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 3gue_1_B DATA FIRST_RESID 8 DATA SEQUENCE SGAALACLEK MQASGVEEKC IHIFLIQHAL VRKGETGYIP EKSISPVESL DATA SEQUENCE PFLXXXXXXX XXXALLRQAV VLKLNGGLGT GMGLNGPKSL LQVKNGQTFL DATA SEQUENCE DFTALQLEHF RQVRNXXVPF MLMNSFSTSG ETKNFLRKYP TLYEVFDSDI DATA SEQUENCE ELMQNRVPKI RQDNFFPVTY EADPTCEWVP PGHGDVYTVL YSSGKLDYLL DATA SEQUENCE GKGYRYMFIS NGDNLGATLD VRLLDYMHEK QLGFLMEVCR RTESDKKGGH DATA SEQUENCE LAYKDVIDXX XXXXRRRFVL RESAQCPKED EDSFQNIAKH CFFNTNNIWI DATA SEQUENCE NLMELKKMMD EQLGVLRLPV MRNPKTVNPQ DSQSTKVYQL EVAMGAAISL DATA SEQUENCE FDRSEAVVVP RERFAPVKTC SDLLALRSDA YQVTEDQRLV LCEERNGKPP DATA SEQUENCE AIDLDGEHYK MIDGFEKLVK GGVPSLRQCT SLTVRGLVEF GADVSVRGNV DATA SEQUENCE VIKNLKEEPL IIGSGRVLDN EVVVV 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.560 174.600 -0.067 0.000 1.055 8 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 8 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 9 G N 1.999 110.784 108.800 -0.025 0.000 2.459 9 G HA2 -0.001 3.962 3.960 0.005 0.000 0.217 9 G HA3 -0.001 3.962 3.960 0.005 0.000 0.217 9 G C 1.681 176.295 174.900 -0.477 0.000 1.183 9 G CA 1.168 46.242 45.100 -0.044 0.000 0.776 9 G HN 0.807 nan 8.290 nan 0.000 0.552 10 A N 1.226 123.608 122.820 -0.730 0.000 1.892 10 A HA 0.150 4.473 4.320 0.005 0.000 0.218 10 A C 2.840 180.005 177.584 -0.698 0.000 1.188 10 A CA 2.637 53.976 52.037 -1.163 0.000 0.631 10 A CB -0.917 17.914 19.000 -0.282 0.000 0.822 10 A HN 0.914 nan 8.150 nan 0.000 0.447 11 A N -0.588 121.913 122.820 -0.531 0.000 1.933 11 A HA -0.015 4.308 4.320 0.005 0.000 0.218 11 A C 2.174 179.564 177.584 -0.323 0.000 1.175 11 A CA 1.476 53.176 52.037 -0.562 0.000 0.628 11 A CB -0.559 18.226 19.000 -0.358 0.000 0.814 11 A HN 0.478 nan 8.150 nan 0.000 0.444 12 L N -0.892 120.183 121.223 -0.246 0.000 2.093 12 L HA -0.169 4.174 4.340 0.005 0.000 0.208 12 L C 3.065 179.851 176.870 -0.139 0.000 1.085 12 L CA 0.904 55.656 54.840 -0.147 0.000 0.755 12 L CB -0.443 41.562 42.059 -0.091 0.000 0.904 12 L HN 0.445 nan 8.230 nan 0.000 0.435 13 A N -0.868 121.819 122.820 -0.221 0.000 1.902 13 A HA -0.219 4.104 4.320 0.005 0.000 0.217 13 A C 2.389 179.892 177.584 -0.135 0.000 1.181 13 A CA 1.798 53.745 52.037 -0.150 0.000 0.623 13 A CB -1.071 17.804 19.000 -0.209 0.000 0.818 13 A HN 0.530 nan 8.150 nan 0.000 0.443 14 C N -1.382 117.803 119.300 -0.190 0.000 2.453 14 C HA -0.026 4.437 4.460 0.005 0.000 0.277 14 C C 2.516 177.449 174.990 -0.095 0.000 1.262 14 C CA 0.924 59.856 59.018 -0.143 0.000 1.718 14 C CB -1.500 26.206 27.740 -0.056 0.000 2.031 14 C HN 0.694 nan 8.230 nan 0.000 0.480 15 L N 1.584 122.762 121.223 -0.076 0.000 1.997 15 L HA -0.233 4.110 4.340 0.005 0.000 0.216 15 L C 2.474 179.337 176.870 -0.012 0.000 1.074 15 L CA 2.112 56.934 54.840 -0.030 0.000 0.763 15 L CB -0.747 41.292 42.059 -0.033 0.000 0.890 15 L HN 0.409 nan 8.230 nan 0.000 0.434 16 E N -0.608 119.581 120.200 -0.019 0.000 2.031 16 E HA -0.300 4.053 4.350 0.005 0.000 0.193 16 E C 2.214 178.831 176.600 0.028 0.000 0.994 16 E CA 1.594 57.996 56.400 0.004 0.000 0.800 16 E CB -0.253 29.449 29.700 0.003 0.000 0.752 16 E HN 0.470 nan 8.360 nan 0.000 0.447 17 K N 0.634 121.047 120.400 0.021 0.000 2.057 17 K HA -0.151 4.172 4.320 0.005 0.000 0.207 17 K C 2.143 178.878 176.600 0.224 0.000 1.049 17 K CA 1.413 57.748 56.287 0.079 0.000 0.931 17 K CB 0.034 32.508 32.500 -0.044 0.000 0.714 17 K HN 0.069 nan 8.250 nan 0.000 0.440 18 M N 0.157 119.857 119.600 0.166 0.000 2.123 18 M HA -0.149 4.334 4.480 0.005 0.000 0.263 18 M C 2.350 178.703 176.300 0.090 0.000 1.069 18 M CA 1.509 56.935 55.300 0.210 0.000 1.133 18 M CB -0.285 32.357 32.600 0.071 0.000 1.356 18 M HN 0.185 nan 8.290 nan 0.000 0.415 19 Q N 0.455 120.286 119.800 0.053 0.000 2.030 19 Q HA -0.170 4.173 4.340 0.005 0.000 0.204 19 Q C 2.304 178.317 176.000 0.022 0.000 0.986 19 Q CA 1.854 57.674 55.803 0.028 0.000 0.843 19 Q CB -0.348 28.402 28.738 0.021 0.000 0.904 19 Q HN 0.587 nan 8.270 nan 0.000 0.420 20 A N 0.398 123.240 122.820 0.037 0.000 1.986 20 A HA -0.218 4.105 4.320 0.005 0.000 0.220 20 A C 2.105 179.694 177.584 0.008 0.000 1.171 20 A CA 1.952 54.006 52.037 0.029 0.000 0.640 20 A CB -0.608 18.421 19.000 0.047 0.000 0.811 20 A HN 0.355 nan 8.150 nan 0.000 0.451 21 S N -1.894 113.810 115.700 0.006 0.000 2.558 21 S HA 0.322 4.795 4.470 0.005 0.000 0.217 21 S C 1.323 175.836 174.600 -0.146 0.000 0.975 21 S CA 1.285 59.421 58.200 -0.107 0.000 0.912 21 S CB -0.379 62.672 63.200 -0.249 0.000 0.776 21 S HN 1.931 nan 8.310 nan 0.000 0.526 22 G N 0.462 109.213 108.800 -0.082 0.000 2.141 22 G HA2 -0.221 3.742 3.960 0.005 0.000 0.242 22 G HA3 -0.221 3.742 3.960 0.005 0.000 0.242 22 G C 0.052 174.905 174.900 -0.080 0.000 0.982 22 G CA 0.051 45.105 45.100 -0.076 0.000 0.662 22 G HN 0.630 nan 8.290 nan 0.000 0.527 23 V N 1.338 121.205 119.914 -0.080 0.000 2.694 23 V HA 0.198 4.321 4.120 0.005 0.000 0.306 23 V C 1.322 177.407 176.094 -0.015 0.000 1.054 23 V CA -0.013 62.255 62.300 -0.054 0.000 1.161 23 V CB 1.379 33.191 31.823 -0.018 0.000 0.916 23 V HN 0.466 nan 8.190 nan 0.000 0.490 24 E N 2.847 123.044 120.200 -0.005 0.000 2.437 24 E HA -0.074 4.279 4.350 0.005 0.000 0.263 24 E C 0.885 177.506 176.600 0.036 0.000 1.030 24 E CA -0.032 56.375 56.400 0.011 0.000 0.934 24 E CB 1.017 30.727 29.700 0.017 0.000 0.943 24 E HN 0.733 nan 8.360 nan 0.000 0.444 25 E N 3.582 123.802 120.200 0.034 0.000 2.072 25 E HA -0.160 4.193 4.350 0.005 0.000 0.191 25 E C 1.482 178.135 176.600 0.087 0.000 0.985 25 E CA 1.446 57.876 56.400 0.050 0.000 0.801 25 E CB 0.002 29.718 29.700 0.027 0.000 0.750 25 E HN 0.319 nan 8.360 nan 0.000 0.452 26 K N -0.110 120.341 120.400 0.084 0.000 2.147 26 K HA -0.071 4.252 4.320 0.005 0.000 0.205 26 K C 2.194 178.896 176.600 0.170 0.000 1.049 26 K CA 1.105 57.467 56.287 0.124 0.000 0.936 26 K CB -1.009 31.560 32.500 0.114 0.000 0.722 26 K HN 0.327 nan 8.250 nan 0.000 0.446 27 C N 0.028 119.409 119.300 0.134 0.000 2.436 27 C HA -0.024 4.438 4.460 0.005 0.000 0.277 27 C C 2.338 177.431 174.990 0.172 0.000 1.241 27 C CA 0.617 59.719 59.018 0.140 0.000 1.721 27 C CB -0.979 26.821 27.740 0.099 0.000 2.043 27 C HN 0.548 nan 8.230 nan 0.000 0.472 28 I N 0.294 120.948 120.570 0.140 0.000 2.118 28 I HA -0.264 3.909 4.170 0.005 0.000 0.241 28 I C 2.762 178.996 176.117 0.195 0.000 1.070 28 I CA 2.270 63.659 61.300 0.149 0.000 1.327 28 I CB -1.188 36.870 38.000 0.096 0.000 1.034 28 I HN 0.585 nan 8.210 nan 0.000 0.405 29 H N 1.718 120.843 119.070 0.091 0.000 2.265 29 H HA -0.221 4.338 4.556 0.005 0.000 0.293 29 H C 2.404 177.779 175.328 0.078 0.000 1.089 29 H CA 2.541 58.631 56.048 0.070 0.000 1.244 29 H CB -0.103 29.689 29.762 0.049 0.000 1.355 29 H HN 0.271 nan 8.280 nan 0.000 0.485 30 I N -0.116 120.518 120.570 0.107 0.000 2.226 30 I HA -0.274 3.899 4.170 0.005 0.000 0.245 30 I C 2.626 178.768 176.117 0.041 0.000 1.100 30 I CA 1.217 62.542 61.300 0.042 0.000 1.374 30 I CB -0.512 37.558 38.000 0.117 0.000 1.057 30 I HN 0.173 nan 8.210 nan 0.000 0.413 31 F N 1.755 121.703 119.950 -0.004 0.000 2.126 31 F HA -0.228 4.302 4.527 0.005 0.000 0.299 31 F C 2.236 178.029 175.800 -0.011 0.000 1.096 31 F CA 1.671 59.675 58.000 0.008 0.000 1.255 31 F CB -0.208 38.813 39.000 0.035 0.000 0.997 31 F HN -0.115 nan 8.300 nan 0.000 0.479 32 L N -0.272 120.991 121.223 0.068 0.000 2.042 32 L HA -0.268 4.075 4.340 0.005 0.000 0.210 32 L C 2.441 179.203 176.870 -0.180 0.000 1.076 32 L CA 0.757 55.553 54.840 -0.073 0.000 0.749 32 L CB -0.832 41.202 42.059 -0.041 0.000 0.893 32 L HN 0.176 nan 8.230 nan 0.000 0.432 33 I N 0.062 120.498 120.570 -0.223 0.000 2.118 33 I HA -0.338 3.835 4.170 0.005 0.000 0.241 33 I C 2.652 178.646 176.117 -0.206 0.000 1.070 33 I CA 1.584 62.754 61.300 -0.216 0.000 1.327 33 I CB -1.307 36.560 38.000 -0.221 0.000 1.034 33 I HN 0.357 nan 8.210 nan 0.000 0.405 34 Q N -0.931 118.726 119.800 -0.238 0.000 2.084 34 Q HA -0.245 4.098 4.340 0.005 0.000 0.202 34 Q C 2.363 178.146 176.000 -0.363 0.000 0.978 34 Q CA 1.539 57.172 55.803 -0.283 0.000 0.844 34 Q CB -0.434 28.131 28.738 -0.288 0.000 0.898 34 Q HN 0.568 nan 8.270 nan 0.000 0.426 35 H N 0.502 119.220 119.070 -0.587 0.000 2.352 35 H HA -0.127 4.432 4.556 0.005 0.000 0.299 35 H C 1.895 177.001 175.328 -0.370 0.000 1.097 35 H CA 1.728 57.456 56.048 -0.534 0.000 1.311 35 H CB 0.058 29.489 29.762 -0.553 0.000 1.377 35 H HN 0.291 nan 8.280 nan 0.000 0.504 36 A N 1.142 123.879 122.820 -0.138 0.000 1.865 36 A HA -0.168 4.154 4.320 0.005 0.000 0.217 36 A C 2.615 180.053 177.584 -0.243 0.000 1.191 36 A CA 1.586 53.532 52.037 -0.151 0.000 0.623 36 A CB -0.859 18.067 19.000 -0.123 0.000 0.826 36 A HN 0.346 nan 8.150 nan 0.000 0.444 37 L N -0.407 120.670 121.223 -0.244 0.000 1.990 37 L HA -0.173 4.170 4.340 0.005 0.000 0.213 37 L C 2.684 179.360 176.870 -0.323 0.000 1.072 37 L CA 1.704 56.396 54.840 -0.245 0.000 0.755 37 L CB -1.058 40.872 42.059 -0.214 0.000 0.889 37 L HN 0.223 nan 8.230 nan 0.000 0.432 38 V N -0.471 119.200 119.914 -0.405 0.000 2.261 38 V HA -0.305 3.818 4.120 0.005 0.000 0.246 38 V C 2.717 178.376 176.094 -0.725 0.000 1.047 38 V CA 1.981 63.991 62.300 -0.483 0.000 1.015 38 V CB -0.663 30.890 31.823 -0.450 0.000 0.642 38 V HN 0.491 nan 8.190 nan 0.000 0.446 39 R N 0.562 120.450 120.500 -1.020 0.000 2.091 39 R HA -0.219 4.123 4.340 0.005 0.000 0.238 39 R C 2.186 178.059 176.300 -0.711 0.000 1.136 39 R CA 1.934 57.187 56.100 -1.412 0.000 0.959 39 R CB -0.225 29.512 30.300 -0.938 0.000 0.856 39 R HN 0.441 nan 8.270 nan 0.000 0.437 40 K N -1.478 118.664 120.400 -0.430 0.000 2.486 40 K HA 0.057 4.379 4.320 0.005 0.000 0.194 40 K C 0.807 177.288 176.600 -0.198 0.000 1.033 40 K CA 0.699 56.837 56.287 -0.248 0.000 1.004 40 K CB 0.570 32.958 32.500 -0.186 0.000 0.798 40 K HN 0.579 nan 8.250 nan 0.000 0.495 41 G N 1.329 109.984 108.800 -0.241 0.000 2.370 41 G HA2 -0.198 3.765 3.960 0.005 0.000 0.174 41 G HA3 -0.198 3.765 3.960 0.005 0.000 0.174 41 G C -0.464 174.326 174.900 -0.183 0.000 1.002 41 G CA -0.494 44.507 45.100 -0.165 0.000 0.730 41 G HN 0.236 nan 8.290 nan 0.000 0.497 42 E N 2.016 122.081 120.200 -0.225 0.000 2.415 42 E HA 0.411 4.764 4.350 0.005 0.000 0.260 42 E C 1.704 178.111 176.600 -0.322 0.000 1.016 42 E CA 0.954 57.213 56.400 -0.235 0.000 0.924 42 E CB 0.772 30.339 29.700 -0.222 0.000 0.961 42 E HN 0.419 nan 8.360 nan 0.000 0.459 43 T N 1.546 115.878 114.554 -0.371 0.000 3.067 43 T HA 0.177 4.530 4.350 0.005 0.000 0.257 43 T C 1.543 175.859 174.700 -0.640 0.000 1.105 43 T CA 0.287 61.999 62.100 -0.647 0.000 1.104 43 T CB -0.221 68.045 68.868 -1.003 0.000 0.925 43 T HN 0.831 nan 8.240 nan 0.000 0.498 44 G N 0.736 109.320 108.800 -0.361 0.000 2.166 44 G HA2 -0.268 3.694 3.960 0.005 0.000 0.260 44 G HA3 -0.268 3.694 3.960 0.005 0.000 0.260 44 G C -0.115 174.744 174.900 -0.069 0.000 0.986 44 G CA 0.243 45.221 45.100 -0.203 0.000 0.683 44 G HN 0.586 nan 8.290 nan 0.000 0.527 45 Y N -0.356 119.907 120.300 -0.062 0.000 2.397 45 Y HA 0.501 5.054 4.550 0.005 0.000 0.335 45 Y C 1.349 177.234 175.900 -0.026 0.000 1.213 45 Y CA -1.029 57.045 58.100 -0.043 0.000 1.391 45 Y CB 0.532 38.971 38.460 -0.035 0.000 1.293 45 Y HN 0.138 nan 8.280 nan 0.000 0.557 46 I N 6.083 126.754 120.570 0.167 0.000 2.460 46 I HA 0.228 4.401 4.170 0.005 0.000 0.277 46 I C -2.314 173.846 176.117 0.071 0.000 1.057 46 I CA -2.117 59.237 61.300 0.090 0.000 1.179 46 I CB 0.940 38.974 38.000 0.057 0.000 1.329 46 I HN 0.324 nan 8.210 nan 0.000 0.478 47 P HA 0.048 nan 4.420 nan 0.000 0.271 47 P C 0.603 177.945 177.300 0.069 0.000 1.218 47 P CA -0.054 63.075 63.100 0.048 0.000 0.780 47 P CB 1.223 32.953 31.700 0.049 0.000 0.901 48 E N 2.487 122.732 120.200 0.075 0.000 2.147 48 E HA -0.234 4.119 4.350 0.005 0.000 0.199 48 E C 1.292 177.954 176.600 0.104 0.000 1.005 48 E CA 1.813 58.280 56.400 0.111 0.000 0.810 48 E CB -0.439 29.329 29.700 0.114 0.000 0.736 48 E HN 0.394 nan 8.360 nan 0.000 0.460 49 K N -0.630 119.816 120.400 0.076 0.000 2.504 49 K HA 0.009 4.332 4.320 0.005 0.000 0.195 49 K C 1.599 178.241 176.600 0.069 0.000 1.036 49 K CA 0.898 57.226 56.287 0.067 0.000 0.984 49 K CB 0.121 32.651 32.500 0.050 0.000 0.788 49 K HN 0.158 nan 8.250 nan 0.000 0.488 50 S N 0.226 115.972 115.700 0.076 0.000 2.556 50 S HA 0.138 4.611 4.470 0.005 0.000 0.216 50 S C 0.603 175.259 174.600 0.093 0.000 0.970 50 S CA -0.665 57.578 58.200 0.073 0.000 0.912 50 S CB -0.479 62.759 63.200 0.064 0.000 0.790 50 S HN 0.277 nan 8.310 nan 0.000 0.504 51 I N -2.453 118.188 120.570 0.119 0.000 2.934 51 I HA 0.774 4.947 4.170 0.005 0.000 0.306 51 I C -0.909 175.320 176.117 0.187 0.000 1.110 51 I CA -1.076 60.318 61.300 0.157 0.000 1.019 51 I CB 2.218 40.318 38.000 0.167 0.000 1.227 51 I HN -0.184 nan 8.210 nan 0.000 0.434 52 S N 3.387 119.218 115.700 0.219 0.000 2.501 52 S HA 0.627 5.100 4.470 0.005 0.000 0.301 52 S C -2.589 172.167 174.600 0.259 0.000 1.096 52 S CA -1.174 57.159 58.200 0.221 0.000 1.063 52 S CB 1.702 65.031 63.200 0.216 0.000 1.042 52 S HN 0.494 nan 8.310 nan 0.000 0.494 53 P HA 0.128 nan 4.420 nan 0.000 0.269 53 P C -1.005 176.387 177.300 0.154 0.000 1.209 53 P CA -0.362 62.814 63.100 0.127 0.000 0.776 53 P CB 0.345 31.984 31.700 -0.103 0.000 0.876 54 V N 3.686 123.658 119.914 0.097 0.000 2.408 54 V HA 0.051 4.174 4.120 0.005 0.000 0.267 54 V C 1.268 177.510 176.094 0.247 0.000 1.047 54 V CA 0.508 62.892 62.300 0.139 0.000 0.937 54 V CB 0.394 32.260 31.823 0.071 0.000 0.999 54 V HN 0.556 nan 8.190 nan 0.000 0.472 55 E N 2.428 122.800 120.200 0.287 0.000 2.400 55 E HA 0.098 4.451 4.350 0.005 0.000 0.195 55 E C 0.496 177.301 176.600 0.342 0.000 1.012 55 E CA 0.396 56.921 56.400 0.209 0.000 0.875 55 E CB 0.529 30.322 29.700 0.155 0.000 0.859 55 E HN 0.811 nan 8.360 nan 0.000 0.498 56 S N -0.798 115.200 115.700 0.497 0.000 2.552 56 S HA 0.629 5.102 4.470 0.005 0.000 0.272 56 S C -1.137 173.655 174.600 0.320 0.000 1.150 56 S CA -1.079 57.404 58.200 0.473 0.000 0.849 56 S CB 1.206 64.585 63.200 0.299 0.000 1.113 56 S HN 0.027 nan 8.310 nan 0.000 0.458 57 L N 0.831 122.125 121.223 0.118 0.000 2.469 57 L HA 0.660 5.003 4.340 0.005 0.000 0.256 57 L C -2.560 174.320 176.870 0.017 0.000 1.006 57 L CA -2.274 52.521 54.840 -0.076 0.000 0.832 57 L CB 2.510 44.239 42.059 -0.550 0.000 1.421 57 L HN 0.557 nan 8.230 nan 0.000 0.410 58 P HA 0.257 nan 4.420 nan 0.000 0.272 58 P C -1.278 176.005 177.300 -0.029 0.000 1.230 58 P CA 0.085 63.217 63.100 0.053 0.000 0.788 58 P CB 0.413 32.113 31.700 -0.001 0.000 0.949 59 F N 0.271 120.149 119.950 -0.121 0.000 2.458 59 F HA 0.300 4.830 4.527 0.005 0.000 0.330 59 F C 1.079 176.780 175.800 -0.166 0.000 1.082 59 F CA -1.233 56.695 58.000 -0.120 0.000 0.995 59 F CB 1.278 40.242 39.000 -0.061 0.000 1.170 59 F HN 0.178 nan 8.300 nan 0.000 0.478 72 L N 1.263 122.475 121.223 -0.018 0.000 2.109 72 L HA 0.039 4.382 4.340 0.005 0.000 0.207 72 L C 2.458 179.360 176.870 0.053 0.000 1.086 72 L CA 2.261 57.078 54.840 -0.039 0.000 0.760 72 L CB -0.653 41.314 42.059 -0.154 0.000 0.910 72 L HN 0.650 nan 8.230 nan 0.000 0.437 73 L N -2.139 119.131 121.223 0.080 0.000 2.187 73 L HA -0.155 4.188 4.340 0.005 0.000 0.213 73 L C 2.195 179.191 176.870 0.210 0.000 1.100 73 L CA 1.504 56.447 54.840 0.173 0.000 0.765 73 L CB -1.086 41.097 42.059 0.207 0.000 0.904 73 L HN 0.079 nan 8.230 nan 0.000 0.437 74 R N 0.464 121.059 120.500 0.159 0.000 2.328 74 R HA -0.051 4.292 4.340 0.005 0.000 0.207 74 R C 1.422 177.823 176.300 0.170 0.000 1.056 74 R CA 0.952 57.145 56.100 0.154 0.000 1.016 74 R CB -0.411 29.936 30.300 0.079 0.000 0.872 74 R HN 0.654 nan 8.270 nan 0.000 0.471 75 Q N -0.126 119.808 119.800 0.222 0.000 2.247 75 Q HA 0.254 4.597 4.340 0.005 0.000 0.211 75 Q C -0.125 176.168 176.000 0.489 0.000 0.861 75 Q CA -0.296 55.684 55.803 0.295 0.000 0.949 75 Q CB 1.367 30.265 28.738 0.267 0.000 1.115 75 Q HN 0.167 nan 8.270 nan 0.000 0.507 76 A N 0.877 123.943 122.820 0.410 0.000 2.331 76 A HA 0.517 4.840 4.320 0.005 0.000 0.283 76 A C -0.281 177.408 177.584 0.175 0.000 1.142 76 A CA -0.295 51.943 52.037 0.336 0.000 0.812 76 A CB 0.729 19.898 19.000 0.280 0.000 1.074 76 A HN 0.069 nan 8.150 nan 0.000 0.497 77 V N 2.759 122.715 119.914 0.071 0.000 2.581 77 V HA 0.424 4.547 4.120 0.005 0.000 0.303 77 V C -0.147 175.909 176.094 -0.062 0.000 1.041 77 V CA -0.586 61.649 62.300 -0.108 0.000 0.907 77 V CB 1.767 33.464 31.823 -0.211 0.000 0.994 77 V HN 0.641 nan 8.190 nan 0.000 0.442 78 V N 5.278 125.141 119.914 -0.085 0.000 2.427 78 V HA 0.537 4.660 4.120 0.005 0.000 0.286 78 V C -0.371 175.611 176.094 -0.185 0.000 1.034 78 V CA -0.421 61.838 62.300 -0.068 0.000 0.893 78 V CB 1.546 33.399 31.823 0.050 0.000 0.982 78 V HN 0.692 nan 8.190 nan 0.000 0.452 79 L N 5.478 126.535 121.223 -0.277 0.000 2.410 79 L HA 0.651 4.994 4.340 0.005 0.000 0.270 79 L C -0.613 176.049 176.870 -0.347 0.000 0.983 79 L CA -0.455 54.167 54.840 -0.363 0.000 0.822 79 L CB 1.681 43.551 42.059 -0.316 0.000 1.285 79 L HN 0.410 nan 8.230 nan 0.000 0.409 80 K N 5.750 125.953 120.400 -0.327 0.000 2.235 80 K HA 0.466 4.789 4.320 0.005 0.000 0.266 80 K C -0.807 175.669 176.600 -0.206 0.000 0.980 80 K CA -0.562 55.602 56.287 -0.207 0.000 0.849 80 K CB 1.867 34.349 32.500 -0.030 0.000 1.098 80 K HN 0.648 nan 8.250 nan 0.000 0.445 81 L N 2.537 123.643 121.223 -0.196 0.000 2.453 81 L HA 0.036 4.379 4.340 0.005 0.000 0.272 81 L C 0.917 177.717 176.870 -0.116 0.000 1.182 81 L CA 0.257 55.004 54.840 -0.155 0.000 0.858 81 L CB -0.007 41.956 42.059 -0.160 0.000 1.120 81 L HN 0.687 nan 8.230 nan 0.000 0.474 82 N N 0.420 119.064 118.700 -0.094 0.000 2.228 82 N HA 0.124 4.867 4.740 0.005 0.000 0.237 82 N C 0.477 175.946 175.510 -0.070 0.000 1.382 82 N CA 0.423 53.428 53.050 -0.076 0.000 0.787 82 N CB 0.673 39.133 38.487 -0.045 0.000 1.320 82 N HN 0.603 nan 8.380 nan 0.000 0.507 83 G N -1.188 107.571 108.800 -0.068 0.000 3.062 83 G HA2 0.273 4.236 3.960 0.005 0.000 0.228 83 G HA3 0.273 4.236 3.960 0.005 0.000 0.228 83 G C 0.660 175.508 174.900 -0.086 0.000 1.094 83 G CA 0.070 45.125 45.100 -0.075 0.000 0.782 83 G HN 0.284 nan 8.290 nan 0.000 0.541 84 G N 0.341 109.103 108.800 -0.063 0.000 2.432 84 G HA2 0.305 4.268 3.960 0.005 0.000 0.239 84 G HA3 0.305 4.268 3.960 0.005 0.000 0.239 84 G C 0.927 175.777 174.900 -0.083 0.000 1.291 84 G CA -0.485 44.583 45.100 -0.053 0.000 0.863 84 G HN 0.203 nan 8.290 nan 0.000 0.560 85 L N 1.921 123.107 121.223 -0.063 0.000 2.395 85 L HA 0.121 4.464 4.340 0.005 0.000 0.218 85 L C 2.146 178.989 176.870 -0.045 0.000 1.130 85 L CA 0.570 55.372 54.840 -0.064 0.000 0.826 85 L CB -0.482 41.566 42.059 -0.019 0.000 0.941 85 L HN 0.861 nan 8.230 nan 0.000 0.451 86 G N 1.103 109.879 108.800 -0.041 0.000 2.323 86 G HA2 -0.333 3.630 3.960 0.005 0.000 0.292 86 G HA3 -0.333 3.630 3.960 0.005 0.000 0.292 86 G C 0.896 175.782 174.900 -0.022 0.000 1.040 86 G CA 0.671 45.746 45.100 -0.041 0.000 0.942 86 G HN 0.462 nan 8.290 nan 0.000 0.506 87 T N -3.689 110.859 114.554 -0.009 0.000 3.055 87 T HA 0.206 4.559 4.350 0.005 0.000 0.265 87 T C 2.383 177.084 174.700 0.001 0.000 1.111 87 T CA 1.403 63.502 62.100 -0.002 0.000 1.118 87 T CB 0.162 69.032 68.868 0.004 0.000 0.909 87 T HN 1.064 nan 8.240 nan 0.000 0.501 88 G N 1.257 110.059 108.800 0.002 0.000 2.471 88 G HA2 0.034 3.997 3.960 0.005 0.000 0.219 88 G HA3 0.034 3.997 3.960 0.005 0.000 0.219 88 G C 1.338 176.241 174.900 0.005 0.000 1.125 88 G CA 0.298 45.402 45.100 0.007 0.000 0.775 88 G HN 0.552 nan 8.290 nan 0.000 0.548 89 M N 0.391 119.989 119.600 -0.004 0.000 2.371 89 M HA 0.279 4.762 4.480 0.005 0.000 0.246 89 M C 1.437 177.746 176.300 0.015 0.000 1.103 89 M CA 0.313 55.613 55.300 -0.001 0.000 1.010 89 M CB 0.781 33.365 32.600 -0.027 0.000 1.457 89 M HN 0.167 nan 8.290 nan 0.000 0.486 90 G N 2.532 111.339 108.800 0.011 0.000 2.393 90 G HA2 -0.238 3.725 3.960 0.005 0.000 0.299 90 G HA3 -0.238 3.725 3.960 0.005 0.000 0.299 90 G C -0.269 174.643 174.900 0.019 0.000 0.990 90 G CA -0.009 45.100 45.100 0.016 0.000 1.118 90 G HN 0.433 nan 8.290 nan 0.000 0.513 91 L N -0.657 120.570 121.223 0.007 0.000 2.371 91 L HA 0.505 4.848 4.340 0.005 0.000 0.272 91 L C 1.330 178.203 176.870 0.006 0.000 1.124 91 L CA 0.156 54.999 54.840 0.005 0.000 0.816 91 L CB 0.861 42.911 42.059 -0.016 0.000 1.129 91 L HN 0.391 nan 8.230 nan 0.000 0.448 92 N N 2.197 120.906 118.700 0.015 0.000 2.575 92 N HA 0.546 5.289 4.740 0.005 0.000 0.275 92 N C 0.278 175.791 175.510 0.004 0.000 1.202 92 N CA 0.308 53.369 53.050 0.018 0.000 0.945 92 N CB 0.505 39.012 38.487 0.033 0.000 1.247 92 N HN 0.938 nan 8.380 nan 0.000 0.510 93 G N -0.341 108.447 108.800 -0.020 0.000 2.339 93 G HA2 0.291 4.254 3.960 0.005 0.000 0.275 93 G HA3 0.291 4.254 3.960 0.005 0.000 0.275 93 G C -3.220 171.643 174.900 -0.061 0.000 1.323 93 G CA -0.362 44.713 45.100 -0.042 0.000 0.927 93 G HN 0.239 nan 8.290 nan 0.000 0.486 94 P HA 0.267 nan 4.420 nan 0.000 0.276 94 P C 0.490 177.733 177.300 -0.094 0.000 1.243 94 P CA -0.079 62.971 63.100 -0.083 0.000 0.768 94 P CB 1.638 33.298 31.700 -0.067 0.000 0.856 95 K N 2.519 122.836 120.400 -0.138 0.000 2.097 95 K HA -0.140 4.183 4.320 0.005 0.000 0.206 95 K C 1.830 178.286 176.600 -0.239 0.000 1.049 95 K CA 1.821 57.989 56.287 -0.198 0.000 0.933 95 K CB -0.242 32.072 32.500 -0.310 0.000 0.717 95 K HN 0.523 nan 8.250 nan 0.000 0.442 96 S N 0.574 116.133 115.700 -0.235 0.000 2.462 96 S HA -0.126 4.347 4.470 0.005 0.000 0.243 96 S C 1.596 176.210 174.600 0.024 0.000 1.003 96 S CA 0.934 59.072 58.200 -0.103 0.000 0.970 96 S CB -0.385 62.775 63.200 -0.067 0.000 0.762 96 S HN 0.341 nan 8.310 nan 0.000 0.510 97 L N 0.568 121.746 121.223 -0.075 0.000 2.592 97 L HA 0.376 4.719 4.340 0.005 0.000 0.227 97 L C 0.458 177.308 176.870 -0.033 0.000 1.127 97 L CA -0.189 54.536 54.840 -0.193 0.000 0.884 97 L CB -0.321 41.609 42.059 -0.214 0.000 1.065 97 L HN 0.268 nan 8.230 nan 0.000 0.457 98 L N 0.720 122.027 121.223 0.140 0.000 2.439 98 L HA 0.101 4.444 4.340 0.005 0.000 0.269 98 L C 0.564 177.524 176.870 0.149 0.000 1.179 98 L CA -0.020 54.939 54.840 0.200 0.000 0.828 98 L CB 0.489 42.736 42.059 0.314 0.000 1.106 98 L HN 0.214 nan 8.230 nan 0.000 0.467 99 Q N 1.439 121.283 119.800 0.073 0.000 2.304 99 Q HA 0.113 4.456 4.340 0.005 0.000 0.260 99 Q C 0.407 176.360 176.000 -0.079 0.000 0.965 99 Q CA -0.292 55.516 55.803 0.008 0.000 0.898 99 Q CB 1.977 30.740 28.738 0.041 0.000 1.196 99 Q HN 0.525 nan 8.270 nan 0.000 0.402 100 V N 1.558 121.380 119.914 -0.155 0.000 2.743 100 V HA 0.067 4.190 4.120 0.005 0.000 0.237 100 V C 0.079 176.145 176.094 -0.045 0.000 1.113 100 V CA 0.998 63.139 62.300 -0.264 0.000 1.141 100 V CB 0.394 31.949 31.823 -0.447 0.000 0.873 100 V HN 0.574 nan 8.190 nan 0.000 0.486 101 K N 2.334 122.810 120.400 0.127 0.000 2.426 101 K HA 0.343 4.666 4.320 0.005 0.000 0.254 101 K C -0.731 175.919 176.600 0.084 0.000 0.936 101 K CA -0.446 55.916 56.287 0.125 0.000 0.801 101 K CB 1.222 33.864 32.500 0.237 0.000 1.139 101 K HN 0.582 nan 8.250 nan 0.000 0.424 102 N N 0.835 119.566 118.700 0.052 0.000 1.920 102 N HA -0.225 4.517 4.740 0.005 0.000 0.307 102 N C 0.739 176.262 175.510 0.022 0.000 1.305 102 N CA 1.188 54.259 53.050 0.035 0.000 0.800 102 N CB 0.040 38.544 38.487 0.029 0.000 1.035 102 N HN 0.852 nan 8.380 nan 0.000 0.498 103 G N 1.764 110.577 108.800 0.021 0.000 2.205 103 G HA2 -0.318 3.645 3.960 0.005 0.000 0.261 103 G HA3 -0.318 3.645 3.960 0.005 0.000 0.261 103 G C -0.258 174.640 174.900 -0.004 0.000 0.980 103 G CA 0.278 45.385 45.100 0.012 0.000 0.632 103 G HN 0.713 nan 8.290 nan 0.000 0.533 104 Q N 1.264 121.043 119.800 -0.034 0.000 2.327 104 Q HA 0.544 4.887 4.340 0.005 0.000 0.270 104 Q C 0.365 176.332 176.000 -0.056 0.000 1.022 104 Q CA -0.002 55.716 55.803 -0.142 0.000 0.773 104 Q CB 1.856 30.299 28.738 -0.491 0.000 1.251 104 Q HN 0.467 nan 8.270 nan 0.000 0.457 105 T N -1.797 112.750 114.554 -0.012 0.000 2.816 105 T HA 0.284 4.637 4.350 0.005 0.000 0.282 105 T C 0.862 175.605 174.700 0.071 0.000 0.993 105 T CA -0.418 61.675 62.100 -0.012 0.000 0.994 105 T CB 0.406 69.186 68.868 -0.147 0.000 1.025 105 T HN 0.417 nan 8.240 nan 0.000 0.529 106 F N -0.104 119.890 119.950 0.073 0.000 2.126 106 F HA -0.001 4.529 4.527 0.005 0.000 0.299 106 F C 2.230 178.088 175.800 0.098 0.000 1.096 106 F CA 0.852 58.921 58.000 0.115 0.000 1.255 106 F CB -0.576 38.435 39.000 0.019 0.000 0.997 106 F HN 0.359 nan 8.300 nan 0.000 0.479 107 L N -0.020 121.323 121.223 0.200 0.000 2.217 107 L HA -0.134 4.209 4.340 0.005 0.000 0.211 107 L C 1.834 178.801 176.870 0.162 0.000 1.107 107 L CA 1.634 56.557 54.840 0.139 0.000 0.783 107 L CB -0.854 41.225 42.059 0.032 0.000 0.919 107 L HN -0.000 nan 8.230 nan 0.000 0.442 108 D N -0.770 119.745 120.400 0.192 0.000 2.097 108 D HA -0.209 4.434 4.640 0.005 0.000 0.195 108 D C 2.092 178.363 176.300 -0.048 0.000 0.989 108 D CA 1.566 55.653 54.000 0.145 0.000 0.827 108 D CB -0.150 40.691 40.800 0.068 0.000 0.966 108 D HN 0.327 nan 8.370 nan 0.000 0.456 109 F N 1.387 121.367 119.950 0.049 0.000 2.171 109 F HA -0.136 4.394 4.527 0.005 0.000 0.300 109 F C 2.707 178.498 175.800 -0.015 0.000 1.090 109 F CA 0.936 58.943 58.000 0.011 0.000 1.293 109 F CB -0.913 38.081 39.000 -0.009 0.000 1.013 109 F HN -0.101 nan 8.300 nan 0.000 0.486 110 T N 0.008 114.664 114.554 0.170 0.000 2.635 110 T HA -0.270 4.083 4.350 0.005 0.000 0.267 110 T C 2.317 176.926 174.700 -0.151 0.000 1.040 110 T CA 1.611 63.736 62.100 0.041 0.000 1.156 110 T CB -0.826 68.094 68.868 0.087 0.000 0.863 110 T HN 0.299 nan 8.240 nan 0.000 0.430 111 A N 1.022 123.694 122.820 -0.247 0.000 1.940 111 A HA -0.050 4.273 4.320 0.005 0.000 0.219 111 A C 2.210 179.635 177.584 -0.265 0.000 1.176 111 A CA 1.272 53.040 52.037 -0.448 0.000 0.631 111 A CB -0.746 17.703 19.000 -0.919 0.000 0.814 111 A HN 0.337 nan 8.150 nan 0.000 0.446 112 L N -0.450 120.703 121.223 -0.117 0.000 2.072 112 L HA -0.135 4.207 4.340 0.005 0.000 0.205 112 L C 2.615 179.530 176.870 0.076 0.000 1.079 112 L CA 1.919 56.765 54.840 0.009 0.000 0.752 112 L CB -1.173 40.910 42.059 0.039 0.000 0.906 112 L HN 0.480 nan 8.230 nan 0.000 0.436 113 Q N -1.338 118.509 119.800 0.079 0.000 2.096 113 Q HA -0.247 4.095 4.340 0.005 0.000 0.204 113 Q C 2.190 178.268 176.000 0.130 0.000 0.982 113 Q CA 1.357 57.231 55.803 0.117 0.000 0.850 113 Q CB -0.263 28.535 28.738 0.100 0.000 0.901 113 Q HN 0.276 nan 8.270 nan 0.000 0.422 114 L N 1.139 122.350 121.223 -0.019 0.000 2.017 114 L HA -0.201 4.141 4.340 0.005 0.000 0.208 114 L C 1.973 178.871 176.870 0.047 0.000 1.073 114 L CA 1.816 56.611 54.840 -0.073 0.000 0.745 114 L CB -0.392 41.464 42.059 -0.339 0.000 0.894 114 L HN 0.231 nan 8.230 nan 0.000 0.432 115 E N -1.926 118.296 120.200 0.037 0.000 2.204 115 E HA -0.254 4.099 4.350 0.005 0.000 0.194 115 E C 1.914 178.593 176.600 0.131 0.000 0.989 115 E CA 0.971 57.417 56.400 0.078 0.000 0.824 115 E CB -0.377 29.364 29.700 0.068 0.000 0.756 115 E HN 0.630 nan 8.360 nan 0.000 0.477 116 H N 0.187 119.308 119.070 0.086 0.000 2.372 116 H HA -0.051 4.508 4.556 0.005 0.000 0.301 116 H C 1.849 177.244 175.328 0.111 0.000 1.065 116 H CA 0.892 56.993 56.048 0.088 0.000 1.364 116 H CB -0.105 29.709 29.762 0.088 0.000 1.406 116 H HN 0.169 nan 8.280 nan 0.000 0.521 117 F N 1.481 121.498 119.950 0.112 0.000 2.051 117 F HA -0.241 4.289 4.527 0.004 0.000 0.296 117 F C 3.052 178.856 175.800 0.007 0.000 1.122 117 F CA 2.678 60.716 58.000 0.064 0.000 1.201 117 F CB -0.531 38.518 39.000 0.082 0.000 0.978 117 F HN 0.132 nan 8.300 nan 0.000 0.472 118 R N 0.288 121.029 120.500 0.402 0.000 2.140 118 R HA -0.263 4.080 4.340 0.005 0.000 0.250 118 R C 1.995 178.347 176.300 0.087 0.000 1.150 118 R CA 2.931 59.181 56.100 0.251 0.000 0.966 118 R CB -2.313 28.079 30.300 0.153 0.000 0.869 118 R HN 0.621 nan 8.270 nan 0.000 0.445 119 Q N -0.363 119.439 119.800 0.004 0.000 2.033 119 Q HA 0.203 4.546 4.340 0.005 0.000 0.196 119 Q C 2.695 178.614 176.000 -0.133 0.000 0.970 119 Q CA 1.570 57.334 55.803 -0.065 0.000 0.828 119 Q CB -0.668 28.018 28.738 -0.088 0.000 0.895 119 Q HN 0.544 nan 8.270 nan 0.000 0.440 120 V N 0.863 120.633 119.914 -0.240 0.000 2.244 120 V HA -0.166 3.957 4.120 0.005 0.000 0.244 120 V C 3.051 178.989 176.094 -0.260 0.000 1.042 120 V CA 2.442 64.582 62.300 -0.268 0.000 1.006 120 V CB -1.208 30.406 31.823 -0.349 0.000 0.641 120 V HN 0.767 nan 8.190 nan 0.000 0.446 121 R N 0.198 120.438 120.500 -0.433 0.000 2.189 121 R HA -0.009 4.334 4.340 0.005 0.000 0.223 121 R C 1.152 177.350 176.300 -0.169 0.000 1.092 121 R CA 1.357 57.184 56.100 -0.454 0.000 0.989 121 R CB -0.902 28.731 30.300 -1.112 0.000 0.876 121 R HN 0.679 nan 8.270 nan 0.000 0.457 126 P HA 0.187 nan 4.420 nan 0.000 0.263 126 P C -1.037 176.246 177.300 -0.028 0.000 1.175 126 P CA 0.358 63.388 63.100 -0.117 0.000 0.761 126 P CB 0.143 31.605 31.700 -0.397 0.000 0.794 127 F N 3.484 123.345 119.950 -0.147 0.000 2.547 127 F HA 0.626 5.155 4.527 0.004 0.000 0.316 127 F C -0.920 174.803 175.800 -0.128 0.000 1.121 127 F CA -0.930 56.990 58.000 -0.134 0.000 0.911 127 F CB 1.520 40.459 39.000 -0.102 0.000 1.179 127 F HN 0.174 nan 8.300 nan 0.000 0.443 128 M N 6.185 125.184 119.600 -1.001 0.000 2.572 128 M HA 0.542 5.025 4.480 0.005 0.000 0.299 128 M C -1.710 173.990 176.300 -1.000 0.000 1.205 128 M CA -0.725 54.090 55.300 -0.808 0.000 0.876 128 M CB 2.746 35.078 32.600 -0.446 0.000 1.728 128 M HN 0.513 nan 8.290 nan 0.000 0.458 129 L N 2.250 123.087 121.223 -0.643 0.000 2.349 129 L HA 0.570 4.913 4.340 0.005 0.000 0.278 129 L C -0.873 175.826 176.870 -0.285 0.000 0.996 129 L CA -0.404 54.194 54.840 -0.404 0.000 0.825 129 L CB 1.992 43.921 42.059 -0.217 0.000 1.243 129 L HN 0.727 nan 8.230 nan 0.000 0.412 130 M N 4.656 124.124 119.600 -0.220 0.000 2.135 130 M HA 0.296 4.779 4.480 0.005 0.000 0.345 130 M C -0.958 175.278 176.300 -0.107 0.000 1.340 130 M CA -0.132 55.072 55.300 -0.161 0.000 1.162 130 M CB 0.093 32.606 32.600 -0.144 0.000 1.570 130 M HN 0.529 nan 8.290 nan 0.000 0.454 131 N N 1.940 120.586 118.700 -0.090 0.000 2.432 131 N HA 0.582 5.325 4.740 0.005 0.000 0.292 131 N C -0.993 174.494 175.510 -0.039 0.000 1.193 131 N CA -0.488 52.534 53.050 -0.047 0.000 0.878 131 N CB 1.986 40.475 38.487 0.003 0.000 1.252 131 N HN 0.699 nan 8.380 nan 0.000 0.520 132 S N -0.956 114.711 115.700 -0.056 0.000 2.709 132 S HA 0.410 4.883 4.470 0.005 0.000 0.302 132 S C 0.969 175.518 174.600 -0.085 0.000 1.127 132 S CA -0.808 57.364 58.200 -0.047 0.000 0.905 132 S CB 0.442 63.575 63.200 -0.112 0.000 1.151 132 S HN 0.534 nan 8.310 nan 0.000 0.510 133 F N -0.144 119.786 119.950 -0.032 0.000 2.271 133 F HA -0.013 4.517 4.527 0.004 0.000 0.302 133 F C 2.160 177.952 175.800 -0.013 0.000 1.063 133 F CA 1.407 59.380 58.000 -0.045 0.000 1.362 133 F CB -0.794 38.142 39.000 -0.105 0.000 1.060 133 F HN 0.499 nan 8.300 nan 0.000 0.521 134 S N -0.357 114.771 115.700 -0.954 0.000 2.446 134 S HA -0.052 4.421 4.470 0.005 0.000 0.225 134 S C 1.823 176.252 174.600 -0.285 0.000 1.016 134 S CA 1.167 58.935 58.200 -0.721 0.000 0.943 134 S CB -0.540 62.114 63.200 -0.911 0.000 0.786 134 S HN 0.695 nan 8.310 nan 0.000 0.508 135 T N -2.862 111.567 114.554 -0.208 0.000 2.958 135 T HA 0.252 4.604 4.350 0.005 0.000 0.256 135 T C 1.671 176.372 174.700 0.002 0.000 0.983 135 T CA 0.718 62.765 62.100 -0.089 0.000 0.924 135 T CB -0.249 68.566 68.868 -0.088 0.000 1.136 135 T HN 0.152 nan 8.240 nan 0.000 0.506 136 S N 1.402 117.117 115.700 0.025 0.000 2.348 136 S HA 0.041 4.514 4.470 0.005 0.000 0.221 136 S C 2.298 176.971 174.600 0.122 0.000 1.033 136 S CA 1.992 60.270 58.200 0.130 0.000 1.010 136 S CB -1.200 62.072 63.200 0.120 0.000 0.891 136 S HN 0.710 nan 8.310 nan 0.000 0.442 137 G N 0.511 109.350 108.800 0.066 0.000 2.433 137 G HA2 -0.186 3.777 3.960 0.005 0.000 0.216 137 G HA3 -0.186 3.777 3.960 0.005 0.000 0.216 137 G C 1.310 176.227 174.900 0.029 0.000 1.186 137 G CA 1.060 46.186 45.100 0.044 0.000 0.779 137 G HN 0.600 nan 8.290 nan 0.000 0.543 138 E N -0.139 120.082 120.200 0.035 0.000 2.085 138 E HA -0.066 4.287 4.350 0.005 0.000 0.194 138 E C 2.795 179.441 176.600 0.078 0.000 0.994 138 E CA 1.634 58.063 56.400 0.049 0.000 0.801 138 E CB -0.273 29.446 29.700 0.031 0.000 0.743 138 E HN 0.348 nan 8.360 nan 0.000 0.453 139 T N 0.420 115.017 114.554 0.072 0.000 2.737 139 T HA -0.166 4.187 4.350 0.005 0.000 0.265 139 T C 1.789 176.475 174.700 -0.023 0.000 1.038 139 T CA 1.426 63.595 62.100 0.115 0.000 1.144 139 T CB -0.168 68.815 68.868 0.192 0.000 0.866 139 T HN 0.100 nan 8.240 nan 0.000 0.434 140 K N 0.998 121.219 120.400 -0.298 0.000 2.044 140 K HA -0.178 4.145 4.320 0.005 0.000 0.210 140 K C 2.207 178.716 176.600 -0.152 0.000 1.049 140 K CA 1.784 57.630 56.287 -0.736 0.000 0.927 140 K CB -0.155 31.996 32.500 -0.582 0.000 0.713 140 K HN 0.122 nan 8.250 nan 0.000 0.443 141 N N -0.560 118.127 118.700 -0.021 0.000 2.270 141 N HA -0.112 4.630 4.740 0.005 0.000 0.181 141 N C 1.414 176.939 175.510 0.025 0.000 1.016 141 N CA 0.836 53.895 53.050 0.014 0.000 0.870 141 N CB -0.154 38.348 38.487 0.024 0.000 0.979 141 N HN 0.190 nan 8.380 nan 0.000 0.431 142 F N 0.863 120.801 119.950 -0.020 0.000 2.134 142 F HA -0.002 4.528 4.527 0.005 0.000 0.299 142 F C 1.508 177.347 175.800 0.066 0.000 1.097 142 F CA 1.151 59.165 58.000 0.023 0.000 1.264 142 F CB -0.121 38.917 39.000 0.063 0.000 1.001 142 F HN 0.021 nan 8.300 nan 0.000 0.479 143 L N -0.079 121.230 121.223 0.144 0.000 2.610 143 L HA -0.045 4.298 4.340 0.005 0.000 0.232 143 L C 2.291 179.228 176.870 0.111 0.000 1.149 143 L CA 0.307 55.276 54.840 0.216 0.000 0.872 143 L CB -0.555 41.686 42.059 0.303 0.000 0.992 143 L HN 0.065 nan 8.230 nan 0.000 0.447 144 R N 0.675 121.088 120.500 -0.145 0.000 2.117 144 R HA -0.239 4.104 4.340 0.005 0.000 0.243 144 R C 2.214 178.314 176.300 -0.333 0.000 1.143 144 R CA 1.485 57.308 56.100 -0.462 0.000 0.968 144 R CB -0.270 29.700 30.300 -0.550 0.000 0.863 144 R HN 0.311 nan 8.270 nan 0.000 0.444 145 K N 0.174 120.339 120.400 -0.392 0.000 2.281 145 K HA -0.155 4.168 4.320 0.005 0.000 0.203 145 K C -0.257 176.011 176.600 -0.554 0.000 1.046 145 K CA 1.192 57.156 56.287 -0.538 0.000 0.938 145 K CB 0.119 32.137 32.500 -0.803 0.000 0.737 145 K HN 0.130 nan 8.250 nan 0.000 0.458 146 Y N 0.407 120.638 120.300 -0.116 0.000 2.944 146 Y HA 0.265 4.818 4.550 0.005 0.000 0.335 146 Y C -1.988 173.938 175.900 0.044 0.000 1.075 146 Y CA -2.703 55.382 58.100 -0.025 0.000 1.240 146 Y CB 1.444 39.911 38.460 0.011 0.000 1.167 146 Y HN 0.088 nan 8.280 nan 0.000 0.555 147 P HA -0.223 nan 4.420 nan 0.000 0.217 147 P C 1.676 179.087 177.300 0.184 0.000 1.151 147 P CA 2.344 65.522 63.100 0.130 0.000 0.849 147 P CB 0.141 31.877 31.700 0.060 0.000 0.787 148 T N -3.330 111.322 114.554 0.164 0.000 2.915 148 T HA -0.059 4.294 4.350 0.005 0.000 0.269 148 T C 1.747 176.546 174.700 0.165 0.000 1.071 148 T CA 0.980 63.165 62.100 0.142 0.000 1.132 148 T CB -1.108 67.828 68.868 0.114 0.000 0.878 148 T HN 0.057 nan 8.240 nan 0.000 0.479 149 L N -1.372 119.976 121.223 0.209 0.000 2.102 149 L HA 0.185 4.527 4.340 0.005 0.000 0.202 149 L C 2.583 179.627 176.870 0.290 0.000 1.076 149 L CA 0.982 55.967 54.840 0.242 0.000 0.761 149 L CB -0.762 41.444 42.059 0.245 0.000 0.921 149 L HN 0.110 nan 8.230 nan 0.000 0.444 150 Y N 1.450 121.857 120.300 0.179 0.000 2.207 150 Y HA -0.323 4.230 4.550 0.005 0.000 0.287 150 Y C 2.631 178.618 175.900 0.146 0.000 1.156 150 Y CA 2.017 60.199 58.100 0.136 0.000 1.182 150 Y CB -0.069 38.418 38.460 0.045 0.000 0.979 150 Y HN 0.221 nan 8.280 nan 0.000 0.521 151 E N -0.350 119.965 120.200 0.192 0.000 2.160 151 E HA -0.158 4.195 4.350 0.005 0.000 0.195 151 E C 1.203 177.829 176.600 0.043 0.000 0.991 151 E CA 1.716 58.182 56.400 0.110 0.000 0.810 151 E CB -0.075 29.701 29.700 0.127 0.000 0.742 151 E HN 0.365 nan 8.360 nan 0.000 0.466 152 V N -1.475 118.481 119.914 0.070 0.000 3.006 152 V HA 0.222 4.345 4.120 0.005 0.000 0.357 152 V C 1.005 177.122 176.094 0.040 0.000 1.377 152 V CA -0.445 61.883 62.300 0.047 0.000 1.198 152 V CB -0.517 31.341 31.823 0.059 0.000 1.216 152 V HN 0.171 nan 8.190 nan 0.000 0.520 153 F N 2.013 121.890 119.950 -0.122 0.000 2.074 153 F HA 0.019 4.549 4.527 0.005 0.000 0.293 153 F C 1.987 177.716 175.800 -0.118 0.000 1.116 153 F CA 2.267 60.196 58.000 -0.117 0.000 1.212 153 F CB 0.041 38.922 39.000 -0.198 0.000 0.998 153 F HN 0.228 nan 8.300 nan 0.000 0.471 154 D N -0.039 120.390 120.400 0.047 0.000 2.123 154 D HA -0.170 4.473 4.640 0.005 0.000 0.196 154 D C 2.497 178.719 176.300 -0.130 0.000 0.992 154 D CA 1.897 55.871 54.000 -0.044 0.000 0.833 154 D CB -0.517 40.289 40.800 0.011 0.000 0.954 154 D HN 0.420 nan 8.370 nan 0.000 0.455 155 S N -0.828 114.811 115.700 -0.101 0.000 2.425 155 S HA -0.011 4.462 4.470 0.005 0.000 0.225 155 S C 1.242 175.767 174.600 -0.125 0.000 1.024 155 S CA 0.712 58.849 58.200 -0.105 0.000 0.951 155 S CB 0.362 63.522 63.200 -0.066 0.000 0.796 155 S HN 0.098 nan 8.310 nan 0.000 0.498 156 D N 0.525 120.852 120.400 -0.122 0.000 2.871 156 D HA 0.347 4.990 4.640 0.005 0.000 0.291 156 D C 1.923 178.123 176.300 -0.167 0.000 1.150 156 D CA 0.192 54.136 54.000 -0.093 0.000 0.999 156 D CB -0.064 40.725 40.800 -0.017 0.000 1.452 156 D HN 0.293 nan 8.370 nan 0.000 0.465 157 I N 1.612 122.049 120.570 -0.222 0.000 2.133 157 I HA -0.128 4.044 4.170 0.005 0.000 0.238 157 I C 1.256 177.077 176.117 -0.493 0.000 1.074 157 I CA 0.699 61.804 61.300 -0.325 0.000 1.342 157 I CB -0.086 37.792 38.000 -0.205 0.000 1.053 157 I HN -0.061 nan 8.210 nan 0.000 0.404 158 E N 2.211 121.980 120.200 -0.718 0.000 2.480 158 E HA -0.006 4.347 4.350 0.005 0.000 0.258 158 E C -0.725 175.655 176.600 -0.368 0.000 0.984 158 E CA -0.094 55.904 56.400 -0.669 0.000 0.930 158 E CB 0.543 29.744 29.700 -0.832 0.000 0.936 158 E HN 0.093 nan 8.360 nan 0.000 0.466 159 L N 6.457 127.508 121.223 -0.287 0.000 2.313 159 L HA 0.325 4.668 4.340 0.005 0.000 0.273 159 L C -0.825 175.961 176.870 -0.139 0.000 1.028 159 L CA -0.529 54.197 54.840 -0.189 0.000 0.871 159 L CB 0.976 42.928 42.059 -0.178 0.000 1.242 159 L HN 0.695 nan 8.230 nan 0.000 0.434 160 M N 4.295 123.830 119.600 -0.109 0.000 2.227 160 M HA 0.265 4.748 4.480 0.005 0.000 0.349 160 M C 0.176 176.455 176.300 -0.036 0.000 1.443 160 M CA 0.427 55.691 55.300 -0.061 0.000 1.110 160 M CB 0.496 33.070 32.600 -0.043 0.000 1.773 160 M HN 0.713 nan 8.290 nan 0.000 0.463 161 Q N 3.592 123.383 119.800 -0.015 0.000 2.222 161 Q HA 0.430 4.773 4.340 0.005 0.000 0.211 161 Q C -0.793 175.227 176.000 0.034 0.000 1.013 161 Q CA -0.774 55.033 55.803 0.007 0.000 0.993 161 Q CB 0.655 29.398 28.738 0.008 0.000 1.151 161 Q HN 0.773 nan 8.270 nan 0.000 0.544 162 N N -0.695 118.033 118.700 0.048 0.000 2.364 162 N HA 0.391 5.134 4.740 0.005 0.000 0.264 162 N C -0.909 174.657 175.510 0.093 0.000 1.263 162 N CA -0.642 52.440 53.050 0.052 0.000 0.959 162 N CB 0.731 39.252 38.487 0.058 0.000 1.204 162 N HN 0.468 nan 8.380 nan 0.000 0.550 163 R N -0.089 120.449 120.500 0.063 0.000 2.604 163 R HA 0.636 4.979 4.340 0.005 0.000 0.270 163 R C -2.207 174.181 176.300 0.146 0.000 1.052 163 R CA -0.544 55.607 56.100 0.084 0.000 0.902 163 R CB 1.442 31.634 30.300 -0.181 0.000 1.233 163 R HN 0.305 nan 8.270 nan 0.000 0.455 164 V N 4.365 124.427 119.914 0.247 0.000 3.012 164 V HA 0.503 4.626 4.120 0.005 0.000 0.307 164 V C -2.486 173.525 176.094 -0.138 0.000 1.166 164 V CA -2.155 60.123 62.300 -0.037 0.000 0.974 164 V CB 2.810 34.565 31.823 -0.113 0.000 1.040 164 V HN 0.742 nan 8.190 nan 0.000 0.428 165 P HA 0.215 nan 4.420 nan 0.000 0.271 165 P C -0.979 176.191 177.300 -0.217 0.000 1.216 165 P CA -0.234 62.471 63.100 -0.659 0.000 0.771 165 P CB 0.292 31.610 31.700 -0.637 0.000 0.864 166 K N 3.364 123.662 120.400 -0.171 0.000 2.412 166 K HA 0.238 4.561 4.320 0.005 0.000 0.281 166 K C 0.570 177.162 176.600 -0.013 0.000 1.027 166 K CA -0.136 56.136 56.287 -0.024 0.000 0.989 166 K CB 0.005 32.481 32.500 -0.040 0.000 0.935 166 K HN 0.510 nan 8.250 nan 0.000 0.475 167 I N -0.371 120.257 120.570 0.097 0.000 2.460 167 I HA 0.398 4.571 4.170 0.005 0.000 0.298 167 I C -0.259 175.847 176.117 -0.018 0.000 0.989 167 I CA -1.222 60.151 61.300 0.122 0.000 1.173 167 I CB 1.508 39.697 38.000 0.314 0.000 1.338 167 I HN 0.372 nan 8.210 nan 0.000 0.456 168 R N 3.945 124.406 120.500 -0.065 0.000 2.570 168 R HA 0.068 4.411 4.340 0.005 0.000 0.277 168 R C 0.662 176.663 176.300 -0.499 0.000 1.039 168 R CA -0.060 55.906 56.100 -0.222 0.000 1.065 168 R CB 0.566 30.785 30.300 -0.136 0.000 0.964 168 R HN 0.725 nan 8.270 nan 0.000 0.428 169 Q N 1.225 120.623 119.800 -0.670 0.000 2.224 169 Q HA -0.185 4.158 4.340 0.005 0.000 0.203 169 Q C 0.747 176.274 176.000 -0.789 0.000 0.970 169 Q CA 1.161 56.400 55.803 -0.940 0.000 0.865 169 Q CB 0.093 28.304 28.738 -0.880 0.000 0.922 169 Q HN 0.576 nan 8.270 nan 0.000 0.445 170 D N 1.295 121.380 120.400 -0.525 0.000 2.106 170 D HA -0.140 4.503 4.640 0.005 0.000 0.194 170 D C 1.335 177.432 176.300 -0.338 0.000 0.988 170 D CA 1.699 55.498 54.000 -0.336 0.000 0.845 170 D CB -0.168 40.511 40.800 -0.202 0.000 0.990 170 D HN 0.392 nan 8.370 nan 0.000 0.448 171 N N -1.296 117.270 118.700 -0.225 0.000 2.159 171 N HA 0.031 4.774 4.740 0.005 0.000 0.217 171 N C 0.022 175.795 175.510 0.438 0.000 1.223 171 N CA -0.136 53.010 53.050 0.159 0.000 0.896 171 N CB -0.266 38.313 38.487 0.154 0.000 1.064 171 N HN 0.116 nan 8.380 nan 0.000 0.518 172 F N -1.417 118.662 119.950 0.214 0.000 2.914 172 F HA -0.231 4.299 4.527 0.005 0.000 0.304 172 F C -0.265 175.717 175.800 0.302 0.000 0.712 172 F CA -0.022 58.090 58.000 0.188 0.000 1.211 172 F CB -2.507 36.504 39.000 0.018 0.000 1.515 172 F HN -0.022 nan 8.300 nan 0.000 0.350 173 F N 2.216 122.278 119.950 0.188 0.000 2.450 173 F HA 0.351 4.881 4.527 0.005 0.000 0.339 173 F C -1.470 174.371 175.800 0.069 0.000 1.146 173 F CA -2.015 56.060 58.000 0.125 0.000 1.267 173 F CB 0.240 39.270 39.000 0.050 0.000 1.178 173 F HN -0.367 nan 8.300 nan 0.000 0.585 174 P HA 0.017 nan 4.420 nan 0.000 0.271 174 P C -0.472 176.832 177.300 0.006 0.000 1.216 174 P CA -0.065 63.037 63.100 0.002 0.000 0.776 174 P CB 0.849 32.463 31.700 -0.145 0.000 0.881 175 V N 3.609 123.491 119.914 -0.054 0.000 2.924 175 V HA 0.166 4.289 4.120 0.005 0.000 0.305 175 V C 0.057 176.132 176.094 -0.032 0.000 1.073 175 V CA 0.706 62.985 62.300 -0.036 0.000 1.098 175 V CB 0.648 32.438 31.823 -0.055 0.000 1.000 175 V HN 0.564 nan 8.190 nan 0.000 0.484 176 T N 5.960 120.527 114.554 0.022 0.000 2.824 176 T HA 0.437 4.790 4.350 0.005 0.000 0.282 176 T C -1.469 173.317 174.700 0.143 0.000 0.993 176 T CA 0.028 62.158 62.100 0.051 0.000 0.967 176 T CB 0.905 69.790 68.868 0.028 0.000 0.960 176 T HN 0.577 nan 8.240 nan 0.000 0.441 177 Y N 2.048 122.340 120.300 -0.012 0.000 2.609 177 Y HA 0.460 5.013 4.550 0.005 0.000 0.350 177 Y C 0.917 176.825 175.900 0.014 0.000 1.050 177 Y CA -0.884 57.215 58.100 -0.000 0.000 1.290 177 Y CB 0.002 38.466 38.460 0.007 0.000 1.094 177 Y HN 0.811 nan 8.280 nan 0.000 0.583 178 E N 3.132 123.209 120.200 -0.205 0.000 2.097 178 E HA -0.230 4.123 4.350 0.005 0.000 0.196 178 E C 2.123 178.559 176.600 -0.273 0.000 1.000 178 E CA 1.843 58.134 56.400 -0.182 0.000 0.804 178 E CB -0.723 28.896 29.700 -0.135 0.000 0.740 178 E HN 0.830 nan 8.360 nan 0.000 0.454 179 A N -0.074 122.413 122.820 -0.556 0.000 1.997 179 A HA -0.053 4.270 4.320 0.005 0.000 0.221 179 A C 1.336 178.778 177.584 -0.238 0.000 1.172 179 A CA 1.834 53.577 52.037 -0.491 0.000 0.645 179 A CB 0.051 18.610 19.000 -0.735 0.000 0.813 179 A HN 0.442 nan 8.150 nan 0.000 0.454 180 D N -3.587 116.728 120.400 -0.143 0.000 2.362 180 D HA 0.253 4.896 4.640 0.005 0.000 0.228 180 D C -2.594 173.866 176.300 0.268 0.000 1.326 180 D CA -1.161 52.932 54.000 0.154 0.000 0.927 180 D CB 0.793 41.758 40.800 0.274 0.000 1.501 180 D HN -0.122 nan 8.370 nan 0.000 0.519 181 P HA -0.127 nan 4.420 nan 0.000 0.220 181 P C 1.460 178.923 177.300 0.272 0.000 1.144 181 P CA 1.466 64.685 63.100 0.199 0.000 0.800 181 P CB 0.209 31.995 31.700 0.143 0.000 0.772 182 T N -4.321 110.389 114.554 0.260 0.000 2.915 182 T HA -0.152 4.200 4.350 0.005 0.000 0.269 182 T C 1.699 176.616 174.700 0.361 0.000 1.071 182 T CA 1.032 63.321 62.100 0.314 0.000 1.132 182 T CB -1.674 67.363 68.868 0.282 0.000 0.878 182 T HN 0.069 nan 8.240 nan 0.000 0.479 183 C N 1.718 121.188 119.300 0.284 0.000 2.460 183 C HA 0.119 4.582 4.460 0.005 0.000 0.291 183 C C 2.376 177.438 174.990 0.120 0.000 1.493 183 C CA 0.338 59.467 59.018 0.185 0.000 1.748 183 C CB -1.597 26.199 27.740 0.093 0.000 1.656 183 C HN 0.661 nan 8.230 nan 0.000 0.576 184 E N -1.689 118.600 120.200 0.148 0.000 2.478 184 E HA -0.005 4.348 4.350 0.005 0.000 0.194 184 E C -0.029 176.409 176.600 -0.271 0.000 1.045 184 E CA 0.378 56.734 56.400 -0.073 0.000 0.868 184 E CB 0.300 29.918 29.700 -0.136 0.000 0.885 184 E HN 0.672 nan 8.360 nan 0.000 0.505 185 W N -0.365 120.920 121.300 -0.025 0.000 2.902 185 W HA 0.584 5.247 4.660 0.005 0.000 0.346 185 W C -0.811 175.778 176.519 0.117 0.000 1.139 185 W CA -0.777 56.502 57.345 -0.110 0.000 1.139 185 W CB 1.446 30.600 29.460 -0.509 0.000 1.439 185 W HN -0.406 nan 8.180 nan 0.000 0.558 186 V N 3.584 123.742 119.914 0.405 0.000 2.924 186 V HA 0.481 4.604 4.120 0.005 0.000 0.300 186 V C -2.382 173.949 176.094 0.395 0.000 1.227 186 V CA -2.531 60.021 62.300 0.420 0.000 0.954 186 V CB 2.502 34.461 31.823 0.227 0.000 1.055 186 V HN 0.327 nan 8.190 nan 0.000 0.429 187 P HA 0.263 nan 4.420 nan 0.000 0.269 187 P C -2.568 174.824 177.300 0.152 0.000 1.209 187 P CA -1.240 62.007 63.100 0.246 0.000 0.776 187 P CB 0.460 32.249 31.700 0.149 0.000 0.876 188 P HA 0.118 nan 4.420 nan 0.000 0.249 188 P C 0.622 177.944 177.300 0.036 0.000 1.593 188 P CA 0.481 63.646 63.100 0.109 0.000 0.896 188 P CB -0.611 31.172 31.700 0.140 0.000 1.581 189 G N 1.923 110.716 108.800 -0.012 0.000 2.746 189 G HA2 -0.223 3.740 3.960 0.005 0.000 0.685 189 G HA3 -0.223 3.740 3.960 0.005 0.000 0.685 189 G C 0.297 175.101 174.900 -0.160 0.000 1.350 189 G CA -0.102 44.905 45.100 -0.155 0.000 0.837 189 G HN 0.462 nan 8.290 nan 0.000 0.564 190 H N -0.798 118.268 119.070 -0.007 0.000 2.547 190 H HA 0.283 4.842 4.556 0.005 0.000 0.272 190 H C 2.484 177.768 175.328 -0.073 0.000 0.989 190 H CA 1.546 57.562 56.048 -0.053 0.000 1.214 190 H CB -0.463 29.256 29.762 -0.073 0.000 1.389 190 H HN 0.993 nan 8.280 nan 0.000 0.577 191 G N 0.735 109.548 108.800 0.022 0.000 2.501 191 G HA2 -0.340 3.623 3.960 0.005 0.000 0.220 191 G HA3 -0.340 3.623 3.960 0.005 0.000 0.220 191 G C 1.274 176.217 174.900 0.071 0.000 1.114 191 G CA 1.008 46.169 45.100 0.102 0.000 0.757 191 G HN 0.504 nan 8.290 nan 0.000 0.559 192 D N -0.320 120.095 120.400 0.025 0.000 2.310 192 D HA -0.082 4.561 4.640 0.005 0.000 0.212 192 D C 2.347 178.642 176.300 -0.008 0.000 0.965 192 D CA 0.579 54.603 54.000 0.041 0.000 0.879 192 D CB -0.063 40.761 40.800 0.040 0.000 0.921 192 D HN 0.084 nan 8.370 nan 0.000 0.510 193 V N -0.149 119.686 119.914 -0.131 0.000 2.380 193 V HA -0.321 3.802 4.120 0.005 0.000 0.251 193 V C 1.474 177.468 176.094 -0.166 0.000 1.063 193 V CA 1.836 64.003 62.300 -0.222 0.000 1.055 193 V CB -0.558 31.047 31.823 -0.363 0.000 0.657 193 V HN 0.261 nan 8.190 nan 0.000 0.455 194 Y N 0.394 120.746 120.300 0.086 0.000 2.089 194 Y HA -0.174 4.378 4.550 0.004 0.000 0.282 194 Y C 2.949 178.908 175.900 0.097 0.000 1.139 194 Y CA 1.990 60.143 58.100 0.088 0.000 1.123 194 Y CB -1.658 36.842 38.460 0.067 0.000 0.980 194 Y HN 0.254 nan 8.280 nan 0.000 0.493 195 T N -0.287 114.412 114.554 0.242 0.000 2.699 195 T HA -0.179 4.174 4.350 0.005 0.000 0.268 195 T C 2.046 176.862 174.700 0.193 0.000 1.036 195 T CA 1.657 63.885 62.100 0.212 0.000 1.147 195 T CB -0.732 68.236 68.868 0.166 0.000 0.862 195 T HN 0.110 nan 8.240 nan 0.000 0.446 196 V N 1.311 121.296 119.914 0.120 0.000 2.237 196 V HA -0.116 4.007 4.120 0.005 0.000 0.245 196 V C 2.734 178.870 176.094 0.070 0.000 1.046 196 V CA 1.973 64.313 62.300 0.067 0.000 1.007 196 V CB -0.724 31.110 31.823 0.018 0.000 0.638 196 V HN 0.474 nan 8.190 nan 0.000 0.445 197 L N -1.485 119.788 121.223 0.084 0.000 2.043 197 L HA -0.268 4.075 4.340 0.005 0.000 0.212 197 L C 2.450 179.412 176.870 0.153 0.000 1.075 197 L CA 2.159 57.056 54.840 0.095 0.000 0.752 197 L CB -0.555 41.571 42.059 0.112 0.000 0.891 197 L HN 0.442 nan 8.230 nan 0.000 0.432 198 Y N 0.310 120.647 120.300 0.062 0.000 2.130 198 Y HA -0.255 4.298 4.550 0.005 0.000 0.287 198 Y C 2.990 178.912 175.900 0.036 0.000 1.124 198 Y CA 1.565 59.700 58.100 0.057 0.000 1.118 198 Y CB -0.446 38.054 38.460 0.067 0.000 0.994 198 Y HN 0.258 nan 8.280 nan 0.000 0.497 199 S N -0.746 114.983 115.700 0.047 0.000 2.402 199 S HA -0.163 4.309 4.470 0.005 0.000 0.229 199 S C 2.119 176.675 174.600 -0.074 0.000 1.021 199 S CA 1.151 59.317 58.200 -0.058 0.000 0.974 199 S CB -1.196 62.025 63.200 0.036 0.000 0.800 199 S HN 0.551 nan 8.310 nan 0.000 0.484 200 S N 0.999 116.677 115.700 -0.037 0.000 2.447 200 S HA 0.242 4.715 4.470 0.005 0.000 0.233 200 S C 1.903 176.464 174.600 -0.064 0.000 1.006 200 S CA 0.999 59.170 58.200 -0.048 0.000 0.957 200 S CB -1.217 61.959 63.200 -0.039 0.000 0.773 200 S HN 1.614 nan 8.310 nan 0.000 0.507 201 G N 1.279 110.035 108.800 -0.073 0.000 2.179 201 G HA2 -0.284 3.678 3.960 0.005 0.000 0.260 201 G HA3 -0.284 3.678 3.960 0.005 0.000 0.260 201 G C 0.959 175.873 174.900 0.023 0.000 0.977 201 G CA 0.472 45.539 45.100 -0.055 0.000 0.641 201 G HN 0.403 nan 8.290 nan 0.000 0.533 202 K N -0.269 120.149 120.400 0.029 0.000 2.097 202 K HA 0.058 4.381 4.320 0.005 0.000 0.206 202 K C 2.476 179.150 176.600 0.125 0.000 1.049 202 K CA 1.496 57.836 56.287 0.089 0.000 0.933 202 K CB -0.492 32.027 32.500 0.031 0.000 0.717 202 K HN 0.511 nan 8.250 nan 0.000 0.442 203 L N 2.153 123.437 121.223 0.101 0.000 1.990 203 L HA -0.218 4.125 4.340 0.005 0.000 0.213 203 L C 1.486 178.422 176.870 0.111 0.000 1.072 203 L CA 2.032 56.945 54.840 0.121 0.000 0.755 203 L CB -0.698 41.469 42.059 0.181 0.000 0.889 203 L HN 0.105 nan 8.230 nan 0.000 0.432 204 D N -2.151 118.308 120.400 0.097 0.000 2.183 204 D HA -0.205 4.438 4.640 0.005 0.000 0.203 204 D C 1.982 178.347 176.300 0.108 0.000 0.969 204 D CA 1.141 55.191 54.000 0.084 0.000 0.842 204 D CB -0.215 40.616 40.800 0.051 0.000 0.957 204 D HN 0.471 nan 8.370 nan 0.000 0.484 205 Y N 1.492 121.803 120.300 0.020 0.000 2.114 205 Y HA -0.148 4.404 4.550 0.003 0.000 0.284 205 Y C 2.090 178.032 175.900 0.070 0.000 1.143 205 Y CA 1.330 59.447 58.100 0.029 0.000 1.135 205 Y CB -0.508 37.956 38.460 0.008 0.000 0.980 205 Y HN -0.096 nan 8.280 nan 0.000 0.499 206 L N -0.540 120.667 121.223 -0.027 0.000 2.012 206 L HA -0.273 4.069 4.340 0.005 0.000 0.210 206 L C 2.547 179.457 176.870 0.067 0.000 1.073 206 L CA 1.477 56.319 54.840 0.003 0.000 0.748 206 L CB -0.802 41.289 42.059 0.055 0.000 0.891 206 L HN 0.279 nan 8.230 nan 0.000 0.431 207 L N -0.375 120.871 121.223 0.039 0.000 2.083 207 L HA -0.147 4.196 4.340 0.005 0.000 0.209 207 L C 2.553 179.402 176.870 -0.034 0.000 1.083 207 L CA 1.308 56.158 54.840 0.016 0.000 0.752 207 L CB -0.940 41.138 42.059 0.031 0.000 0.899 207 L HN 0.346 nan 8.230 nan 0.000 0.433 208 G N -0.847 107.921 108.800 -0.055 0.000 2.484 208 G HA2 -0.149 3.814 3.960 0.005 0.000 0.218 208 G HA3 -0.149 3.814 3.960 0.005 0.000 0.218 208 G C 1.546 176.367 174.900 -0.131 0.000 1.130 208 G CA 0.147 45.204 45.100 -0.072 0.000 0.784 208 G HN 0.146 nan 8.290 nan 0.000 0.543 209 K N 0.160 120.446 120.400 -0.190 0.000 2.404 209 K HA 0.184 4.506 4.320 0.005 0.000 0.194 209 K C 1.531 177.908 176.600 -0.372 0.000 1.023 209 K CA 0.540 56.693 56.287 -0.224 0.000 1.094 209 K CB 0.693 33.086 32.500 -0.177 0.000 0.841 209 K HN 0.338 nan 8.250 nan 0.000 0.523 210 G N 1.056 109.680 108.800 -0.293 0.000 2.176 210 G HA2 -0.256 3.707 3.960 0.005 0.000 0.232 210 G HA3 -0.256 3.707 3.960 0.005 0.000 0.232 210 G C -0.276 174.400 174.900 -0.374 0.000 0.986 210 G CA -0.268 44.636 45.100 -0.327 0.000 0.643 210 G HN 0.216 nan 8.290 nan 0.000 0.522 211 Y N 0.042 120.312 120.300 -0.050 0.000 2.309 211 Y HA 0.714 5.268 4.550 0.006 0.000 0.327 211 Y C 1.606 177.465 175.900 -0.069 0.000 1.172 211 Y CA -0.540 57.545 58.100 -0.027 0.000 1.280 211 Y CB 0.850 39.298 38.460 -0.020 0.000 1.234 211 Y HN -0.021 nan 8.280 nan 0.000 0.512 212 R N 0.964 121.485 120.500 0.034 0.000 2.635 212 R HA 0.171 4.514 4.340 0.005 0.000 0.241 212 R C -1.216 174.763 176.300 -0.536 0.000 0.941 212 R CA -0.018 55.891 56.100 -0.319 0.000 1.014 212 R CB 0.475 30.438 30.300 -0.562 0.000 1.517 212 R HN 0.654 nan 8.270 nan 0.000 0.594 213 Y N 0.160 120.565 120.300 0.174 0.000 2.499 213 Y HA 0.600 5.153 4.550 0.005 0.000 0.347 213 Y C -0.052 175.945 175.900 0.162 0.000 0.987 213 Y CA -0.976 57.237 58.100 0.188 0.000 1.044 213 Y CB 2.184 40.786 38.460 0.238 0.000 1.245 213 Y HN -0.235 nan 8.280 nan 0.000 0.461 214 M N 4.018 123.790 119.600 0.286 0.000 2.263 214 M HA 0.505 4.988 4.480 0.005 0.000 0.295 214 M C -2.225 174.113 176.300 0.062 0.000 1.028 214 M CA -0.747 54.630 55.300 0.128 0.000 0.921 214 M CB 1.451 34.075 32.600 0.039 0.000 1.601 214 M HN 0.678 nan 8.290 nan 0.000 0.440 215 F N 7.139 126.917 119.950 -0.286 0.000 2.361 215 F HA 0.625 5.154 4.527 0.004 0.000 0.364 215 F C -1.507 174.010 175.800 -0.472 0.000 1.120 215 F CA -0.934 56.658 58.000 -0.680 0.000 1.102 215 F CB 0.497 38.813 39.000 -1.141 0.000 1.183 215 F HN 0.479 nan 8.300 nan 0.000 0.476 216 I N 5.331 125.371 120.570 -0.883 0.000 2.460 216 I HA 0.602 4.775 4.170 0.005 0.000 0.298 216 I C -0.329 175.233 176.117 -0.924 0.000 0.989 216 I CA -0.572 60.288 61.300 -0.732 0.000 1.173 216 I CB 1.904 39.647 38.000 -0.429 0.000 1.338 216 I HN 0.666 nan 8.210 nan 0.000 0.456 217 S N 3.183 118.473 115.700 -0.684 0.000 2.588 217 S HA 0.457 4.929 4.470 0.005 0.000 0.269 217 S C -1.108 173.309 174.600 -0.306 0.000 1.157 217 S CA -1.171 56.722 58.200 -0.510 0.000 0.824 217 S CB 1.449 64.314 63.200 -0.558 0.000 1.126 217 S HN 0.482 nan 8.310 nan 0.000 0.464 218 N N 0.838 119.413 118.700 -0.208 0.000 2.492 218 N HA 0.254 4.997 4.740 0.005 0.000 0.262 218 N C 1.534 176.975 175.510 -0.115 0.000 1.202 218 N CA 0.676 53.633 53.050 -0.155 0.000 0.926 218 N CB 0.730 39.165 38.487 -0.087 0.000 1.078 218 N HN 0.926 nan 8.380 nan 0.000 0.454 219 G N 1.356 110.081 108.800 -0.125 0.000 2.462 219 G HA2 -0.291 3.672 3.960 0.005 0.000 0.220 219 G HA3 -0.291 3.672 3.960 0.005 0.000 0.220 219 G C 0.867 175.682 174.900 -0.142 0.000 1.121 219 G CA 1.188 46.226 45.100 -0.103 0.000 0.758 219 G HN 0.775 nan 8.290 nan 0.000 0.559 220 D N -0.678 119.585 120.400 -0.228 0.000 2.323 220 D HA -0.020 4.623 4.640 0.005 0.000 0.209 220 D C 1.041 177.342 176.300 0.002 0.000 0.973 220 D CA -0.080 53.709 54.000 -0.352 0.000 0.874 220 D CB -0.107 40.453 40.800 -0.400 0.000 0.930 220 D HN 0.171 nan 8.370 nan 0.000 0.521 221 N N 0.777 119.487 118.700 0.017 0.000 2.558 221 N HA 0.120 4.863 4.740 0.005 0.000 0.233 221 N C -0.049 175.510 175.510 0.081 0.000 1.038 221 N CA -0.311 52.770 53.050 0.052 0.000 0.934 221 N CB 0.666 39.219 38.487 0.111 0.000 1.175 221 N HN 0.167 nan 8.380 nan 0.000 0.512 222 L N 1.871 123.133 121.223 0.065 0.000 2.612 222 L HA 0.271 4.614 4.340 0.005 0.000 0.230 222 L C 1.835 178.725 176.870 0.033 0.000 1.140 222 L CA 0.092 54.956 54.840 0.041 0.000 0.896 222 L CB 0.187 42.207 42.059 -0.064 0.000 1.065 222 L HN 0.592 nan 8.230 nan 0.000 0.447 223 G N -0.272 108.571 108.800 0.072 0.000 2.838 223 G HA2 0.140 4.103 3.960 0.005 0.000 0.210 223 G HA3 0.140 4.103 3.960 0.005 0.000 0.210 223 G C 0.794 175.791 174.900 0.161 0.000 1.153 223 G CA 0.316 45.482 45.100 0.110 0.000 0.778 223 G HN 0.324 nan 8.290 nan 0.000 0.539 224 A N 1.599 124.530 122.820 0.185 0.000 2.539 224 A HA 0.583 4.906 4.320 0.005 0.000 0.306 224 A C 0.685 178.467 177.584 0.331 0.000 1.392 224 A CA 0.220 52.423 52.037 0.277 0.000 1.060 224 A CB -0.499 18.629 19.000 0.214 0.000 1.134 224 A HN 0.386 nan 8.150 nan 0.000 0.542 225 T N 0.105 114.839 114.554 0.301 0.000 2.910 225 T HA 0.631 4.984 4.350 0.005 0.000 0.287 225 T C -0.139 174.618 174.700 0.096 0.000 1.050 225 T CA -0.839 61.426 62.100 0.275 0.000 1.011 225 T CB 0.819 69.814 68.868 0.212 0.000 1.195 225 T HN 0.401 nan 8.240 nan 0.000 0.540 226 L N 1.582 122.860 121.223 0.092 0.000 2.410 226 L HA 0.379 4.722 4.340 0.005 0.000 0.273 226 L C -0.394 176.561 176.870 0.140 0.000 1.152 226 L CA 0.126 54.947 54.840 -0.032 0.000 0.855 226 L CB 0.357 42.499 42.059 0.138 0.000 1.129 226 L HN 0.706 nan 8.230 nan 0.000 0.463 227 D N 3.549 124.054 120.400 0.176 0.000 2.440 227 D HA 0.061 4.704 4.640 0.005 0.000 0.239 227 D C 0.555 176.860 176.300 0.008 0.000 1.084 227 D CA -0.276 53.776 54.000 0.087 0.000 0.843 227 D CB 2.118 42.937 40.800 0.033 0.000 1.097 227 D HN 0.338 nan 8.370 nan 0.000 0.531 228 V N 5.286 125.211 119.914 0.018 0.000 2.867 228 V HA -0.143 3.979 4.120 0.005 0.000 0.260 228 V C 2.056 178.081 176.094 -0.115 0.000 1.099 228 V CA 1.653 63.933 62.300 -0.033 0.000 1.122 228 V CB -0.247 31.579 31.823 0.004 0.000 0.708 228 V HN 0.465 nan 8.190 nan 0.000 0.490 229 R N -0.769 119.659 120.500 -0.119 0.000 2.090 229 R HA 0.021 4.364 4.340 0.005 0.000 0.228 229 R C 2.154 178.319 176.300 -0.225 0.000 1.110 229 R CA 1.487 57.505 56.100 -0.136 0.000 0.973 229 R CB -0.238 30.001 30.300 -0.102 0.000 0.869 229 R HN 0.441 nan 8.270 nan 0.000 0.440 230 L N 0.393 121.383 121.223 -0.388 0.000 2.179 230 L HA -0.087 4.256 4.340 0.005 0.000 0.208 230 L C 2.352 178.687 176.870 -0.892 0.000 1.096 230 L CA 0.674 55.125 54.840 -0.648 0.000 0.779 230 L CB -0.237 41.279 42.059 -0.904 0.000 0.922 230 L HN 0.222 nan 8.230 nan 0.000 0.443 231 L N -0.233 120.434 121.223 -0.927 0.000 2.017 231 L HA -0.248 4.095 4.340 0.005 0.000 0.208 231 L C 2.214 178.828 176.870 -0.427 0.000 1.073 231 L CA 1.666 56.078 54.840 -0.714 0.000 0.745 231 L CB -0.281 41.532 42.059 -0.410 0.000 0.894 231 L HN 0.308 nan 8.230 nan 0.000 0.432 232 D N -1.078 119.166 120.400 -0.259 0.000 2.104 232 D HA -0.270 4.373 4.640 0.005 0.000 0.194 232 D C 1.895 178.164 176.300 -0.051 0.000 0.994 232 D CA 1.228 55.166 54.000 -0.103 0.000 0.830 232 D CB -0.173 40.594 40.800 -0.055 0.000 0.959 232 D HN 0.316 nan 8.370 nan 0.000 0.452 233 Y N 0.996 121.163 120.300 -0.221 0.000 2.070 233 Y HA -0.280 4.273 4.550 0.005 0.000 0.280 233 Y C 2.473 178.274 175.900 -0.166 0.000 1.148 233 Y CA 2.269 60.258 58.100 -0.186 0.000 1.125 233 Y CB -0.914 37.413 38.460 -0.221 0.000 0.975 233 Y HN 0.003 nan 8.280 nan 0.000 0.492 234 M N -0.802 118.625 119.600 -0.287 0.000 2.103 234 M HA -0.357 4.125 4.480 0.005 0.000 0.255 234 M C 2.469 178.679 176.300 -0.151 0.000 1.074 234 M CA 2.617 57.759 55.300 -0.263 0.000 1.090 234 M CB -0.880 31.587 32.600 -0.222 0.000 1.325 234 M HN 0.535 nan 8.290 nan 0.000 0.403 235 H N -0.314 118.623 119.070 -0.221 0.000 2.299 235 H HA -0.148 4.411 4.556 0.005 0.000 0.302 235 H C 1.718 176.990 175.328 -0.094 0.000 1.078 235 H CA 2.289 58.278 56.048 -0.097 0.000 1.323 235 H CB -0.150 29.533 29.762 -0.131 0.000 1.381 235 H HN 0.609 nan 8.280 nan 0.000 0.498 236 E N 0.284 120.334 120.200 -0.251 0.000 2.110 236 E HA -0.159 4.194 4.350 0.005 0.000 0.193 236 E C 2.038 178.472 176.600 -0.278 0.000 0.988 236 E CA 0.958 57.191 56.400 -0.278 0.000 0.804 236 E CB 0.107 29.729 29.700 -0.129 0.000 0.745 236 E HN 0.154 nan 8.360 nan 0.000 0.458 237 K N 0.294 120.482 120.400 -0.354 0.000 2.444 237 K HA -0.021 4.302 4.320 0.005 0.000 0.193 237 K C -0.186 176.291 176.600 -0.205 0.000 1.024 237 K CA 0.203 56.288 56.287 -0.337 0.000 1.077 237 K CB 0.381 32.512 32.500 -0.614 0.000 0.833 237 K HN -0.122 nan 8.250 nan 0.000 0.517 238 Q N -0.020 119.680 119.800 -0.168 0.000 2.468 238 Q HA -0.211 4.132 4.340 0.005 0.000 0.289 238 Q C -1.021 174.961 176.000 -0.029 0.000 1.299 238 Q CA 0.832 56.592 55.803 -0.071 0.000 0.838 238 Q CB -2.343 26.363 28.738 -0.055 0.000 1.195 238 Q HN 0.346 nan 8.270 nan 0.000 0.456 239 L N -1.363 119.833 121.223 -0.044 0.000 2.371 239 L HA 0.371 4.714 4.340 0.005 0.000 0.272 239 L C 1.825 178.721 176.870 0.042 0.000 1.124 239 L CA 0.362 55.200 54.840 -0.003 0.000 0.816 239 L CB 0.813 42.849 42.059 -0.038 0.000 1.129 239 L HN 0.293 nan 8.230 nan 0.000 0.448 240 G N 2.237 111.061 108.800 0.041 0.000 2.430 240 G HA2 -0.087 3.876 3.960 0.005 0.000 0.216 240 G HA3 -0.087 3.876 3.960 0.005 0.000 0.216 240 G C -0.022 174.643 174.900 -0.393 0.000 1.146 240 G CA 0.359 45.416 45.100 -0.072 0.000 0.793 240 G HN 0.429 nan 8.290 nan 0.000 0.537 241 F N -0.484 119.212 119.950 -0.422 0.000 2.574 241 F HA 0.655 5.185 4.527 0.005 0.000 0.313 241 F C -1.870 173.877 175.800 -0.087 0.000 1.130 241 F CA -1.335 56.431 58.000 -0.389 0.000 0.936 241 F CB 2.141 40.823 39.000 -0.530 0.000 1.219 241 F HN -0.084 nan 8.300 nan 0.000 0.445 242 L N 7.662 128.737 121.223 -0.248 0.000 2.439 242 L HA 0.547 4.890 4.340 0.005 0.000 0.270 242 L C -1.492 175.239 176.870 -0.231 0.000 0.972 242 L CA -0.458 54.333 54.840 -0.081 0.000 0.836 242 L CB 1.773 43.829 42.059 -0.005 0.000 1.255 242 L HN 0.790 nan 8.230 nan 0.000 0.404 243 M N 4.087 123.619 119.600 -0.113 0.000 2.180 243 M HA 0.450 4.933 4.480 0.005 0.000 0.350 243 M C -0.834 175.439 176.300 -0.046 0.000 1.125 243 M CA -0.269 54.978 55.300 -0.087 0.000 1.031 243 M CB 0.970 33.612 32.600 0.071 0.000 1.623 243 M HN 0.639 nan 8.290 nan 0.000 0.451 244 E N 4.120 124.316 120.200 -0.007 0.000 2.229 244 E HA 0.373 4.726 4.350 0.005 0.000 0.283 244 E C -0.518 176.001 176.600 -0.135 0.000 1.030 244 E CA -0.563 55.815 56.400 -0.038 0.000 0.836 244 E CB 1.316 31.056 29.700 0.068 0.000 1.068 244 E HN 0.597 nan 8.360 nan 0.000 0.401 245 V N -0.134 119.668 119.914 -0.187 0.000 3.096 245 V HA 0.650 4.773 4.120 0.005 0.000 0.319 245 V C -0.294 175.715 176.094 -0.142 0.000 1.103 245 V CA -0.829 61.356 62.300 -0.191 0.000 1.016 245 V CB 1.698 33.410 31.823 -0.184 0.000 1.090 245 V HN 0.739 nan 8.190 nan 0.000 0.449 246 C N 1.162 120.434 119.300 -0.047 0.000 2.707 246 C HA 0.719 5.182 4.460 0.005 0.000 0.313 246 C C 0.177 175.290 174.990 0.204 0.000 1.209 246 C CA -0.661 58.395 59.018 0.064 0.000 1.635 246 C CB 1.413 29.229 27.740 0.126 0.000 2.206 246 C HN 1.072 nan 8.230 nan 0.000 0.485 247 R N 1.918 122.551 120.500 0.221 0.000 2.486 247 R HA 0.048 4.391 4.340 0.005 0.000 0.303 247 R C 0.352 176.735 176.300 0.138 0.000 0.958 247 R CA 0.626 56.855 56.100 0.215 0.000 1.077 247 R CB -0.010 30.413 30.300 0.205 0.000 0.921 247 R HN 0.684 nan 8.270 nan 0.000 0.406 248 R N 2.756 123.302 120.500 0.077 0.000 2.489 248 R HA 0.064 4.407 4.340 0.005 0.000 0.287 248 R C -0.201 176.080 176.300 -0.032 0.000 1.053 248 R CA 0.593 56.695 56.100 0.003 0.000 1.036 248 R CB 0.408 30.680 30.300 -0.048 0.000 0.966 248 R HN 0.880 nan 8.270 nan 0.000 0.432 249 T N -0.936 113.587 114.554 -0.053 0.000 2.919 249 T HA 0.153 4.506 4.350 0.005 0.000 0.282 249 T C 1.053 175.705 174.700 -0.080 0.000 1.020 249 T CA -0.899 61.177 62.100 -0.040 0.000 0.994 249 T CB 1.477 70.345 68.868 -0.000 0.000 1.180 249 T HN 0.668 nan 8.240 nan 0.000 0.566 250 E N 0.233 120.404 120.200 -0.048 0.000 2.097 250 E HA -0.158 4.195 4.350 0.005 0.000 0.196 250 E C 1.920 178.491 176.600 -0.049 0.000 1.000 250 E CA 1.587 57.963 56.400 -0.041 0.000 0.804 250 E CB -0.253 29.437 29.700 -0.017 0.000 0.740 250 E HN 0.676 nan 8.360 nan 0.000 0.454 251 S N 0.805 116.477 115.700 -0.047 0.000 2.522 251 S HA -0.043 4.430 4.470 0.005 0.000 0.227 251 S C 0.047 174.592 174.600 -0.093 0.000 0.986 251 S CA 0.281 58.456 58.200 -0.041 0.000 0.929 251 S CB 0.111 63.303 63.200 -0.014 0.000 0.769 251 S HN 0.207 nan 8.310 nan 0.000 0.529 252 D N 1.960 122.232 120.400 -0.213 0.000 2.508 252 D HA 0.197 4.839 4.640 0.005 0.000 0.224 252 D C 0.571 176.618 176.300 -0.422 0.000 1.171 252 D CA 0.171 53.852 54.000 -0.531 0.000 1.006 252 D CB 0.641 40.803 40.800 -1.063 0.000 1.073 252 D HN 0.343 nan 8.370 nan 0.000 0.513 253 K N 0.318 120.675 120.400 -0.072 0.000 2.399 253 K HA 0.072 4.395 4.320 0.005 0.000 0.196 253 K C 0.824 177.631 176.600 0.345 0.000 1.117 253 K CA -0.019 56.350 56.287 0.137 0.000 0.965 253 K CB 1.160 33.722 32.500 0.103 0.000 0.983 253 K HN -0.110 nan 8.250 nan 0.000 0.531 254 K N 0.949 121.556 120.400 0.346 0.000 2.450 254 K HA 0.393 4.715 4.320 0.005 0.000 0.257 254 K C -0.544 176.392 176.600 0.559 0.000 0.953 254 K CA -0.053 56.469 56.287 0.392 0.000 0.844 254 K CB 1.548 34.181 32.500 0.221 0.000 1.103 254 K HN 0.293 nan 8.250 nan 0.000 0.429 255 G N 1.901 111.043 108.800 0.569 0.000 2.491 255 G HA2 0.240 4.203 3.960 0.005 0.000 0.183 255 G HA3 0.240 4.203 3.960 0.005 0.000 0.183 255 G C -1.048 173.970 174.900 0.196 0.000 1.221 255 G CA -0.234 45.060 45.100 0.323 0.000 0.996 255 G HN 0.671 nan 8.290 nan 0.000 0.474 256 G N -0.768 107.842 108.800 -0.315 0.000 2.563 256 G HA2 0.765 4.728 3.960 0.005 0.000 0.302 256 G HA3 0.765 4.728 3.960 0.005 0.000 0.302 256 G C -0.948 173.669 174.900 -0.471 0.000 1.301 256 G CA 0.181 45.134 45.100 -0.245 0.000 0.965 256 G HN 1.488 nan 8.290 nan 0.000 0.480 257 H N -0.524 118.408 119.070 -0.230 0.000 2.670 257 H HA 0.735 5.294 4.556 0.005 0.000 0.361 257 H C -0.568 174.703 175.328 -0.095 0.000 1.169 257 H CA -1.188 54.764 56.048 -0.160 0.000 1.198 257 H CB 1.411 31.104 29.762 -0.115 0.000 1.700 257 H HN 0.395 nan 8.280 nan 0.000 0.542 258 L N 1.299 122.593 121.223 0.118 0.000 2.418 258 L HA 0.681 5.023 4.340 0.005 0.000 0.265 258 L C 0.167 177.163 176.870 0.211 0.000 1.143 258 L CA -0.305 54.573 54.840 0.064 0.000 0.809 258 L CB 1.097 43.134 42.059 -0.037 0.000 1.124 258 L HN 0.995 nan 8.230 nan 0.000 0.456 259 A N 1.433 124.322 122.820 0.116 0.000 2.581 259 A HA 0.718 5.040 4.320 0.005 0.000 0.290 259 A C -2.061 175.550 177.584 0.045 0.000 1.119 259 A CA -0.473 51.635 52.037 0.118 0.000 0.670 259 A CB 1.141 20.274 19.000 0.223 0.000 1.280 259 A HN 0.422 nan 8.150 nan 0.000 0.425 260 Y N 0.594 121.019 120.300 0.209 0.000 2.468 260 Y HA 0.646 5.199 4.550 0.005 0.000 0.342 260 Y C 0.370 176.320 175.900 0.083 0.000 1.021 260 Y CA -0.753 57.412 58.100 0.109 0.000 1.079 260 Y CB 2.131 40.619 38.460 0.046 0.000 1.226 260 Y HN 0.753 nan 8.280 nan 0.000 0.460 261 K N 0.624 121.168 120.400 0.240 0.000 2.464 261 K HA 0.542 4.865 4.320 0.005 0.000 0.253 261 K C -1.835 174.807 176.600 0.070 0.000 0.933 261 K CA -0.968 55.399 56.287 0.134 0.000 0.801 261 K CB 1.996 34.560 32.500 0.106 0.000 1.271 261 K HN 0.310 nan 8.250 nan 0.000 0.430 262 D N 1.814 122.239 120.400 0.042 0.000 2.348 262 D HA 0.283 4.926 4.640 0.005 0.000 0.253 262 D C -0.743 175.560 176.300 0.004 0.000 1.161 262 D CA -0.082 53.921 54.000 0.006 0.000 0.876 262 D CB 1.480 42.282 40.800 0.002 0.000 1.160 262 D HN 0.308 nan 8.370 nan 0.000 0.459 263 V N 3.492 123.400 119.914 -0.010 0.000 2.960 263 V HA 0.563 4.686 4.120 0.005 0.000 0.315 263 V C -0.260 175.823 176.094 -0.018 0.000 1.087 263 V CA -0.838 61.456 62.300 -0.010 0.000 0.982 263 V CB 2.404 34.222 31.823 -0.008 0.000 1.039 263 V HN 0.425 nan 8.190 nan 0.000 0.437 264 I N 2.083 122.643 120.570 -0.016 0.000 2.599 264 I HA 0.413 4.586 4.170 0.005 0.000 0.285 264 I C -1.463 174.644 176.117 -0.016 0.000 1.168 264 I CA -0.171 61.118 61.300 -0.018 0.000 1.060 264 I CB 1.657 39.646 38.000 -0.018 0.000 1.249 264 I HN 0.628 nan 8.210 nan 0.000 0.442 273 R N 0.724 121.092 120.500 -0.220 0.000 2.081 273 R HA 0.160 4.503 4.340 0.005 0.000 0.235 273 R C 1.333 177.536 176.300 -0.162 0.000 1.131 273 R CA 1.991 57.988 56.100 -0.172 0.000 0.960 273 R CB -0.093 30.154 30.300 -0.088 0.000 0.856 273 R HN 0.779 nan 8.270 nan 0.000 0.436 274 R N -0.872 119.581 120.500 -0.078 0.000 2.686 274 R HA 0.419 4.762 4.340 0.005 0.000 0.283 274 R C -1.521 174.880 176.300 0.169 0.000 0.978 274 R CA -0.808 55.298 56.100 0.010 0.000 0.897 274 R CB 1.108 31.432 30.300 0.039 0.000 1.192 274 R HN 0.161 nan 8.270 nan 0.000 0.457 275 F N 2.313 122.400 119.950 0.229 0.000 2.529 275 F HA 0.212 4.742 4.527 0.005 0.000 0.365 275 F C 0.515 176.354 175.800 0.065 0.000 1.102 275 F CA 0.190 58.289 58.000 0.164 0.000 1.271 275 F CB 1.172 40.224 39.000 0.086 0.000 1.120 275 F HN 0.106 nan 8.300 nan 0.000 0.579 276 V N 6.037 126.112 119.914 0.268 0.000 2.604 276 V HA 0.573 4.695 4.120 0.005 0.000 0.305 276 V C -1.344 174.775 176.094 0.040 0.000 1.043 276 V CA -0.965 61.406 62.300 0.118 0.000 0.888 276 V CB 2.017 33.896 31.823 0.093 0.000 0.995 276 V HN 0.598 nan 8.190 nan 0.000 0.429 277 L N 6.706 127.920 121.223 -0.015 0.000 2.295 277 L HA 0.658 5.001 4.340 0.005 0.000 0.285 277 L C -0.155 176.645 176.870 -0.118 0.000 1.035 277 L CA 0.015 54.805 54.840 -0.084 0.000 0.806 277 L CB 1.278 43.304 42.059 -0.054 0.000 1.214 277 L HN 0.744 nan 8.230 nan 0.000 0.426 278 R N 4.162 124.503 120.500 -0.264 0.000 2.320 278 R HA 0.357 4.700 4.340 0.005 0.000 0.319 278 R C -0.862 175.422 176.300 -0.026 0.000 0.969 278 R CA -0.549 55.426 56.100 -0.208 0.000 0.857 278 R CB 0.698 30.795 30.300 -0.338 0.000 1.160 278 R HN 0.619 nan 8.270 nan 0.000 0.491 279 E N 1.467 121.701 120.200 0.055 0.000 2.349 279 E HA 0.080 4.433 4.350 0.005 0.000 0.262 279 E C 0.632 177.293 176.600 0.101 0.000 1.088 279 E CA -0.125 56.348 56.400 0.121 0.000 0.899 279 E CB 1.475 31.210 29.700 0.058 0.000 1.044 279 E HN 0.566 nan 8.360 nan 0.000 0.420 280 S N 1.408 117.149 115.700 0.069 0.000 2.380 280 S HA -0.237 4.236 4.470 0.005 0.000 0.229 280 S C 1.602 176.088 174.600 -0.190 0.000 1.043 280 S CA 1.635 59.681 58.200 -0.258 0.000 1.038 280 S CB -0.073 63.084 63.200 -0.071 0.000 0.872 280 S HN 0.652 nan 8.310 nan 0.000 0.456 281 A N 0.358 123.151 122.820 -0.044 0.000 2.235 281 A HA 0.044 4.367 4.320 0.005 0.000 0.208 281 A C 1.689 179.314 177.584 0.067 0.000 1.172 281 A CA 0.476 52.518 52.037 0.009 0.000 0.786 281 A CB -0.205 18.806 19.000 0.018 0.000 0.804 281 A HN 0.563 nan 8.150 nan 0.000 0.479 282 Q N -1.636 118.190 119.800 0.043 0.000 2.219 282 Q HA 0.169 4.512 4.340 0.005 0.000 0.209 282 Q C -0.157 175.905 176.000 0.102 0.000 0.854 282 Q CA -0.269 55.611 55.803 0.129 0.000 0.960 282 Q CB 0.580 29.358 28.738 0.067 0.000 1.116 282 Q HN 0.524 nan 8.270 nan 0.000 0.500 283 C N 2.724 121.971 119.300 -0.089 0.000 2.264 283 C HA 0.504 4.967 4.460 0.005 0.000 0.324 283 C C -2.394 172.322 174.990 -0.456 0.000 1.267 283 C CA -2.448 56.423 59.018 -0.245 0.000 1.618 283 C CB 0.099 27.591 27.740 -0.415 0.000 2.278 283 C HN 0.177 nan 8.230 nan 0.000 0.499 284 P HA 0.089 nan 4.420 nan 0.000 0.267 284 P C 0.829 177.891 177.300 -0.396 0.000 1.200 284 P CA 0.107 62.671 63.100 -0.893 0.000 0.772 284 P CB 0.570 31.884 31.700 -0.645 0.000 0.855 285 K N 2.575 122.803 120.400 -0.286 0.000 2.052 285 K HA -0.247 4.076 4.320 0.005 0.000 0.215 285 K C 1.692 178.236 176.600 -0.094 0.000 1.053 285 K CA 2.398 58.604 56.287 -0.135 0.000 0.934 285 K CB -0.400 32.056 32.500 -0.073 0.000 0.717 285 K HN 0.698 nan 8.250 nan 0.000 0.450 286 E N -0.054 120.091 120.200 -0.092 0.000 2.333 286 E HA -0.164 4.189 4.350 0.005 0.000 0.198 286 E C 0.613 177.197 176.600 -0.028 0.000 1.007 286 E CA 1.311 57.683 56.400 -0.046 0.000 0.845 286 E CB 0.008 29.686 29.700 -0.037 0.000 0.766 286 E HN 0.158 nan 8.360 nan 0.000 0.507 287 D N 0.463 120.834 120.400 -0.049 0.000 2.363 287 D HA 0.004 4.647 4.640 0.005 0.000 0.214 287 D C 1.184 177.516 176.300 0.054 0.000 1.093 287 D CA 0.000 54.004 54.000 0.007 0.000 0.837 287 D CB 0.284 41.083 40.800 -0.000 0.000 0.948 287 D HN 0.152 nan 8.370 nan 0.000 0.507 288 E N 1.017 121.228 120.200 0.018 0.000 2.085 288 E HA -0.168 4.185 4.350 0.005 0.000 0.194 288 E C 1.225 177.906 176.600 0.135 0.000 0.994 288 E CA 0.974 57.407 56.400 0.056 0.000 0.801 288 E CB 0.006 29.711 29.700 0.008 0.000 0.743 288 E HN 0.303 nan 8.360 nan 0.000 0.453 289 D N 0.107 120.563 120.400 0.093 0.000 2.123 289 D HA -0.096 4.546 4.640 0.005 0.000 0.196 289 D C 2.070 178.440 176.300 0.117 0.000 0.992 289 D CA 1.202 55.256 54.000 0.091 0.000 0.833 289 D CB -0.290 40.544 40.800 0.058 0.000 0.954 289 D HN 0.009 nan 8.370 nan 0.000 0.455 290 S N -0.192 115.590 115.700 0.136 0.000 2.368 290 S HA -0.122 4.350 4.470 0.005 0.000 0.224 290 S C 1.746 176.488 174.600 0.237 0.000 1.029 290 S CA 0.337 58.641 58.200 0.172 0.000 0.988 290 S CB -0.440 62.868 63.200 0.179 0.000 0.838 290 S HN 0.282 nan 8.310 nan 0.000 0.462 291 F N 2.347 122.347 119.950 0.084 0.000 2.202 291 F HA -0.140 4.390 4.527 0.005 0.000 0.301 291 F C 2.110 177.960 175.800 0.083 0.000 1.082 291 F CA 1.238 59.287 58.000 0.083 0.000 1.313 291 F CB -0.018 39.047 39.000 0.107 0.000 1.024 291 F HN 0.119 nan 8.300 nan 0.000 0.495 292 Q N -0.040 119.900 119.800 0.233 0.000 2.280 292 Q HA 0.038 4.381 4.340 0.005 0.000 0.201 292 Q C -0.057 175.965 176.000 0.036 0.000 0.890 292 Q CA 0.028 55.910 55.803 0.132 0.000 0.947 292 Q CB -0.704 28.134 28.738 0.166 0.000 1.081 292 Q HN 0.296 nan 8.270 nan 0.000 0.502 293 N N 1.895 120.610 118.700 0.026 0.000 2.402 293 N HA 0.021 4.764 4.740 0.005 0.000 0.259 293 N C 0.945 176.408 175.510 -0.078 0.000 1.167 293 N CA 0.001 53.038 53.050 -0.021 0.000 0.949 293 N CB 0.543 39.017 38.487 -0.021 0.000 1.212 293 N HN 0.263 nan 8.380 nan 0.000 0.493 294 I N 1.392 121.913 120.570 -0.082 0.000 3.251 294 I HA 0.128 4.300 4.170 0.005 0.000 0.277 294 I C 1.500 177.538 176.117 -0.132 0.000 1.268 294 I CA 0.387 61.622 61.300 -0.109 0.000 1.449 294 I CB 0.177 38.119 38.000 -0.096 0.000 1.083 294 I HN 0.302 nan 8.210 nan 0.000 0.464 295 A N 1.511 124.256 122.820 -0.125 0.000 1.935 295 A HA -0.047 4.276 4.320 0.005 0.000 0.214 295 A C 2.438 179.900 177.584 -0.204 0.000 1.178 295 A CA 1.202 53.154 52.037 -0.142 0.000 0.640 295 A CB -0.331 18.608 19.000 -0.102 0.000 0.825 295 A HN 0.447 nan 8.150 nan 0.000 0.447 296 K N -0.881 119.372 120.400 -0.245 0.000 2.005 296 K HA -0.073 4.250 4.320 0.005 0.000 0.206 296 K C 0.014 176.272 176.600 -0.571 0.000 1.044 296 K CA 0.894 56.937 56.287 -0.408 0.000 0.942 296 K CB -0.110 32.112 32.500 -0.463 0.000 0.727 296 K HN 0.509 nan 8.250 nan 0.000 0.439 297 H N 0.512 119.417 119.070 -0.274 0.000 2.638 297 H HA 0.125 4.684 4.556 0.005 0.000 0.242 297 H C 0.597 175.751 175.328 -0.289 0.000 1.610 297 H CA -0.286 55.536 56.048 -0.376 0.000 1.275 297 H CB 0.256 29.509 29.762 -0.849 0.000 1.583 297 H HN 0.390 nan 8.280 nan 0.000 0.556 298 C N 0.046 119.181 119.300 -0.274 0.000 2.697 298 C HA 0.366 4.829 4.460 0.005 0.000 0.267 298 C C 0.281 175.054 174.990 -0.361 0.000 1.278 298 C CA -0.611 58.193 59.018 -0.356 0.000 1.708 298 C CB -1.599 25.832 27.740 -0.514 0.000 1.860 298 C HN 0.204 nan 8.230 nan 0.000 0.589 299 F N 1.438 121.425 119.950 0.060 0.000 2.382 299 F HA 0.566 5.096 4.527 0.005 0.000 0.361 299 F C -0.337 175.523 175.800 0.101 0.000 1.109 299 F CA -1.865 56.163 58.000 0.046 0.000 1.031 299 F CB 0.578 39.572 39.000 -0.010 0.000 1.234 299 F HN 0.056 nan 8.300 nan 0.000 0.445 300 F N 3.514 123.529 119.950 0.109 0.000 2.436 300 F HA 0.407 4.937 4.527 0.005 0.000 0.340 300 F C 0.283 176.001 175.800 -0.137 0.000 1.113 300 F CA -1.015 56.985 58.000 0.000 0.000 1.022 300 F CB 0.845 39.850 39.000 0.009 0.000 1.128 300 F HN 0.370 nan 8.300 nan 0.000 0.466 301 N N 2.418 120.775 118.700 -0.573 0.000 2.468 301 N HA 0.010 4.753 4.740 0.005 0.000 0.265 301 N C 0.965 176.115 175.510 -0.599 0.000 1.199 301 N CA 0.730 53.492 53.050 -0.479 0.000 0.928 301 N CB 1.056 39.306 38.487 -0.395 0.000 1.059 301 N HN 0.735 nan 8.380 nan 0.000 0.467 302 T N 0.566 114.785 114.554 -0.559 0.000 3.067 302 T HA 0.008 4.361 4.350 0.005 0.000 0.261 302 T C 0.807 175.360 174.700 -0.246 0.000 1.110 302 T CA 0.386 62.034 62.100 -0.753 0.000 1.113 302 T CB -0.212 68.360 68.868 -0.492 0.000 0.917 302 T HN 0.635 nan 8.240 nan 0.000 0.499 303 N N 1.087 119.655 118.700 -0.222 0.000 2.800 303 N HA -0.133 4.610 4.740 0.005 0.000 0.250 303 N C -1.460 173.930 175.510 -0.201 0.000 1.078 303 N CA 0.571 53.507 53.050 -0.191 0.000 0.804 303 N CB -1.996 36.360 38.487 -0.218 0.000 1.135 303 N HN 0.506 nan 8.380 nan 0.000 0.565 304 N N 1.015 119.638 118.700 -0.129 0.000 2.402 304 N HA 0.325 5.068 4.740 0.005 0.000 0.252 304 N C -0.138 175.344 175.510 -0.047 0.000 1.118 304 N CA 0.302 53.302 53.050 -0.084 0.000 0.945 304 N CB 0.367 38.994 38.487 0.233 0.000 1.147 304 N HN 0.344 nan 8.380 nan 0.000 0.495 305 I N 1.463 121.884 120.570 -0.249 0.000 2.498 305 I HA 0.376 4.549 4.170 0.005 0.000 0.290 305 I C -0.852 175.118 176.117 -0.245 0.000 1.032 305 I CA -0.875 60.270 61.300 -0.257 0.000 1.073 305 I CB 1.539 39.329 38.000 -0.350 0.000 1.251 305 I HN 0.209 nan 8.210 nan 0.000 0.426 306 W N 6.758 127.950 121.300 -0.179 0.000 2.478 306 W HA 0.591 5.254 4.660 0.004 0.000 0.318 306 W C -0.561 175.855 176.519 -0.172 0.000 1.062 306 W CA -0.478 56.844 57.345 -0.039 0.000 1.210 306 W CB 1.096 30.557 29.460 0.001 0.000 1.325 306 W HN 0.019 nan 8.180 nan 0.000 0.496 307 I N 3.636 124.298 120.570 0.154 0.000 2.465 307 I HA 0.144 4.317 4.170 0.005 0.000 0.291 307 I C -0.217 176.000 176.117 0.167 0.000 1.014 307 I CA -1.167 60.175 61.300 0.069 0.000 1.093 307 I CB 1.518 39.615 38.000 0.163 0.000 1.267 307 I HN 0.448 nan 8.210 nan 0.000 0.431 308 N N 6.262 125.017 118.700 0.091 0.000 2.411 308 N HA 0.193 4.936 4.740 0.005 0.000 0.259 308 N C 0.886 176.454 175.510 0.096 0.000 1.103 308 N CA -0.168 52.923 53.050 0.069 0.000 0.954 308 N CB 1.212 39.741 38.487 0.071 0.000 1.085 308 N HN 0.559 nan 8.380 nan 0.000 0.485 309 L N 3.492 124.735 121.223 0.033 0.000 2.093 309 L HA -0.148 4.195 4.340 0.005 0.000 0.208 309 L C 2.323 179.246 176.870 0.088 0.000 1.085 309 L CA 1.107 55.999 54.840 0.087 0.000 0.755 309 L CB -0.164 41.929 42.059 0.057 0.000 0.904 309 L HN 0.607 nan 8.230 nan 0.000 0.435 310 M N -0.774 118.843 119.600 0.029 0.000 2.099 310 M HA -0.168 4.315 4.480 0.005 0.000 0.262 310 M C 2.316 178.667 176.300 0.086 0.000 1.067 310 M CA 1.470 56.796 55.300 0.043 0.000 1.124 310 M CB -0.235 32.367 32.600 0.004 0.000 1.353 310 M HN 0.117 nan 8.290 nan 0.000 0.410 311 E N 0.503 120.776 120.200 0.122 0.000 2.049 311 E HA -0.237 4.116 4.350 0.005 0.000 0.198 311 E C 1.970 178.714 176.600 0.241 0.000 1.007 311 E CA 1.363 57.887 56.400 0.205 0.000 0.809 311 E CB -0.846 29.033 29.700 0.298 0.000 0.749 311 E HN 0.357 nan 8.360 nan 0.000 0.450 312 L N 1.724 123.153 121.223 0.342 0.000 2.012 312 L HA -0.214 4.129 4.340 0.005 0.000 0.210 312 L C 2.393 179.305 176.870 0.071 0.000 1.073 312 L CA 2.154 57.139 54.840 0.242 0.000 0.748 312 L CB -0.504 41.771 42.059 0.360 0.000 0.891 312 L HN 0.038 nan 8.230 nan 0.000 0.431 313 K N -0.459 120.010 120.400 0.116 0.000 2.032 313 K HA -0.238 4.085 4.320 0.005 0.000 0.209 313 K C 2.076 178.703 176.600 0.045 0.000 1.048 313 K CA 1.922 58.279 56.287 0.117 0.000 0.927 313 K CB -0.116 32.469 32.500 0.142 0.000 0.712 313 K HN 0.377 nan 8.250 nan 0.000 0.441 314 K N 0.441 120.860 120.400 0.032 0.000 2.009 314 K HA -0.210 4.113 4.320 0.005 0.000 0.210 314 K C 2.307 178.868 176.600 -0.065 0.000 1.049 314 K CA 1.946 58.234 56.287 0.001 0.000 0.929 314 K CB -0.333 32.177 32.500 0.015 0.000 0.714 314 K HN 0.313 nan 8.250 nan 0.000 0.440 315 M N 0.583 120.114 119.600 -0.116 0.000 2.080 315 M HA -0.211 4.272 4.480 0.005 0.000 0.260 315 M C 2.105 178.245 176.300 -0.267 0.000 1.068 315 M CA 1.596 56.764 55.300 -0.220 0.000 1.109 315 M CB -0.002 32.369 32.600 -0.382 0.000 1.342 315 M HN 0.061 nan 8.290 nan 0.000 0.405 316 M N 0.346 119.737 119.600 -0.348 0.000 2.080 316 M HA -0.204 4.278 4.480 0.005 0.000 0.260 316 M C 1.675 177.690 176.300 -0.475 0.000 1.068 316 M CA 1.760 56.684 55.300 -0.626 0.000 1.109 316 M CB -1.768 30.087 32.600 -1.242 0.000 1.342 316 M HN 0.259 nan 8.290 nan 0.000 0.405 317 D N 0.568 120.849 120.400 -0.199 0.000 2.104 317 D HA -0.196 4.447 4.640 0.005 0.000 0.194 317 D C 1.940 178.222 176.300 -0.030 0.000 0.994 317 D CA 1.704 55.710 54.000 0.010 0.000 0.830 317 D CB -0.264 40.576 40.800 0.067 0.000 0.959 317 D HN 0.665 nan 8.370 nan 0.000 0.452 318 E N 0.171 120.329 120.200 -0.069 0.000 2.208 318 E HA -0.119 4.234 4.350 0.005 0.000 0.193 318 E C 1.440 177.997 176.600 -0.071 0.000 0.988 318 E CA 0.703 57.069 56.400 -0.058 0.000 0.828 318 E CB -0.093 29.572 29.700 -0.059 0.000 0.763 318 E HN 0.118 nan 8.360 nan 0.000 0.478 319 Q N 0.493 120.226 119.800 -0.111 0.000 2.320 319 Q HA 0.186 4.528 4.340 0.005 0.000 0.201 319 Q C 0.427 176.381 176.000 -0.077 0.000 0.910 319 Q CA 0.006 55.746 55.803 -0.105 0.000 0.946 319 Q CB 0.387 29.034 28.738 -0.151 0.000 1.062 319 Q HN 0.393 nan 8.270 nan 0.000 0.503 320 L N 0.374 121.563 121.223 -0.056 0.000 3.678 320 L HA -0.340 4.002 4.340 0.005 0.000 0.425 320 L C 0.870 177.749 176.870 0.014 0.000 1.240 320 L CA 0.494 55.330 54.840 -0.006 0.000 0.876 320 L CB -2.105 39.947 42.059 -0.012 0.000 1.766 320 L HN 0.518 nan 8.230 nan 0.000 0.917 321 G N -1.833 106.934 108.800 -0.054 0.000 2.179 321 G HA2 -0.281 3.682 3.960 0.005 0.000 0.260 321 G HA3 -0.281 3.682 3.960 0.005 0.000 0.260 321 G C 0.121 175.016 174.900 -0.007 0.000 0.977 321 G CA 0.057 45.153 45.100 -0.007 0.000 0.641 321 G HN 0.374 nan 8.290 nan 0.000 0.533 322 V N 1.641 121.538 119.914 -0.028 0.000 2.266 322 V HA 0.565 4.688 4.120 0.005 0.000 0.271 322 V C 0.315 176.383 176.094 -0.043 0.000 1.032 322 V CA -0.778 61.531 62.300 0.013 0.000 0.806 322 V CB 1.195 33.064 31.823 0.076 0.000 1.052 322 V HN 0.307 nan 8.190 nan 0.000 0.449 323 L N 5.804 126.994 121.223 -0.054 0.000 2.417 323 L HA 0.482 4.825 4.340 0.005 0.000 0.268 323 L C 1.000 177.833 176.870 -0.062 0.000 1.158 323 L CA 0.257 55.036 54.840 -0.101 0.000 0.819 323 L CB 0.819 42.807 42.059 -0.119 0.000 1.112 323 L HN 0.426 nan 8.230 nan 0.000 0.458 324 R N 4.980 125.429 120.500 -0.085 0.000 4.048 324 R HA 0.304 4.647 4.340 0.005 0.000 0.290 324 R C -0.792 175.475 176.300 -0.056 0.000 1.519 324 R CA -0.327 55.735 56.100 -0.062 0.000 1.446 324 R CB -0.987 29.273 30.300 -0.066 0.000 1.455 324 R HN 0.505 nan 8.270 nan 0.000 0.706 325 L N 2.997 124.199 121.223 -0.034 0.000 2.426 325 L HA 0.196 4.539 4.340 0.005 0.000 0.271 325 L C -1.507 175.353 176.870 -0.018 0.000 1.169 325 L CA -1.571 53.263 54.840 -0.011 0.000 0.836 325 L CB 0.144 42.227 42.059 0.041 0.000 1.112 325 L HN -0.002 nan 8.230 nan 0.000 0.465 326 P HA 0.040 nan 4.420 nan 0.000 0.276 326 P C -0.397 176.880 177.300 -0.038 0.000 1.235 326 P CA -0.166 62.914 63.100 -0.033 0.000 0.772 326 P CB 1.334 33.018 31.700 -0.027 0.000 0.871 327 V N 5.239 125.116 119.914 -0.062 0.000 2.637 327 V HA 0.145 4.268 4.120 0.005 0.000 0.296 327 V C 0.187 176.228 176.094 -0.089 0.000 1.046 327 V CA -0.002 62.253 62.300 -0.075 0.000 1.066 327 V CB -0.069 31.687 31.823 -0.112 0.000 0.968 327 V HN 0.437 nan 8.190 nan 0.000 0.483 328 M N 7.694 127.250 119.600 -0.074 0.000 2.227 328 M HA 0.500 4.983 4.480 0.005 0.000 0.335 328 M C -0.124 176.114 176.300 -0.104 0.000 1.053 328 M CA -0.321 54.932 55.300 -0.078 0.000 0.973 328 M CB 1.565 34.141 32.600 -0.039 0.000 1.623 328 M HN 0.552 nan 8.290 nan 0.000 0.434 329 R N 2.946 123.339 120.500 -0.178 0.000 2.287 329 R HA 0.221 4.564 4.340 0.005 0.000 0.327 329 R C -0.895 175.326 176.300 -0.131 0.000 1.109 329 R CA -0.258 55.689 56.100 -0.255 0.000 1.013 329 R CB 0.269 30.264 30.300 -0.509 0.000 1.126 329 R HN 0.572 nan 8.270 nan 0.000 0.503 330 N N 5.594 124.299 118.700 0.008 0.000 2.462 330 N HA 0.267 5.010 4.740 0.005 0.000 0.242 330 N C -2.548 173.071 175.510 0.182 0.000 1.010 330 N CA -2.291 50.805 53.050 0.077 0.000 0.939 330 N CB 1.386 39.904 38.487 0.052 0.000 1.127 330 N HN 0.335 nan 8.380 nan 0.000 0.509 331 P HA 0.266 nan 4.420 nan 0.000 0.276 331 P C -0.677 176.669 177.300 0.077 0.000 1.235 331 P CA -0.059 63.170 63.100 0.216 0.000 0.772 331 P CB 1.040 32.868 31.700 0.214 0.000 0.871 332 K N 0.681 121.089 120.400 0.014 0.000 2.499 332 K HA 0.529 4.852 4.320 0.005 0.000 0.277 332 K C -0.202 176.354 176.600 -0.073 0.000 1.025 332 K CA -0.530 55.745 56.287 -0.019 0.000 0.900 332 K CB 1.483 33.980 32.500 -0.004 0.000 1.494 332 K HN 0.453 nan 8.250 nan 0.000 0.442 333 T N -2.933 111.574 114.554 -0.078 0.000 2.929 333 T HA 0.231 4.584 4.350 0.005 0.000 0.284 333 T C 1.097 175.709 174.700 -0.147 0.000 1.014 333 T CA -0.717 61.315 62.100 -0.114 0.000 1.051 333 T CB 1.539 70.346 68.868 -0.102 0.000 1.028 333 T HN 0.203 nan 8.240 nan 0.000 0.485 334 V N 0.949 120.739 119.914 -0.207 0.000 2.626 334 V HA 0.019 4.142 4.120 0.005 0.000 0.252 334 V C 0.827 176.686 176.094 -0.392 0.000 1.067 334 V CA 1.595 63.732 62.300 -0.271 0.000 1.081 334 V CB -0.804 30.844 31.823 -0.291 0.000 0.686 334 V HN 0.967 nan 8.190 nan 0.000 0.468 335 N N -0.001 118.425 118.700 -0.455 0.000 2.511 335 N HA 0.299 5.042 4.740 0.005 0.000 0.249 335 N C -1.705 173.709 175.510 -0.159 0.000 0.971 335 N CA -2.288 50.554 53.050 -0.347 0.000 0.938 335 N CB 1.932 40.169 38.487 -0.418 0.000 1.131 335 N HN 0.102 nan 8.380 nan 0.000 0.505 336 P HA -0.185 nan 4.420 nan 0.000 0.216 336 P C 0.560 177.840 177.300 -0.034 0.000 1.153 336 P CA 1.459 64.529 63.100 -0.049 0.000 0.858 336 P CB 0.464 32.151 31.700 -0.023 0.000 0.789 337 Q N -0.907 118.880 119.800 -0.022 0.000 2.488 337 Q HA -0.040 4.302 4.340 0.005 0.000 0.211 337 Q C 0.244 176.242 176.000 -0.003 0.000 0.967 337 Q CA 0.470 56.272 55.803 -0.002 0.000 0.926 337 Q CB -0.192 28.556 28.738 0.017 0.000 0.992 337 Q HN 0.218 nan 8.270 nan 0.000 0.506 338 D N -0.890 119.498 120.400 -0.019 0.000 2.469 338 D HA 0.069 4.712 4.640 0.005 0.000 0.251 338 D C 0.426 176.708 176.300 -0.031 0.000 1.173 338 D CA -0.345 53.649 54.000 -0.011 0.000 0.882 338 D CB 1.114 41.923 40.800 0.015 0.000 1.129 338 D HN -0.021 nan 8.370 nan 0.000 0.549 339 S N 2.829 118.514 115.700 -0.025 0.000 2.507 339 S HA -0.125 4.348 4.470 0.005 0.000 0.235 339 S C 1.055 175.637 174.600 -0.030 0.000 0.988 339 S CA 0.585 58.766 58.200 -0.031 0.000 0.944 339 S CB -0.016 63.168 63.200 -0.027 0.000 0.762 339 S HN 0.538 nan 8.310 nan 0.000 0.526 340 Q N 1.785 121.574 119.800 -0.019 0.000 2.220 340 Q HA 0.234 4.577 4.340 0.005 0.000 0.205 340 Q C 0.407 176.402 176.000 -0.008 0.000 0.865 340 Q CA 0.036 55.831 55.803 -0.014 0.000 0.960 340 Q CB 0.639 29.375 28.738 -0.004 0.000 1.097 340 Q HN 0.763 nan 8.270 nan 0.000 0.493 341 S N 0.135 115.822 115.700 -0.022 0.000 2.632 341 S HA 0.242 4.715 4.470 0.005 0.000 0.267 341 S C 0.436 174.999 174.600 -0.061 0.000 1.276 341 S CA -0.518 57.666 58.200 -0.027 0.000 0.998 341 S CB 0.929 64.065 63.200 -0.108 0.000 0.953 341 S HN 0.039 nan 8.310 nan 0.000 0.547 342 T N 2.567 117.089 114.554 -0.053 0.000 2.891 342 T HA 0.034 4.387 4.350 0.005 0.000 0.296 342 T C 0.206 174.832 174.700 -0.124 0.000 1.025 342 T CA 0.440 62.493 62.100 -0.077 0.000 1.149 342 T CB -0.284 68.551 68.868 -0.056 0.000 1.007 342 T HN 0.504 nan 8.240 nan 0.000 0.528 343 K N 2.664 122.976 120.400 -0.146 0.000 2.339 343 K HA 0.439 4.762 4.320 0.005 0.000 0.286 343 K C 0.204 176.638 176.600 -0.276 0.000 1.050 343 K CA -0.585 55.586 56.287 -0.193 0.000 0.956 343 K CB 0.657 33.039 32.500 -0.197 0.000 0.990 343 K HN 0.488 nan 8.250 nan 0.000 0.475 344 V N 0.110 119.859 119.914 -0.274 0.000 3.074 344 V HA 0.547 4.670 4.120 0.005 0.000 0.314 344 V C -1.318 174.597 176.094 -0.299 0.000 1.117 344 V CA -1.133 60.996 62.300 -0.285 0.000 1.014 344 V CB 1.103 32.845 31.823 -0.134 0.000 1.057 344 V HN 0.508 nan 8.190 nan 0.000 0.438 345 Y N 0.379 120.665 120.300 -0.022 0.000 2.409 345 Y HA 0.668 5.221 4.550 0.005 0.000 0.339 345 Y C 0.229 176.154 175.900 0.043 0.000 1.033 345 Y CA -0.839 57.266 58.100 0.008 0.000 1.094 345 Y CB 1.821 40.295 38.460 0.023 0.000 1.210 345 Y HN 0.657 nan 8.280 nan 0.000 0.456 346 Q N 2.880 122.816 119.800 0.226 0.000 2.325 346 Q HA 0.434 4.777 4.340 0.005 0.000 0.262 346 Q C -1.401 174.691 176.000 0.155 0.000 0.968 346 Q CA -1.042 54.865 55.803 0.173 0.000 0.877 346 Q CB 1.655 30.465 28.738 0.121 0.000 1.253 346 Q HN 0.371 nan 8.270 nan 0.000 0.448 347 L N 3.264 124.604 121.223 0.195 0.000 2.278 347 L HA 0.308 4.651 4.340 0.005 0.000 0.287 347 L C -0.025 176.913 176.870 0.114 0.000 1.072 347 L CA 0.400 55.308 54.840 0.113 0.000 0.819 347 L CB 0.508 42.614 42.059 0.079 0.000 1.176 347 L HN 0.611 nan 8.230 nan 0.000 0.435 348 E N 1.812 122.036 120.200 0.039 0.000 2.312 348 E HA 0.743 5.096 4.350 0.005 0.000 0.267 348 E C -1.065 175.526 176.600 -0.015 0.000 0.894 348 E CA -0.859 55.550 56.400 0.015 0.000 0.773 348 E CB 2.944 32.634 29.700 -0.017 0.000 1.241 348 E HN 0.342 nan 8.360 nan 0.000 0.432 349 V N -1.633 118.266 119.914 -0.025 0.000 2.960 349 V HA 0.964 5.087 4.120 0.005 0.000 0.315 349 V C -0.673 175.367 176.094 -0.090 0.000 1.087 349 V CA -0.942 61.344 62.300 -0.022 0.000 0.982 349 V CB 1.623 33.468 31.823 0.037 0.000 1.039 349 V HN 0.741 nan 8.190 nan 0.000 0.437 350 A N 4.039 126.850 122.820 -0.016 0.000 2.342 350 A HA 0.679 5.002 4.320 0.005 0.000 0.323 350 A C 0.633 178.372 177.584 0.258 0.000 1.125 350 A CA -0.374 51.689 52.037 0.043 0.000 0.785 350 A CB 1.692 20.755 19.000 0.104 0.000 1.221 350 A HN 1.455 nan 8.150 nan 0.000 0.463 351 M N 1.781 121.642 119.600 0.435 0.000 2.374 351 M HA 0.086 4.569 4.480 0.005 0.000 0.264 351 M C 1.345 177.939 176.300 0.491 0.000 1.067 351 M CA 2.280 57.830 55.300 0.416 0.000 1.103 351 M CB -0.201 32.501 32.600 0.169 0.000 1.402 351 M HN 0.598 nan 8.290 nan 0.000 0.444 352 G N 0.253 109.260 108.800 0.345 0.000 2.484 352 G HA2 0.138 4.101 3.960 0.005 0.000 0.218 352 G HA3 0.138 4.101 3.960 0.005 0.000 0.218 352 G C 1.536 176.547 174.900 0.186 0.000 1.130 352 G CA 0.526 45.829 45.100 0.338 0.000 0.784 352 G HN 0.645 nan 8.290 nan 0.000 0.543 353 A N 0.831 123.735 122.820 0.140 0.000 2.172 353 A HA 0.448 4.771 4.320 0.005 0.000 0.216 353 A C 2.511 180.077 177.584 -0.029 0.000 1.154 353 A CA 1.460 53.521 52.037 0.040 0.000 0.701 353 A CB -0.309 18.719 19.000 0.048 0.000 0.789 353 A HN 0.593 nan 8.150 nan 0.000 0.465 354 A N -0.219 122.603 122.820 0.003 0.000 2.216 354 A HA 0.018 4.341 4.320 0.005 0.000 0.214 354 A C 1.847 179.161 177.584 -0.450 0.000 1.160 354 A CA 0.957 52.906 52.037 -0.146 0.000 0.725 354 A CB -0.650 18.353 19.000 0.004 0.000 0.784 354 A HN 0.618 nan 8.150 nan 0.000 0.472 355 I N -0.017 120.110 120.570 -0.739 0.000 2.335 355 I HA -0.250 3.923 4.170 0.005 0.000 0.251 355 I C 1.867 177.822 176.117 -0.270 0.000 1.129 355 I CA 1.863 62.622 61.300 -0.902 0.000 1.402 355 I CB 0.142 37.849 38.000 -0.488 0.000 1.069 355 I HN 0.329 nan 8.210 nan 0.000 0.424 356 S N 0.093 115.712 115.700 -0.134 0.000 2.528 356 S HA 0.140 4.613 4.470 0.005 0.000 0.219 356 S C 1.617 176.185 174.600 -0.053 0.000 0.985 356 S CA 0.296 58.481 58.200 -0.024 0.000 0.914 356 S CB 0.079 63.279 63.200 -0.000 0.000 0.776 356 S HN 0.409 nan 8.310 nan 0.000 0.526 357 L N -0.712 120.442 121.223 -0.116 0.000 2.408 357 L HA 0.362 4.705 4.340 0.005 0.000 0.215 357 L C -0.011 176.747 176.870 -0.186 0.000 1.081 357 L CA 0.170 54.904 54.840 -0.177 0.000 0.840 357 L CB -0.174 41.716 42.059 -0.282 0.000 1.002 357 L HN 0.193 nan 8.230 nan 0.000 0.468 358 F N 1.500 121.360 119.950 -0.149 0.000 2.443 358 F HA 0.006 4.535 4.527 0.004 0.000 0.353 358 F C 1.491 177.271 175.800 -0.034 0.000 1.101 358 F CA -0.155 57.801 58.000 -0.073 0.000 1.226 358 F CB 0.523 39.516 39.000 -0.011 0.000 1.140 358 F HN -0.049 nan 8.300 nan 0.000 0.557 359 D N 1.634 122.128 120.400 0.157 0.000 2.116 359 D HA -0.181 4.462 4.640 0.005 0.000 0.193 359 D C 0.568 176.939 176.300 0.120 0.000 0.998 359 D CA 1.709 55.769 54.000 0.100 0.000 0.836 359 D CB -0.008 40.837 40.800 0.075 0.000 0.951 359 D HN 0.431 nan 8.370 nan 0.000 0.449 360 R N -0.015 120.583 120.500 0.164 0.000 2.371 360 R HA 0.506 4.849 4.340 0.005 0.000 0.312 360 R C -0.922 175.475 176.300 0.161 0.000 0.980 360 R CA -0.206 55.972 56.100 0.130 0.000 0.867 360 R CB 1.868 32.215 30.300 0.078 0.000 1.163 360 R HN -0.161 nan 8.270 nan 0.000 0.492 361 S N 1.807 117.619 115.700 0.187 0.000 2.521 361 S HA 0.414 4.887 4.470 0.005 0.000 0.295 361 S C -0.853 173.925 174.600 0.296 0.000 1.098 361 S CA -0.697 57.658 58.200 0.258 0.000 0.999 361 S CB 1.962 65.278 63.200 0.195 0.000 1.034 361 S HN 0.448 nan 8.310 nan 0.000 0.483 362 E N 0.782 121.164 120.200 0.304 0.000 2.369 362 E HA 0.702 5.055 4.350 0.005 0.000 0.270 362 E C -1.146 175.551 176.600 0.161 0.000 0.909 362 E CA -1.003 55.569 56.400 0.287 0.000 0.775 362 E CB 2.157 32.010 29.700 0.254 0.000 1.270 362 E HN 0.600 nan 8.360 nan 0.000 0.445 363 A N 1.400 124.232 122.820 0.019 0.000 2.330 363 A HA 0.662 4.985 4.320 0.005 0.000 0.327 363 A C -1.156 176.351 177.584 -0.128 0.000 1.155 363 A CA -0.607 51.335 52.037 -0.160 0.000 0.803 363 A CB 1.532 20.251 19.000 -0.468 0.000 1.208 363 A HN 0.286 nan 8.150 nan 0.000 0.477 364 V N 3.279 123.083 119.914 -0.183 0.000 2.709 364 V HA 0.541 4.664 4.120 0.005 0.000 0.308 364 V C -0.695 175.182 176.094 -0.362 0.000 1.062 364 V CA -0.504 61.643 62.300 -0.254 0.000 0.901 364 V CB 2.177 33.877 31.823 -0.205 0.000 1.003 364 V HN 0.773 nan 8.190 nan 0.000 0.425 365 V N 6.964 126.539 119.914 -0.565 0.000 2.461 365 V HA 0.497 4.620 4.120 0.005 0.000 0.275 365 V C 0.127 175.981 176.094 -0.400 0.000 1.047 365 V CA -0.063 61.836 62.300 -0.670 0.000 0.955 365 V CB 1.182 32.178 31.823 -1.378 0.000 0.988 365 V HN 0.842 nan 8.190 nan 0.000 0.471 366 V N 3.291 123.086 119.914 -0.199 0.000 2.864 366 V HA 0.739 4.862 4.120 0.005 0.000 0.314 366 V C -2.686 173.429 176.094 0.035 0.000 1.073 366 V CA -2.876 59.393 62.300 -0.051 0.000 0.956 366 V CB 1.624 33.442 31.823 -0.008 0.000 1.023 366 V HN 0.664 nan 8.190 nan 0.000 0.435 367 P HA 0.227 nan 4.420 nan 0.000 0.267 367 P C 0.618 177.999 177.300 0.135 0.000 1.200 367 P CA -0.200 62.970 63.100 0.116 0.000 0.772 367 P CB 0.423 32.183 31.700 0.099 0.000 0.855 368 R N 2.778 123.369 120.500 0.153 0.000 2.174 368 R HA -0.225 4.118 4.340 0.005 0.000 0.253 368 R C 1.842 178.256 176.300 0.190 0.000 1.165 368 R CA 1.974 58.191 56.100 0.194 0.000 0.984 368 R CB -0.917 29.472 30.300 0.149 0.000 0.873 368 R HN 0.709 nan 8.270 nan 0.000 0.456 369 E N -0.266 120.016 120.200 0.136 0.000 2.267 369 E HA -0.190 4.162 4.350 0.005 0.000 0.197 369 E C 1.087 177.779 176.600 0.154 0.000 0.998 369 E CA 1.038 57.509 56.400 0.119 0.000 0.830 369 E CB -0.217 29.532 29.700 0.081 0.000 0.751 369 E HN 0.256 nan 8.360 nan 0.000 0.491 370 R N -0.330 120.284 120.500 0.189 0.000 2.356 370 R HA 0.166 4.509 4.340 0.005 0.000 0.234 370 R C -0.716 175.782 176.300 0.329 0.000 0.929 370 R CA -0.069 56.162 56.100 0.218 0.000 1.084 370 R CB 0.154 30.567 30.300 0.188 0.000 1.105 370 R HN 0.101 nan 8.270 nan 0.000 0.515 371 F N 0.345 120.364 119.950 0.116 0.000 2.915 371 F HA 0.401 4.930 4.527 0.005 0.000 0.350 371 F C -1.474 174.409 175.800 0.139 0.000 1.248 371 F CA -1.439 56.632 58.000 0.119 0.000 1.084 371 F CB 1.413 40.492 39.000 0.132 0.000 1.391 371 F HN -0.153 nan 8.300 nan 0.000 0.548 372 A N 7.675 130.376 122.820 -0.198 0.000 3.216 372 A HA 0.571 4.894 4.320 0.005 0.000 0.321 372 A C -2.981 174.365 177.584 -0.396 0.000 1.042 372 A CA -1.251 50.623 52.037 -0.271 0.000 0.838 372 A CB -0.054 18.868 19.000 -0.131 0.000 1.136 372 A HN 0.322 nan 8.150 nan 0.000 0.483 373 P HA 0.342 nan 4.420 nan 0.000 0.275 373 P C -0.437 176.733 177.300 -0.217 0.000 1.228 373 P CA -0.066 62.795 63.100 -0.399 0.000 0.786 373 P CB 1.850 33.231 31.700 -0.532 0.000 0.927 374 V N 4.413 124.256 119.914 -0.119 0.000 2.380 374 V HA 0.149 4.272 4.120 0.005 0.000 0.272 374 V C 0.980 177.021 176.094 -0.088 0.000 1.011 374 V CA -0.308 61.941 62.300 -0.086 0.000 0.826 374 V CB 1.104 32.933 31.823 0.011 0.000 1.040 374 V HN 0.497 nan 8.190 nan 0.000 0.441 375 K N 1.472 121.846 120.400 -0.044 0.000 2.308 375 K HA 0.202 4.525 4.320 0.005 0.000 0.197 375 K C 0.928 177.511 176.600 -0.028 0.000 1.049 375 K CA 0.732 57.013 56.287 -0.009 0.000 0.991 375 K CB 0.656 33.193 32.500 0.061 0.000 0.836 375 K HN 0.748 nan 8.250 nan 0.000 0.500 376 T N -3.468 111.057 114.554 -0.049 0.000 2.887 376 T HA 0.222 4.575 4.350 0.005 0.000 0.292 376 T C 1.286 175.891 174.700 -0.157 0.000 1.087 376 T CA -0.814 61.245 62.100 -0.067 0.000 1.009 376 T CB 1.313 70.166 68.868 -0.026 0.000 1.203 376 T HN 0.022 nan 8.240 nan 0.000 0.518 377 C N 0.906 120.068 119.300 -0.230 0.000 2.410 377 C HA -0.040 4.423 4.460 0.005 0.000 0.281 377 C C 3.062 177.736 174.990 -0.526 0.000 1.318 377 C CA 1.136 59.798 59.018 -0.593 0.000 1.776 377 C CB -1.703 25.653 27.740 -0.640 0.000 1.942 377 C HN 0.970 nan 8.230 nan 0.000 0.508 378 S N 1.290 116.888 115.700 -0.170 0.000 2.356 378 S HA -0.169 4.304 4.470 0.005 0.000 0.223 378 S C 1.418 175.989 174.600 -0.047 0.000 1.032 378 S CA 1.581 59.760 58.200 -0.035 0.000 1.005 378 S CB -0.386 62.829 63.200 0.025 0.000 0.867 378 S HN 0.623 nan 8.310 nan 0.000 0.449 379 D N 1.248 121.601 120.400 -0.078 0.000 2.144 379 D HA -0.058 4.585 4.640 0.005 0.000 0.199 379 D C 1.869 178.104 176.300 -0.110 0.000 0.984 379 D CA 0.546 54.495 54.000 -0.084 0.000 0.834 379 D CB -0.422 40.324 40.800 -0.091 0.000 0.955 379 D HN 0.216 nan 8.370 nan 0.000 0.465 380 L N 0.523 121.652 121.223 -0.157 0.000 2.056 380 L HA -0.079 4.264 4.340 0.005 0.000 0.207 380 L C 2.116 178.961 176.870 -0.042 0.000 1.078 380 L CA 1.086 55.844 54.840 -0.137 0.000 0.749 380 L CB -0.589 41.307 42.059 -0.272 0.000 0.901 380 L HN -0.021 nan 8.230 nan 0.000 0.433 381 L N -0.161 121.068 121.223 0.010 0.000 2.042 381 L HA -0.162 4.181 4.340 0.005 0.000 0.210 381 L C 2.434 179.376 176.870 0.120 0.000 1.076 381 L CA 2.186 57.183 54.840 0.261 0.000 0.749 381 L CB -0.969 41.312 42.059 0.371 0.000 0.893 381 L HN 0.298 nan 8.230 nan 0.000 0.432 382 A N -1.159 121.700 122.820 0.066 0.000 1.897 382 A HA -0.118 4.205 4.320 0.005 0.000 0.215 382 A C 2.191 179.839 177.584 0.106 0.000 1.181 382 A CA 1.510 53.613 52.037 0.110 0.000 0.620 382 A CB -0.857 18.236 19.000 0.156 0.000 0.821 382 A HN 0.434 nan 8.150 nan 0.000 0.443 383 L N -0.195 120.947 121.223 -0.135 0.000 2.083 383 L HA -0.066 4.277 4.340 0.005 0.000 0.209 383 L C 2.415 179.216 176.870 -0.114 0.000 1.083 383 L CA 1.701 56.342 54.840 -0.333 0.000 0.752 383 L CB -0.439 41.360 42.059 -0.433 0.000 0.899 383 L HN 0.306 nan 8.230 nan 0.000 0.433 384 R N -0.585 119.890 120.500 -0.042 0.000 2.148 384 R HA -0.003 4.340 4.340 0.005 0.000 0.223 384 R C 1.240 177.556 176.300 0.027 0.000 1.088 384 R CA 0.726 56.828 56.100 0.004 0.000 0.985 384 R CB -0.262 30.079 30.300 0.069 0.000 0.880 384 R HN 0.574 nan 8.270 nan 0.000 0.451 385 S N 1.024 116.751 115.700 0.045 0.000 2.634 385 S HA -0.014 4.458 4.470 0.005 0.000 0.261 385 S C 0.665 175.290 174.600 0.043 0.000 1.271 385 S CA -0.432 57.785 58.200 0.029 0.000 0.985 385 S CB 1.106 64.319 63.200 0.021 0.000 0.968 385 S HN 0.231 nan 8.310 nan 0.000 0.568 386 D N -0.260 120.146 120.400 0.010 0.000 2.352 386 D HA 0.131 4.774 4.640 0.005 0.000 0.232 386 D C 1.448 177.742 176.300 -0.010 0.000 1.055 386 D CA 0.593 54.595 54.000 0.003 0.000 0.891 386 D CB -0.604 40.185 40.800 -0.018 0.000 0.897 386 D HN 0.585 nan 8.370 nan 0.000 0.529 387 A N -0.723 122.103 122.820 0.009 0.000 2.119 387 A HA 0.009 4.332 4.320 0.005 0.000 0.217 387 A C 0.032 177.473 177.584 -0.237 0.000 1.153 387 A CA 0.443 52.432 52.037 -0.080 0.000 0.692 387 A CB -0.446 18.534 19.000 -0.033 0.000 0.799 387 A HN 0.307 nan 8.150 nan 0.000 0.458 388 Y N -0.969 119.294 120.300 -0.062 0.000 2.409 388 Y HA 0.487 5.040 4.550 0.005 0.000 0.343 388 Y C 0.150 175.998 175.900 -0.086 0.000 0.973 388 Y CA -0.721 57.331 58.100 -0.080 0.000 1.064 388 Y CB 1.442 39.838 38.460 -0.106 0.000 1.207 388 Y HN 0.232 nan 8.280 nan 0.000 0.452 389 Q N 2.473 122.294 119.800 0.036 0.000 2.274 389 Q HA 0.562 4.905 4.340 0.005 0.000 0.260 389 Q C -1.438 174.543 176.000 -0.031 0.000 0.974 389 Q CA -0.886 54.913 55.803 -0.006 0.000 0.876 389 Q CB 1.774 30.497 28.738 -0.025 0.000 1.297 389 Q HN 0.598 nan 8.270 nan 0.000 0.446 390 V N 3.767 123.657 119.914 -0.040 0.000 2.508 390 V HA 0.126 4.249 4.120 0.005 0.000 0.281 390 V C 0.810 176.895 176.094 -0.016 0.000 1.041 390 V CA -0.060 62.208 62.300 -0.052 0.000 1.016 390 V CB 0.579 32.438 31.823 0.059 0.000 0.984 390 V HN 0.957 nan 8.190 nan 0.000 0.478 391 T N 1.363 115.898 114.554 -0.032 0.000 2.824 391 T HA 0.307 4.660 4.350 0.005 0.000 0.277 391 T C 0.948 175.623 174.700 -0.042 0.000 0.975 391 T CA -0.506 61.577 62.100 -0.029 0.000 0.966 391 T CB 1.131 69.979 68.868 -0.034 0.000 1.054 391 T HN 0.545 nan 8.240 nan 0.000 0.533 392 E N 0.804 120.973 120.200 -0.051 0.000 2.118 392 E HA -0.082 4.270 4.350 0.005 0.000 0.195 392 E C 1.394 177.809 176.600 -0.309 0.000 0.992 392 E CA 1.510 57.864 56.400 -0.077 0.000 0.804 392 E CB -0.245 29.448 29.700 -0.011 0.000 0.741 392 E HN 0.858 nan 8.360 nan 0.000 0.458 393 D N -0.240 119.944 120.400 -0.360 0.000 2.434 393 D HA -0.048 4.595 4.640 0.005 0.000 0.232 393 D C -0.162 175.954 176.300 -0.307 0.000 1.166 393 D CA -0.014 53.572 54.000 -0.689 0.000 0.830 393 D CB 0.131 40.756 40.800 -0.290 0.000 0.960 393 D HN -0.151 nan 8.370 nan 0.000 0.497 394 Q N -0.779 118.925 119.800 -0.161 0.000 2.460 394 Q HA -0.215 4.127 4.340 0.005 0.000 0.248 394 Q C -0.373 175.652 176.000 0.043 0.000 0.847 394 Q CA 0.721 56.551 55.803 0.045 0.000 1.214 394 Q CB -2.084 26.730 28.738 0.126 0.000 1.523 394 Q HN 0.587 nan 8.270 nan 0.000 0.602 395 R N -0.245 120.235 120.500 -0.034 0.000 2.528 395 R HA 0.571 4.914 4.340 0.005 0.000 0.271 395 R C 0.162 176.369 176.300 -0.155 0.000 1.056 395 R CA -0.649 55.414 56.100 -0.061 0.000 1.117 395 R CB 0.526 30.824 30.300 -0.003 0.000 1.085 395 R HN -0.058 nan 8.270 nan 0.000 0.530 396 L N 2.100 123.206 121.223 -0.196 0.000 2.272 396 L HA 0.400 4.743 4.340 0.005 0.000 0.289 396 L C -0.683 176.214 176.870 0.046 0.000 1.032 396 L CA -0.371 54.374 54.840 -0.158 0.000 0.810 396 L CB 1.741 43.605 42.059 -0.325 0.000 1.205 396 L HN 0.402 nan 8.230 nan 0.000 0.422 397 V N 1.618 121.597 119.914 0.109 0.000 2.876 397 V HA 0.591 4.714 4.120 0.005 0.000 0.312 397 V C -0.355 175.736 176.094 -0.004 0.000 1.085 397 V CA -1.262 61.106 62.300 0.113 0.000 0.945 397 V CB 1.830 33.673 31.823 0.034 0.000 1.017 397 V HN 0.568 nan 8.190 nan 0.000 0.428 398 L N 5.303 126.398 121.223 -0.213 0.000 2.514 398 L HA 0.374 4.717 4.340 0.005 0.000 0.280 398 L C 0.822 177.502 176.870 -0.317 0.000 1.223 398 L CA 0.433 54.896 54.840 -0.628 0.000 0.864 398 L CB 0.116 41.903 42.059 -0.455 0.000 1.118 398 L HN 1.215 nan 8.230 nan 0.000 0.494 399 C N 2.489 121.596 119.300 -0.322 0.000 2.727 399 C HA 0.166 4.629 4.460 0.005 0.000 0.401 399 C C 1.579 176.496 174.990 -0.122 0.000 1.294 399 C CA -0.363 58.553 59.018 -0.171 0.000 2.134 399 C CB -0.356 27.298 27.740 -0.143 0.000 2.724 399 C HN 1.003 nan 8.230 nan 0.000 0.677 400 E N 0.762 120.916 120.200 -0.077 0.000 2.153 400 E HA -0.210 4.142 4.350 0.005 0.000 0.194 400 E C 2.155 178.724 176.600 -0.051 0.000 0.988 400 E CA 1.813 58.182 56.400 -0.053 0.000 0.811 400 E CB -0.166 29.513 29.700 -0.036 0.000 0.746 400 E HN 0.966 nan 8.360 nan 0.000 0.466 401 E N 0.796 120.963 120.200 -0.056 0.000 2.358 401 E HA -0.084 4.269 4.350 0.005 0.000 0.195 401 E C 1.721 178.291 176.600 -0.051 0.000 1.010 401 E CA 0.312 56.684 56.400 -0.047 0.000 0.856 401 E CB 0.086 29.760 29.700 -0.044 0.000 0.795 401 E HN 0.052 nan 8.360 nan 0.000 0.504 402 R N 0.654 121.112 120.500 -0.072 0.000 2.275 402 R HA 0.072 4.415 4.340 0.005 0.000 0.199 402 R C 0.414 176.683 176.300 -0.052 0.000 0.989 402 R CA 0.443 56.502 56.100 -0.070 0.000 1.016 402 R CB -0.437 29.799 30.300 -0.107 0.000 0.918 402 R HN 0.259 nan 8.270 nan 0.000 0.473 403 N N -0.657 118.015 118.700 -0.048 0.000 2.065 403 N HA -0.224 4.519 4.740 0.005 0.000 0.169 403 N C 0.994 176.488 175.510 -0.027 0.000 0.608 403 N CA 2.123 55.156 53.050 -0.028 0.000 1.363 403 N CB -1.589 36.891 38.487 -0.012 0.000 1.390 403 N HN 0.417 nan 8.380 nan 0.000 0.417 404 G N 0.901 109.698 108.800 -0.005 0.000 3.441 404 G HA2 0.289 4.252 3.960 0.005 0.000 0.263 404 G HA3 0.289 4.252 3.960 0.005 0.000 0.263 404 G C -0.308 174.604 174.900 0.020 0.000 1.014 404 G CA -0.095 45.017 45.100 0.019 0.000 0.833 404 G HN 0.266 nan 8.290 nan 0.000 0.514 405 K N 2.040 122.436 120.400 -0.006 0.000 2.316 405 K HA 0.374 4.697 4.320 0.005 0.000 0.267 405 K C -2.785 173.797 176.600 -0.029 0.000 1.025 405 K CA -1.758 54.526 56.287 -0.005 0.000 0.896 405 K CB 2.171 34.667 32.500 -0.005 0.000 1.124 405 K HN -0.028 nan 8.250 nan 0.000 0.451 406 P HA 0.072 nan 4.420 nan 0.000 0.270 406 P C -2.522 174.778 177.300 -0.000 0.000 1.223 406 P CA -1.204 61.891 63.100 -0.008 0.000 0.785 406 P CB -0.162 31.581 31.700 0.071 0.000 0.923 407 P HA 0.072 nan 4.420 nan 0.000 0.265 407 P C -0.666 176.649 177.300 0.025 0.000 1.193 407 P CA 0.267 63.374 63.100 0.012 0.000 0.765 407 P CB 0.155 31.866 31.700 0.018 0.000 0.823 408 A N 4.667 127.498 122.820 0.019 0.000 2.437 408 A HA 0.345 4.668 4.320 0.005 0.000 0.303 408 A C 0.045 177.649 177.584 0.033 0.000 1.324 408 A CA -0.294 51.757 52.037 0.022 0.000 0.983 408 A CB -0.924 18.086 19.000 0.015 0.000 1.142 408 A HN 0.485 nan 8.150 nan 0.000 0.541 409 I N 2.611 123.206 120.570 0.041 0.000 2.330 409 I HA 0.230 4.403 4.170 0.005 0.000 0.289 409 I C -0.575 175.578 176.117 0.060 0.000 1.001 409 I CA -0.399 60.934 61.300 0.055 0.000 1.193 409 I CB 1.692 39.730 38.000 0.063 0.000 1.345 409 I HN 0.572 nan 8.210 nan 0.000 0.461 410 D N 7.861 128.302 120.400 0.068 0.000 2.440 410 D HA 0.469 5.112 4.640 0.005 0.000 0.239 410 D C -1.258 175.104 176.300 0.103 0.000 1.084 410 D CA -0.338 53.709 54.000 0.079 0.000 0.843 410 D CB 1.206 42.047 40.800 0.068 0.000 1.097 410 D HN 0.135 nan 8.370 nan 0.000 0.531 411 L N 3.325 124.627 121.223 0.133 0.000 2.307 411 L HA 0.297 4.640 4.340 0.005 0.000 0.284 411 L C 0.313 177.353 176.870 0.282 0.000 1.023 411 L CA -0.798 54.163 54.840 0.203 0.000 0.810 411 L CB 1.503 43.694 42.059 0.219 0.000 1.231 411 L HN 0.383 nan 8.230 nan 0.000 0.423 412 D N 2.029 122.655 120.400 0.377 0.000 2.658 412 D HA -0.069 4.574 4.640 0.005 0.000 0.230 412 D C 1.183 177.595 176.300 0.188 0.000 1.118 412 D CA 0.911 55.078 54.000 0.279 0.000 0.848 412 D CB 1.439 42.433 40.800 0.324 0.000 1.160 412 D HN 0.757 nan 8.370 nan 0.000 0.497 413 G N 3.740 112.582 108.800 0.070 0.000 2.484 413 G HA2 -0.180 3.782 3.960 0.005 0.000 0.218 413 G HA3 -0.180 3.782 3.960 0.005 0.000 0.218 413 G C 1.174 176.023 174.900 -0.084 0.000 1.130 413 G CA 0.076 45.188 45.100 0.020 0.000 0.784 413 G HN 0.476 nan 8.290 nan 0.000 0.543 414 E N 0.447 120.524 120.200 -0.205 0.000 2.274 414 E HA -0.041 4.312 4.350 0.005 0.000 0.194 414 E C 1.516 177.732 176.600 -0.639 0.000 0.996 414 E CA 0.807 56.945 56.400 -0.437 0.000 0.840 414 E CB -0.039 29.306 29.700 -0.592 0.000 0.772 414 E HN 0.550 nan 8.360 nan 0.000 0.491 415 H N -2.298 116.576 119.070 -0.327 0.000 3.091 415 H HA 0.135 4.694 4.556 0.005 0.000 0.249 415 H C 0.472 175.439 175.328 -0.602 0.000 0.985 415 H CA 0.337 56.012 56.048 -0.622 0.000 1.177 415 H CB 0.469 29.565 29.762 -1.110 0.000 1.456 415 H HN 0.141 nan 8.280 nan 0.000 0.467 416 Y N 0.301 120.713 120.300 0.187 0.000 2.641 416 Y HA 0.304 4.857 4.550 0.005 0.000 0.248 416 Y C 1.956 177.945 175.900 0.149 0.000 1.170 416 Y CA -0.497 57.729 58.100 0.211 0.000 1.201 416 Y CB 0.644 39.259 38.460 0.258 0.000 1.232 416 Y HN -0.095 nan 8.280 nan 0.000 0.537 417 K N 0.189 120.686 120.400 0.161 0.000 2.031 417 K HA 0.032 4.355 4.320 0.005 0.000 0.205 417 K C 0.578 177.229 176.600 0.085 0.000 1.049 417 K CA 0.780 57.124 56.287 0.096 0.000 0.939 417 K CB 0.170 32.696 32.500 0.043 0.000 0.717 417 K HN 0.087 nan 8.250 nan 0.000 0.438 418 M N 1.512 121.164 119.600 0.088 0.000 2.217 418 M HA -0.002 4.481 4.480 0.005 0.000 0.354 418 M C 1.285 177.672 176.300 0.144 0.000 1.225 418 M CA 0.087 55.438 55.300 0.086 0.000 1.137 418 M CB 0.833 33.472 32.600 0.065 0.000 1.576 418 M HN 0.108 nan 8.290 nan 0.000 0.461 419 I N 2.674 123.317 120.570 0.121 0.000 2.194 419 I HA -0.294 3.879 4.170 0.005 0.000 0.246 419 I C 1.596 177.845 176.117 0.221 0.000 1.093 419 I CA 2.084 63.488 61.300 0.173 0.000 1.355 419 I CB -0.284 37.784 38.000 0.114 0.000 1.046 419 I HN 0.696 nan 8.210 nan 0.000 0.413 420 D N 0.156 120.646 120.400 0.150 0.000 2.182 420 D HA -0.125 4.518 4.640 0.005 0.000 0.201 420 D C 2.182 178.568 176.300 0.143 0.000 0.986 420 D CA 1.457 55.534 54.000 0.128 0.000 0.847 420 D CB -0.508 40.344 40.800 0.087 0.000 0.942 420 D HN 0.527 nan 8.370 nan 0.000 0.467 421 G N -0.921 107.981 108.800 0.170 0.000 2.430 421 G HA2 -0.204 3.758 3.960 0.005 0.000 0.216 421 G HA3 -0.204 3.758 3.960 0.005 0.000 0.216 421 G C 1.455 176.575 174.900 0.366 0.000 1.146 421 G CA 0.143 45.358 45.100 0.193 0.000 0.793 421 G HN 0.313 nan 8.290 nan 0.000 0.537 422 F N 1.930 122.036 119.950 0.261 0.000 2.186 422 F HA 0.020 4.550 4.527 0.005 0.000 0.299 422 F C 2.489 178.390 175.800 0.168 0.000 1.090 422 F CA 1.415 59.574 58.000 0.264 0.000 1.307 422 F CB 0.121 39.228 39.000 0.179 0.000 1.019 422 F HN 0.067 nan 8.300 nan 0.000 0.489 423 E N 0.864 121.153 120.200 0.148 0.000 2.273 423 E HA -0.250 4.103 4.350 0.005 0.000 0.198 423 E C 2.273 178.841 176.600 -0.055 0.000 1.002 423 E CA 1.609 58.018 56.400 0.015 0.000 0.828 423 E CB -0.621 29.141 29.700 0.105 0.000 0.747 423 E HN 0.649 nan 8.360 nan 0.000 0.491 424 K N 1.169 121.568 120.400 -0.002 0.000 2.098 424 K HA 0.083 4.406 4.320 0.005 0.000 0.203 424 K C 2.124 178.692 176.600 -0.053 0.000 1.051 424 K CA 0.728 57.016 56.287 0.001 0.000 0.957 424 K CB -1.026 31.506 32.500 0.053 0.000 0.738 424 K HN 0.120 nan 8.250 nan 0.000 0.447 425 L N 1.027 122.195 121.223 -0.092 0.000 2.021 425 L HA -0.172 4.170 4.340 0.005 0.000 0.215 425 L C 2.117 178.884 176.870 -0.172 0.000 1.074 425 L CA 2.232 56.923 54.840 -0.250 0.000 0.760 425 L CB -0.034 41.725 42.059 -0.500 0.000 0.889 425 L HN 0.372 nan 8.230 nan 0.000 0.433 426 V N -4.443 115.302 119.914 -0.282 0.000 3.342 426 V HA 0.063 4.186 4.120 0.005 0.000 0.322 426 V C 1.925 177.974 176.094 -0.074 0.000 1.370 426 V CA 0.319 62.531 62.300 -0.148 0.000 1.170 426 V CB -0.206 31.455 31.823 -0.270 0.000 1.101 426 V HN 0.382 nan 8.190 nan 0.000 0.442 427 K N 2.069 122.430 120.400 -0.064 0.000 2.097 427 K HA -0.202 4.121 4.320 0.005 0.000 0.214 427 K C 1.860 178.457 176.600 -0.005 0.000 1.052 427 K CA 2.582 58.852 56.287 -0.027 0.000 0.932 427 K CB -0.661 31.826 32.500 -0.021 0.000 0.716 427 K HN 0.622 nan 8.250 nan 0.000 0.455 428 G N -1.219 107.588 108.800 0.012 0.000 2.838 428 G HA2 0.367 4.330 3.960 0.005 0.000 0.210 428 G HA3 0.367 4.330 3.960 0.005 0.000 0.210 428 G C 0.278 175.191 174.900 0.020 0.000 1.153 428 G CA 0.335 45.447 45.100 0.020 0.000 0.778 428 G HN 0.678 nan 8.290 nan 0.000 0.539 429 G N -1.642 107.168 108.800 0.018 0.000 2.341 429 G HA2 0.351 4.313 3.960 0.005 0.000 0.293 429 G HA3 0.351 4.313 3.960 0.005 0.000 0.293 429 G C -1.934 172.950 174.900 -0.027 0.000 1.298 429 G CA -0.306 44.793 45.100 -0.002 0.000 0.868 429 G HN 0.529 nan 8.290 nan 0.000 0.540 430 V N 2.711 122.589 119.914 -0.060 0.000 2.409 430 V HA 0.582 4.705 4.120 0.005 0.000 0.291 430 V C -1.621 174.356 176.094 -0.195 0.000 1.020 430 V CA -1.125 61.109 62.300 -0.110 0.000 0.848 430 V CB 1.498 33.295 31.823 -0.044 0.000 0.990 430 V HN 0.729 nan 8.190 nan 0.000 0.430 431 P HA 0.090 nan 4.420 nan 0.000 0.270 431 P C -0.075 177.082 177.300 -0.239 0.000 1.223 431 P CA -0.031 62.806 63.100 -0.439 0.000 0.785 431 P CB 0.759 31.938 31.700 -0.869 0.000 0.923 432 S N 0.809 116.405 115.700 -0.173 0.000 2.531 432 S HA 0.165 4.638 4.470 0.005 0.000 0.279 432 S C 0.787 175.324 174.600 -0.104 0.000 1.305 432 S CA -0.445 57.690 58.200 -0.107 0.000 1.058 432 S CB -0.706 62.448 63.200 -0.077 0.000 0.899 432 S HN 0.375 nan 8.310 nan 0.000 0.493 433 L N 5.289 126.470 121.223 -0.071 0.000 3.016 433 L HA 0.254 4.597 4.340 0.005 0.000 0.267 433 L C 2.192 179.036 176.870 -0.043 0.000 1.182 433 L CA -0.265 54.544 54.840 -0.052 0.000 0.997 433 L CB -0.054 41.987 42.059 -0.030 0.000 1.354 433 L HN 0.720 nan 8.230 nan 0.000 0.569 434 R N -0.078 120.392 120.500 -0.049 0.000 2.105 434 R HA -0.163 4.180 4.340 0.005 0.000 0.239 434 R C 1.413 177.682 176.300 -0.052 0.000 1.135 434 R CA 1.188 57.253 56.100 -0.059 0.000 0.967 434 R CB -0.294 29.972 30.300 -0.056 0.000 0.861 434 R HN 0.284 nan 8.270 nan 0.000 0.442 435 Q N 0.370 120.145 119.800 -0.042 0.000 2.425 435 Q HA 0.057 4.399 4.340 0.005 0.000 0.204 435 Q C 0.230 176.214 176.000 -0.027 0.000 0.933 435 Q CA 0.187 55.970 55.803 -0.033 0.000 0.939 435 Q CB 0.225 28.946 28.738 -0.028 0.000 1.044 435 Q HN 0.309 nan 8.270 nan 0.000 0.513 436 C N 0.944 120.227 119.300 -0.028 0.000 2.482 436 C HA 0.239 4.702 4.460 0.005 0.000 0.378 436 C C 1.859 176.841 174.990 -0.013 0.000 1.284 436 C CA 0.055 59.063 59.018 -0.017 0.000 1.826 436 C CB 0.083 27.813 27.740 -0.015 0.000 2.473 436 C HN 0.394 nan 8.230 nan 0.000 0.562 437 T N 2.552 117.102 114.554 -0.006 0.000 3.010 437 T HA 0.124 4.477 4.350 0.005 0.000 0.252 437 T C 0.508 175.211 174.700 0.005 0.000 1.047 437 T CA 1.178 63.276 62.100 -0.004 0.000 1.140 437 T CB -0.003 68.863 68.868 -0.003 0.000 0.885 437 T HN 0.895 nan 8.240 nan 0.000 0.464 438 S N 0.350 116.057 115.700 0.012 0.000 2.556 438 S HA 0.720 5.193 4.470 0.005 0.000 0.271 438 S C -1.843 172.776 174.600 0.031 0.000 1.135 438 S CA -0.993 57.220 58.200 0.021 0.000 0.858 438 S CB 2.201 65.413 63.200 0.021 0.000 1.114 438 S HN 0.120 nan 8.310 nan 0.000 0.468 439 L N 1.718 122.966 121.223 0.042 0.000 2.491 439 L HA 0.687 5.030 4.340 0.005 0.000 0.267 439 L C -1.063 175.846 176.870 0.065 0.000 0.971 439 L CA 0.227 55.102 54.840 0.058 0.000 0.857 439 L CB 1.910 44.009 42.059 0.067 0.000 1.226 439 L HN 0.902 nan 8.230 nan 0.000 0.408 440 T N 4.349 118.941 114.554 0.064 0.000 2.779 440 T HA 0.732 5.085 4.350 0.005 0.000 0.280 440 T C -0.811 173.932 174.700 0.072 0.000 0.987 440 T CA -0.370 61.770 62.100 0.068 0.000 0.966 440 T CB 1.526 70.428 68.868 0.058 0.000 0.933 440 T HN 0.338 nan 8.240 nan 0.000 0.442 441 V N 4.281 124.246 119.914 0.085 0.000 2.588 441 V HA 0.664 4.786 4.120 0.005 0.000 0.304 441 V C -0.080 176.108 176.094 0.158 0.000 1.042 441 V CA -0.874 61.476 62.300 0.083 0.000 0.877 441 V CB 1.914 33.742 31.823 0.008 0.000 0.996 441 V HN 0.718 nan 8.190 nan 0.000 0.425 442 R N 2.667 123.253 120.500 0.143 0.000 2.673 442 R HA 0.704 5.047 4.340 0.005 0.000 0.281 442 R C 0.008 176.398 176.300 0.151 0.000 0.991 442 R CA 0.516 56.721 56.100 0.175 0.000 0.896 442 R CB 2.186 32.554 30.300 0.114 0.000 1.201 442 R HN 1.250 nan 8.270 nan 0.000 0.457 443 G N 2.031 110.945 108.800 0.189 0.000 2.728 443 G HA2 -0.192 3.771 3.960 0.005 0.000 0.294 443 G HA3 -0.192 3.771 3.960 0.005 0.000 0.294 443 G C -1.115 173.740 174.900 -0.074 0.000 1.342 443 G CA -0.687 44.454 45.100 0.069 0.000 0.866 443 G HN 0.506 nan 8.290 nan 0.000 0.534 444 L N 0.564 121.624 121.223 -0.272 0.000 2.283 444 L HA 0.564 4.907 4.340 0.005 0.000 0.287 444 L C 0.805 177.624 176.870 -0.085 0.000 1.073 444 L CA -0.511 54.164 54.840 -0.274 0.000 0.822 444 L CB 0.845 42.691 42.059 -0.355 0.000 1.186 444 L HN 0.869 nan 8.230 nan 0.000 0.436 445 V N 4.472 124.390 119.914 0.007 0.000 2.876 445 V HA 0.668 4.791 4.120 0.005 0.000 0.312 445 V C -1.124 174.850 176.094 -0.200 0.000 1.085 445 V CA -0.301 61.918 62.300 -0.135 0.000 0.945 445 V CB 2.340 34.022 31.823 -0.234 0.000 1.017 445 V HN 0.826 nan 8.190 nan 0.000 0.428 446 E N 4.809 124.856 120.200 -0.256 0.000 2.274 446 E HA 0.410 4.763 4.350 0.005 0.000 0.269 446 E C -1.605 174.851 176.600 -0.240 0.000 0.891 446 E CA -0.644 55.614 56.400 -0.237 0.000 0.784 446 E CB 1.732 31.372 29.700 -0.099 0.000 1.225 446 E HN 0.497 nan 8.360 nan 0.000 0.412 447 F N 1.719 121.618 119.950 -0.085 0.000 2.471 447 F HA 0.352 4.882 4.527 0.005 0.000 0.353 447 F C 1.489 177.256 175.800 -0.056 0.000 1.113 447 F CA 0.785 58.743 58.000 -0.069 0.000 1.262 447 F CB 0.879 39.830 39.000 -0.082 0.000 1.146 447 F HN 0.701 nan 8.300 nan 0.000 0.578 448 G N 0.603 109.506 108.800 0.172 0.000 2.666 448 G HA2 0.585 4.548 3.960 0.005 0.000 0.207 448 G HA3 0.585 4.548 3.960 0.005 0.000 0.207 448 G C -0.750 174.192 174.900 0.071 0.000 1.481 448 G CA -0.197 44.955 45.100 0.087 0.000 1.071 448 G HN 0.863 nan 8.290 nan 0.000 0.572 449 A N -1.745 121.096 122.820 0.036 0.000 2.264 449 A HA 0.543 4.866 4.320 0.005 0.000 0.304 449 A C 0.406 177.991 177.584 0.002 0.000 1.100 449 A CA 0.336 52.379 52.037 0.011 0.000 0.839 449 A CB 0.200 19.203 19.000 0.006 0.000 1.121 449 A HN 0.718 nan 8.150 nan 0.000 0.496 450 D N -1.374 119.014 120.400 -0.019 0.000 2.955 450 D HA -0.163 4.480 4.640 0.005 0.000 0.226 450 D C 0.439 176.722 176.300 -0.028 0.000 1.178 450 D CA 1.392 55.378 54.000 -0.024 0.000 0.808 450 D CB -2.203 38.590 40.800 -0.011 0.000 1.099 450 D HN 0.984 nan 8.370 nan 0.000 0.421 451 V N -2.285 117.603 119.914 -0.044 0.000 2.649 451 V HA 0.596 4.718 4.120 0.005 0.000 0.292 451 V C 0.482 176.515 176.094 -0.102 0.000 1.055 451 V CA -0.318 61.955 62.300 -0.045 0.000 1.023 451 V CB 2.111 33.939 31.823 0.008 0.000 0.992 451 V HN 0.119 nan 8.190 nan 0.000 0.480 452 S N 3.317 118.979 115.700 -0.064 0.000 2.473 452 S HA 0.741 5.213 4.470 0.005 0.000 0.307 452 S C -0.821 173.744 174.600 -0.058 0.000 1.094 452 S CA -0.570 57.588 58.200 -0.069 0.000 1.070 452 S CB 1.491 64.667 63.200 -0.040 0.000 1.019 452 S HN 0.963 nan 8.310 nan 0.000 0.480 453 V N 6.263 126.133 119.914 -0.074 0.000 2.378 453 V HA 0.588 4.711 4.120 0.005 0.000 0.288 453 V C -0.336 175.741 176.094 -0.028 0.000 1.016 453 V CA -0.706 61.570 62.300 -0.041 0.000 0.840 453 V CB 1.203 32.994 31.823 -0.053 0.000 0.994 453 V HN 0.859 nan 8.190 nan 0.000 0.431 454 R N 3.176 123.669 120.500 -0.011 0.000 2.561 454 R HA 0.770 5.113 4.340 0.005 0.000 0.297 454 R C 0.671 176.970 176.300 -0.002 0.000 0.969 454 R CA -0.076 56.018 56.100 -0.010 0.000 0.879 454 R CB 2.022 32.315 30.300 -0.010 0.000 1.178 454 R HN 1.000 nan 8.270 nan 0.000 0.445 455 G N 2.794 111.591 108.800 -0.004 0.000 2.531 455 G HA2 -0.351 3.612 3.960 0.005 0.000 0.274 455 G HA3 -0.351 3.612 3.960 0.005 0.000 0.274 455 G C -0.718 174.186 174.900 0.006 0.000 1.159 455 G CA -0.180 44.920 45.100 0.000 0.000 0.969 455 G HN 0.686 nan 8.290 nan 0.000 0.554 456 N N 0.045 118.751 118.700 0.010 0.000 2.501 456 N HA 0.523 5.266 4.740 0.005 0.000 0.245 456 N C -0.714 174.809 175.510 0.022 0.000 0.974 456 N CA -0.465 52.594 53.050 0.016 0.000 0.941 456 N CB 2.223 40.719 38.487 0.014 0.000 1.122 456 N HN 0.469 nan 8.380 nan 0.000 0.507 457 V N 2.537 122.470 119.914 0.030 0.000 2.555 457 V HA 0.484 4.607 4.120 0.005 0.000 0.302 457 V C -0.257 175.865 176.094 0.047 0.000 1.038 457 V CA -0.733 61.591 62.300 0.040 0.000 0.887 457 V CB 2.006 33.858 31.823 0.050 0.000 0.991 457 V HN 0.251 nan 8.190 nan 0.000 0.434 458 V N 6.083 126.023 119.914 0.044 0.000 2.531 458 V HA 0.566 4.689 4.120 0.005 0.000 0.301 458 V C -0.605 175.513 176.094 0.040 0.000 1.034 458 V CA -0.357 61.969 62.300 0.043 0.000 0.865 458 V CB 1.947 33.791 31.823 0.036 0.000 0.995 458 V HN 0.712 nan 8.190 nan 0.000 0.424 459 I N 4.877 125.471 120.570 0.040 0.000 2.447 459 I HA 0.503 4.676 4.170 0.005 0.000 0.287 459 I C -0.382 175.749 176.117 0.024 0.000 1.023 459 I CA -0.525 60.788 61.300 0.022 0.000 1.083 459 I CB 1.898 39.899 38.000 0.001 0.000 1.245 459 I HN 0.426 nan 8.210 nan 0.000 0.434 460 K N 4.278 124.689 120.400 0.019 0.000 2.450 460 K HA 0.370 4.693 4.320 0.005 0.000 0.257 460 K C -0.904 175.703 176.600 0.011 0.000 0.953 460 K CA -0.715 55.587 56.287 0.025 0.000 0.844 460 K CB 1.522 34.039 32.500 0.029 0.000 1.103 460 K HN 0.383 nan 8.250 nan 0.000 0.429 461 N N 4.038 122.745 118.700 0.011 0.000 2.424 461 N HA 0.287 5.030 4.740 0.005 0.000 0.271 461 N C -0.132 175.385 175.510 0.011 0.000 0.985 461 N CA -0.451 52.597 53.050 -0.003 0.000 0.921 461 N CB 0.863 39.335 38.487 -0.025 0.000 1.149 461 N HN 0.538 nan 8.380 nan 0.000 0.492 462 L N 0.947 122.175 121.223 0.008 0.000 2.749 462 L HA 0.345 4.688 4.340 0.005 0.000 0.242 462 L C 1.304 178.178 176.870 0.008 0.000 1.103 462 L CA -0.258 54.591 54.840 0.015 0.000 0.906 462 L CB -0.607 41.462 42.059 0.017 0.000 1.228 462 L HN 0.476 nan 8.230 nan 0.000 0.517 463 K N 0.882 121.281 120.400 -0.002 0.000 2.286 463 K HA 0.376 4.699 4.320 0.005 0.000 0.256 463 K C 1.171 177.764 176.600 -0.013 0.000 0.999 463 K CA 0.700 56.983 56.287 -0.007 0.000 0.908 463 K CB -0.305 32.189 32.500 -0.011 0.000 0.981 463 K HN 0.253 nan 8.250 nan 0.000 0.500 464 E N 0.135 120.327 120.200 -0.012 0.000 2.216 464 E HA 0.157 4.510 4.350 0.005 0.000 0.192 464 E C 1.256 177.836 176.600 -0.034 0.000 0.988 464 E CA 1.074 57.464 56.400 -0.017 0.000 0.834 464 E CB -0.915 28.781 29.700 -0.007 0.000 0.772 464 E HN 1.122 nan 8.360 nan 0.000 0.479 465 E N 1.984 122.166 120.200 -0.031 0.000 2.366 465 E HA 0.384 4.737 4.350 0.005 0.000 0.266 465 E C -2.454 174.115 176.600 -0.053 0.000 1.015 465 E CA -1.790 54.588 56.400 -0.036 0.000 0.906 465 E CB -0.477 29.207 29.700 -0.027 0.000 0.979 465 E HN 0.244 nan 8.360 nan 0.000 0.443 466 P HA 0.010 nan 4.420 nan 0.000 0.258 466 P C -0.404 176.857 177.300 -0.066 0.000 1.187 466 P CA -0.256 62.800 63.100 -0.074 0.000 0.767 466 P CB 0.364 32.026 31.700 -0.064 0.000 0.770 467 L N 6.279 127.456 121.223 -0.078 0.000 2.407 467 L HA 0.189 4.532 4.340 0.005 0.000 0.282 467 L C -0.158 176.651 176.870 -0.101 0.000 1.110 467 L CA 0.109 54.901 54.840 -0.079 0.000 0.863 467 L CB -0.578 41.431 42.059 -0.083 0.000 1.207 467 L HN 0.264 nan 8.230 nan 0.000 0.454 468 I N 6.338 126.864 120.570 -0.073 0.000 2.436 468 I HA 0.095 4.268 4.170 0.005 0.000 0.289 468 I C 0.163 176.241 176.117 -0.065 0.000 1.083 468 I CA -0.090 61.169 61.300 -0.068 0.000 1.372 468 I CB 0.272 38.250 38.000 -0.037 0.000 1.408 468 I HN 0.388 nan 8.210 nan 0.000 0.516 469 I N 6.300 126.817 120.570 -0.088 0.000 2.379 469 I HA 0.103 4.276 4.170 0.005 0.000 0.290 469 I C 1.218 177.354 176.117 0.033 0.000 1.063 469 I CA 0.181 61.463 61.300 -0.030 0.000 1.351 469 I CB 0.392 38.379 38.000 -0.022 0.000 1.410 469 I HN 0.624 nan 8.210 nan 0.000 0.505 470 G N 5.195 114.011 108.800 0.026 0.000 2.321 470 G HA2 0.071 4.034 3.960 0.005 0.000 0.237 470 G HA3 0.071 4.034 3.960 0.005 0.000 0.237 470 G C 0.299 175.226 174.900 0.045 0.000 1.282 470 G CA -0.264 44.853 45.100 0.028 0.000 0.886 470 G HN 0.659 nan 8.290 nan 0.000 0.528 471 S N 0.583 116.305 115.700 0.037 0.000 2.562 471 S HA 0.438 4.911 4.470 0.005 0.000 0.281 471 S C 1.532 176.147 174.600 0.025 0.000 1.333 471 S CA 0.872 59.094 58.200 0.036 0.000 1.052 471 S CB 1.066 64.281 63.200 0.025 0.000 0.884 471 S HN 1.908 nan 8.310 nan 0.000 0.506 472 G N 2.276 111.089 108.800 0.021 0.000 2.217 472 G HA2 -0.273 3.690 3.960 0.005 0.000 0.246 472 G HA3 -0.273 3.690 3.960 0.005 0.000 0.246 472 G C 0.188 175.098 174.900 0.017 0.000 0.990 472 G CA 0.158 45.266 45.100 0.013 0.000 0.627 472 G HN 0.689 nan 8.290 nan 0.000 0.522 473 R N 1.087 121.607 120.500 0.033 0.000 2.446 473 R HA 0.414 4.757 4.340 0.005 0.000 0.325 473 R C 0.231 176.550 176.300 0.032 0.000 0.997 473 R CA 0.219 56.343 56.100 0.040 0.000 1.010 473 R CB 0.152 30.491 30.300 0.065 0.000 0.946 473 R HN 0.220 nan 8.270 nan 0.000 0.422 474 V N 7.906 127.832 119.914 0.020 0.000 2.389 474 V HA 0.194 4.317 4.120 0.005 0.000 0.264 474 V C 0.113 176.220 176.094 0.021 0.000 1.049 474 V CA -0.440 61.867 62.300 0.012 0.000 0.932 474 V CB 0.634 32.459 31.823 0.003 0.000 1.011 474 V HN 0.599 nan 8.190 nan 0.000 0.475 475 L N 5.072 126.311 121.223 0.027 0.000 2.264 475 L HA 0.557 4.899 4.340 0.005 0.000 0.289 475 L C -0.155 176.728 176.870 0.020 0.000 1.044 475 L CA 0.054 54.915 54.840 0.035 0.000 0.807 475 L CB 1.059 43.156 42.059 0.064 0.000 1.192 475 L HN 0.501 nan 8.230 nan 0.000 0.425 476 D N 4.046 124.456 120.400 0.017 0.000 2.358 476 D HA 0.163 4.806 4.640 0.005 0.000 0.253 476 D C -0.501 175.806 176.300 0.012 0.000 1.288 476 D CA -0.365 53.642 54.000 0.010 0.000 0.950 476 D CB 0.453 41.256 40.800 0.006 0.000 1.197 476 D HN 0.374 nan 8.370 nan 0.000 0.550 477 N N 2.661 121.369 118.700 0.013 0.000 2.688 477 N HA -0.243 4.499 4.740 0.005 0.000 0.258 477 N C -0.784 174.736 175.510 0.016 0.000 1.016 477 N CA 1.141 54.199 53.050 0.014 0.000 0.747 477 N CB -0.592 37.900 38.487 0.009 0.000 0.895 477 N HN 0.782 nan 8.380 nan 0.000 0.543 478 E N -2.353 117.860 120.200 0.021 0.000 2.340 478 E HA 0.585 4.938 4.350 0.005 0.000 0.273 478 E C -1.035 175.580 176.600 0.025 0.000 0.891 478 E CA -0.976 55.437 56.400 0.021 0.000 0.757 478 E CB 1.713 31.425 29.700 0.021 0.000 1.231 478 E HN -0.083 nan 8.360 nan 0.000 0.439 479 V N 2.548 122.475 119.914 0.021 0.000 2.370 479 V HA 0.322 4.445 4.120 0.005 0.000 0.279 479 V C -0.461 175.644 176.094 0.019 0.000 1.029 479 V CA -0.774 61.539 62.300 0.022 0.000 0.870 479 V CB 1.342 33.177 31.823 0.019 0.000 0.984 479 V HN 0.582 nan 8.190 nan 0.000 0.451 480 V N 6.130 126.056 119.914 0.020 0.000 2.357 480 V HA 0.502 4.625 4.120 0.005 0.000 0.284 480 V C -0.213 175.886 176.094 0.010 0.000 1.018 480 V CA -0.433 61.874 62.300 0.013 0.000 0.841 480 V CB 1.744 33.574 31.823 0.010 0.000 0.991 480 V HN 0.638 nan 8.190 nan 0.000 0.437 481 V N 5.761 125.680 119.914 0.008 0.000 2.604 481 V HA 0.702 4.825 4.120 0.005 0.000 0.305 481 V C -0.136 175.959 176.094 0.002 0.000 1.043 481 V CA -0.508 61.797 62.300 0.007 0.000 0.888 481 V CB 1.954 33.783 31.823 0.011 0.000 0.995 481 V HN 0.569 nan 8.190 nan 0.000 0.429 482 V N 0.000 119.914 119.914 -0.000 0.000 2.409 482 V HA 0.000 4.123 4.120 0.005 0.000 0.244 482 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 482 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 482 V HN 0.000 nan 8.190 nan 0.000 0.556