640 0.000 0.000 0.206 44 D C 0.589 176.826 176.300 -0.106 0.000 0.963 44 D CA 1.042 54.977 54.000 -0.107 0.000 0.863 44 D CB 0.656 41.374 40.800 -0.137 0.000 0.973 44 D HN 0.589 nan 8.370 nan 0.000 0.501 45 E N -0.201 119.900 120.200 -0.165 0.000 2.366 45 E HA 0.427 4.777 4.350 0.000 0.000 0.278 45 E C -1.123 175.440 176.600 -0.062 0.000 0.923 45 E CA -0.681 55.661 56.400 -0.097 0.000 0.761 45 E CB 3.244 32.887 29.700 -0.095 0.000 1.231 45 E HN -0.288 nan 8.360 nan 0.000 0.443 46 V N 3.121 123.047 119.914 0.021 0.000 2.524 46 V HA 0.524 4.645 4.120 0.000 0.000 0.297 46 V C -0.301 175.846 176.094 0.090 0.000 1.035 46 V CA -0.523 61.808 62.300 0.051 0.000 0.867 46 V CB 1.377 33.218 31.823 0.030 0.000 1.004 46 V HN 0.542 nan 8.190 nan 0.000 0.426 47 I N 4.148 124.799 120.570 0.135 0.000 2.647 47 I HA 0.547 4.717 4.170 0.000 0.000 0.295 47 I C -0.760 175.416 176.117 0.098 0.000 1.078 47 I CA -1.137 60.239 61.300 0.127 0.000 1.048 47 I CB 2.699 40.807 38.000 0.180 0.000 1.239 47 I HN 0.251 nan 8.210 nan 0.000 0.421 48 V N 6.411 126.369 119.914 0.075 0.000 2.370 48 V HA 0.287 4.408 4.120 0.000 0.000 0.279 48 V C -2.060 174.078 176.094 0.073 0.000 1.029 48 V CA -1.394 60.948 62.300 0.070 0.000 0.870 48 V CB 1.323 33.178 31.823 0.055 0.000 0.984 48 V HN 0.557 nan 8.190 nan 0.000 0.451 49 P HA 0.486 nan 4.420 nan 0.000 0.247 49 P C -0.571 176.845 177.300 0.194 0.000 1.756 49 P CA 0.192 63.355 63.100 0.104 0.000 1.117 49 P CB 0.827 32.520 31.700 -0.011 0.000 1.869 50 A N 1.669 124.560 122.820 0.118 0.000 2.593 50 A HA 0.552 4.872 4.320 0.000 0.000 0.290 50 A C -0.859 176.760 177.584 0.058 0.000 1.126 50 A CA -0.768 51.326 52.037 0.095 0.000 0.695 50 A CB 1.453 20.497 19.000 0.074 0.000 1.290 50 A HN 0.332 nan 8.150 nan 0.000 0.414 51 E N 0.664 120.887 120.200 0.038 0.000 2.266 51 E HA 0.325 4.675 4.350 0.000 0.000 0.277 51 E C -0.699 175.911 176.600 0.017 0.000 1.018 51 E CA -0.306 56.108 56.400 0.024 0.000 0.840 51 E CB 0.675 30.383 29.700 0.014 0.000 1.082 51 E HN 0.563 nan 8.360 nan 0.000 0.395 52 E N 3.328 123.537 120.200 0.014 0.000 2.316 52 E HA 0.153 4.503 4.350 0.000 0.000 0.275 52 E C -0.552 176.049 176.600 0.002 0.000 1.029 52 E CA 0.220 56.625 56.400 0.008 0.000 0.871 52 E CB 1.199 30.904 29.700 0.008 0.000 1.022 52 E HN 0.295 nan 8.360 nan 0.000 0.418 53 K N 1.086 121.484 120.400 -0.003 0.000 2.400 53 K HA 0.538 4.858 4.320 0.000 0.000 0.246 53 K C -1.125 175.463 176.600 -0.020 0.000 0.995 53 K CA -0.931 55.351 56.287 -0.008 0.000 0.840 53 K CB 2.148 34.645 32.500 -0.004 0.000 1.293 53 K HN 0.167 nan 8.250 nan 0.000 0.445 54 V N 1.942 121.839 119.914 -0.029 0.000 2.384 54 V HA 0.302 4.423 4.120 0.000 0.000 0.287 54 V C -0.530 175.529 176.094 -0.057 0.000 1.020 54 V CA -0.931 61.334 62.300 -0.057 0.000 0.850 54 V CB 1.471 33.247 31.823 -0.078 0.000 0.987 54 V HN 0.414 nan 8.190 nan 0.000 0.436 55 V N 6.297 126.168 119.914 -0.072 0.000 2.398 55 V HA 0.496 4.616 4.120 0.000 0.000 0.286 55 V C -0.372 175.657 176.094 -0.109 0.000 1.026 55 V CA -0.471 61.796 62.300 -0.055 0.000 0.868 55 V CB 1.644 33.444 31.823 -0.040 0.000 0.982 55 V HN 0.628 nan 8.190 nan 0.000 0.443 56 I N 5.803 126.331 120.570 -0.071 0.000 2.354 56 I HA 0.566 4.736 4.170 0.000 0.000 0.292 56 I C 0.332 176.440 176.117 -0.015 0.000 0.989 56 I CA -0.397 60.827 61.300 -0.125 0.000 1.188 56 I CB 1.408 39.382 38.000 -0.044 0.000 1.342 56 I HN 0.510 nan 8.210 nan 0.000 0.457 57 R N 3.695 124.188 120.500 -0.012 0.000 2.803 57 R HA 0.942 5.282 4.340 0.000 0.000 0.276 57 R C -1.101 175.249 176.300 0.083 0.000 0.978 57 R CA -1.138 54.980 56.100 0.029 0.000 0.939 57 R CB 2.353 32.660 30.300 0.011 0.000 1.179 57 R HN 0.684 nan 8.270 nan 0.000 0.472 58 A N 1.626 124.488 122.820 0.069 0.000 2.357 58 A HA 0.264 4.584 4.320 0.000 0.000 0.295 58 A C -0.534 177.078 177.584 0.047 0.000 1.121 58 A CA -0.555 51.530 52.037 0.080 0.000 0.742 58 A CB 1.123 20.174 19.000 0.085 0.000 1.181 58 A HN 0.875 nan 8.150 nan 0.000 0.454 59 Q N 1.368 121.196 119.800 0.046 0.000 2.439 59 Q HA -0.289 4.051 4.340 0.000 0.000 0.325 59 Q C 1.191 177.204 176.000 0.022 0.000 1.372 59 Q CA 1.374 57.195 55.803 0.031 0.000 0.909 59 Q CB -1.689 27.063 28.738 0.025 0.000 1.167 59 Q HN 2.450 nan 8.270 nan 0.000 0.418 60 G N -0.016 108.797 108.800 0.023 0.000 2.267 60 G HA2 -0.393 3.567 3.960 0.000 0.000 0.257 60 G HA3 -0.393 3.567 3.960 0.000 0.000 0.257 60 G C 0.139 175.042 174.900 0.005 0.000 0.998 60 G CA 0.660 45.768 45.100 0.013 0.000 0.620 60 G HN 0.400 nan 8.290 nan 0.000 0.529 61 K N 1.467 121.869 120.400 0.004 0.000 2.201 61 K HA 0.459 4.779 4.320 0.000 0.000 0.278 61 K C 0.325 176.915 176.600 -0.016 0.000 1.027 61 K CA -0.439 55.843 56.287 -0.009 0.000 0.909 61 K CB 0.621 33.112 32.500 -0.013 0.000 1.062 61 K HN 0.334 nan 8.250 nan 0.000 0.465 62 E N 3.729 123.912 120.200 -0.029 0.000 2.376 62 E HA -0.031 4.319 4.350 0.000 0.000 0.266 62 E C -0.024 176.528 176.600 -0.080 0.000 1.009 62 E CA -0.121 56.256 56.400 -0.039 0.000 0.902 62 E CB 0.715 30.392 29.700 -0.038 0.000 0.972 62 E HN 0.489 nan 8.360 nan 0.000 0.439 63 K N 3.097 123.442 120.400 -0.092 0.000 2.367 63 K HA 0.125 4.445 4.320 0.000 0.000 0.198 63 K C -0.494 175.781 176.600 -0.543 0.000 1.132 63 K CA 0.614 56.741 56.287 -0.267 0.000 0.941 63 K CB 0.538 32.964 32.500 -0.123 0.000 1.052 63 K HN 0.480 nan 8.250 nan 0.000 0.507 64 Y N -0.356 119.932 120.300 -0.021 0.000 2.562 64 Y HA 0.437 4.987 4.550 0.000 0.000 0.345 64 Y C -0.521 175.354 175.900 -0.041 0.000 1.045 64 Y CA -1.097 56.988 58.100 -0.026 0.000 1.028 64 Y CB 2.135 40.581 38.460 -0.023 0.000 1.297 64 Y HN -0.237 nan 8.280 nan 0.000 0.463 65 R N 3.278 123.866 120.500 0.146 0.000 2.521 65 R HA 0.684 5.024 4.340 0.000 0.000 0.295 65 R C -2.294 174.043 176.300 0.062 0.000 1.183 65 R CA -0.224 55.913 56.100 0.062 0.000 0.957 65 R CB 0.475 30.791 30.300 0.027 0.000 1.171 65 R HN 0.761 nan 8.270 nan 0.000 0.494 66 L N 1.285 122.528 121.223 0.034 0.000 2.301 66 L HA 0.521 4.861 4.340 0.000 0.000 0.264 66 L C 0.250 177.120 176.870 -0.000 0.000 1.016 66 L CA -1.243 53.608 54.840 0.017 0.000 0.821 66 L CB 1.930 43.986 42.059 -0.005 0.000 1.346 66 L HN 0.453 nan 8.230 nan 0.000 0.429 67 S N 0.381 116.080 115.700 -0.000 0.000 2.549 67 S HA 0.087 4.557 4.470 0.000 0.000 0.283 67 S C 0.741 175.336 174.600 -0.008 0.000 1.320 67 S CA -0.492 57.707 58.200 -0.003 0.000 1.058 67 S CB 0.564 63.763 63.200 -0.001 0.000 0.882 67 S HN 0.531 nan 8.310 nan 0.000 0.498 68 L N 5.306 126.525 121.223 -0.007 0.000 2.027 68 L HA 0.230 4.571 4.340 0.000 0.000 0.206 68 L C 0.845 177.713 176.870 -0.004 0.000 1.074 68 L CA 1.733 56.569 54.840 -0.008 0.000 0.745 68 L CB -0.527 41.529 42.059 -0.005 0.000 0.898 68 L HN 0.521 nan 8.230 nan 0.000 0.433 69 K N 0.850 121.250 120.400 -0.002 0.000 2.202 69 K HA 0.564 4.884 4.320 0.000 0.000 0.264 69 K C 0.189 176.788 176.600 -0.002 0.000 1.010 69 K CA 0.460 56.747 56.287 -0.000 0.000 0.940 69 K CB 0.363 32.864 32.500 0.001 0.000 0.983 69 K HN 0.444 nan 8.250 nan 0.000 0.475 70 G N 1.311 110.110 108.800 -0.002 0.000 2.369 70 G HA2 -0.098 3.862 3.960 0.000 0.000 0.307 70 G HA3 -0.098 3.862 3.960 0.000 0.000 0.307 70 G C -1.338 173.560 174.900 -0.003 0.000 1.327 70 G CA -1.161 43.937 45.100 -0.003 0.000 0.963 70 G HN 0.531 nan 8.290 nan 0.000 0.590 71 N N 0.371 119.069 118.700 -0.004 0.000 2.479 71 N HA 0.485 5.225 4.740 0.000 0.000 0.257 71 N C 0.769 176.275 175.510 -0.006 0.000 1.232 71 N CA 0.549 53.597 53.050 -0.004 0.000 0.920 71 N CB 1.020 39.505 38.487 -0.004 0.000 1.105 71 N HN 1.060 nan 8.380 nan 0.000 0.444 72 A N 2.167 124.984 122.820 -0.004 0.000 2.540 72 A HA 0.235 4.555 4.320 0.000 0.000 0.239 72 A C 0.146 177.724 177.584 -0.009 0.000 1.061 72 A CA 0.456 52.490 52.037 -0.004 0.000 0.758 72 A CB 0.032 19.032 19.000 -0.002 0.000 0.991 72 A HN 0.729 nan 8.150 nan 0.000 0.502 73 R N 1.378 121.871 120.500 -0.012 0.000 2.707 73 R HA 0.495 4.836 4.340 0.000 0.000 0.272 73 R C -1.885 174.404 176.300 -0.018 0.000 1.011 73 R CA -0.894 55.193 56.100 -0.022 0.000 0.893 73 R CB 1.793 32.070 30.300 -0.039 0.000 1.233 73 R HN 0.646 nan 8.270 nan 0.000 0.464 74 D N 1.079 121.464 120.400 -0.024 0.000 2.198 74 D HA 0.513 5.153 4.640 0.000 0.000 0.247 74 D C -0.834 175.441 176.300 -0.043 0.000 1.010 74 D CA -0.321 53.672 54.000 -0.013 0.000 0.880 74 D CB 1.801 42.593 40.800 -0.013 0.000 1.209 74 D HN 0.210 nan 8.370 nan 0.000 0.451 75 I N 0.993 121.556 120.570 -0.013 0.000 2.500 75 I HA 0.181 4.351 4.170 0.000 0.000 0.286 75 I C -0.388 175.759 176.117 0.049 0.000 1.063 75 I CA -0.310 60.944 61.300 -0.076 0.000 1.062 75 I CB 1.890 39.779 38.000 -0.184 0.000 1.223 75 I HN 0.032 nan 8.210 nan 0.000 0.435 76 S N 5.107 120.825 115.700 0.029 0.000 2.462 76 S HA 0.795 5.265 4.470 0.000 0.000 0.294 76 S C -0.276 174.410 174.600 0.144 0.000 1.144 76 S CA -0.674 57.565 58.200 0.066 0.000 1.088 76 S CB 1.380 64.597 63.200 0.029 0.000 1.009 76 S HN 0.437 nan 8.310 nan 0.000 0.484 77 V N 1.723 121.733 119.914 0.160 0.000 2.823 77 V HA 0.697 4.818 4.120 0.000 0.000 0.312 77 V C -0.761 175.396 176.094 0.105 0.000 1.072 77 V CA -1.205 61.204 62.300 0.183 0.000 0.937 77 V CB 1.514 33.491 31.823 0.257 0.000 1.013 77 V HN 0.629 nan 8.190 nan 0.000 0.430 78 L N 4.040 125.314 121.223 0.085 0.000 2.281 78 L HA 0.859 5.199 4.340 0.000 0.000 0.285 78 L C 0.633 177.534 176.870 0.051 0.000 1.074 78 L CA 1.053 55.924 54.840 0.052 0.000 0.817 78 L CB 0.630 42.714 42.059 0.040 0.000 1.168 78 L HN 1.065 nan 8.230 nan 0.000 0.434 79 G N 3.390 112.214 108.800 0.040 0.000 2.940 79 G HA2 0.192 4.152 3.960 0.000 0.000 0.164 79 G HA3 0.192 4.152 3.960 0.000 0.000 0.164 79 G C 0.419 175.334 174.900 0.026 0.000 1.326 79 G CA -0.072 45.051 45.100 0.040 0.000 1.020 79 G HN 0.645 nan 8.290 nan 0.000 0.586 80 K N -0.362 120.052 120.400 0.023 0.000 2.057 80 K HA 0.032 4.352 4.320 0.000 0.000 0.206 80 K C 2.034 178.641 176.600 0.011 0.000 1.050 80 K CA 1.203 57.499 56.287 0.016 0.000 0.935 80 K CB -0.118 32.392 32.500 0.016 0.000 0.715 80 K HN 0.306 nan 8.250 nan 0.000 0.439 81 K N -1.339 119.066 120.400 0.008 0.000 2.370 81 K HA 0.184 4.505 4.320 0.000 0.000 0.194 81 K C 0.630 177.230 176.600 0.001 0.000 1.070 81 K CA 0.328 56.617 56.287 0.003 0.000 0.998 81 K CB 1.568 34.068 32.500 0.000 0.000 0.911 81 K HN 0.286 nan 8.250 nan 0.000 0.533 82 G N 0.374 109.174 108.800 0.001 0.000 2.498 82 G HA2 0.149 4.109 3.960 0.000 0.000 0.181 82 G HA3 0.149 4.109 3.960 0.000 0.000 0.181 82 G C -1.650 173.247 174.900 -0.004 0.000 1.169 82 G CA -0.748 44.351 45.100 -0.002 0.000 0.992 82 G HN -0.144 nan 8.290 nan 0.000 0.490 83 V N 1.021 120.926 119.914 -0.015 0.000 2.472 83 V HA 0.667 4.787 4.120 0.000 0.000 0.290 83 V C -0.007 176.048 176.094 -0.064 0.000 1.037 83 V CA -0.227 62.059 62.300 -0.022 0.000 0.908 83 V CB 1.401 33.213 31.823 -0.018 0.000 0.985 83 V HN 0.708 nan 8.190 nan 0.000 0.454 84 T N 3.204 117.705 114.554 -0.088 0.000 2.792 84 T HA 0.445 4.795 4.350 0.000 0.000 0.280 84 T C -0.141 174.384 174.700 -0.292 0.000 0.990 84 T CA -0.279 61.678 62.100 -0.238 0.000 0.960 84 T CB 1.294 69.970 68.868 -0.319 0.000 0.939 84 T HN 0.703 nan 8.240 nan 0.000 0.439 85 T N 3.955 118.302 114.554 -0.345 0.000 2.792 85 T HA 0.592 4.942 4.350 0.000 0.000 0.280 85 T C -0.784 173.718 174.700 -0.329 0.000 0.990 85 T CA -0.383 61.581 62.100 -0.227 0.000 0.960 85 T CB 0.240 69.044 68.868 -0.107 0.000 0.939 85 T HN 0.300 nan 8.240 nan 0.000 0.439 86 F N 2.047 121.984 119.950 -0.022 0.000 2.450 86 F HA 0.635 5.162 4.527 0.000 0.000 0.332 86 F C 0.667 176.447 175.800 -0.035 0.000 1.093 86 F CA -1.167 56.820 58.000 -0.023 0.000 1.003 86 F CB 1.460 40.447 39.000 -0.021 0.000 1.151 86 F HN 0.284 nan 8.300 nan 0.000 0.474 87 R N 3.238 123.835 120.500 0.161 0.000 2.494 87 R HA 0.707 5.047 4.340 0.000 0.000 0.305 87 R C -1.687 174.653 176.300 0.066 0.000 0.959 87 R CA -0.417 55.729 56.100 0.076 0.000 0.864 87 R CB 0.951 31.275 30.300 0.040 0.000 1.159 87 R HN 0.759 nan 8.270 nan 0.000 0.446 88 I N 4.827 125.416 120.570 0.032 0.000 2.382 88 I HA 0.322 4.492 4.170 0.000 0.000 0.286 88 I C -0.634 175.488 176.117 0.008 0.000 1.002 88 I CA -0.333 60.976 61.300 0.014 0.000 1.135 88 I CB 1.565 39.561 38.000 -0.007 0.000 1.288 88 I HN 0.737 nan 8.210 nan 0.000 0.448 89 E N 5.757 125.963 120.200 0.010 0.000 2.380 89 E HA 0.307 4.658 4.350 0.000 0.000 0.281 89 E C -0.868 175.736 176.600 0.007 0.000 0.999 89 E CA -0.835 55.569 56.400 0.007 0.000 0.800 89 E CB 1.240 30.944 29.700 0.008 0.000 1.228 89 E HN 0.471 nan 8.360 nan 0.000 0.436 90 N N 1.134 119.837 118.700 0.005 0.000 2.710 90 N HA -0.219 4.521 4.740 0.000 0.000 0.249 90 N C 0.789 176.302 175.510 0.006 0.000 1.059 90 N CA 1.870 54.923 53.050 0.005 0.000 0.720 90 N CB -1.476 37.015 38.487 0.006 0.000 0.983 90 N HN 1.208 nan 8.380 nan 0.000 0.544 91 G N -1.089 107.714 108.800 0.004 0.000 2.203 91 G HA2 -0.325 3.635 3.960 0.000 0.000 0.263 91 G HA3 -0.325 3.635 3.960 0.000 0.000 0.263 91 G C -0.192 174.712 174.900 0.006 0.000 1.012 91 G CA 0.978 46.081 45.100 0.004 0.000 0.749 91 G HN 0.635 nan 8.290 nan 0.000 0.512 92 E N -1.503 118.702 120.200 0.009 0.000 2.343 92 E HA 0.661 5.011 4.350 0.000 0.000 0.270 92 E C -0.653 175.958 176.600 0.018 0.000 0.895 92 E CA -1.047 55.361 56.400 0.013 0.000 0.767 92 E CB 2.836 32.546 29.700 0.016 0.000 1.248 92 E HN 0.103 nan 8.360 nan 0.000 0.440 93 V N 1.913 121.842 119.914 0.024 0.000 2.628 93 V HA 0.552 4.672 4.120 0.000 0.000 0.306 93 V C -0.557 175.583 176.094 0.076 0.000 1.045 93 V CA -0.608 61.717 62.300 0.041 0.000 0.905 93 V CB 1.616 33.444 31.823 0.009 0.000 0.997 93 V HN 0.717 nan 8.190 nan 0.000 0.436 94 K N 2.049 122.523 120.400 0.124 0.000 2.575 94 K HA 0.727 5.047 4.320 0.000 0.000 0.279 94 K C -1.994 174.709 176.600 0.172 0.000 0.969 94 K CA -0.899 55.466 56.287 0.130 0.000 0.868 94 K CB 2.056 34.597 32.500 0.068 0.000 1.457 94 K HN 0.214 nan 8.250 nan 0.000 0.426 95 V N 2.529 122.507 119.914 0.107 0.000 2.461 95 V HA 0.072 4.193 4.120 0.000 0.000 0.275 95 V C 0.767 176.822 176.094 -0.065 0.000 1.047 95 V CA -0.386 61.881 62.300 -0.056 0.000 0.955 95 V CB 1.283 33.022 31.823 -0.141 0.000 0.988 95 V HN 0.739 nan 8.190 nan 0.000 0.471 96 V N 3.794 123.651 119.914 -0.095 0.000 2.825 96 V HA 0.188 4.308 4.120 0.000 0.000 0.246 96 V C 0.654 176.698 176.094 -0.084 0.000 1.068 96 V CA 1.021 63.283 62.300 -0.064 0.000 1.088 96 V CB 0.236 32.033 31.823 -0.043 0.000 0.733 96 V HN 0.971 nan 8.190 nan 0.000 0.468 97 E N -1.421 118.699 120.200 -0.133 0.000 2.380 97 E HA 0.513 4.864 4.350 0.000 0.000 0.281 97 E C -1.048 175.457 176.600 -0.158 0.000 0.999 97 E CA -0.068 56.264 56.400 -0.115 0.000 0.800 97 E CB 2.170 31.820 29.700 -0.083 0.000 1.228 97 E HN 0.055 nan 8.360 nan 0.000 0.436 98 S N 1.411 117.040 115.700 -0.119 0.000 2.790 98 S HA 0.551 5.021 4.470 0.000 0.000 0.292 98 S C -1.007 173.552 174.600 -0.070 0.000 1.197 98 S CA -0.106 58.023 58.200 -0.118 0.000 0.851 98 S CB 0.858 63.976 63.200 -0.137 0.000 1.217 98 S HN 0.728 nan 8.310 nan 0.000 0.526 99 V N 1.321 121.203 119.914 -0.054 0.000 3.051 99 V HA 0.484 4.605 4.120 0.000 0.000 0.306 99 V C 0.339 176.417 176.094 -0.027 0.000 1.083 99 V CA -0.262 62.018 62.300 -0.034 0.000 1.104 99 V CB 0.029 31.838 31.823 -0.023 0.000 1.027 99 V HN 0.988 nan 8.190 nan 0.000 0.483 100 E N 2.245 122.433 120.200 -0.021 0.000 2.502 100 E HA 0.327 4.677 4.350 0.000 0.000 0.261 100 E C 1.040 177.632 176.600 -0.013 0.000 0.974 100 E CA 0.238 56.628 56.400 -0.016 0.000 0.936 100 E CB -0.007 29.685 29.700 -0.012 0.000 0.926 100 E HN 1.887 nan 8.360 nan 0.000 0.459 101 G N 3.038 111.830 108.800 -0.012 0.000 2.217 101 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 101 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 101 G C -0.185 174.709 174.900 -0.009 0.000 0.990 101 G CA 0.158 45.253 45.100 -0.008 0.000 0.627 101 G HN 0.679 nan 8.290 nan 0.000 0.522 102 D N 1.642 122.033 120.400 -0.015 0.000 2.402 102 D HA 0.432 5.072 4.640 0.000 0.000 0.235 102 D C 1.968 178.259 176.300 -0.016 0.000 1.226 102 D CA 0.720 54.711 54.000 -0.016 0.000 0.918 102 D CB 0.794 41.576 40.800 -0.030 0.000 1.043 102 D HN 0.392 nan 8.370 nan 0.000 0.506 103 T N -1.525 113.025 114.554 -0.006 0.000 3.113 103 T HA -0.151 4.199 4.350 0.000 0.000 0.263 103 T C 2.183 176.882 174.700 -0.001 0.000 1.143 103 T CA 0.398 62.496 62.100 -0.004 0.000 1.090 103 T CB -0.736 68.133 68.868 0.002 0.000 0.922 103 T HN 0.576 nan 8.240 nan 0.000 0.521 104 c N 0.010 118.610 118.600 0.001 0.000 2.409 104 c HA 0.078 4.648 4.570 0.000 0.000 0.288 104 c C 2.438 176.528 174.090 0.000 0.000 1.395 104 c CA -0.072 56.264 56.329 0.012 0.000 1.792 104 c CB -2.027 40.497 42.510 0.023 0.000 1.847 104 c HN 0.383 nan 8.230 nan 0.000 0.534 105 V N 2.091 121.992 119.914 -0.021 0.000 2.913 105 V HA -0.111 4.009 4.120 0.000 0.000 0.260 105 V C 1.941 178.029 176.094 -0.009 0.000 1.098 105 V CA 2.198 64.481 62.300 -0.029 0.000 1.121 105 V CB -0.778 31.021 31.823 -0.041 0.000 0.714 105 V HN 0.729 nan 8.190 nan 0.000 0.487 106 N N -0.010 118.689 118.700 -0.002 0.000 2.299 106 N HA 0.282 5.022 4.740 0.000 0.000 0.187 106 N C 0.598 176.115 175.510 0.011 0.000 1.099 106 N CA 0.327 53.379 53.050 0.004 0.000 0.867 106 N CB 0.213 38.701 38.487 0.002 0.000 0.974 106 N HN 0.466 nan 8.380 nan 0.000 0.477 107 A N 2.656 125.487 122.820 0.018 0.000 2.477 107 A HA 0.213 4.533 4.320 0.000 0.000 0.246 107 A C -1.933 175.668 177.584 0.028 0.000 1.078 107 A CA -0.945 51.107 52.037 0.026 0.000 0.770 107 A CB -0.036 18.988 19.000 0.039 0.000 1.011 107 A HN 0.066 nan 8.150 nan 0.000 0.494 108 P HA 0.274 nan 4.420 nan 0.000 0.272 108 P C -2.692 174.627 177.300 0.031 0.000 1.223 108 P CA -1.266 61.849 63.100 0.024 0.000 0.784 108 P CB -0.451 31.261 31.700 0.019 0.000 0.923 109 P HA 0.061 nan 4.420 nan 0.000 0.264 109 P C -0.120 177.197 177.300 0.028 0.000 1.183 109 P CA 0.481 63.601 63.100 0.033 0.000 0.763 109 P CB 0.056 31.772 31.700 0.027 0.000 0.807 110 I N -0.604 119.984 120.570 0.030 0.000 2.498 110 I HA 0.531 4.701 4.170 0.000 0.000 0.301 110 I C 0.562 176.687 176.117 0.014 0.000 0.984 110 I CA -0.418 60.894 61.300 0.021 0.000 1.204 110 I CB 2.111 40.122 38.000 0.018 0.000 1.362 110 I HN 0.268 nan 8.210 nan 0.000 0.471 111 S N 1.974 117.681 115.700 0.011 0.000 2.684 111 S HA 0.334 4.804 4.470 0.000 0.000 0.268 111 S C 0.318 174.923 174.600 0.008 0.000 1.075 111 S CA -0.518 57.687 58.200 0.009 0.000 1.184 111 S CB 0.209 63.415 63.200 0.011 0.000 1.129 111 S HN 0.604 nan 8.310 nan 0.000 0.630 112 K N 2.265 122.670 120.400 0.008 0.000 2.203 112 K HA 0.580 4.900 4.320 0.000 0.000 0.251 112 K C -3.235 173.369 176.600 0.007 0.000 0.944 112 K CA -2.617 53.675 56.287 0.009 0.000 0.829 112 K CB 0.796 33.304 32.500 0.012 0.000 1.125 112 K HN -0.022 nan 8.250 nan 0.000 0.430 113 P HA -0.047 nan 4.420 nan 0.000 0.261 113 P C 0.736 178.040 177.300 0.006 0.000 1.173 113 P CA 1.191 64.295 63.100 0.006 0.000 0.760 113 P CB 0.335 32.041 31.700 0.010 0.000 0.783 114 G N 1.879 110.680 108.800 0.002 0.000 2.345 114 G HA2 -0.223 3.738 3.960 0.000 0.000 0.218 114 G HA3 -0.223 3.738 3.960 0.000 0.000 0.218 114 G C 0.199 175.101 174.900 0.003 0.000 1.058 114 G CA -0.427 44.675 45.100 0.003 0.000 0.632 114 G HN 0.558 nan 8.290 nan 0.000 0.508 115 Q N 1.150 120.953 119.800 0.004 0.000 2.432 115 Q HA 0.470 4.810 4.340 0.000 0.000 0.264 115 Q C 0.370 176.371 176.000 0.002 0.000 1.035 115 Q CA 1.081 56.888 55.803 0.006 0.000 0.908 115 Q CB 0.558 29.301 28.738 0.008 0.000 1.280 115 Q HN 0.756 nan 8.270 nan 0.000 0.455 116 K N -0.129 120.276 120.400 0.009 0.000 2.597 116 K HA 0.596 4.916 4.320 0.000 0.000 0.282 116 K C -1.542 175.076 176.600 0.031 0.000 0.975 116 K CA -0.760 55.531 56.287 0.008 0.000 0.867 116 K CB 1.123 33.624 32.500 0.002 0.000 1.465 116 K HN 0.449 nan 8.250 nan 0.000 0.417 117 I N 1.640 122.240 120.570 0.051 0.000 2.466 117 I HA 0.299 4.469 4.170 0.000 0.000 0.289 117 I C -0.947 175.245 176.117 0.125 0.000 1.026 117 I CA -0.788 60.571 61.300 0.097 0.000 1.078 117 I CB 2.472 40.565 38.000 0.155 0.000 1.249 117 I HN 0.645 nan 8.210 nan 0.000 0.429 118 T N 4.474 119.088 114.554 0.100 0.000 2.829 118 T HA 0.294 4.644 4.350 0.000 0.000 0.280 118 T C -0.595 174.160 174.700 0.092 0.000 0.999 118 T CA -0.328 61.831 62.100 0.098 0.000 0.983 118 T CB 1.120 70.025 68.868 0.061 0.000 0.968 118 T HN 0.527 nan 8.240 nan 0.000 0.446 119 c N 4.639 123.300 118.600 0.102 0.000 2.184 119 c HA 0.227 4.797 4.570 0.000 0.000 0.328 119 c C 1.904 176.021 174.090 0.045 0.000 1.081 119 c CA -1.062 55.302 56.329 0.058 0.000 1.533 119 c CB -1.098 41.435 42.510 0.037 0.000 1.905 119 c HN 0.992 nan 8.230 nan 0.000 0.439 120 K N 0.931 121.351 120.400 0.033 0.000 2.211 120 K HA -0.146 4.174 4.320 0.000 0.000 0.204 120 K C 1.171 177.783 176.600 0.019 0.000 1.047 120 K CA 1.410 57.713 56.287 0.026 0.000 0.935 120 K CB 0.230 32.743 32.500 0.021 0.000 0.728 120 K HN 0.498 nan 8.250 nan 0.000 0.452 121 E N 1.191 121.399 120.200 0.013 0.000 2.086 121 E HA -0.090 4.261 4.350 0.000 0.000 0.190 121 E C 1.446 178.052 176.600 0.009 0.000 0.975 121 E CA 0.937 57.342 56.400 0.008 0.000 0.813 121 E CB -0.275 29.425 29.700 0.000 0.000 0.768 121 E HN 0.331 nan 8.360 nan 0.000 0.457 122 N N 0.651 119.357 118.700 0.010 0.000 2.412 122 N HA -0.057 4.683 4.740 0.000 0.000 0.184 122 N C -0.501 175.028 175.510 0.031 0.000 1.101 122 N CA 0.204 53.262 53.050 0.013 0.000 0.881 122 N CB 0.182 38.668 38.487 -0.001 0.000 0.969 122 N HN -0.176 nan 8.380 nan 0.000 0.459 123 K N 0.200 120.623 120.400 0.039 0.000 3.162 123 K HA -0.129 4.192 4.320 0.000 0.000 0.268 123 K C -0.591 176.053 176.600 0.074 0.000 1.062 123 K CA 0.975 57.291 56.287 0.048 0.000 0.769 123 K CB -2.854 29.667 32.500 0.036 0.000 1.274 123 K HN 0.561 nan 8.250 nan 0.000 0.478 124 T N -2.072 112.547 114.554 0.108 0.000 2.916 124 T HA 0.787 5.138 4.350 0.000 0.000 0.292 124 T C -0.323 174.525 174.700 0.246 0.000 1.055 124 T CA -0.645 61.567 62.100 0.186 0.000 1.009 124 T CB 3.151 72.162 68.868 0.239 0.000 1.118 124 T HN 0.296 nan 8.240 nan 0.000 0.497 125 E N 0.045 120.401 120.200 0.259 0.000 2.388 125 E HA 0.640 4.990 4.350 0.000 0.000 0.280 125 E C -1.690 174.824 176.600 -0.143 0.000 1.019 125 E CA -1.518 54.981 56.400 0.165 0.000 0.806 125 E CB 1.297 31.042 29.700 0.075 0.000 1.246 125 E HN 0.965 nan 8.360 nan 0.000 0.443 126 A N 1.990 124.650 122.820 -0.267 0.000 2.380 126 A HA 0.831 5.151 4.320 0.000 0.000 0.315 126 A C -1.075 176.403 177.584 -0.177 0.000 1.101 126 A CA -0.708 51.051 52.037 -0.463 0.000 0.771 126 A CB 1.795 20.346 19.000 -0.749 0.000 1.287 126 A HN 0.598 nan 8.150 nan 0.000 0.436 127 K N 2.050 122.361 120.400 -0.148 0.000 2.561 127 K HA 0.396 4.717 4.320 0.000 0.000 0.254 127 K C -1.662 174.902 176.600 -0.060 0.000 0.942 127 K CA -0.698 55.545 56.287 -0.073 0.000 0.818 127 K CB 1.080 33.551 32.500 -0.049 0.000 1.306 127 K HN 0.519 nan 8.250 nan 0.000 0.435 128 I N 5.458 126.005 120.570 -0.038 0.000 2.363 128 I HA 0.146 4.316 4.170 0.000 0.000 0.292 128 I C 0.403 176.511 176.117 -0.016 0.000 1.075 128 I CA -0.357 60.928 61.300 -0.026 0.000 1.333 128 I CB 0.368 38.359 38.000 -0.015 0.000 1.415 128 I HN 0.452 nan 8.210 nan 0.000 0.502 129 V N 5.957 125.862 119.914 -0.015 0.000 2.960 129 V HA 0.649 4.769 4.120 0.000 0.000 0.315 129 V C -0.553 175.540 176.094 -0.002 0.000 1.087 129 V CA -1.024 61.271 62.300 -0.008 0.000 0.982 129 V CB 2.567 34.383 31.823 -0.012 0.000 1.039 129 V HN 0.447 nan 8.190 nan 0.000 0.437 130 L N 2.589 123.814 121.223 0.004 0.000 2.272 130 L HA 0.586 4.926 4.340 0.000 0.000 0.289 130 L C -0.746 176.129 176.870 0.010 0.000 1.032 130 L CA -0.140 54.707 54.840 0.012 0.000 0.810 130 L CB 1.330 43.401 42.059 0.020 0.000 1.205 130 L HN 0.829 nan 8.230 nan 0.000 0.422 131 D N 2.243 122.650 120.400 0.011 0.000 2.192 131 D HA 0.141 4.781 4.640 0.000 0.000 0.246 131 D C 0.067 176.377 176.300 0.016 0.000 1.042 131 D CA -0.560 53.444 54.000 0.007 0.000 0.847 131 D CB 1.106 41.906 40.800 0.001 0.000 1.186 131 D HN 0.536 nan 8.370 nan 0.000 0.461 132 N N 2.784 121.493 118.700 0.015 0.000 3.245 132 N HA 0.072 4.812 4.740 0.000 0.000 0.296 132 N C 0.348 175.865 175.510 0.010 0.000 1.254 132 N CA -0.553 52.514 53.050 0.028 0.000 1.190 132 N CB 0.711 39.214 38.487 0.026 0.000 1.460 132 N HN 0.080 nan 8.380 nan 0.000 0.538 133 K N 0.853 121.247 120.400 -0.010 0.000 2.202 133 K HA 0.172 4.492 4.320 0.000 0.000 0.201 133 K C 1.531 178.078 176.600 -0.088 0.000 1.051 133 K CA 0.425 56.690 56.287 -0.038 0.000 0.977 133 K CB 0.200 32.676 32.500 -0.039 0.000 0.792 133 K HN 0.432 nan 8.250 nan 0.000 0.469 134 I N -0.425 120.058 120.570 -0.144 0.000 2.260 134 I HA -0.098 4.072 4.170 0.000 0.000 0.237 134 I C 0.480 176.305 176.117 -0.485 0.000 1.075 134 I CA 0.981 62.052 61.300 -0.383 0.000 1.376 134 I CB -0.016 37.654 38.000 -0.550 0.000 1.107 134 I HN -0.127 nan 8.210 nan 0.000 0.420 135 F N 2.689 122.668 119.950 0.048 0.000 2.701 135 F HA 0.323 4.850 4.527 0.000 0.000 0.315 135 F C -2.102 173.801 175.800 0.172 0.000 1.277 135 F CA -2.878 55.186 58.000 0.106 0.000 1.180 135 F CB -0.706 38.341 39.000 0.078 0.000 1.273 135 F HN -0.070 nan 8.300 nan 0.000 0.532 136 P HA 0.095 nan 4.420 nan 0.000 0.266 136 P C 0.892 178.262 177.300 0.116 0.000 1.195 136 P CA 0.872 64.052 63.100 0.134 0.000 0.768 136 P CB 1.195 32.932 31.700 0.062 0.000 0.838 137 G N 0.915 109.694 108.800 -0.035 0.000 2.136 137 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 137 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 137 G C -0.607 173.964 174.900 -0.548 0.000 0.989 137 G CA -0.062 44.871 45.100 -0.278 0.000 0.682 137 G HN 0.533 nan 8.290 nan 0.000 0.522 138 Y N -0.554 119.770 120.300 0.039 0.000 2.534 138 Y HA 0.692 5.242 4.550 0.001 0.000 0.345 138 Y C 0.412 176.322 175.900 0.017 0.000 1.031 138 Y CA -0.863 57.255 58.100 0.030 0.000 1.022 138 Y CB 1.679 40.167 38.460 0.047 0.000 1.292 138 Y HN 0.461 nan 8.280 nan 0.000 0.459 139 I N 0.383 121.058 120.570 0.175 0.000 2.865 139 I HA 0.756 4.926 4.170 0.000 0.000 0.302 139 I C -1.793 174.407 176.117 0.140 0.000 1.140 139 I CA -1.170 60.201 61.300 0.118 0.000 1.021 139 I CB 2.491 40.533 38.000 0.070 0.000 1.233 139 I HN 0.435 nan 8.210 nan 0.000 0.427 140 L N 4.931 126.242 121.223 0.146 0.000 2.330 140 L HA 0.701 5.041 4.340 0.000 0.000 0.271 140 L C -0.448 176.567 176.870 0.242 0.000 1.013 140 L CA -0.955 54.019 54.840 0.224 0.000 0.816 140 L CB 2.021 44.237 42.059 0.261 0.000 1.287 140 L HN 0.658 nan 8.230 nan 0.000 0.435 141 I N -0.577 120.124 120.570 0.218 0.000 2.686 141 I HA 0.547 4.717 4.170 0.000 0.000 0.295 141 I C -1.034 174.963 176.117 -0.201 0.000 1.114 141 I CA -0.839 60.484 61.300 0.037 0.000 1.038 141 I CB 2.208 40.238 38.000 0.051 0.000 1.238 141 I HN 0.539 nan 8.210 nan 0.000 0.420 142 K N 5.104 125.160 120.400 -0.573 0.000 2.265 142 K HA 0.870 5.190 4.320 0.000 0.000 0.267 142 K C -1.020 175.376 176.600 -0.341 0.000 0.994 142 K CA -0.200 55.553 56.287 -0.890 0.000 0.860 142 K CB 1.463 33.085 32.500 -1.463 0.000 1.099 142 K HN 0.976 nan 8.250 nan 0.000 0.448 143 A N 2.928 125.677 122.820 -0.117 0.000 2.564 143 A HA 0.281 4.601 4.320 0.000 0.000 0.291 143 A C -1.951 175.697 177.584 0.107 0.000 1.102 143 A CA -0.813 51.228 52.037 0.006 0.000 0.660 143 A CB 0.780 19.785 19.000 0.009 0.000 1.283 143 A HN 0.885 nan 8.150 nan 0.000 0.430 144 H N 0.449 119.520 119.070 0.002 0.000 2.690 144 H HA 0.617 5.173 4.556 0.000 0.000 0.289 144 H C -0.345 174.956 175.328 -0.047 0.000 1.089 144 H CA -0.285 55.764 56.048 0.002 0.000 1.299 144 H CB 0.593 30.345 29.762 -0.016 0.000 1.405 144 H HN 0.602 nan 8.280 nan 0.000 0.463 145 M N 5.840 125.155 119.600 -0.474 0.000 2.105 145 M HA 0.213 4.693 4.480 0.000 0.000 0.350 145 M C -1.208 174.861 176.300 -0.384 0.000 1.308 145 M CA -0.180 54.862 55.300 -0.430 0.000 1.108 145 M CB -0.188 32.046 32.600 -0.609 0.000 1.622 145 M HN 0.879 nan 8.290 nan 0.000 0.468 146 N N 1.919 120.509 118.700 -0.182 0.000 2.902 146 N HA 0.416 5.156 4.740 0.000 0.000 0.268 146 N C -0.362 175.113 175.510 -0.059 0.000 1.450 146 N CA -0.736 52.268 53.050 -0.078 0.000 0.819 146 N CB 0.344 38.864 38.487 0.055 0.000 1.540 146 N HN 0.427 nan 8.380 nan 0.000 0.545 147 D N -0.006 120.375 120.400 -0.032 0.000 2.149 147 D HA -0.145 4.495 4.640 0.000 0.000 0.198 147 D C 1.233 177.521 176.300 -0.021 0.000 0.990 147 D CA 1.398 55.381 54.000 -0.028 0.000 0.839 147 D CB 0.135 40.925 40.800 -0.017 0.000 0.948 147 D HN 0.657 nan 8.370 nan 0.000 0.460 148 K N 0.274 120.668 120.400 -0.010 0.000 2.057 148 K HA -0.026 4.294 4.320 0.000 0.000 0.206 148 K C 2.162 178.755 176.600 -0.013 0.000 1.050 148 K CA 0.350 56.633 56.287 -0.007 0.000 0.935 148 K CB -0.077 32.423 32.500 0.001 0.000 0.715 148 K HN 0.068 nan 8.250 nan 0.000 0.439 149 L N 0.919 122.130 121.223 -0.019 0.000 2.046 149 L HA -0.190 4.150 4.340 0.000 0.000 0.208 149 L C 2.088 178.933 176.870 -0.041 0.000 1.077 149 L CA 1.067 55.889 54.840 -0.030 0.000 0.747 149 L CB -0.294 41.737 42.059 -0.047 0.000 0.896 149 L HN 0.271 nan 8.230 nan 0.000 0.432 150 L N -0.400 120.791 121.223 -0.054 0.000 2.012 150 L HA -0.285 4.056 4.340 0.000 0.000 0.210 150 L C 2.624 179.480 176.870 -0.024 0.000 1.073 150 L CA 1.897 56.708 54.840 -0.050 0.000 0.748 150 L CB -0.812 41.213 42.059 -0.055 0.000 0.891 150 L HN 0.267 nan 8.230 nan 0.000 0.431 151 M N -1.638 117.951 119.600 -0.018 0.000 2.175 151 M HA -0.122 4.358 4.480 0.000 0.000 0.264 151 M C 2.364 178.662 176.300 -0.005 0.000 1.063 151 M CA 1.641 56.936 55.300 -0.008 0.000 1.119 151 M CB -1.364 31.231 32.600 -0.008 0.000 1.377 151 M HN 0.318 nan 8.290 nan 0.000 0.415 152 A N 0.616 123.432 122.820 -0.007 0.000 1.902 152 A HA -0.135 4.185 4.320 0.000 0.000 0.217 152 A C 2.234 179.818 177.584 -0.002 0.000 1.181 152 A CA 1.367 53.401 52.037 -0.005 0.000 0.623 152 A CB -0.822 18.174 19.000 -0.007 0.000 0.818 152 A HN 0.419 nan 8.150 nan 0.000 0.443 153 I N -0.560 120.008 120.570 -0.003 0.000 2.127 153 I HA -0.243 3.927 4.170 0.000 0.000 0.241 153 I C 2.649 178.778 176.117 0.020 0.000 1.075 153 I CA 1.713 63.016 61.300 0.005 0.000 1.334 153 I CB -0.253 37.747 38.000 0.000 0.000 1.040 153 I HN 0.379 nan 8.210 nan 0.000 0.405 154 E N 1.388 121.601 120.200 0.022 0.000 2.153 154 E HA -0.277 4.073 4.350 0.000 0.000 0.194 154 E C 2.058 178.681 176.600 0.037 0.000 0.988 154 E CA 1.306 57.730 56.400 0.040 0.000 0.811 154 E CB -0.053 29.664 29.700 0.028 0.000 0.746 154 E HN 0.402 nan 8.360 nan 0.000 0.466 155 K N 0.187 120.598 120.400 0.019 0.000 2.217 155 K HA -0.021 4.299 4.320 0.000 0.000 0.202 155 K C 0.096 176.699 176.600 0.006 0.000 1.051 155 K CA 0.647 56.940 56.287 0.011 0.000 0.952 155 K CB 0.052 32.553 32.500 0.002 0.000 0.736 155 K HN -0.067 nan 8.250 nan 0.000 0.453 156 T N 5.114 119.672 114.554 0.006 0.000 2.853 156 T HA 0.091 4.441 4.350 0.000 0.000 0.298 156 T C -2.522 172.169 174.700 -0.015 0.000 0.978 156 T CA -1.102 60.994 62.100 -0.006 0.000 1.152 156 T CB 1.105 69.971 68.868 -0.003 0.000 0.914 156 T HN 0.238 nan 8.240 nan 0.000 0.539 157 P HA 0.029 nan 4.420 nan 0.000 0.265 157 P C 0.312 177.537 177.300 -0.126 0.000 1.193 157 P CA 0.176 63.186 63.100 -0.149 0.000 0.765 157 P CB 0.353 31.904 31.700 -0.249 0.000 0.823 158 H N -1.517 117.533 119.070 -0.033 0.000 4.089 158 H HA -0.114 4.443 4.556 0.000 0.000 0.142 158 H C -0.166 174.906 175.328 -0.427 0.000 0.778 158 H CA 0.607 56.542 56.048 -0.188 0.000 1.258 158 H CB -1.989 27.686 29.762 -0.144 0.000 0.810 158 H HN 0.212 nan 8.280 nan 0.000 0.487 159 V N 2.903 122.738 119.914 -0.132 0.000 2.333 159 V HA 0.150 4.271 4.120 0.000 0.000 0.274 159 V C 1.114 177.193 176.094 -0.025 0.000 1.028 159 V CA -0.197 62.000 62.300 -0.172 0.000 0.851 159 V CB 0.655 32.450 31.823 -0.046 0.000 1.000 159 V HN -0.009 nan 8.190 nan 0.000 0.456 160 F N 3.745 123.702 119.950 0.013 0.000 2.118 160 F HA 0.248 4.775 4.527 0.000 0.000 0.293 160 F C 1.322 177.127 175.800 0.007 0.000 1.102 160 F CA 0.467 58.470 58.000 0.005 0.000 1.247 160 F CB -0.199 38.796 39.000 -0.009 0.000 1.017 160 F HN 0.616 nan 8.300 nan 0.000 0.475 161 R N -2.307 118.310 120.500 0.195 0.000 3.139 161 R HA 0.271 4.612 4.340 0.000 0.000 0.287 161 R C -3.505 172.861 176.300 0.110 0.000 0.978 161 R CA -1.491 54.681 56.100 0.120 0.000 0.837 161 R CB 0.381 30.748 30.300 0.112 0.000 1.330 161 R HN -0.301 nan 8.270 nan 0.000 0.527 162 P HA 0.147 nan 4.420 nan 0.000 0.276 162 P C -0.514 176.860 177.300 0.124 0.000 1.244 162 P CA -0.654 62.504 63.100 0.097 0.000 0.801 162 P CB 0.734 32.455 31.700 0.034 0.000 1.006 163 V N 3.668 123.679 119.914 0.163 0.000 2.446 163 V HA 0.068 4.188 4.120 0.000 0.000 0.276 163 V C 0.507 176.668 176.094 0.112 0.000 1.030 163 V CA 0.957 63.353 62.300 0.160 0.000 1.033 163 V CB -0.926 30.992 31.823 0.158 0.000 0.993 163 V HN 0.465 nan 8.190 nan 0.000 0.477 164 M N 5.094 124.746 119.600 0.088 0.000 2.664 164 M HA 0.679 5.159 4.480 0.000 0.000 0.314 164 M C -1.041 175.291 176.300 0.053 0.000 1.200 164 M CA -0.820 54.518 55.300 0.063 0.000 0.916 164 M CB 2.556 35.182 32.600 0.043 0.000 1.717 164 M HN 0.285 nan 8.290 nan 0.000 0.470 165 V N 0.894 120.834 119.914 0.044 0.000 2.569 165 V HA 0.546 4.666 4.120 0.000 0.000 0.301 165 V C 0.458 176.568 176.094 0.027 0.000 1.044 165 V CA -0.111 62.211 62.300 0.035 0.000 0.874 165 V CB 1.706 33.550 31.823 0.036 0.000 1.002 165 V HN 1.095 nan 8.190 nan 0.000 0.424 166 G N 3.736 112.549 108.800 0.021 0.000 2.283 166 G HA2 0.028 3.988 3.960 0.000 0.000 0.280 166 G HA3 0.028 3.988 3.960 0.000 0.000 0.280 166 G C 1.243 176.151 174.900 0.012 0.000 1.029 166 G CA 1.004 46.113 45.100 0.016 0.000 0.840 166 G HN 2.395 nan 8.290 nan 0.000 0.505 167 G N -1.732 107.076 108.800 0.013 0.000 2.205 167 G HA2 -0.276 3.684 3.960 0.000 0.000 0.261 167 G HA3 -0.276 3.684 3.960 0.000 0.000 0.261 167 G C 0.342 175.242 174.900 0.001 0.000 0.980 167 G CA 1.273 46.377 45.100 0.007 0.000 0.632 167 G HN 1.040 nan 8.290 nan 0.000 0.533 168 K N 0.778 121.182 120.400 0.006 0.000 2.203 168 K HA 0.526 4.846 4.320 0.000 0.000 0.251 168 K C -2.754 173.853 176.600 0.011 0.000 0.944 168 K CA -2.282 54.003 56.287 -0.002 0.000 0.829 168 K CB 2.052 34.555 32.500 0.005 0.000 1.125 168 K HN -0.085 nan 8.250 nan 0.000 0.430 169 P HA -0.028 nan 4.420 nan 0.000 0.267 169 P C -0.868 176.518 177.300 0.143 0.000 1.205 169 P CA -0.234 62.870 63.100 0.007 0.000 0.765 169 P CB 0.449 32.027 31.700 -0.203 0.000 0.828 170 V N 6.201 126.228 119.914 0.189 0.000 2.389 170 V HA 0.218 4.338 4.120 0.000 0.000 0.264 170 V C -1.705 174.533 176.094 0.240 0.000 1.049 170 V CA -1.869 60.541 62.300 0.182 0.000 0.932 170 V CB 0.437 32.320 31.823 0.099 0.000 1.011 170 V HN 0.543 nan 8.190 nan 0.000 0.475 171 P HA 0.242 nan 4.420 nan 0.000 0.271 171 P C -0.470 176.770 177.300 -0.100 0.000 1.216 171 P CA -0.113 62.904 63.100 -0.139 0.000 0.771 171 P CB 1.057 32.713 31.700 -0.074 0.000 0.864 172 L N 2.231 123.369 121.223 -0.142 0.000 2.439 172 L HA 0.357 4.697 4.340 0.000 0.000 0.259 172 L C 1.052 177.877 176.870 -0.075 0.000 1.129 172 L CA -1.018 53.773 54.840 -0.082 0.000 0.803 172 L CB 0.112 42.124 42.059 -0.079 0.000 1.161 172 L HN 0.208 nan 8.230 nan 0.000 0.462 173 K N 1.006 121.350 120.400 -0.092 0.000 2.378 173 K HA -0.025 4.295 4.320 0.000 0.000 0.288 173 K C 0.725 177.246 176.600 -0.133 0.000 1.057 173 K CA 0.112 56.347 56.287 -0.086 0.000 0.971 173 K CB 0.783 33.232 32.500 -0.085 0.000 0.975 173 K HN 0.460 nan 8.250 nan 0.000 0.475 174 E N 3.380 123.532 120.200 -0.079 0.000 2.086 174 E HA -0.276 4.074 4.350 0.000 0.000 0.200 174 E C 0.746 177.231 176.600 -0.193 0.000 1.012 174 E CA 1.895 58.232 56.400 -0.105 0.000 0.812 174 E CB 0.095 29.816 29.700 0.036 0.000 0.743 174 E HN 0.592 nan 8.360 nan 0.000 0.453 175 E N 0.248 120.376 120.200 -0.121 0.000 2.031 175 E HA -0.199 4.151 4.350 0.000 0.000 0.193 175 E C 2.139 178.646 176.600 -0.155 0.000 0.994 175 E CA 1.495 57.825 56.400 -0.117 0.000 0.800 175 E CB -0.513 29.143 29.700 -0.073 0.000 0.752 175 E HN 0.359 nan 8.360 nan 0.000 0.447 176 E N 0.647 120.755 120.200 -0.152 0.000 2.118 176 E HA -0.127 4.223 4.350 0.000 0.000 0.195 176 E C 2.054 178.511 176.600 -0.238 0.000 0.992 176 E CA 0.668 56.973 56.400 -0.159 0.000 0.804 176 E CB -0.110 29.509 29.700 -0.134 0.000 0.741 176 E HN 0.006 nan 8.360 nan 0.000 0.458 177 V N 0.104 119.804 119.914 -0.357 0.000 2.237 177 V HA -0.294 3.826 4.120 0.000 0.000 0.245 177 V C 2.416 178.232 176.094 -0.464 0.000 1.046 177 V CA 2.185 64.158 62.300 -0.545 0.000 1.007 177 V CB -0.654 30.569 31.823 -1.000 0.000 0.638 177 V HN 0.286 nan 8.190 nan 0.000 0.445 178 Q N 0.316 119.870 119.800 -0.411 0.000 2.077 178 Q HA -0.211 4.130 4.340 0.000 0.000 0.206 178 Q C 2.124 178.022 176.000 -0.170 0.000 0.989 178 Q CA 2.183 57.828 55.803 -0.262 0.000 0.853 178 Q CB -0.352 28.280 28.738 -0.176 0.000 0.907 178 Q HN 0.641 nan 8.270 nan 0.000 0.418 179 N N -0.278 118.336 118.700 -0.144 0.000 2.120 179 N HA -0.142 4.598 4.740 0.000 0.000 0.188 179 N C 1.797 177.260 175.510 -0.079 0.000 1.024 179 N CA 1.368 54.362 53.050 -0.092 0.000 0.852 179 N CB -0.265 38.176 38.487 -0.076 0.000 1.003 179 N HN 0.322 nan 8.380 nan 0.000 0.424 180 I N 1.089 121.596 120.570 -0.104 0.000 2.179 180 I HA -0.228 3.942 4.170 0.000 0.000 0.242 180 I C 2.138 178.228 176.117 -0.044 0.000 1.088 180 I CA 0.872 62.141 61.300 -0.052 0.000 1.357 180 I CB -0.166 37.771 38.000 -0.104 0.000 1.051 180 I HN 0.069 nan 8.210 nan 0.000 0.409 181 L N 0.093 121.244 121.223 -0.120 0.000 2.056 181 L HA -0.200 4.140 4.340 0.000 0.000 0.207 181 L C 2.091 178.933 176.870 -0.047 0.000 1.078 181 L CA 1.619 56.406 54.840 -0.090 0.000 0.749 181 L CB -0.715 41.252 42.059 -0.153 0.000 0.901 181 L HN 0.349 nan 8.230 nan 0.000 0.433 182 N N -0.644 118.022 118.700 -0.057 0.000 2.244 182 N HA -0.222 4.518 4.740 0.000 0.000 0.183 182 N C 1.845 177.344 175.510 -0.018 0.000 1.016 182 N CA 0.622 53.652 53.050 -0.034 0.000 0.866 182 N CB 0.066 38.529 38.487 -0.039 0.000 0.980 182 N HN 0.388 nan 8.380 nan 0.000 0.430 183 Q N 1.134 120.925 119.800 -0.016 0.000 2.083 183 Q HA -0.039 4.302 4.340 0.000 0.000 0.198 183 Q C 2.025 178.029 176.000 0.007 0.000 0.969 183 Q CA 0.880 56.681 55.803 -0.004 0.000 0.838 183 Q CB 0.142 28.880 28.738 0.000 0.000 0.900 183 Q HN 0.358 nan 8.270 nan 0.000 0.436 184 I N 0.582 121.165 120.570 0.022 0.000 2.208 184 I HA -0.314 3.856 4.170 0.000 0.000 0.245 184 I C 2.147 178.274 176.117 0.017 0.000 1.097 184 I CA 1.334 62.654 61.300 0.032 0.000 1.363 184 I CB -0.201 37.836 38.000 0.063 0.000 1.051 184 I HN 0.170 nan 8.210 nan 0.000 0.413 185 K N 0.541 120.947 120.400 0.010 0.000 2.097 185 K HA -0.128 4.192 4.320 0.000 0.000 0.206 185 K C 2.127 178.730 176.600 0.004 0.000 1.049 185 K CA 1.203 57.494 56.287 0.007 0.000 0.933 185 K CB -0.102 32.400 32.500 0.003 0.000 0.717 185 K HN 0.250 nan 8.250 nan 0.000 0.442 186 R N 0.164 120.665 120.500 0.001 0.000 2.276 186 R HA 0.018 4.358 4.340 0.000 0.000 0.203 186 R C 0.672 176.972 176.300 -0.000 0.000 1.017 186 R CA 0.391 56.490 56.100 -0.001 0.000 1.010 186 R CB -0.085 30.213 30.300 -0.003 0.000 0.900 186 R HN 0.209 nan 8.270 nan 0.000 0.469 187 G N 2.448 111.249 108.800 0.001 0.000 2.040 187 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 187 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 187 G C 0.343 175.241 174.900 -0.002 0.000 0.758 187 G CA 0.153 45.253 45.100 -0.001 0.000 1.069 187 G HN 0.110 nan 8.290 nan 0.000 0.367 188 V N 1.587 121.499 119.914 -0.004 0.000 2.923 188 V HA -0.133 3.987 4.120 0.000 0.000 0.286 188 V C 1.006 177.099 176.094 -0.001 0.000 1.376 188 V CA 0.746 63.045 62.300 -0.003 0.000 1.423 188 V CB 0.442 32.262 31.823 -0.006 0.000 0.865 188 V HN 0.516 nan 8.190 nan 0.000 0.514 189 K N 5.686 126.087 120.400 0.002 0.000 2.266 189 K HA 0.379 4.699 4.320 0.000 0.000 0.274 189 K C -1.861 174.745 176.600 0.009 0.000 1.090 189 K CA -1.628 54.662 56.287 0.005 0.000 0.925 189 K CB 0.900 33.403 32.500 0.005 0.000 1.225 189 K HN 0.525 nan 8.250 nan 0.000 0.458 190 P HA -0.078 nan 4.420 nan 0.000 0.269 190 P C -0.570 176.745 177.300 0.025 0.000 1.200 190 P CA 0.239 63.351 63.100 0.020 0.000 0.779 190 P CB 0.388 32.101 31.700 0.022 0.000 0.841 191 S N 0.670 116.392 115.700 0.036 0.000 2.669 191 S HA 0.406 4.877 4.470 0.000 0.000 0.315 191 S C -0.017 174.613 174.600 0.049 0.000 1.106 191 S CA -0.949 57.273 58.200 0.037 0.000 1.107 191 S CB 0.816 64.038 63.200 0.037 0.000 0.990 191 S HN 0.450 nan 8.310 nan 0.000 0.471 192 K N 0.881 121.303 120.400 0.036 0.000 2.178 192 K HA -0.231 4.089 4.320 0.000 0.000 0.116 192 K C -0.617 176.013 176.600 0.050 0.000 1.372 192 K CA 1.564 57.870 56.287 0.032 0.000 0.594 192 K CB -1.195 31.323 32.500 0.029 0.000 0.508 192 K HN 0.624 nan 8.250 nan 0.000 0.990 193 V N 1.239 121.183 119.914 0.051 0.000 2.711 193 V HA 0.079 4.200 4.120 0.000 0.000 0.304 193 V C 0.100 176.286 176.094 0.153 0.000 1.097 193 V CA -0.429 61.922 62.300 0.085 0.000 0.906 193 V CB 1.521 33.293 31.823 -0.084 0.000 1.015 193 V HN 0.780 nan 8.190 nan 0.000 0.427 194 E N 4.406 124.812 120.200 0.343 0.000 2.330 194 E HA 0.280 4.630 4.350 0.000 0.000 0.210 194 E C -0.628 176.228 176.600 0.427 0.000 1.256 194 E CA -0.027 56.554 56.400 0.302 0.000 1.346 194 E CB -0.081 29.763 29.700 0.240 0.000 1.308 194 E HN 0.704 nan 8.360 nan 0.000 0.441 195 F N -1.132 118.770 119.950 -0.080 0.000 2.643 195 F HA 0.258 4.785 4.527 0.001 0.000 0.310 195 F C -1.703 174.035 175.800 -0.103 0.000 1.017 195 F CA -1.580 56.342 58.000 -0.131 0.000 1.019 195 F CB -0.082 38.761 39.000 -0.260 0.000 1.269 195 F HN 0.046 nan 8.300 nan 0.000 0.513 196 E N 2.187 122.271 120.200 -0.192 0.000 2.423 196 E HA 0.427 4.777 4.350 0.000 0.000 0.269 196 E C -1.428 175.079 176.600 -0.156 0.000 0.948 196 E CA -1.475 54.773 56.400 -0.253 0.000 0.802 196 E CB 2.545 32.146 29.700 -0.165 0.000 1.339 196 E HN 0.756 nan 8.360 nan 0.000 0.445 197 K N -0.124 120.187 120.400 -0.149 0.000 2.511 197 K HA 0.232 4.552 4.320 0.000 0.000 0.280 197 K C 0.706 177.270 176.600 -0.060 0.000 1.008 197 K CA 0.714 56.943 56.287 -0.097 0.000 1.050 197 K CB 0.092 32.540 32.500 -0.088 0.000 0.889 197 K HN 0.896 nan 8.250 nan 0.000 0.484 198 G N 2.078 110.854 108.800 -0.040 0.000 2.313 198 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 198 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 198 G C -0.342 174.549 174.900 -0.015 0.000 1.023 198 G CA 0.016 45.101 45.100 -0.024 0.000 0.626 198 G HN 0.754 nan 8.290 nan 0.000 0.503 199 D N 1.736 122.126 120.400 -0.016 0.000 2.515 199 D HA 0.309 4.949 4.640 0.000 0.000 0.232 199 D C 0.710 177.011 176.300 0.001 0.000 1.157 199 D CA 0.832 54.831 54.000 -0.003 0.000 0.871 199 D CB 0.385 41.193 40.800 0.013 0.000 1.200 199 D HN 0.555 nan 8.370 nan 0.000 0.466 200 Q N 0.468 120.270 119.800 0.002 0.000 2.341 200 Q HA 0.509 4.849 4.340 0.000 0.000 0.268 200 Q C -0.535 175.466 176.000 0.001 0.000 1.013 200 Q CA -0.810 54.996 55.803 0.006 0.000 0.798 200 Q CB 2.053 30.796 28.738 0.008 0.000 1.253 200 Q HN 0.301 nan 8.270 nan 0.000 0.457 201 V N -0.400 119.515 119.914 0.002 0.000 3.074 201 V HA 0.679 4.799 4.120 0.000 0.000 0.314 201 V C -0.778 175.325 176.094 0.015 0.000 1.117 201 V CA -1.272 61.022 62.300 -0.009 0.000 1.014 201 V CB 2.240 34.036 31.823 -0.044 0.000 1.057 201 V HN 0.789 nan 8.190 nan 0.000 0.438 202 R N 1.687 122.196 120.500 0.015 0.000 2.310 202 R HA 0.627 4.967 4.340 0.000 0.000 0.324 202 R C -1.262 175.069 176.300 0.050 0.000 0.955 202 R CA -0.548 55.578 56.100 0.044 0.000 0.830 202 R CB 1.793 32.113 30.300 0.032 0.000 1.154 202 R HN 0.760 nan 8.270 nan 0.000 0.458 203 V N 7.189 127.160 119.914 0.095 0.000 2.475 203 V HA -0.055 4.065 4.120 0.000 0.000 0.292 203 V C 1.315 177.464 176.094 0.092 0.000 1.003 203 V CA 0.739 63.098 62.300 0.099 0.000 1.120 203 V CB 0.510 32.448 31.823 0.190 0.000 0.937 203 V HN 0.838 nan 8.190 nan 0.000 0.476 204 I N 3.304 123.909 120.570 0.057 0.000 4.025 204 I HA 0.345 4.515 4.170 0.000 0.000 0.336 204 I C 0.708 176.856 176.117 0.051 0.000 1.390 204 I CA 0.310 61.639 61.300 0.048 0.000 1.099 204 I CB 0.303 38.319 38.000 0.026 0.000 1.049 204 I HN 0.795 nan 8.210 nan 0.000 0.394 205 E N 0.167 120.405 120.200 0.064 0.000 2.335 205 E HA 0.514 4.865 4.350 0.000 0.000 0.280 205 E C -0.361 176.292 176.600 0.089 0.000 0.918 205 E CA -0.035 56.403 56.400 0.062 0.000 0.765 205 E CB 1.734 31.460 29.700 0.042 0.000 1.218 205 E HN 0.214 nan 8.360 nan 0.000 0.425 206 G N 3.645 112.502 108.800 0.095 0.000 2.631 206 G HA2 -0.176 3.784 3.960 0.000 0.000 0.504 206 G HA3 -0.176 3.784 3.960 0.000 0.000 0.504 206 G C -2.126 172.880 174.900 0.177 0.000 1.306 206 G CA -0.377 44.800 45.100 0.128 0.000 0.897 206 G HN 0.517 nan 8.290 nan 0.000 0.520 207 P HA 0.045 nan 4.420 nan 0.000 0.218 207 P C 1.544 178.948 177.300 0.173 0.000 1.148 207 P CA 1.370 64.573 63.100 0.171 0.000 0.822 207 P CB -0.079 31.712 31.700 0.152 0.000 0.784 208 F N -2.038 117.960 119.950 0.081 0.000 2.811 208 F HA 0.174 4.701 4.527 0.000 0.000 0.301 208 F C 1.482 177.425 175.800 0.237 0.000 1.151 208 F CA -0.262 57.815 58.000 0.128 0.000 1.412 208 F CB -1.143 37.855 39.000 -0.003 0.000 1.113 208 F HN -0.069 nan 8.300 nan 0.000 0.579 209 M N 1.141 120.926 119.600 0.308 0.000 2.216 209 M HA -0.183 4.297 4.480 0.000 0.000 0.328 209 M C 0.872 177.276 176.300 0.173 0.000 1.062 209 M CA 1.032 56.449 55.300 0.196 0.000 1.012 209 M CB 0.223 32.895 32.600 0.121 0.000 1.622 209 M HN 0.380 nan 8.290 nan 0.000 0.448 210 N N 0.552 119.314 118.700 0.104 0.000 2.924 210 N HA -0.229 4.511 4.740 0.000 0.000 0.210 210 N C -0.613 174.904 175.510 0.010 0.000 0.902 210 N CA 1.494 54.554 53.050 0.017 0.000 1.061 210 N CB -1.368 37.080 38.487 -0.065 0.000 0.985 210 N HN 0.590 nan 8.380 nan 0.000 0.600 211 F N 1.592 121.566 119.950 0.040 0.000 2.382 211 F HA 0.390 4.917 4.527 0.000 0.000 0.331 211 F C 1.526 177.357 175.800 0.050 0.000 1.121 211 F CA 0.524 58.549 58.000 0.041 0.000 1.183 211 F CB 1.036 40.088 39.000 0.087 0.000 1.207 211 F HN 0.030 nan 8.300 nan 0.000 0.555 212 T N 0.008 114.723 114.554 0.269 0.000 2.930 212 T HA 0.934 5.284 4.350 0.000 0.000 0.290 212 T C -0.370 174.424 174.700 0.158 0.000 1.052 212 T CA -0.424 61.770 62.100 0.157 0.000 1.017 212 T CB 1.831 70.747 68.868 0.080 0.000 1.137 212 T HN 0.932 nan 8.240 nan 0.000 0.511 213 G N 0.040 108.897 108.800 0.096 0.000 2.548 213 G HA2 0.568 4.528 3.960 0.000 0.000 0.301 213 G HA3 0.568 4.528 3.960 0.000 0.000 0.301 213 G C -1.399 173.525 174.900 0.040 0.000 1.349 213 G CA -0.795 44.349 45.100 0.074 0.000 0.792 213 G HN 0.852 nan 8.290 nan 0.000 0.481 214 T N 0.623 115.195 114.554 0.029 0.000 2.792 214 T HA 0.492 4.842 4.350 0.000 0.000 0.280 214 T C 0.058 174.761 174.700 0.004 0.000 0.990 214 T CA -0.309 61.800 62.100 0.014 0.000 0.960 214 T CB 1.680 70.555 68.868 0.012 0.000 0.939 214 T HN 0.490 nan 8.240 nan 0.000 0.439 215 V N 4.235 124.149 119.914 -0.001 0.000 2.450 215 V HA 0.061 4.182 4.120 0.000 0.000 0.281 215 V C 1.317 177.391 176.094 -0.033 0.000 1.019 215 V CA 0.518 62.813 62.300 -0.008 0.000 1.062 215 V CB 0.424 32.256 31.823 0.015 0.000 0.979 215 V HN 0.942 nan 8.190 nan 0.000 0.477 216 E N 3.143 123.318 120.200 -0.041 0.000 2.094 216 E HA 0.100 4.451 4.350 0.000 0.000 0.193 216 E C 0.682 177.227 176.600 -0.091 0.000 0.950 216 E CA 0.182 56.552 56.400 -0.050 0.000 0.842 216 E CB 0.546 30.231 29.700 -0.026 0.000 0.816 216 E HN 0.775 nan 8.360 nan 0.000 0.465 217 E N 1.133 121.257 120.200 -0.126 0.000 2.199 217 E HA 0.245 4.595 4.350 0.000 0.000 0.265 217 E C -0.889 175.446 176.600 -0.442 0.000 0.882 217 E CA -0.564 55.708 56.400 -0.213 0.000 0.759 217 E CB 1.780 31.408 29.700 -0.119 0.000 1.148 217 E HN -0.034 nan 8.360 nan 0.000 0.412 218 V N 2.232 121.867 119.914 -0.464 0.000 2.743 218 V HA 0.434 4.554 4.120 0.000 0.000 0.301 218 V C -0.286 175.514 176.094 -0.489 0.000 1.057 218 V CA -0.411 61.546 62.300 -0.572 0.000 1.006 218 V CB 1.456 32.754 31.823 -0.875 0.000 1.024 218 V HN 0.744 nan 8.190 nan 0.000 0.473 219 H N 3.125 122.293 119.070 0.163 0.000 2.471 219 H HA 0.358 4.914 4.556 0.000 0.000 0.234 219 H C -2.508 172.976 175.328 0.260 0.000 1.388 219 H CA -1.945 54.211 56.048 0.179 0.000 1.198 219 H CB 0.563 30.432 29.762 0.178 0.000 1.714 219 H HN 0.608 nan 8.280 nan 0.000 0.536 220 P HA 0.116 nan 4.420 nan 0.000 0.225 220 P C -0.156 177.231 177.300 0.146 0.000 1.768 220 P CA 0.245 63.511 63.100 0.276 0.000 0.943 220 P CB 0.089 31.908 31.700 0.199 0.000 1.936 221 E N -0.468 119.810 120.200 0.129 0.000 2.527 221 E HA 0.101 4.451 4.350 0.000 0.000 0.211 221 E C 1.024 177.642 176.600 0.029 0.000 1.031 221 E CA -0.136 56.298 56.400 0.057 0.000 1.654 221 E CB -0.012 29.718 29.700 0.051 0.000 2.873 221 E HN 0.090 nan 8.360 nan 0.000 1.109 222 K N 0.917 121.353 120.400 0.061 0.000 2.387 222 K HA 0.307 4.627 4.320 0.000 0.000 0.203 222 K C -0.276 176.336 176.600 0.020 0.000 1.030 222 K CA -0.345 55.951 56.287 0.015 0.000 1.099 222 K CB 0.745 33.235 32.500 -0.017 0.000 0.863 222 K HN -0.117 nan 8.250 nan 0.000 0.529 223 R N 1.958 122.486 120.500 0.046 0.000 3.059 223 R HA -0.220 4.120 4.340 0.000 0.000 0.251 223 R C -1.380 174.936 176.300 0.026 0.000 0.886 223 R CA 0.889 56.935 56.100 -0.091 0.000 0.634 223 R CB -1.460 28.665 30.300 -0.293 0.000 1.282 223 R HN 0.241 nan 8.270 nan 0.000 0.487 224 K N 0.041 120.676 120.400 0.391 0.000 2.315 224 K HA 0.746 5.066 4.320 0.000 0.000 0.264 224 K C -1.522 175.436 176.600 0.597 0.000 0.928 224 K CA -0.484 56.064 56.287 0.434 0.000 0.768 224 K CB 0.869 33.528 32.500 0.265 0.000 1.477 224 K HN 0.121 nan 8.250 nan 0.000 0.363 225 L N -2.389 119.113 121.223 0.464 0.000 2.765 225 L HA 0.391 4.731 4.340 0.000 0.000 0.254 225 L C -1.208 175.763 176.870 0.168 0.000 0.939 225 L CA -0.622 54.384 54.840 0.277 0.000 0.949 225 L CB 0.994 43.226 42.059 0.288 0.000 1.521 225 L HN 0.442 nan 8.230 nan 0.000 0.434 226 T N 1.833 116.425 114.554 0.063 0.000 2.738 226 T HA 0.703 5.053 4.350 0.000 0.000 0.298 226 T C -0.208 174.497 174.700 0.008 0.000 0.962 226 T CA -0.369 61.775 62.100 0.073 0.000 0.972 226 T CB 0.886 69.821 68.868 0.112 0.000 0.928 226 T HN 0.501 nan 8.240 nan 0.000 0.474 227 V N 5.339 125.247 119.914 -0.009 0.000 2.448 227 V HA 0.379 4.499 4.120 0.000 0.000 0.295 227 V C 0.171 176.264 176.094 -0.002 0.000 1.025 227 V CA -1.050 61.242 62.300 -0.012 0.000 0.859 227 V CB 1.659 33.468 31.823 -0.023 0.000 0.988 227 V HN 0.795 nan 8.190 nan 0.000 0.431 228 M N 6.078 125.685 119.600 0.012 0.000 2.194 228 M HA 0.448 4.928 4.480 0.000 0.000 0.347 228 M C -0.490 175.836 176.300 0.042 0.000 1.439 228 M CA 0.516 55.832 55.300 0.026 0.000 1.131 228 M CB 0.027 32.641 32.600 0.023 0.000 1.733 228 M HN 0.435 nan 8.290 nan 0.000 0.467 229 I N 1.058 121.659 120.570 0.051 0.000 2.646 229 I HA 0.295 4.465 4.170 0.000 0.000 0.299 229 I C 0.304 176.458 176.117 0.062 0.000 1.036 229 I CA -0.726 60.616 61.300 0.069 0.000 1.074 229 I CB 2.289 40.322 38.000 0.054 0.000 1.258 229 I HN 0.544 nan 8.210 nan 0.000 0.430 230 S N 6.334 122.090 115.700 0.094 0.000 2.452 230 S HA 0.655 5.125 4.470 0.000 0.000 0.284 230 S C -0.653 174.011 174.600 0.107 0.000 1.171 230 S CA -0.446 57.809 58.200 0.092 0.000 1.064 230 S CB -0.004 63.250 63.200 0.090 0.000 0.967 230 S HN 0.412 nan 8.310 nan 0.000 0.484 231 I N 4.452 125.073 120.570 0.084 0.000 2.468 231 I HA 0.405 4.575 4.170 0.000 0.000 0.285 231 I C -0.755 175.483 176.117 0.201 0.000 1.039 231 I CA -0.917 60.426 61.300 0.072 0.000 1.074 231 I CB 1.049 39.068 38.000 0.031 0.000 1.228 231 I HN 0.695 nan 8.210 nan 0.000 0.436 232 F N 4.720 124.713 119.950 0.071 0.000 3.091 232 F HA -0.230 4.297 4.527 0.000 0.000 0.288 232 F C 1.578 177.400 175.800 0.036 0.000 0.907 232 F CA 1.151 59.178 58.000 0.045 0.000 1.028 232 F CB -1.710 37.308 39.000 0.029 0.000 1.022 232 F HN 0.941 nan 8.300 nan 0.000 0.665 233 G N -0.832 108.057 108.800 0.149 0.000 2.189 233 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 233 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 233 G C 0.330 175.287 174.900 0.095 0.000 0.975 233 G CA 0.197 45.361 45.100 0.106 0.000 0.644 233 G HN 0.383 nan 8.290 nan 0.000 0.537 234 R N 0.103 120.671 120.500 0.113 0.000 2.255 234 R HA 0.435 4.776 4.340 0.000 0.000 0.326 234 R C 0.501 176.844 176.300 0.073 0.000 0.986 234 R CA -0.939 55.212 56.100 0.086 0.000 0.847 234 R CB 0.846 31.200 30.300 0.091 0.000 1.111 234 R HN 0.154 nan 8.270 nan 0.000 0.452 235 M N 3.038 122.672 119.600 0.056 0.000 2.522 235 M HA 0.067 4.547 4.480 0.000 0.000 0.333 235 M C -0.103 176.224 176.300 0.046 0.000 1.632 235 M CA 0.524 55.853 55.300 0.048 0.000 1.293 235 M CB -0.475 32.148 32.600 0.038 0.000 1.857 235 M HN 0.298 nan 8.290 nan 0.000 0.456 236 T N 6.028 120.612 114.554 0.050 0.000 2.837 236 T HA 0.430 4.780 4.350 0.000 0.000 0.285 236 T C -2.362 172.367 174.700 0.049 0.000 0.984 236 T CA -1.265 60.867 62.100 0.053 0.000 1.049 236 T CB 1.062 69.968 68.868 0.062 0.000 0.947 236 T HN 0.314 nan 8.240 nan 0.000 0.472 237 P HA 0.393 nan 4.420 nan 0.000 0.286 237 P C -0.986 176.324 177.300 0.017 0.000 1.321 237 P CA -0.275 62.843 63.100 0.029 0.000 0.790 237 P CB 0.584 32.301 31.700 0.029 0.000 0.897 238 V N 3.915 123.816 119.914 -0.021 0.000 2.919 238 V HA 0.468 4.588 4.120 0.000 0.000 0.316 238 V C 0.063 176.082 176.094 -0.124 0.000 1.077 238 V CA -0.698 61.526 62.300 -0.127 0.000 0.977 238 V CB 2.375 34.034 31.823 -0.274 0.000 1.039 238 V HN 0.417 nan 8.190 nan 0.000 0.441 239 E N 3.140 123.231 120.200 -0.182 0.000 2.246 239 E HA 0.713 5.063 4.350 0.000 0.000 0.266 239 E C -1.735 174.790 176.600 -0.125 0.000 0.880 239 E CA -0.580 55.772 56.400 -0.080 0.000 0.762 239 E CB 2.551 32.239 29.700 -0.020 0.000 1.180 239 E HN 0.433 nan 8.360 nan 0.000 0.416 240 L N 1.642 122.835 121.223 -0.050 0.000 2.422 240 L HA 0.397 4.737 4.340 0.000 0.000 0.264 240 L C -0.871 176.048 176.870 0.080 0.000 0.984 240 L CA -1.060 53.756 54.840 -0.040 0.000 0.819 240 L CB 2.064 44.064 42.059 -0.098 0.000 1.330 240 L HN 0.437 nan 8.230 nan 0.000 0.410 241 D N 3.403 123.859 120.400 0.093 0.000 3.057 241 D HA 0.361 5.001 4.640 0.000 0.000 0.246 241 D C -0.787 175.693 176.300 0.300 0.000 1.238 241 D CA -0.040 54.064 54.000 0.173 0.000 0.949 241 D CB -0.229 40.588 40.800 0.029 0.000 1.086 241 D HN 0.309 nan 8.370 nan 0.000 0.487 242 F N 0.138 119.988 119.950 -0.166 0.000 2.975 242 F HA -0.186 4.341 4.527 0.000 0.000 0.319 242 F C 0.393 176.119 175.800 -0.123 0.000 0.976 242 F CA -0.195 57.681 58.000 -0.208 0.000 1.072 242 F CB -2.127 36.734 39.000 -0.233 0.000 1.165 242 F HN 0.161 nan 8.300 nan 0.000 0.758 243 D N -0.383 120.047 120.400 0.049 0.000 2.349 243 D HA 0.128 4.768 4.640 0.000 0.000 0.214 243 D C 0.898 177.203 176.300 0.008 0.000 1.063 243 D CA 0.625 54.640 54.000 0.025 0.000 0.847 243 D CB 0.282 41.087 40.800 0.007 0.000 0.933 243 D HN 0.546 nan 8.370 nan 0.000 0.513 244 Q N -0.772 119.011 119.800 -0.028 0.000 2.445 244 Q HA 0.635 4.975 4.340 0.000 0.000 0.281 244 Q C -0.724 175.243 176.000 -0.055 0.000 1.101 244 Q CA -1.170 54.612 55.803 -0.035 0.000 0.833 244 Q CB 1.355 30.066 28.738 -0.044 0.000 1.416 244 Q HN -0.099 nan 8.270 nan 0.000 0.451 245 V N -0.495 119.399 119.914 -0.033 0.000 2.975 245 V HA 0.573 4.693 4.120 0.000 0.000 0.318 245 V C -1.034 175.037 176.094 -0.038 0.000 1.077 245 V CA -0.804 61.476 62.300 -0.033 0.000 1.000 245 V CB 2.007 33.823 31.823 -0.011 0.000 1.066 245 V HN 0.911 nan 8.190 nan 0.000 0.452 246 E N 3.118 123.297 120.200 -0.035 0.000 2.175 246 E HA 0.495 4.845 4.350 0.000 0.000 0.278 246 E C -0.561 176.032 176.600 -0.012 0.000 0.969 246 E CA -0.647 55.737 56.400 -0.027 0.000 0.796 246 E CB 1.124 30.807 29.700 -0.028 0.000 1.104 246 E HN 0.736 nan 8.360 nan 0.000 0.395 247 K N 0.000 120.396 120.400 -0.006 0.000 2.780 247 K HA 0.000 4.320 4.320 0.000 0.000 0.191 247 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 247 K CB 0.000 32.501 32.500 0.001 0.000 1.064 247 K HN 0.000 nan 8.250 nan 0.000 0.543