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 2q43_1_A DATA FIRST_RESID 16 DATA SEQUENCE KLLEFAKSPE VFDWMVKIRR KIHENPELGY EELETSKLIR SELELIGIKY DATA SEQUENCE RYPVAITGVI GYIGTGEPPF VALRADMDAL PIQEGVEWEH KSKIAGKMHA DATA SEQUENCE CGHDGHVTML LGAAKILHEH RHHLQGTVVL IFQPAEEGLS GAKKMREEGA DATA SEQUENCE LKNVEAIFGI HLSARIPFGK AASRAGSFLA GAGVFEAVIT GKXXXXXXXX DATA SEQUENCE XTIDPVVAAS SIVLSLQQLV SRETDPLDSK VVTVSKVNXX XXXXXXPDSI DATA SEQUENCE TIGGTLRAFT GFTQLQQRVK EVITKQAAVH RCNASVNLTP NGREPMPPTV DATA SEQUENCE NNKDLYKQFK KVVRDLLGQE AFVEAAPVMG SEDFSYFAET IPGHFSLLGM DATA SEQUENCE QDETNGYASS HSPLYRINED VLPYGAAIHA SMAVQYLKEK AS 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.720 176.600 0.200 0.000 0.988 16 K CA 0.000 56.325 56.287 0.062 0.000 0.838 16 K CB 0.000 32.541 32.500 0.068 0.000 1.064 17 L N -0.801 120.527 121.223 0.176 0.000 2.675 17 L HA 0.141 4.478 4.340 -0.005 0.000 0.238 17 L C 1.642 178.727 176.870 0.359 0.000 1.155 17 L CA 0.377 55.416 54.840 0.331 0.000 0.881 17 L CB -0.490 41.556 42.059 -0.022 0.000 1.008 17 L HN -0.039 nan 8.230 nan 0.000 0.443 18 L N 0.520 121.835 121.223 0.153 0.000 2.201 18 L HA -0.079 4.258 4.340 -0.005 0.000 0.212 18 L C 2.549 179.448 176.870 0.047 0.000 1.105 18 L CA 1.536 56.395 54.840 0.032 0.000 0.775 18 L CB -0.521 41.464 42.059 -0.123 0.000 0.913 18 L HN 0.267 nan 8.230 nan 0.000 0.440 19 E N -0.395 119.834 120.200 0.050 0.000 2.072 19 E HA -0.196 4.152 4.350 -0.005 0.000 0.191 19 E C 2.135 178.662 176.600 -0.121 0.000 0.985 19 E CA 1.483 57.815 56.400 -0.114 0.000 0.801 19 E CB -0.546 28.990 29.700 -0.274 0.000 0.750 19 E HN 0.520 nan 8.360 nan 0.000 0.452 20 F N 1.416 121.381 119.950 0.025 0.000 2.084 20 F HA -0.035 4.489 4.527 -0.004 0.000 0.296 20 F C 2.582 178.421 175.800 0.064 0.000 1.111 20 F CA 0.901 58.931 58.000 0.049 0.000 1.224 20 F CB -1.162 37.882 39.000 0.073 0.000 0.991 20 F HN -0.013 nan 8.300 nan 0.000 0.471 21 A N 0.171 123.167 122.820 0.294 0.000 1.986 21 A HA -0.223 4.094 4.320 -0.005 0.000 0.220 21 A C 2.106 179.805 177.584 0.193 0.000 1.171 21 A CA 1.783 53.953 52.037 0.222 0.000 0.640 21 A CB -0.729 18.375 19.000 0.174 0.000 0.811 21 A HN 0.407 nan 8.150 nan 0.000 0.451 22 K N 0.479 120.937 120.400 0.097 0.000 2.418 22 K HA 0.108 4.426 4.320 -0.005 0.000 0.195 22 K C 0.252 176.888 176.600 0.059 0.000 1.035 22 K CA 0.078 56.370 56.287 0.007 0.000 1.003 22 K CB 0.050 32.499 32.500 -0.084 0.000 0.793 22 K HN 0.350 nan 8.250 nan 0.000 0.494 23 S N 2.423 118.183 115.700 0.100 0.000 2.558 23 S HA -0.019 4.448 4.470 -0.005 0.000 0.291 23 S C -1.723 172.988 174.600 0.185 0.000 1.306 23 S CA -0.930 57.329 58.200 0.099 0.000 1.056 23 S CB 0.668 63.917 63.200 0.083 0.000 0.836 23 S HN 0.014 nan 8.310 nan 0.000 0.504 24 P HA -0.179 nan 4.420 nan 0.000 0.214 24 P C 1.528 178.940 177.300 0.186 0.000 1.163 24 P CA 1.052 64.268 63.100 0.194 0.000 0.889 24 P CB 0.155 31.927 31.700 0.121 0.000 0.790 25 E N -0.393 119.885 120.200 0.129 0.000 2.021 25 E HA -0.185 4.162 4.350 -0.005 0.000 0.200 25 E C 1.837 178.533 176.600 0.160 0.000 1.015 25 E CA 1.788 58.251 56.400 0.104 0.000 0.824 25 E CB -1.142 28.586 29.700 0.045 0.000 0.762 25 E HN -0.106 nan 8.360 nan 0.000 0.454 26 V N 0.395 120.415 119.914 0.177 0.000 2.307 26 V HA -0.188 3.929 4.120 -0.005 0.000 0.245 26 V C 2.205 178.539 176.094 0.401 0.000 1.045 26 V CA 1.943 64.401 62.300 0.263 0.000 1.024 26 V CB -0.761 31.198 31.823 0.227 0.000 0.651 26 V HN 0.353 nan 8.190 nan 0.000 0.449 27 F N 1.825 121.891 119.950 0.193 0.000 2.134 27 F HA -0.179 4.346 4.527 -0.005 0.000 0.299 27 F C 2.167 178.064 175.800 0.161 0.000 1.097 27 F CA 1.929 60.032 58.000 0.172 0.000 1.264 27 F CB -0.546 38.533 39.000 0.132 0.000 1.001 27 F HN 0.232 nan 8.300 nan 0.000 0.479 28 D N -0.646 119.782 120.400 0.046 0.000 2.117 28 D HA -0.245 4.393 4.640 -0.005 0.000 0.197 28 D C 1.908 178.203 176.300 -0.008 0.000 0.987 28 D CA 1.482 55.432 54.000 -0.083 0.000 0.829 28 D CB -1.017 39.812 40.800 0.049 0.000 0.961 28 D HN 0.548 nan 8.370 nan 0.000 0.460 29 W N 1.441 122.702 121.300 -0.066 0.000 2.354 29 W HA -0.147 4.510 4.660 -0.005 0.000 0.315 29 W C 2.342 178.821 176.519 -0.067 0.000 1.206 29 W CA 1.457 58.773 57.345 -0.048 0.000 1.290 29 W CB -0.377 29.079 29.460 -0.005 0.000 1.152 29 W HN -0.167 nan 8.180 nan 0.000 0.489 30 M N -0.193 119.426 119.600 0.032 0.000 2.065 30 M HA -0.259 4.219 4.480 -0.005 0.000 0.259 30 M C 1.882 178.022 176.300 -0.266 0.000 1.069 30 M CA 2.124 57.313 55.300 -0.184 0.000 1.110 30 M CB -1.273 31.373 32.600 0.077 0.000 1.328 30 M HN -0.119 nan 8.290 nan 0.000 0.405 31 V N 0.645 120.363 119.914 -0.327 0.000 2.469 31 V HA -0.292 3.825 4.120 -0.005 0.000 0.251 31 V C 2.332 178.248 176.094 -0.296 0.000 1.064 31 V CA 1.935 64.018 62.300 -0.362 0.000 1.066 31 V CB -0.850 30.622 31.823 -0.584 0.000 0.667 31 V HN 0.476 nan 8.190 nan 0.000 0.461 32 K N 0.318 120.552 120.400 -0.276 0.000 1.985 32 K HA -0.165 4.152 4.320 -0.005 0.000 0.210 32 K C 2.097 178.536 176.600 -0.268 0.000 1.047 32 K CA 1.938 58.080 56.287 -0.242 0.000 0.932 32 K CB -0.300 32.098 32.500 -0.170 0.000 0.716 32 K HN 0.386 nan 8.250 nan 0.000 0.439 33 I N 1.212 121.563 120.570 -0.364 0.000 2.208 33 I HA -0.292 3.876 4.170 -0.005 0.000 0.245 33 I C 2.798 178.773 176.117 -0.236 0.000 1.097 33 I CA 1.005 62.096 61.300 -0.348 0.000 1.363 33 I CB -0.356 37.319 38.000 -0.542 0.000 1.051 33 I HN 0.280 nan 8.210 nan 0.000 0.413 34 R N 1.643 122.012 120.500 -0.219 0.000 2.103 34 R HA -0.202 4.135 4.340 -0.005 0.000 0.242 34 R C 2.308 178.561 176.300 -0.079 0.000 1.142 34 R CA 1.828 57.849 56.100 -0.131 0.000 0.960 34 R CB -0.325 29.915 30.300 -0.101 0.000 0.858 34 R HN 0.361 nan 8.270 nan 0.000 0.439 35 R N 0.174 120.590 120.500 -0.140 0.000 2.092 35 R HA -0.120 4.218 4.340 -0.005 0.000 0.231 35 R C 2.375 178.641 176.300 -0.057 0.000 1.119 35 R CA 1.521 57.534 56.100 -0.144 0.000 0.970 35 R CB -0.262 29.766 30.300 -0.452 0.000 0.864 35 R HN 0.047 nan 8.270 nan 0.000 0.440 36 K N 1.573 121.921 120.400 -0.087 0.000 2.026 36 K HA -0.088 4.229 4.320 -0.005 0.000 0.208 36 K C 1.761 178.354 176.600 -0.011 0.000 1.048 36 K CA 1.459 57.715 56.287 -0.052 0.000 0.929 36 K CB -0.271 32.180 32.500 -0.082 0.000 0.713 36 K HN 0.100 nan 8.250 nan 0.000 0.439 37 I N -0.297 120.260 120.570 -0.022 0.000 2.252 37 I HA -0.246 3.922 4.170 -0.005 0.000 0.245 37 I C 2.230 178.413 176.117 0.111 0.000 1.102 37 I CA 1.531 62.834 61.300 0.006 0.000 1.385 37 I CB -0.395 37.550 38.000 -0.092 0.000 1.064 37 I HN 0.330 nan 8.210 nan 0.000 0.414 38 H N 1.220 120.302 119.070 0.020 0.000 2.387 38 H HA -0.160 4.393 4.556 -0.005 0.000 0.299 38 H C 2.015 177.421 175.328 0.130 0.000 1.090 38 H CA 1.769 57.904 56.048 0.145 0.000 1.332 38 H CB 0.129 29.991 29.762 0.165 0.000 1.386 38 H HN 0.339 nan 8.280 nan 0.000 0.516 39 E N -0.827 119.437 120.200 0.108 0.000 2.274 39 E HA -0.090 4.258 4.350 -0.005 0.000 0.194 39 E C 0.268 176.866 176.600 -0.004 0.000 0.996 39 E CA 0.612 57.019 56.400 0.012 0.000 0.840 39 E CB 0.221 29.914 29.700 -0.011 0.000 0.772 39 E HN 0.259 nan 8.360 nan 0.000 0.491 40 N N 0.822 119.539 118.700 0.027 0.000 2.844 40 N HA 0.108 4.845 4.740 -0.005 0.000 0.268 40 N C -2.788 172.749 175.510 0.044 0.000 1.574 40 N CA -2.222 50.838 53.050 0.016 0.000 0.838 40 N CB 0.746 39.239 38.487 0.009 0.000 1.177 40 N HN -0.146 nan 8.380 nan 0.000 0.495 41 P HA 0.117 nan 4.420 nan 0.000 0.271 41 P C -0.833 176.396 177.300 -0.119 0.000 1.220 41 P CA 0.293 63.306 63.100 -0.144 0.000 0.768 41 P CB 1.126 32.607 31.700 -0.364 0.000 0.848 42 E N 2.381 122.534 120.200 -0.077 0.000 2.222 42 E HA 0.410 4.757 4.350 -0.005 0.000 0.267 42 E C -0.050 176.519 176.600 -0.051 0.000 0.884 42 E CA -0.974 55.406 56.400 -0.032 0.000 0.764 42 E CB 1.617 31.335 29.700 0.031 0.000 1.169 42 E HN 0.384 nan 8.360 nan 0.000 0.413 43 L N 0.865 122.066 121.223 -0.037 0.000 2.468 43 L HA 0.343 4.680 4.340 -0.005 0.000 0.254 43 L C 1.115 177.981 176.870 -0.008 0.000 1.171 43 L CA -0.729 54.092 54.840 -0.031 0.000 0.809 43 L CB 0.149 42.197 42.059 -0.019 0.000 1.155 43 L HN 0.647 nan 8.230 nan 0.000 0.473 44 G N -0.860 107.920 108.800 -0.033 0.000 2.225 44 G HA2 0.032 3.989 3.960 -0.005 0.000 0.245 44 G HA3 0.032 3.989 3.960 -0.005 0.000 0.245 44 G C -0.248 174.629 174.900 -0.039 0.000 1.249 44 G CA 0.132 45.151 45.100 -0.135 0.000 0.919 44 G HN 0.725 nan 8.290 nan 0.000 0.486 45 Y N -0.790 119.545 120.300 0.058 0.000 4.929 45 Y HA -0.222 4.326 4.550 -0.005 0.000 0.253 45 Y C 1.454 177.382 175.900 0.047 0.000 0.946 45 Y CA 1.408 59.538 58.100 0.050 0.000 1.905 45 Y CB -1.609 36.871 38.460 0.033 0.000 1.400 45 Y HN 0.719 nan 8.280 nan 0.000 0.531 46 E N -0.044 120.246 120.200 0.150 0.000 2.869 46 E HA 0.206 4.554 4.350 -0.005 0.000 0.207 46 E C -0.001 176.644 176.600 0.076 0.000 0.986 46 E CA -0.063 56.399 56.400 0.104 0.000 1.131 46 E CB 0.191 29.936 29.700 0.075 0.000 1.098 46 E HN 0.380 nan 8.360 nan 0.000 0.459 47 E N 0.933 121.184 120.200 0.086 0.000 2.320 47 E HA 0.088 4.435 4.350 -0.005 0.000 0.234 47 E C 1.057 177.696 176.600 0.064 0.000 1.290 47 E CA -0.066 56.377 56.400 0.073 0.000 1.545 47 E CB 0.017 29.767 29.700 0.083 0.000 1.379 47 E HN 0.260 nan 8.360 nan 0.000 0.437 48 L N 0.577 121.836 121.223 0.061 0.000 1.978 48 L HA -0.265 4.072 4.340 -0.005 0.000 0.218 48 L C 2.025 178.897 176.870 0.004 0.000 1.075 48 L CA 1.312 56.181 54.840 0.047 0.000 0.767 48 L CB -0.371 41.715 42.059 0.045 0.000 0.890 48 L HN 0.319 nan 8.230 nan 0.000 0.434 49 E N -0.253 119.948 120.200 0.002 0.000 2.110 49 E HA -0.154 4.194 4.350 -0.005 0.000 0.193 49 E C 2.164 178.742 176.600 -0.037 0.000 0.988 49 E CA 1.723 58.111 56.400 -0.020 0.000 0.804 49 E CB -0.489 29.205 29.700 -0.009 0.000 0.745 49 E HN 0.509 nan 8.360 nan 0.000 0.458 50 T N 0.702 115.250 114.554 -0.011 0.000 2.777 50 T HA -0.124 4.224 4.350 -0.005 0.000 0.266 50 T C 2.038 176.692 174.700 -0.077 0.000 1.040 50 T CA 1.531 63.619 62.100 -0.020 0.000 1.141 50 T CB -0.215 68.680 68.868 0.045 0.000 0.868 50 T HN 0.117 nan 8.240 nan 0.000 0.444 51 S N 0.756 116.416 115.700 -0.068 0.000 2.368 51 S HA -0.102 4.366 4.470 -0.005 0.000 0.224 51 S C 2.025 176.468 174.600 -0.260 0.000 1.029 51 S CA 1.206 59.321 58.200 -0.142 0.000 0.988 51 S CB -0.185 62.990 63.200 -0.040 0.000 0.838 51 S HN 0.441 nan 8.310 nan 0.000 0.462 52 K N 0.408 120.690 120.400 -0.198 0.000 2.097 52 K HA -0.071 4.246 4.320 -0.005 0.000 0.206 52 K C 2.039 178.512 176.600 -0.211 0.000 1.049 52 K CA 1.372 57.530 56.287 -0.215 0.000 0.933 52 K CB -0.363 32.060 32.500 -0.128 0.000 0.717 52 K HN 0.300 nan 8.250 nan 0.000 0.442 53 L N 1.464 122.581 121.223 -0.177 0.000 2.017 53 L HA -0.115 4.222 4.340 -0.005 0.000 0.208 53 L C 1.860 178.590 176.870 -0.233 0.000 1.073 53 L CA 1.524 56.263 54.840 -0.168 0.000 0.745 53 L CB -0.288 41.686 42.059 -0.141 0.000 0.894 53 L HN 0.131 nan 8.230 nan 0.000 0.432 54 I N -0.604 119.770 120.570 -0.325 0.000 2.163 54 I HA -0.331 3.836 4.170 -0.005 0.000 0.243 54 I C 2.623 178.405 176.117 -0.558 0.000 1.085 54 I CA 1.435 62.429 61.300 -0.510 0.000 1.347 54 I CB -0.256 37.254 38.000 -0.816 0.000 1.044 54 I HN 0.218 nan 8.210 nan 0.000 0.408 55 R N 0.060 120.203 120.500 -0.596 0.000 2.120 55 R HA -0.102 4.235 4.340 -0.005 0.000 0.234 55 R C 2.423 178.525 176.300 -0.330 0.000 1.123 55 R CA 1.507 57.185 56.100 -0.704 0.000 0.975 55 R CB -0.281 29.572 30.300 -0.746 0.000 0.866 55 R HN 0.249 nan 8.270 nan 0.000 0.446 56 S N 0.453 116.027 115.700 -0.211 0.000 2.387 56 S HA -0.062 4.405 4.470 -0.005 0.000 0.226 56 S C 1.496 176.080 174.600 -0.027 0.000 1.026 56 S CA 0.863 59.014 58.200 -0.082 0.000 0.972 56 S CB 0.013 63.174 63.200 -0.065 0.000 0.814 56 S HN 0.277 nan 8.310 nan 0.000 0.477 57 E N 1.386 121.565 120.200 -0.034 0.000 2.152 57 E HA 0.025 4.372 4.350 -0.005 0.000 0.192 57 E C 2.028 178.673 176.600 0.075 0.000 0.983 57 E CA 0.508 56.975 56.400 0.112 0.000 0.818 57 E CB -0.315 29.489 29.700 0.173 0.000 0.758 57 E HN 0.466 nan 8.360 nan 0.000 0.467 58 L N 0.995 122.200 121.223 -0.029 0.000 2.056 58 L HA -0.129 4.208 4.340 -0.005 0.000 0.207 58 L C 2.445 179.350 176.870 0.057 0.000 1.078 58 L CA 0.938 55.786 54.840 0.013 0.000 0.749 58 L CB -0.350 41.689 42.059 -0.034 0.000 0.901 58 L HN 0.038 nan 8.230 nan 0.000 0.433 59 E N 0.416 120.664 120.200 0.079 0.000 2.058 59 E HA -0.211 4.136 4.350 -0.005 0.000 0.194 59 E C 2.353 178.958 176.600 0.008 0.000 0.997 59 E CA 1.242 57.694 56.400 0.085 0.000 0.801 59 E CB -0.199 29.555 29.700 0.090 0.000 0.746 59 E HN 0.486 nan 8.360 nan 0.000 0.450 60 L N 0.473 121.694 121.223 -0.004 0.000 2.017 60 L HA -0.179 4.159 4.340 -0.005 0.000 0.208 60 L C 2.599 179.389 176.870 -0.133 0.000 1.073 60 L CA 0.922 55.738 54.840 -0.040 0.000 0.745 60 L CB -0.406 41.654 42.059 0.003 0.000 0.894 60 L HN 0.098 nan 8.230 nan 0.000 0.432 61 I N -0.356 120.110 120.570 -0.173 0.000 2.226 61 I HA -0.163 4.004 4.170 -0.005 0.000 0.245 61 I C 1.176 176.871 176.117 -0.704 0.000 1.100 61 I CA 1.241 62.312 61.300 -0.381 0.000 1.374 61 I CB -0.424 37.401 38.000 -0.291 0.000 1.057 61 I HN 0.481 nan 8.210 nan 0.000 0.413 62 G N 1.624 110.186 108.800 -0.397 0.000 2.629 62 G HA2 -0.094 3.864 3.960 -0.005 0.000 0.154 62 G HA3 -0.094 3.864 3.960 -0.005 0.000 0.154 62 G C -0.401 174.484 174.900 -0.025 0.000 1.077 62 G CA -0.729 44.219 45.100 -0.253 0.000 0.831 62 G HN 0.208 nan 8.290 nan 0.000 0.495 63 I N 0.380 120.980 120.570 0.050 0.000 2.478 63 I HA 0.352 4.519 4.170 -0.005 0.000 0.287 63 I C 0.390 176.639 176.117 0.220 0.000 1.042 63 I CA -0.927 60.474 61.300 0.168 0.000 1.067 63 I CB 1.914 40.013 38.000 0.164 0.000 1.233 63 I HN -0.017 nan 8.210 nan 0.000 0.431 64 K N 5.695 126.221 120.400 0.210 0.000 2.295 64 K HA 0.422 4.739 4.320 -0.005 0.000 0.270 64 K C -1.229 175.556 176.600 0.307 0.000 1.011 64 K CA -0.157 56.222 56.287 0.153 0.000 0.953 64 K CB 0.857 33.442 32.500 0.142 0.000 0.956 64 K HN 0.507 nan 8.250 nan 0.000 0.477 65 Y N -1.483 118.952 120.300 0.225 0.000 2.625 65 Y HA 0.457 5.004 4.550 -0.005 0.000 0.338 65 Y C -1.069 174.981 175.900 0.249 0.000 1.123 65 Y CA -1.523 56.703 58.100 0.210 0.000 1.046 65 Y CB 1.034 39.536 38.460 0.070 0.000 1.299 65 Y HN 0.426 nan 8.280 nan 0.000 0.464 66 R N 2.205 122.986 120.500 0.468 0.000 2.346 66 R HA 0.599 4.936 4.340 -0.005 0.000 0.311 66 R C -2.234 174.341 176.300 0.459 0.000 0.983 66 R CA -0.631 55.685 56.100 0.361 0.000 0.880 66 R CB 1.217 31.700 30.300 0.306 0.000 1.100 66 R HN 0.944 nan 8.270 nan 0.000 0.453 67 Y N 4.835 125.284 120.300 0.248 0.000 2.521 67 Y HA 0.441 4.988 4.550 -0.005 0.000 0.332 67 Y C -2.640 173.342 175.900 0.136 0.000 1.121 67 Y CA -1.609 56.616 58.100 0.208 0.000 1.037 67 Y CB 1.784 40.417 38.460 0.289 0.000 1.330 67 Y HN 0.640 nan 8.280 nan 0.000 0.452 68 P HA 0.627 nan 4.420 nan 0.000 0.285 68 P C -1.725 175.464 177.300 -0.185 0.000 1.269 68 P CA -0.531 62.091 63.100 -0.797 0.000 0.844 68 P CB 2.505 33.631 31.700 -0.956 0.000 1.094 69 V N 0.614 120.518 119.914 -0.016 0.000 2.482 69 V HA 0.492 4.609 4.120 -0.005 0.000 0.295 69 V C 0.353 176.506 176.094 0.098 0.000 1.026 69 V CA -0.213 62.120 62.300 0.055 0.000 0.856 69 V CB 0.709 32.596 31.823 0.107 0.000 1.001 69 V HN 0.961 nan 8.190 nan 0.000 0.424 70 A N 5.136 128.008 122.820 0.086 0.000 2.800 70 A HA -0.200 4.118 4.320 -0.005 0.000 0.292 70 A C 1.185 178.889 177.584 0.200 0.000 1.474 70 A CA 1.302 53.433 52.037 0.157 0.000 0.744 70 A CB -1.967 17.179 19.000 0.244 0.000 1.044 70 A HN 1.655 nan 8.150 nan 0.000 0.489 71 I N -4.558 116.061 120.570 0.082 0.000 4.519 71 I HA -0.459 3.708 4.170 -0.005 0.000 0.056 71 I C 1.706 177.901 176.117 0.130 0.000 0.610 71 I CA 2.712 64.058 61.300 0.077 0.000 0.951 71 I CB -1.714 36.358 38.000 0.120 0.000 0.858 71 I HN 1.180 nan 8.210 nan 0.000 0.164 72 T N -0.854 113.830 114.554 0.218 0.000 3.010 72 T HA 0.422 4.770 4.350 -0.005 0.000 0.257 72 T C 0.868 175.731 174.700 0.272 0.000 1.020 72 T CA 0.459 62.714 62.100 0.260 0.000 0.938 72 T CB 0.168 69.156 68.868 0.199 0.000 1.049 72 T HN 0.648 nan 8.240 nan 0.000 0.522 73 G N 1.220 110.161 108.800 0.235 0.000 2.544 73 G HA2 0.495 4.452 3.960 -0.005 0.000 0.242 73 G HA3 0.495 4.452 3.960 -0.005 0.000 0.242 73 G C -0.826 174.241 174.900 0.278 0.000 1.247 73 G CA -0.227 45.014 45.100 0.235 0.000 0.840 73 G HN 0.390 nan 8.290 nan 0.000 0.578 74 V N 2.016 122.088 119.914 0.263 0.000 2.841 74 V HA 0.482 4.600 4.120 -0.005 0.000 0.310 74 V C -0.268 175.994 176.094 0.280 0.000 1.090 74 V CA -0.586 61.850 62.300 0.228 0.000 0.930 74 V CB 1.972 33.745 31.823 -0.084 0.000 1.014 74 V HN 0.653 nan 8.190 nan 0.000 0.425 75 I N 3.060 123.750 120.570 0.200 0.000 2.439 75 I HA 0.658 4.826 4.170 -0.005 0.000 0.285 75 I C 0.581 176.606 176.117 -0.154 0.000 1.021 75 I CA -0.268 61.050 61.300 0.029 0.000 1.091 75 I CB 1.926 39.907 38.000 -0.032 0.000 1.242 75 I HN 0.762 nan 8.210 nan 0.000 0.439 76 G N 4.859 113.543 108.800 -0.193 0.000 2.461 76 G HA2 0.697 4.654 3.960 -0.005 0.000 0.329 76 G HA3 0.697 4.654 3.960 -0.005 0.000 0.329 76 G C -1.653 172.876 174.900 -0.617 0.000 1.170 76 G CA -0.312 44.660 45.100 -0.214 0.000 0.935 76 G HN 0.416 nan 8.290 nan 0.000 0.492 77 Y N -0.867 119.546 120.300 0.188 0.000 2.442 77 Y HA 0.623 5.171 4.550 -0.005 0.000 0.344 77 Y C 0.057 176.045 175.900 0.147 0.000 0.976 77 Y CA -0.842 57.355 58.100 0.163 0.000 1.040 77 Y CB 2.432 40.986 38.460 0.156 0.000 1.228 77 Y HN 0.278 nan 8.280 nan 0.000 0.451 78 I N 2.484 123.213 120.570 0.264 0.000 2.548 78 I HA 0.783 4.950 4.170 -0.005 0.000 0.287 78 I C 0.192 176.386 176.117 0.128 0.000 1.103 78 I CA -0.449 60.950 61.300 0.165 0.000 1.049 78 I CB 1.943 40.012 38.000 0.115 0.000 1.232 78 I HN 0.856 nan 8.210 nan 0.000 0.429 79 G N 3.492 112.335 108.800 0.070 0.000 2.247 79 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.229 79 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.229 79 G C 0.446 175.375 174.900 0.048 0.000 1.345 79 G CA 0.059 45.187 45.100 0.046 0.000 1.100 79 G HN 0.584 nan 8.290 nan 0.000 0.473 80 T N -1.567 113.012 114.554 0.042 0.000 2.951 80 T HA 0.370 4.717 4.350 -0.005 0.000 0.268 80 T C 2.378 177.103 174.700 0.043 0.000 1.073 80 T CA 2.264 64.387 62.100 0.037 0.000 1.134 80 T CB -0.057 68.814 68.868 0.006 0.000 0.884 80 T HN 2.782 nan 8.240 nan 0.000 0.479 81 G N 0.781 109.620 108.800 0.065 0.000 2.195 81 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.246 81 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.246 81 G C -0.139 174.811 174.900 0.084 0.000 0.984 81 G CA 0.126 45.285 45.100 0.098 0.000 0.633 81 G HN 0.634 nan 8.290 nan 0.000 0.525 82 E N 0.927 121.088 120.200 -0.064 0.000 2.299 82 E HA 0.536 4.883 4.350 -0.005 0.000 0.260 82 E C -2.500 173.729 176.600 -0.618 0.000 0.944 82 E CA -1.900 54.386 56.400 -0.191 0.000 0.815 82 E CB 1.796 31.436 29.700 -0.099 0.000 1.252 82 E HN 0.197 nan 8.360 nan 0.000 0.418 83 P HA 0.128 nan 4.420 nan 0.000 0.271 83 P C -2.336 174.747 177.300 -0.363 0.000 1.233 83 P CA -0.934 61.690 63.100 -0.794 0.000 0.789 83 P CB -0.543 30.959 31.700 -0.330 0.000 0.951 84 P HA 0.244 nan 4.420 nan 0.000 0.274 84 P C -0.993 176.167 177.300 -0.234 0.000 1.231 84 P CA 0.101 63.106 63.100 -0.158 0.000 0.790 84 P CB 0.287 32.017 31.700 0.049 0.000 0.951 85 F N 0.975 121.011 119.950 0.143 0.000 2.427 85 F HA 0.400 4.925 4.527 -0.003 0.000 0.346 85 F C 0.507 176.381 175.800 0.124 0.000 1.120 85 F CA -0.748 57.333 58.000 0.135 0.000 1.033 85 F CB 1.754 40.825 39.000 0.117 0.000 1.126 85 F HN 0.011 nan 8.300 nan 0.000 0.462 86 V N 3.408 123.495 119.914 0.287 0.000 2.656 86 V HA 0.909 5.027 4.120 -0.005 0.000 0.307 86 V C -0.902 175.273 176.094 0.136 0.000 1.051 86 V CA -0.539 61.844 62.300 0.139 0.000 0.893 86 V CB 1.537 33.404 31.823 0.072 0.000 0.999 86 V HN 0.898 nan 8.190 nan 0.000 0.426 87 A N 6.748 129.622 122.820 0.090 0.000 2.337 87 A HA 0.931 5.248 4.320 -0.005 0.000 0.331 87 A C -1.170 176.480 177.584 0.110 0.000 1.137 87 A CA -0.735 51.330 52.037 0.047 0.000 0.807 87 A CB 1.268 20.234 19.000 -0.058 0.000 1.250 87 A HN 0.897 nan 8.150 nan 0.000 0.468 88 L N 1.908 123.142 121.223 0.018 0.000 2.386 88 L HA 0.656 4.994 4.340 -0.005 0.000 0.271 88 L C 0.009 176.811 176.870 -0.113 0.000 0.993 88 L CA -0.833 54.012 54.840 0.008 0.000 0.819 88 L CB 1.759 43.724 42.059 -0.157 0.000 1.294 88 L HN 0.773 nan 8.230 nan 0.000 0.414 89 R N 2.580 123.084 120.500 0.006 0.000 2.686 89 R HA 0.911 5.248 4.340 -0.005 0.000 0.286 89 R C -1.824 174.464 176.300 -0.021 0.000 0.969 89 R CA -0.377 55.715 56.100 -0.013 0.000 0.898 89 R CB 2.270 32.710 30.300 0.234 0.000 1.183 89 R HN 0.766 nan 8.270 nan 0.000 0.456 90 A N 2.771 125.526 122.820 -0.109 0.000 2.498 90 A HA 0.579 4.896 4.320 -0.005 0.000 0.298 90 A C -1.478 176.110 177.584 0.007 0.000 1.075 90 A CA -0.834 51.173 52.037 -0.051 0.000 0.714 90 A CB 1.488 20.431 19.000 -0.093 0.000 1.299 90 A HN 0.739 nan 8.150 nan 0.000 0.407 91 D N 0.496 120.894 120.400 -0.003 0.000 2.332 91 D HA 0.640 5.277 4.640 -0.005 0.000 0.252 91 D C 0.506 176.833 176.300 0.045 0.000 1.050 91 D CA -0.480 53.470 54.000 -0.083 0.000 0.970 91 D CB 0.915 41.357 40.800 -0.596 0.000 1.141 91 D HN 0.409 nan 8.370 nan 0.000 0.485 92 M N -0.397 119.279 119.600 0.126 0.000 2.296 92 M HA 0.096 4.574 4.480 -0.005 0.000 0.291 92 M C -0.485 175.992 176.300 0.294 0.000 1.013 92 M CA -0.299 55.121 55.300 0.200 0.000 1.089 92 M CB 0.480 33.179 32.600 0.165 0.000 1.677 92 M HN 0.359 nan 8.290 nan 0.000 0.584 93 D N 1.278 121.860 120.400 0.303 0.000 2.253 93 D HA 0.569 5.207 4.640 -0.005 0.000 0.249 93 D C -0.366 176.025 176.300 0.151 0.000 1.049 93 D CA -0.412 53.715 54.000 0.212 0.000 0.929 93 D CB 1.439 42.286 40.800 0.078 0.000 1.176 93 D HN 0.088 nan 8.370 nan 0.000 0.437 94 A N 1.358 124.071 122.820 -0.179 0.000 2.420 94 A HA 0.713 5.031 4.320 -0.005 0.000 0.291 94 A C -0.321 177.114 177.584 -0.249 0.000 1.228 94 A CA -0.820 50.925 52.037 -0.486 0.000 0.933 94 A CB 0.653 19.086 19.000 -0.945 0.000 1.428 94 A HN 0.594 nan 8.150 nan 0.000 0.493 95 L N -0.056 121.022 121.223 -0.242 0.000 2.341 95 L HA 0.445 4.782 4.340 -0.005 0.000 0.267 95 L C -2.126 174.681 176.870 -0.104 0.000 1.009 95 L CA -2.005 52.760 54.840 -0.125 0.000 0.819 95 L CB 2.795 44.806 42.059 -0.080 0.000 1.323 95 L HN 0.494 nan 8.230 nan 0.000 0.425 96 P HA 0.197 nan 4.420 nan 0.000 0.226 96 P C -0.665 176.615 177.300 -0.033 0.000 1.783 96 P CA 0.341 63.412 63.100 -0.047 0.000 0.980 96 P CB -0.258 31.423 31.700 -0.031 0.000 1.967 97 I N 0.908 121.454 120.570 -0.040 0.000 2.509 97 I HA 0.256 4.423 4.170 -0.005 0.000 0.293 97 I C 0.352 176.459 176.117 -0.016 0.000 1.020 97 I CA -1.170 60.119 61.300 -0.018 0.000 1.088 97 I CB 2.431 40.426 38.000 -0.007 0.000 1.267 97 I HN -0.050 nan 8.210 nan 0.000 0.430 98 Q N 5.427 125.226 119.800 -0.000 0.000 2.295 98 Q HA 0.102 4.439 4.340 -0.005 0.000 0.259 98 Q C -0.311 175.706 176.000 0.029 0.000 0.976 98 Q CA -0.016 55.791 55.803 0.007 0.000 0.923 98 Q CB 0.799 29.543 28.738 0.010 0.000 1.185 98 Q HN 0.481 nan 8.270 nan 0.000 0.410 99 E N 2.400 122.624 120.200 0.040 0.000 2.351 99 E HA 0.154 4.501 4.350 -0.005 0.000 0.266 99 E C 0.363 177.020 176.600 0.094 0.000 1.031 99 E CA 0.421 56.874 56.400 0.088 0.000 0.911 99 E CB 0.305 30.078 29.700 0.123 0.000 0.986 99 E HN 0.915 nan 8.360 nan 0.000 0.446 100 G N 3.670 112.526 108.800 0.093 0.000 2.838 100 G HA2 0.002 3.960 3.960 -0.005 0.000 0.210 100 G HA3 0.002 3.960 3.960 -0.005 0.000 0.210 100 G C 0.188 175.139 174.900 0.085 0.000 1.153 100 G CA -0.211 44.933 45.100 0.074 0.000 0.778 100 G HN 0.422 nan 8.290 nan 0.000 0.539 101 V N 1.888 121.876 119.914 0.123 0.000 2.521 101 V HA 0.173 4.290 4.120 -0.005 0.000 0.286 101 V C -0.290 175.944 176.094 0.233 0.000 1.034 101 V CA -0.364 62.006 62.300 0.117 0.000 1.045 101 V CB 1.334 33.199 31.823 0.070 0.000 0.974 101 V HN 0.145 nan 8.190 nan 0.000 0.480 102 E N 6.440 126.742 120.200 0.170 0.000 2.081 102 E HA 0.370 4.718 4.350 -0.005 0.000 0.281 102 E C -0.567 176.217 176.600 0.308 0.000 0.986 102 E CA -0.142 56.378 56.400 0.200 0.000 0.796 102 E CB 1.453 31.213 29.700 0.101 0.000 1.085 102 E HN 0.749 nan 8.360 nan 0.000 0.398 103 W N 2.477 123.774 121.300 -0.005 0.000 2.937 103 W HA 0.240 4.897 4.660 -0.005 0.000 0.360 103 W C 0.611 177.087 176.519 -0.072 0.000 1.215 103 W CA -0.754 56.575 57.345 -0.027 0.000 1.183 103 W CB 0.218 29.678 29.460 -0.001 0.000 1.458 103 W HN 0.272 nan 8.180 nan 0.000 0.574 104 E N 0.518 120.624 120.200 -0.157 0.000 2.118 104 E HA -0.228 4.120 4.350 -0.005 0.000 0.195 104 E C 1.389 177.372 176.600 -1.028 0.000 0.992 104 E CA 2.226 58.281 56.400 -0.575 0.000 0.804 104 E CB -0.334 28.982 29.700 -0.641 0.000 0.741 104 E HN 0.411 nan 8.360 nan 0.000 0.458 105 H N -0.086 118.226 119.070 -1.263 0.000 2.519 105 H HA 0.178 4.732 4.556 -0.004 0.000 0.289 105 H C 0.334 175.006 175.328 -1.094 0.000 1.040 105 H CA -0.116 55.150 56.048 -1.303 0.000 1.165 105 H CB -0.201 28.658 29.762 -1.506 0.000 1.462 105 H HN 0.104 nan 8.280 nan 0.000 0.555 106 K N 1.901 121.738 120.400 -0.938 0.000 2.440 106 K HA -0.017 4.301 4.320 -0.005 0.000 0.270 106 K C 0.516 177.080 176.600 -0.060 0.000 0.980 106 K CA 0.001 56.198 56.287 -0.151 0.000 0.953 106 K CB 0.694 33.211 32.500 0.029 0.000 0.925 106 K HN 0.084 nan 8.250 nan 0.000 0.497 107 S N 2.260 117.964 115.700 0.007 0.000 2.563 107 S HA -0.013 4.454 4.470 -0.005 0.000 0.294 107 S C 0.429 175.003 174.600 -0.045 0.000 1.279 107 S CA 0.241 58.409 58.200 -0.053 0.000 1.069 107 S CB 0.331 63.484 63.200 -0.078 0.000 0.828 107 S HN 0.639 nan 8.310 nan 0.000 0.497 108 K N 3.614 123.985 120.400 -0.050 0.000 2.417 108 K HA 0.220 4.537 4.320 -0.005 0.000 0.196 108 K C -0.325 176.254 176.600 -0.035 0.000 1.023 108 K CA 0.085 56.345 56.287 -0.045 0.000 1.122 108 K CB 0.173 32.645 32.500 -0.047 0.000 0.850 108 K HN 0.535 nan 8.250 nan 0.000 0.521 109 I N 1.827 122.374 120.570 -0.038 0.000 2.371 109 I HA 0.213 4.380 4.170 -0.005 0.000 0.282 109 I C 0.215 176.311 176.117 -0.035 0.000 1.031 109 I CA -1.101 60.178 61.300 -0.036 0.000 1.180 109 I CB 0.484 38.459 38.000 -0.043 0.000 1.336 109 I HN -0.061 nan 8.210 nan 0.000 0.467 110 A N 4.288 127.093 122.820 -0.025 0.000 2.540 110 A HA 0.463 4.780 4.320 -0.005 0.000 0.239 110 A C 1.359 178.929 177.584 -0.023 0.000 1.061 110 A CA 0.830 52.855 52.037 -0.020 0.000 0.758 110 A CB -0.105 18.887 19.000 -0.014 0.000 0.991 110 A HN 1.368 nan 8.150 nan 0.000 0.502 111 G N 1.430 110.217 108.800 -0.021 0.000 2.176 111 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.253 111 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.253 111 G C 0.125 175.001 174.900 -0.039 0.000 0.979 111 G CA 0.813 45.898 45.100 -0.024 0.000 0.641 111 G HN 0.895 nan 8.290 nan 0.000 0.530 112 K N -0.502 119.865 120.400 -0.056 0.000 2.422 112 K HA 0.806 5.123 4.320 -0.005 0.000 0.251 112 K C -0.433 176.095 176.600 -0.119 0.000 0.933 112 K CA -0.735 55.496 56.287 -0.094 0.000 0.798 112 K CB 2.367 34.802 32.500 -0.108 0.000 1.238 112 K HN 0.212 nan 8.250 nan 0.000 0.428 113 M N 1.618 121.118 119.600 -0.167 0.000 2.471 113 M HA 0.248 4.725 4.480 -0.005 0.000 0.284 113 M C -1.532 174.610 176.300 -0.264 0.000 1.203 113 M CA -0.638 54.554 55.300 -0.179 0.000 0.915 113 M CB 1.935 34.495 32.600 -0.067 0.000 1.734 113 M HN 0.691 nan 8.290 nan 0.000 0.485 114 H N 3.192 122.138 119.070 -0.206 0.000 2.745 114 H HA 0.422 4.976 4.556 -0.004 0.000 0.235 114 H C 0.156 175.407 175.328 -0.129 0.000 1.815 114 H CA 0.326 56.273 56.048 -0.169 0.000 1.321 114 H CB 0.311 30.024 29.762 -0.083 0.000 1.716 114 H HN 0.670 nan 8.280 nan 0.000 0.546 115 A N 1.211 123.920 122.820 -0.185 0.000 2.462 115 A HA 0.159 4.476 4.320 -0.005 0.000 0.261 115 A C 1.110 178.099 177.584 -0.992 0.000 1.323 115 A CA -0.186 51.635 52.037 -0.360 0.000 0.913 115 A CB -0.266 18.658 19.000 -0.127 0.000 1.028 115 A HN 0.564 nan 8.150 nan 0.000 0.511 116 C N -1.609 117.146 119.300 -0.909 0.000 3.101 116 C HA 0.488 4.945 4.460 -0.005 0.000 0.253 116 C C 1.838 176.429 174.990 -0.666 0.000 1.754 116 C CA -0.119 58.356 59.018 -0.906 0.000 1.756 116 C CB -0.770 26.466 27.740 -0.840 0.000 3.227 116 C HN 1.028 nan 8.230 nan 0.000 0.483 117 G N 0.925 109.386 108.800 -0.564 0.000 2.270 117 G HA2 -0.362 3.596 3.960 -0.005 0.000 0.268 117 G HA3 -0.362 3.596 3.960 -0.005 0.000 0.268 117 G C 0.683 175.127 174.900 -0.761 0.000 0.982 117 G CA 1.276 46.209 45.100 -0.278 0.000 0.628 117 G HN 0.731 nan 8.290 nan 0.000 0.544 118 H N 1.191 119.782 119.070 -0.798 0.000 2.394 118 H HA -0.165 4.388 4.556 -0.004 0.000 0.297 118 H C 2.576 177.676 175.328 -0.380 0.000 1.113 118 H CA 1.263 56.955 56.048 -0.593 0.000 1.277 118 H CB -0.029 29.698 29.762 -0.058 0.000 1.370 118 H HN 0.745 nan 8.280 nan 0.000 0.506 119 D N 0.353 120.585 120.400 -0.281 0.000 2.092 119 D HA -0.152 4.485 4.640 -0.005 0.000 0.193 119 D C 2.403 178.636 176.300 -0.112 0.000 0.994 119 D CA 1.384 55.207 54.000 -0.295 0.000 0.828 119 D CB -1.010 39.640 40.800 -0.249 0.000 0.963 119 D HN 0.410 nan 8.370 nan 0.000 0.450 120 G N -0.013 108.734 108.800 -0.088 0.000 2.432 120 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.219 120 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.219 120 G C 1.406 176.380 174.900 0.123 0.000 1.135 120 G CA 1.017 46.128 45.100 0.018 0.000 0.767 120 G HN 0.491 nan 8.290 nan 0.000 0.550 121 H N -0.524 118.562 119.070 0.026 0.000 2.276 121 H HA -0.021 4.533 4.556 -0.004 0.000 0.301 121 H C 2.780 178.132 175.328 0.041 0.000 1.073 121 H CA 0.730 56.794 56.048 0.027 0.000 1.311 121 H CB -0.066 29.681 29.762 -0.025 0.000 1.379 121 H HN 0.170 nan 8.280 nan 0.000 0.494 122 V N 0.914 120.926 119.914 0.163 0.000 2.324 122 V HA -0.296 3.822 4.120 -0.005 0.000 0.250 122 V C 2.368 178.542 176.094 0.134 0.000 1.060 122 V CA 2.285 64.685 62.300 0.166 0.000 1.042 122 V CB -0.668 31.236 31.823 0.135 0.000 0.650 122 V HN 0.555 nan 8.190 nan 0.000 0.450 123 T N -0.033 114.556 114.554 0.057 0.000 2.622 123 T HA -0.255 4.092 4.350 -0.005 0.000 0.266 123 T C 1.778 176.523 174.700 0.076 0.000 1.047 123 T CA 2.085 64.186 62.100 0.002 0.000 1.159 123 T CB -0.331 68.523 68.868 -0.024 0.000 0.863 123 T HN 0.357 nan 8.240 nan 0.000 0.422 124 M N 0.194 119.883 119.600 0.148 0.000 2.549 124 M HA 0.077 4.554 4.480 -0.005 0.000 0.260 124 M C 2.010 178.456 176.300 0.243 0.000 1.076 124 M CA 0.669 56.104 55.300 0.225 0.000 1.090 124 M CB -0.213 32.540 32.600 0.255 0.000 1.418 124 M HN 0.130 nan 8.290 nan 0.000 0.486 125 L N -0.039 121.259 121.223 0.125 0.000 2.209 125 L HA 0.019 4.356 4.340 -0.005 0.000 0.207 125 L C 1.840 178.774 176.870 0.107 0.000 1.094 125 L CA 1.445 56.234 54.840 -0.085 0.000 0.790 125 L CB -0.151 41.716 42.059 -0.320 0.000 0.932 125 L HN 0.218 nan 8.230 nan 0.000 0.447 126 L N -1.142 120.219 121.223 0.229 0.000 2.131 126 L HA 0.017 4.355 4.340 -0.005 0.000 0.206 126 L C 2.404 179.512 176.870 0.398 0.000 1.087 126 L CA 0.916 55.935 54.840 0.298 0.000 0.767 126 L CB -1.134 40.984 42.059 0.098 0.000 0.917 126 L HN 0.401 nan 8.230 nan 0.000 0.441 127 G N -0.035 108.964 108.800 0.333 0.000 2.552 127 G HA2 -0.319 3.639 3.960 -0.005 0.000 0.216 127 G HA3 -0.319 3.639 3.960 -0.005 0.000 0.216 127 G C 1.768 176.849 174.900 0.302 0.000 1.240 127 G CA 0.973 46.336 45.100 0.438 0.000 0.796 127 G HN 0.435 nan 8.290 nan 0.000 0.568 128 A N 1.252 124.203 122.820 0.218 0.000 1.915 128 A HA -0.036 4.282 4.320 -0.005 0.000 0.220 128 A C 2.863 180.521 177.584 0.123 0.000 1.198 128 A CA 3.252 55.377 52.037 0.148 0.000 0.647 128 A CB -1.148 17.899 19.000 0.079 0.000 0.825 128 A HN 1.149 nan 8.150 nan 0.000 0.456 129 A N -0.833 122.074 122.820 0.145 0.000 1.873 129 A HA -0.227 4.090 4.320 -0.005 0.000 0.218 129 A C 2.197 179.862 177.584 0.136 0.000 1.193 129 A CA 2.288 54.418 52.037 0.154 0.000 0.629 129 A CB -0.503 18.631 19.000 0.223 0.000 0.826 129 A HN 0.416 nan 8.150 nan 0.000 0.447 130 K N 0.116 120.608 120.400 0.154 0.000 1.991 130 K HA -0.139 4.178 4.320 -0.005 0.000 0.212 130 K C 1.899 178.495 176.600 -0.006 0.000 1.049 130 K CA 1.980 58.264 56.287 -0.004 0.000 0.932 130 K CB -0.717 31.678 32.500 -0.175 0.000 0.717 130 K HN 0.561 nan 8.250 nan 0.000 0.441 131 I N 1.277 121.864 120.570 0.029 0.000 2.058 131 I HA -0.354 3.813 4.170 -0.005 0.000 0.235 131 I C 2.478 178.547 176.117 -0.080 0.000 1.053 131 I CA 1.283 62.566 61.300 -0.029 0.000 1.313 131 I CB -0.496 37.525 38.000 0.035 0.000 1.039 131 I HN 0.110 nan 8.210 nan 0.000 0.396 132 L N 0.084 121.308 121.223 0.001 0.000 2.103 132 L HA -0.346 3.991 4.340 -0.005 0.000 0.215 132 L C 2.793 179.631 176.870 -0.055 0.000 1.080 132 L CA 1.717 56.558 54.840 0.001 0.000 0.764 132 L CB -1.164 40.922 42.059 0.044 0.000 0.890 132 L HN 0.490 nan 8.230 nan 0.000 0.435 133 H N 0.857 119.859 119.070 -0.114 0.000 2.387 133 H HA -0.168 4.386 4.556 -0.004 0.000 0.299 133 H C 1.948 177.129 175.328 -0.245 0.000 1.090 133 H CA 1.838 57.799 56.048 -0.144 0.000 1.332 133 H CB 0.171 29.871 29.762 -0.102 0.000 1.386 133 H HN 0.503 nan 8.280 nan 0.000 0.516 134 E N -0.219 119.815 120.200 -0.278 0.000 2.130 134 E HA -0.182 4.165 4.350 -0.005 0.000 0.196 134 E C 0.640 176.839 176.600 -0.668 0.000 0.998 134 E CA 0.962 57.068 56.400 -0.490 0.000 0.806 134 E CB -0.057 29.252 29.700 -0.651 0.000 0.738 134 E HN 0.665 nan 8.360 nan 0.000 0.459 135 H N -0.006 118.905 119.070 -0.265 0.000 2.472 135 H HA 0.178 4.731 4.556 -0.004 0.000 0.287 135 H C 1.366 176.461 175.328 -0.387 0.000 1.112 135 H CA 0.024 55.866 56.048 -0.343 0.000 1.021 135 H CB 0.076 29.724 29.762 -0.191 0.000 1.635 135 H HN 0.235 nan 8.280 nan 0.000 0.559 136 R N 0.219 120.472 120.500 -0.411 0.000 2.127 136 R HA -0.126 4.211 4.340 -0.005 0.000 0.238 136 R C 0.615 176.707 176.300 -0.346 0.000 1.134 136 R CA 1.246 57.108 56.100 -0.396 0.000 0.975 136 R CB -0.474 29.495 30.300 -0.552 0.000 0.865 136 R HN 0.285 nan 8.270 nan 0.000 0.447 137 H N 0.170 119.113 119.070 -0.212 0.000 2.555 137 H HA 0.026 4.579 4.556 -0.005 0.000 0.269 137 H C 0.806 176.182 175.328 0.079 0.000 0.988 137 H CA 0.930 56.927 56.048 -0.085 0.000 1.178 137 H CB -0.097 29.616 29.762 -0.082 0.000 1.373 137 H HN 0.645 nan 8.280 nan 0.000 0.588 138 H N -0.393 118.715 119.070 0.063 0.000 2.592 138 H HA 0.191 4.744 4.556 -0.004 0.000 0.265 138 H C 0.452 175.786 175.328 0.010 0.000 0.955 138 H CA -0.426 55.641 56.048 0.032 0.000 1.175 138 H CB 0.814 30.583 29.762 0.012 0.000 1.433 138 H HN 0.032 nan 8.280 nan 0.000 0.537 139 L N 2.358 123.646 121.223 0.108 0.000 2.410 139 L HA 0.015 4.352 4.340 -0.005 0.000 0.273 139 L C 0.215 177.115 176.870 0.050 0.000 1.144 139 L CA 0.262 55.141 54.840 0.065 0.000 0.863 139 L CB 0.705 42.790 42.059 0.043 0.000 1.140 139 L HN 0.243 nan 8.230 nan 0.000 0.463 140 Q N 3.590 123.410 119.800 0.034 0.000 3.122 140 Q HA 0.386 4.723 4.340 -0.005 0.000 0.360 140 Q C 0.558 176.554 176.000 -0.006 0.000 1.300 140 Q CA -0.082 55.727 55.803 0.010 0.000 0.982 140 Q CB 0.547 29.282 28.738 -0.006 0.000 1.534 140 Q HN 0.921 nan 8.270 nan 0.000 0.474 141 G N -0.425 108.368 108.800 -0.011 0.000 2.373 141 G HA2 0.005 3.962 3.960 -0.005 0.000 0.250 141 G HA3 0.005 3.962 3.960 -0.005 0.000 0.250 141 G C -1.183 173.704 174.900 -0.022 0.000 1.304 141 G CA -0.840 44.222 45.100 -0.062 0.000 0.948 141 G HN 0.073 nan 8.290 nan 0.000 0.474 142 T N 0.590 115.136 114.554 -0.014 0.000 2.890 142 T HA 0.566 4.914 4.350 -0.005 0.000 0.295 142 T C -0.276 174.592 174.700 0.280 0.000 0.993 142 T CA -0.313 61.888 62.100 0.168 0.000 0.979 142 T CB 1.726 70.781 68.868 0.310 0.000 0.967 142 T HN 0.768 nan 8.240 nan 0.000 0.441 143 V N 4.078 124.125 119.914 0.223 0.000 2.488 143 V HA 0.318 4.435 4.120 -0.005 0.000 0.277 143 V C 0.260 176.468 176.094 0.190 0.000 1.046 143 V CA -0.532 61.877 62.300 0.181 0.000 0.986 143 V CB 1.208 33.098 31.823 0.112 0.000 0.989 143 V HN 0.672 nan 8.190 nan 0.000 0.475 144 V N 6.833 126.834 119.914 0.144 0.000 2.427 144 V HA 0.439 4.557 4.120 -0.005 0.000 0.286 144 V C -0.121 175.920 176.094 -0.088 0.000 1.034 144 V CA -0.509 61.799 62.300 0.014 0.000 0.893 144 V CB 1.552 33.407 31.823 0.053 0.000 0.982 144 V HN 0.642 nan 8.190 nan 0.000 0.452 145 L N 6.377 127.502 121.223 -0.164 0.000 2.294 145 L HA 0.586 4.923 4.340 -0.005 0.000 0.283 145 L C -0.535 176.212 176.870 -0.205 0.000 1.015 145 L CA -0.173 54.554 54.840 -0.188 0.000 0.831 145 L CB 1.196 43.233 42.059 -0.037 0.000 1.217 145 L HN 0.461 nan 8.230 nan 0.000 0.420 146 I N 3.407 123.794 120.570 -0.305 0.000 2.312 146 I HA 0.283 4.450 4.170 -0.005 0.000 0.290 146 I C -0.752 175.181 176.117 -0.307 0.000 1.008 146 I CA -0.204 60.979 61.300 -0.194 0.000 1.226 146 I CB 0.976 38.865 38.000 -0.186 0.000 1.371 146 I HN 0.377 nan 8.210 nan 0.000 0.468 147 F N 5.276 125.224 119.950 -0.003 0.000 2.313 147 F HA 0.317 4.842 4.527 -0.005 0.000 0.369 147 F C 0.558 176.395 175.800 0.062 0.000 1.109 147 F CA -0.444 57.568 58.000 0.019 0.000 1.132 147 F CB 0.737 39.730 39.000 -0.013 0.000 1.291 147 F HN 0.445 nan 8.300 nan 0.000 0.496 148 Q N 6.364 126.270 119.800 0.177 0.000 2.274 148 Q HA 0.350 4.687 4.340 -0.005 0.000 0.256 148 Q C -2.593 173.480 176.000 0.122 0.000 0.927 148 Q CA -1.987 53.923 55.803 0.177 0.000 0.939 148 Q CB 1.866 30.739 28.738 0.225 0.000 1.201 148 Q HN 0.225 nan 8.270 nan 0.000 0.426 149 P HA 0.137 nan 4.420 nan 0.000 0.280 149 P C -0.934 176.252 177.300 -0.190 0.000 1.272 149 P CA 0.112 63.191 63.100 -0.036 0.000 0.819 149 P CB 0.779 32.458 31.700 -0.037 0.000 1.122 150 A N 0.351 122.989 122.820 -0.303 0.000 2.511 150 A HA -0.210 4.107 4.320 -0.005 0.000 0.297 150 A C 1.538 179.034 177.584 -0.145 0.000 1.476 150 A CA 1.084 52.900 52.037 -0.369 0.000 0.757 150 A CB -2.017 16.357 19.000 -1.044 0.000 1.072 150 A HN 0.668 nan 8.150 nan 0.000 0.413 151 E N 0.240 120.441 120.200 0.002 0.000 2.072 151 E HA -0.182 4.166 4.350 -0.005 0.000 0.190 151 E C 1.661 178.322 176.600 0.101 0.000 0.982 151 E CA 1.438 57.882 56.400 0.072 0.000 0.803 151 E CB -0.061 29.714 29.700 0.125 0.000 0.755 151 E HN 0.772 nan 8.360 nan 0.000 0.453 152 E N -0.044 120.234 120.200 0.130 0.000 2.085 152 E HA -0.146 4.201 4.350 -0.005 0.000 0.194 152 E C 1.841 178.477 176.600 0.060 0.000 0.994 152 E CA 1.283 57.749 56.400 0.111 0.000 0.801 152 E CB -0.607 29.145 29.700 0.087 0.000 0.743 152 E HN 0.357 nan 8.360 nan 0.000 0.453 153 G N 0.365 109.184 108.800 0.031 0.000 3.124 153 G HA2 0.105 4.062 3.960 -0.005 0.000 0.212 153 G HA3 0.105 4.062 3.960 -0.005 0.000 0.212 153 G C 0.750 175.677 174.900 0.045 0.000 1.181 153 G CA -0.191 44.930 45.100 0.035 0.000 0.803 153 G HN 0.250 nan 8.290 nan 0.000 0.529 154 L N 0.246 121.497 121.223 0.046 0.000 3.976 154 L HA -0.274 4.063 4.340 -0.005 0.000 0.418 154 L C 1.883 178.808 176.870 0.092 0.000 1.177 154 L CA 0.644 55.526 54.840 0.071 0.000 0.968 154 L CB -2.183 39.916 42.059 0.066 0.000 1.933 154 L HN 0.490 nan 8.230 nan 0.000 0.976 155 S N -3.020 112.713 115.700 0.054 0.000 2.578 155 S HA 0.233 4.700 4.470 -0.005 0.000 0.228 155 S C 1.630 176.269 174.600 0.064 0.000 1.022 155 S CA 0.284 58.514 58.200 0.051 0.000 0.967 155 S CB 1.040 64.322 63.200 0.137 0.000 0.914 155 S HN 0.380 nan 8.310 nan 0.000 0.515 156 G N 1.869 110.675 108.800 0.010 0.000 2.394 156 G HA2 0.174 4.131 3.960 -0.005 0.000 0.215 156 G HA3 0.174 4.131 3.960 -0.005 0.000 0.215 156 G C 1.606 176.518 174.900 0.020 0.000 1.165 156 G CA 0.635 45.744 45.100 0.015 0.000 0.784 156 G HN 0.707 nan 8.290 nan 0.000 0.535 157 A N 0.680 123.442 122.820 -0.097 0.000 1.902 157 A HA 0.008 4.325 4.320 -0.005 0.000 0.217 157 A C 2.199 179.555 177.584 -0.379 0.000 1.181 157 A CA 2.101 53.904 52.037 -0.391 0.000 0.623 157 A CB -0.396 18.083 19.000 -0.869 0.000 0.818 157 A HN 0.383 nan 8.150 nan 0.000 0.443 158 K N -0.465 119.717 120.400 -0.364 0.000 2.057 158 K HA -0.196 4.122 4.320 -0.005 0.000 0.207 158 K C 2.119 178.609 176.600 -0.183 0.000 1.049 158 K CA 1.734 57.752 56.287 -0.449 0.000 0.931 158 K CB -0.093 31.912 32.500 -0.825 0.000 0.714 158 K HN 0.246 nan 8.250 nan 0.000 0.440 159 K N 0.834 121.190 120.400 -0.074 0.000 2.097 159 K HA -0.038 4.279 4.320 -0.005 0.000 0.206 159 K C 1.849 178.486 176.600 0.062 0.000 1.049 159 K CA 1.547 57.842 56.287 0.013 0.000 0.933 159 K CB -0.059 32.506 32.500 0.108 0.000 0.717 159 K HN 0.175 nan 8.250 nan 0.000 0.442 160 M N -0.396 119.278 119.600 0.124 0.000 2.175 160 M HA -0.082 4.396 4.480 -0.005 0.000 0.264 160 M C 2.327 178.727 176.300 0.166 0.000 1.063 160 M CA 1.412 56.818 55.300 0.176 0.000 1.119 160 M CB -0.229 32.543 32.600 0.287 0.000 1.377 160 M HN 0.129 nan 8.290 nan 0.000 0.415 161 R N 0.819 121.434 120.500 0.192 0.000 2.081 161 R HA -0.198 4.139 4.340 -0.005 0.000 0.235 161 R C 2.011 178.345 176.300 0.057 0.000 1.131 161 R CA 1.864 58.057 56.100 0.155 0.000 0.960 161 R CB -0.211 30.160 30.300 0.119 0.000 0.856 161 R HN 0.415 nan 8.270 nan 0.000 0.436 162 E N 0.526 120.735 120.200 0.015 0.000 2.160 162 E HA -0.202 4.145 4.350 -0.005 0.000 0.195 162 E C 0.751 177.355 176.600 0.007 0.000 0.991 162 E CA 1.359 57.755 56.400 -0.007 0.000 0.810 162 E CB 0.114 29.794 29.700 -0.032 0.000 0.742 162 E HN 0.451 nan 8.360 nan 0.000 0.466 163 E N -1.077 119.138 120.200 0.025 0.000 2.445 163 E HA 0.091 4.439 4.350 -0.005 0.000 0.189 163 E C 0.576 177.191 176.600 0.027 0.000 1.069 163 E CA 0.269 56.683 56.400 0.023 0.000 0.871 163 E CB 0.452 30.169 29.700 0.029 0.000 0.991 163 E HN 0.475 nan 8.360 nan 0.000 0.481 164 G N 0.909 109.726 108.800 0.028 0.000 2.143 164 G HA2 -0.383 3.575 3.960 -0.005 0.000 0.249 164 G HA3 -0.383 3.575 3.960 -0.005 0.000 0.249 164 G C 1.027 175.936 174.900 0.016 0.000 0.981 164 G CA 0.266 45.378 45.100 0.019 0.000 0.665 164 G HN 0.427 nan 8.290 nan 0.000 0.528 165 A N -0.482 122.358 122.820 0.034 0.000 2.076 165 A HA 0.267 4.585 4.320 -0.005 0.000 0.220 165 A C 2.167 179.721 177.584 -0.050 0.000 1.160 165 A CA 1.694 53.734 52.037 0.005 0.000 0.653 165 A CB -0.188 18.827 19.000 0.025 0.000 0.801 165 A HN 0.907 nan 8.150 nan 0.000 0.455 166 L N -1.053 120.157 121.223 -0.023 0.000 2.607 166 L HA 0.126 4.463 4.340 -0.005 0.000 0.228 166 L C 0.918 177.775 176.870 -0.021 0.000 1.123 166 L CA -0.163 54.653 54.840 -0.041 0.000 0.890 166 L CB -0.200 41.861 42.059 0.004 0.000 1.103 166 L HN 0.270 nan 8.230 nan 0.000 0.468 167 K N 1.324 121.709 120.400 -0.025 0.000 2.412 167 K HA -0.014 4.303 4.320 -0.005 0.000 0.281 167 K C 0.430 177.005 176.600 -0.042 0.000 1.027 167 K CA 0.144 56.419 56.287 -0.020 0.000 0.989 167 K CB 0.380 32.866 32.500 -0.024 0.000 0.935 167 K HN 0.082 nan 8.250 nan 0.000 0.475 168 N N 0.447 119.163 118.700 0.026 0.000 2.961 168 N HA -0.185 4.552 4.740 -0.005 0.000 0.223 168 N C -0.729 174.910 175.510 0.214 0.000 0.866 168 N CA 1.156 54.276 53.050 0.118 0.000 1.030 168 N CB -1.228 37.292 38.487 0.056 0.000 1.037 168 N HN 0.300 nan 8.380 nan 0.000 0.608 169 V N 1.867 121.842 119.914 0.101 0.000 2.488 169 V HA 0.108 4.226 4.120 -0.005 0.000 0.277 169 V C 1.407 177.570 176.094 0.115 0.000 1.046 169 V CA 0.229 62.612 62.300 0.138 0.000 0.986 169 V CB 1.491 33.331 31.823 0.028 0.000 0.989 169 V HN 0.148 nan 8.190 nan 0.000 0.475 170 E N 2.974 123.262 120.200 0.147 0.000 2.473 170 E HA 0.491 4.839 4.350 -0.005 0.000 0.204 170 E C 0.345 176.978 176.600 0.055 0.000 0.994 170 E CA 0.393 56.866 56.400 0.122 0.000 0.945 170 E CB 1.064 30.879 29.700 0.191 0.000 0.990 170 E HN 0.773 nan 8.360 nan 0.000 0.493 171 A N 1.475 124.272 122.820 -0.039 0.000 2.512 171 A HA 0.547 4.865 4.320 -0.005 0.000 0.294 171 A C -1.534 175.943 177.584 -0.179 0.000 1.054 171 A CA -0.590 51.335 52.037 -0.188 0.000 0.756 171 A CB 0.961 19.701 19.000 -0.433 0.000 1.293 171 A HN 0.169 nan 8.150 nan 0.000 0.395 172 I N 1.683 122.130 120.570 -0.206 0.000 2.569 172 I HA 0.858 5.025 4.170 -0.005 0.000 0.296 172 I C -1.805 174.269 176.117 -0.071 0.000 1.028 172 I CA -1.134 60.135 61.300 -0.052 0.000 1.082 172 I CB 1.524 39.470 38.000 -0.090 0.000 1.264 172 I HN 0.566 nan 8.210 nan 0.000 0.429 173 F N 4.499 124.592 119.950 0.239 0.000 2.540 173 F HA 0.763 5.287 4.527 -0.005 0.000 0.317 173 F C 0.465 176.389 175.800 0.207 0.000 1.104 173 F CA -0.613 57.543 58.000 0.259 0.000 0.913 173 F CB 2.183 41.312 39.000 0.214 0.000 1.170 173 F HN 0.410 nan 8.300 nan 0.000 0.450 174 G N 2.599 111.433 108.800 0.057 0.000 2.563 174 G HA2 0.792 4.750 3.960 -0.005 0.000 0.302 174 G HA3 0.792 4.750 3.960 -0.005 0.000 0.302 174 G C -1.625 172.993 174.900 -0.471 0.000 1.301 174 G CA -0.709 44.271 45.100 -0.200 0.000 0.965 174 G HN 0.550 nan 8.290 nan 0.000 0.480 175 I N 0.773 121.077 120.570 -0.444 0.000 2.608 175 I HA 0.382 4.549 4.170 -0.005 0.000 0.295 175 I C -1.119 174.603 176.117 -0.658 0.000 1.049 175 I CA -0.915 60.053 61.300 -0.553 0.000 1.063 175 I CB 2.700 40.426 38.000 -0.456 0.000 1.248 175 I HN 0.428 nan 8.210 nan 0.000 0.424 176 H N 6.779 125.456 119.070 -0.654 0.000 2.823 176 H HA 0.438 4.991 4.556 -0.005 0.000 0.332 176 H C -1.061 174.252 175.328 -0.024 0.000 0.980 176 H CA -0.583 55.235 56.048 -0.383 0.000 1.286 176 H CB 1.617 31.262 29.762 -0.195 0.000 1.541 176 H HN 0.459 nan 8.280 nan 0.000 0.521 177 L N 3.083 124.421 121.223 0.192 0.000 2.514 177 L HA 0.047 4.384 4.340 -0.005 0.000 0.280 177 L C 0.775 177.824 176.870 0.298 0.000 1.223 177 L CA 0.552 55.507 54.840 0.193 0.000 0.864 177 L CB 0.546 42.725 42.059 0.199 0.000 1.118 177 L HN 0.424 nan 8.230 nan 0.000 0.494 178 S N 0.963 116.767 115.700 0.173 0.000 2.547 178 S HA 0.628 5.096 4.470 -0.005 0.000 0.281 178 S C 0.319 174.983 174.600 0.107 0.000 1.118 178 S CA -0.170 58.143 58.200 0.188 0.000 0.947 178 S CB 1.864 65.154 63.200 0.149 0.000 1.053 178 S HN 0.648 nan 8.310 nan 0.000 0.482 179 A N 4.114 127.024 122.820 0.150 0.000 2.251 179 A HA 0.277 4.594 4.320 -0.005 0.000 0.209 179 A C 1.536 179.173 177.584 0.088 0.000 1.187 179 A CA 0.125 52.226 52.037 0.106 0.000 0.823 179 A CB -0.124 18.973 19.000 0.163 0.000 0.846 179 A HN 0.817 nan 8.150 nan 0.000 0.486 180 R N -0.563 119.991 120.500 0.090 0.000 2.362 180 R HA 0.300 4.638 4.340 -0.005 0.000 0.227 180 R C -0.606 175.722 176.300 0.047 0.000 0.905 180 R CA 0.089 56.233 56.100 0.073 0.000 1.067 180 R CB 0.487 30.839 30.300 0.086 0.000 1.078 180 R HN 0.271 nan 8.270 nan 0.000 0.516 181 I N 1.223 121.810 120.570 0.029 0.000 2.608 181 I HA 0.372 4.539 4.170 -0.005 0.000 0.295 181 I C -2.490 173.612 176.117 -0.026 0.000 1.049 181 I CA -3.595 57.705 61.300 -0.000 0.000 1.063 181 I CB 1.700 39.697 38.000 -0.005 0.000 1.248 181 I HN -0.307 nan 8.210 nan 0.000 0.424 182 P HA 0.021 nan 4.420 nan 0.000 0.267 182 P C -0.290 176.981 177.300 -0.049 0.000 1.200 182 P CA -0.087 63.005 63.100 -0.014 0.000 0.772 182 P CB 0.319 32.020 31.700 0.001 0.000 0.855 183 F N 2.542 122.386 119.950 -0.176 0.000 2.623 183 F HA 0.217 4.741 4.527 -0.004 0.000 0.383 183 F C 1.552 177.212 175.800 -0.233 0.000 1.077 183 F CA 1.892 59.737 58.000 -0.257 0.000 1.268 183 F CB -0.418 38.406 39.000 -0.295 0.000 1.053 183 F HN 0.672 nan 8.300 nan 0.000 0.571 184 G N 3.874 111.996 108.800 -1.130 0.000 2.148 184 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.254 184 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.254 184 G C -0.024 174.771 174.900 -0.175 0.000 0.981 184 G CA 0.126 44.745 45.100 -0.801 0.000 0.670 184 G HN 0.665 nan 8.290 nan 0.000 0.528 185 K N 0.260 120.561 120.400 -0.166 0.000 2.292 185 K HA 0.699 5.017 4.320 -0.005 0.000 0.257 185 K C 0.139 176.719 176.600 -0.033 0.000 0.940 185 K CA -0.089 56.168 56.287 -0.050 0.000 0.811 185 K CB 2.088 34.561 32.500 -0.045 0.000 1.120 185 K HN 0.440 nan 8.250 nan 0.000 0.428 186 A N 1.950 124.795 122.820 0.041 0.000 2.301 186 A HA 0.684 5.001 4.320 -0.005 0.000 0.298 186 A C -0.627 177.043 177.584 0.144 0.000 1.185 186 A CA -0.481 51.633 52.037 0.128 0.000 0.830 186 A CB 0.759 19.915 19.000 0.259 0.000 1.112 186 A HN 0.735 nan 8.150 nan 0.000 0.508 187 A N 2.217 125.093 122.820 0.094 0.000 2.343 187 A HA 0.854 5.171 4.320 -0.005 0.000 0.316 187 A C 0.054 177.627 177.584 -0.019 0.000 1.104 187 A CA 0.185 52.230 52.037 0.014 0.000 0.768 187 A CB 1.018 20.003 19.000 -0.025 0.000 1.213 187 A HN 2.249 nan 8.150 nan 0.000 0.456 188 S N 1.683 117.354 115.700 -0.049 0.000 2.727 188 S HA 0.907 5.375 4.470 -0.005 0.000 0.278 188 S C -0.742 173.761 174.600 -0.162 0.000 1.186 188 S CA -0.643 57.372 58.200 -0.309 0.000 0.836 188 S CB 1.443 64.519 63.200 -0.205 0.000 1.186 188 S HN 1.639 nan 8.310 nan 0.000 0.499 189 R N -0.028 120.246 120.500 -0.377 0.000 2.733 189 R HA 0.791 5.128 4.340 -0.005 0.000 0.272 189 R C -1.319 174.499 176.300 -0.804 0.000 1.029 189 R CA -0.902 54.936 56.100 -0.436 0.000 0.888 189 R CB 1.029 31.073 30.300 -0.427 0.000 1.251 189 R HN 1.091 nan 8.270 nan 0.000 0.464 190 A N 0.728 122.836 122.820 -1.186 0.000 2.309 190 A HA 0.671 4.988 4.320 -0.005 0.000 0.298 190 A C 0.878 178.287 177.584 -0.291 0.000 1.165 190 A CA 0.468 52.036 52.037 -0.782 0.000 0.821 190 A CB 0.214 18.777 19.000 -0.727 0.000 1.102 190 A HN 1.484 nan 8.150 nan 0.000 0.500 191 G N 0.791 109.524 108.800 -0.113 0.000 2.512 191 G HA2 -0.052 3.906 3.960 -0.005 0.000 0.254 191 G HA3 -0.052 3.906 3.960 -0.005 0.000 0.254 191 G C 0.662 175.588 174.900 0.043 0.000 1.199 191 G CA 0.340 45.429 45.100 -0.019 0.000 0.941 191 G HN 2.202 nan 8.290 nan 0.000 0.569 192 S N 0.380 116.115 115.700 0.058 0.000 2.596 192 S HA 0.375 4.843 4.470 -0.005 0.000 0.298 192 S C 0.661 175.381 174.600 0.199 0.000 1.255 192 S CA 1.115 59.392 58.200 0.127 0.000 1.083 192 S CB 0.115 63.385 63.200 0.116 0.000 0.837 192 S HN 1.644 nan 8.310 nan 0.000 0.499 193 F N 5.212 125.198 119.950 0.060 0.000 2.347 193 F HA 0.473 4.997 4.527 -0.004 0.000 0.266 193 F C -0.473 175.432 175.800 0.175 0.000 0.884 193 F CA -0.058 57.972 58.000 0.050 0.000 1.123 193 F CB -0.171 38.842 39.000 0.021 0.000 1.098 193 F HN 0.508 nan 8.300 nan 0.000 0.803 194 L N 1.554 122.752 121.223 -0.042 0.000 2.317 194 L HA 0.692 5.030 4.340 -0.005 0.000 0.281 194 L C 0.200 177.007 176.870 -0.105 0.000 1.024 194 L CA -1.143 53.574 54.840 -0.205 0.000 0.810 194 L CB 1.359 43.095 42.059 -0.539 0.000 1.240 194 L HN 0.127 nan 8.230 nan 0.000 0.427 195 A N 1.801 124.419 122.820 -0.336 0.000 2.462 195 A HA 0.537 4.854 4.320 -0.005 0.000 0.243 195 A C 0.614 177.957 177.584 -0.402 0.000 1.076 195 A CA 0.281 51.917 52.037 -0.668 0.000 0.773 195 A CB 0.269 18.606 19.000 -1.106 0.000 1.010 195 A HN 0.833 nan 8.150 nan 0.000 0.493 196 G N -0.502 108.088 108.800 -0.351 0.000 2.588 196 G HA2 0.657 4.614 3.960 -0.005 0.000 0.281 196 G HA3 0.657 4.614 3.960 -0.005 0.000 0.281 196 G C -0.137 174.600 174.900 -0.272 0.000 1.236 196 G CA 0.142 44.990 45.100 -0.419 0.000 0.969 196 G HN 1.907 nan 8.290 nan 0.000 0.504 197 A N -1.227 121.415 122.820 -0.295 0.000 2.540 197 A HA 0.837 5.154 4.320 -0.005 0.000 0.297 197 A C -0.182 177.448 177.584 0.076 0.000 1.056 197 A CA 0.141 52.171 52.037 -0.011 0.000 0.700 197 A CB 1.523 20.480 19.000 -0.071 0.000 1.280 197 A HN 1.885 nan 8.150 nan 0.000 0.398 198 G N -0.310 108.693 108.800 0.338 0.000 2.694 198 G HA2 0.860 4.817 3.960 -0.005 0.000 0.290 198 G HA3 0.860 4.817 3.960 -0.005 0.000 0.290 198 G C -0.782 174.251 174.900 0.222 0.000 1.386 198 G CA 0.036 45.341 45.100 0.342 0.000 0.872 198 G HN 2.017 nan 8.290 nan 0.000 0.475 199 V N -1.935 118.083 119.914 0.174 0.000 3.102 199 V HA 0.967 5.084 4.120 -0.005 0.000 0.312 199 V C -0.844 175.354 176.094 0.172 0.000 1.135 199 V CA -1.276 61.081 62.300 0.096 0.000 1.022 199 V CB 1.379 33.193 31.823 -0.015 0.000 1.056 199 V HN 1.350 nan 8.190 nan 0.000 0.436 200 F N -1.050 118.902 119.950 0.002 0.000 2.631 200 F HA 0.899 5.423 4.527 -0.005 0.000 0.308 200 F C -0.820 174.975 175.800 -0.009 0.000 1.097 200 F CA -0.872 57.126 58.000 -0.005 0.000 0.952 200 F CB 1.970 40.958 39.000 -0.020 0.000 1.307 200 F HN 0.819 nan 8.300 nan 0.000 0.450 201 E N 1.555 121.810 120.200 0.090 0.000 2.256 201 E HA 0.771 5.118 4.350 -0.005 0.000 0.268 201 E C -1.793 174.876 176.600 0.114 0.000 0.877 201 E CA -1.147 55.251 56.400 -0.003 0.000 0.757 201 E CB 2.137 31.824 29.700 -0.023 0.000 1.183 201 E HN 1.100 nan 8.360 nan 0.000 0.418 202 A N 3.075 125.952 122.820 0.096 0.000 2.414 202 A HA 0.635 4.953 4.320 -0.005 0.000 0.306 202 A C -1.366 176.245 177.584 0.045 0.000 1.054 202 A CA -0.616 51.481 52.037 0.101 0.000 0.724 202 A CB 1.796 20.888 19.000 0.153 0.000 1.267 202 A HN 0.348 nan 8.150 nan 0.000 0.418 203 V N 3.905 123.839 119.914 0.034 0.000 2.376 203 V HA 0.329 4.447 4.120 -0.005 0.000 0.287 203 V C -0.771 175.333 176.094 0.016 0.000 1.015 203 V CA -0.405 61.905 62.300 0.017 0.000 0.834 203 V CB 1.238 33.069 31.823 0.012 0.000 1.001 203 V HN 0.691 nan 8.190 nan 0.000 0.428 204 I N 5.207 125.783 120.570 0.010 0.000 2.306 204 I HA 0.411 4.579 4.170 -0.005 0.000 0.288 204 I C 0.543 176.663 176.117 0.005 0.000 1.036 204 I CA 0.062 61.366 61.300 0.007 0.000 1.221 204 I CB 1.185 39.184 38.000 -0.003 0.000 1.385 204 I HN 0.709 nan 8.210 nan 0.000 0.472 205 T N 1.639 116.198 114.554 0.009 0.000 2.863 205 T HA 0.696 5.043 4.350 -0.005 0.000 0.285 205 T C 0.275 174.983 174.700 0.012 0.000 1.009 205 T CA -0.853 61.252 62.100 0.008 0.000 0.989 205 T CB 2.046 70.918 68.868 0.007 0.000 1.004 205 T HN 0.661 nan 8.240 nan 0.000 0.455 206 G N 2.451 111.259 108.800 0.012 0.000 2.361 206 G HA2 0.358 4.315 3.960 -0.005 0.000 0.260 206 G HA3 0.358 4.315 3.960 -0.005 0.000 0.260 206 G C 0.030 174.939 174.900 0.014 0.000 1.261 206 G CA -0.644 44.465 45.100 0.016 0.000 0.897 206 G HN 0.851 nan 8.290 nan 0.000 0.499 218 I N 0.589 121.168 120.570 0.015 0.000 3.419 218 I HA 0.211 4.379 4.170 -0.005 0.000 0.286 218 I C 1.474 177.603 176.117 0.021 0.000 1.268 218 I CA 0.606 61.915 61.300 0.014 0.000 1.414 218 I CB -0.265 37.744 38.000 0.015 0.000 1.074 218 I HN 0.014 nan 8.210 nan 0.000 0.457 219 D N 2.958 123.377 120.400 0.032 0.000 2.133 219 D HA -0.157 4.480 4.640 -0.005 0.000 0.192 219 D C -0.240 176.078 176.300 0.029 0.000 1.001 219 D CA 1.841 55.873 54.000 0.053 0.000 0.844 219 D CB -1.684 39.155 40.800 0.066 0.000 0.944 219 D HN 0.358 nan 8.370 nan 0.000 0.447 220 P HA -0.119 nan 4.420 nan 0.000 0.216 220 P C 1.854 179.141 177.300 -0.021 0.000 1.153 220 P CA 0.807 63.906 63.100 -0.002 0.000 0.858 220 P CB 0.054 31.755 31.700 0.002 0.000 0.789 221 V N -0.765 119.140 119.914 -0.015 0.000 2.358 221 V HA -0.176 3.941 4.120 -0.005 0.000 0.246 221 V C 2.451 178.521 176.094 -0.040 0.000 1.047 221 V CA 1.597 63.883 62.300 -0.022 0.000 1.035 221 V CB -1.220 30.597 31.823 -0.011 0.000 0.658 221 V HN -0.033 nan 8.190 nan 0.000 0.452 222 V N 0.545 120.441 119.914 -0.030 0.000 2.343 222 V HA -0.270 3.847 4.120 -0.005 0.000 0.247 222 V C 2.730 178.709 176.094 -0.190 0.000 1.051 222 V CA 2.127 64.401 62.300 -0.043 0.000 1.036 222 V CB -1.160 30.694 31.823 0.052 0.000 0.654 222 V HN 0.558 nan 8.190 nan 0.000 0.451 223 A N -0.114 122.568 122.820 -0.229 0.000 1.898 223 A HA -0.072 4.245 4.320 -0.005 0.000 0.216 223 A C 2.428 179.875 177.584 -0.229 0.000 1.181 223 A CA 2.001 53.805 52.037 -0.390 0.000 0.620 223 A CB -0.759 18.134 19.000 -0.178 0.000 0.819 223 A HN 0.562 nan 8.150 nan 0.000 0.442 224 A N 0.264 123.012 122.820 -0.120 0.000 1.877 224 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 224 A C 2.554 180.099 177.584 -0.065 0.000 1.186 224 A CA 2.481 54.476 52.037 -0.070 0.000 0.620 224 A CB -1.010 17.966 19.000 -0.041 0.000 0.822 224 A HN 1.048 nan 8.150 nan 0.000 0.443 225 S N -1.125 114.533 115.700 -0.069 0.000 2.428 225 S HA -0.089 4.378 4.470 -0.005 0.000 0.230 225 S C 2.087 176.652 174.600 -0.060 0.000 1.014 225 S CA 1.563 59.733 58.200 -0.049 0.000 0.957 225 S CB -0.514 62.664 63.200 -0.036 0.000 0.784 225 S HN 0.479 nan 8.310 nan 0.000 0.499 226 S N 1.664 117.297 115.700 -0.112 0.000 2.335 226 S HA 0.037 4.504 4.470 -0.005 0.000 0.216 226 S C 1.778 176.332 174.600 -0.077 0.000 1.032 226 S CA 1.282 59.413 58.200 -0.114 0.000 1.000 226 S CB -0.764 62.272 63.200 -0.274 0.000 0.928 226 S HN 0.597 nan 8.310 nan 0.000 0.434 227 I N 1.299 121.812 120.570 -0.095 0.000 2.181 227 I HA -0.242 3.925 4.170 -0.005 0.000 0.247 227 I C 2.266 178.374 176.117 -0.014 0.000 1.081 227 I CA 1.228 62.500 61.300 -0.046 0.000 1.340 227 I CB -0.525 37.455 38.000 -0.034 0.000 1.036 227 I HN 0.204 nan 8.210 nan 0.000 0.417 228 V N 0.988 120.896 119.914 -0.010 0.000 2.219 228 V HA -0.325 3.792 4.120 -0.005 0.000 0.248 228 V C 2.355 178.452 176.094 0.005 0.000 1.053 228 V CA 2.214 64.520 62.300 0.009 0.000 1.009 228 V CB -0.587 31.236 31.823 0.000 0.000 0.636 228 V HN 0.370 nan 8.190 nan 0.000 0.445 229 L N 0.072 121.292 121.223 -0.006 0.000 2.081 229 L HA -0.197 4.140 4.340 -0.005 0.000 0.212 229 L C 2.529 179.396 176.870 -0.004 0.000 1.080 229 L CA 1.851 56.689 54.840 -0.004 0.000 0.754 229 L CB -0.778 41.278 42.059 -0.005 0.000 0.893 229 L HN 0.355 nan 8.230 nan 0.000 0.433 230 S N -0.103 115.592 115.700 -0.009 0.000 2.423 230 S HA -0.069 4.399 4.470 -0.005 0.000 0.231 230 S C 1.943 176.529 174.600 -0.022 0.000 1.014 230 S CA 1.024 59.215 58.200 -0.014 0.000 0.965 230 S CB -0.118 63.073 63.200 -0.015 0.000 0.785 230 S HN 0.326 nan 8.310 nan 0.000 0.495 231 L N 0.988 122.202 121.223 -0.016 0.000 2.202 231 L HA 0.020 4.357 4.340 -0.005 0.000 0.205 231 L C 2.539 179.406 176.870 -0.006 0.000 1.083 231 L CA 0.707 55.533 54.840 -0.024 0.000 0.790 231 L CB -0.423 41.640 42.059 0.007 0.000 0.942 231 L HN 0.288 nan 8.230 nan 0.000 0.452 232 Q N -0.236 119.569 119.800 0.008 0.000 2.291 232 Q HA -0.285 4.052 4.340 -0.005 0.000 0.206 232 Q C 2.006 178.006 176.000 -0.001 0.000 0.976 232 Q CA 1.279 57.088 55.803 0.009 0.000 0.875 232 Q CB -0.112 28.632 28.738 0.010 0.000 0.927 232 Q HN 0.524 nan 8.270 nan 0.000 0.450 233 Q N 1.111 120.907 119.800 -0.007 0.000 2.020 233 Q HA -0.174 4.163 4.340 -0.005 0.000 0.202 233 Q C 2.050 178.042 176.000 -0.014 0.000 0.982 233 Q CA 1.103 56.901 55.803 -0.009 0.000 0.838 233 Q CB -0.111 28.620 28.738 -0.011 0.000 0.899 233 Q HN 0.391 nan 8.270 nan 0.000 0.423 234 L N 0.567 121.775 121.223 -0.025 0.000 2.151 234 L HA -0.175 4.162 4.340 -0.005 0.000 0.215 234 L C 0.902 177.759 176.870 -0.023 0.000 1.084 234 L CA 0.293 55.112 54.840 -0.035 0.000 0.764 234 L CB -0.629 41.393 42.059 -0.062 0.000 0.891 234 L HN 0.076 nan 8.230 nan 0.000 0.435 235 V N -0.348 119.558 119.914 -0.013 0.000 2.763 235 V HA 0.160 4.277 4.120 -0.005 0.000 0.306 235 V C 0.468 176.564 176.094 0.004 0.000 1.059 235 V CA 0.477 62.776 62.300 -0.003 0.000 1.138 235 V CB 1.055 32.880 31.823 0.004 0.000 0.940 235 V HN 0.366 nan 8.190 nan 0.000 0.489 236 S N 4.231 119.939 115.700 0.013 0.000 2.633 236 S HA 0.588 5.055 4.470 -0.005 0.000 0.271 236 S C -1.265 173.353 174.600 0.031 0.000 1.112 236 S CA -0.907 57.303 58.200 0.017 0.000 0.828 236 S CB 1.373 64.580 63.200 0.011 0.000 1.086 236 S HN 0.721 nan 8.310 nan 0.000 0.461 237 R N 1.153 121.670 120.500 0.029 0.000 2.740 237 R HA 0.748 5.086 4.340 -0.005 0.000 0.282 237 R C -1.017 175.299 176.300 0.027 0.000 0.969 237 R CA -0.809 55.312 56.100 0.035 0.000 0.918 237 R CB 1.777 32.097 30.300 0.033 0.000 1.175 237 R HN 0.596 nan 8.270 nan 0.000 0.464 238 E N -0.869 119.348 120.200 0.028 0.000 2.475 238 E HA 0.224 4.572 4.350 -0.005 0.000 0.221 238 E C 0.416 177.024 176.600 0.014 0.000 0.793 238 E CA -0.589 55.823 56.400 0.019 0.000 0.922 238 E CB 0.450 30.162 29.700 0.020 0.000 1.778 238 E HN 0.612 nan 8.360 nan 0.000 0.392 239 T N -2.726 111.833 114.554 0.009 0.000 3.081 239 T HA 0.097 4.445 4.350 -0.005 0.000 0.255 239 T C 0.148 174.847 174.700 -0.003 0.000 1.113 239 T CA 0.177 62.279 62.100 0.004 0.000 1.082 239 T CB 0.030 68.901 68.868 0.004 0.000 0.939 239 T HN 0.201 nan 8.240 nan 0.000 0.506 240 D N 2.227 122.623 120.400 -0.005 0.000 2.344 240 D HA 0.277 4.915 4.640 -0.005 0.000 0.239 240 D C -1.855 174.423 176.300 -0.037 0.000 1.064 240 D CA -2.527 51.459 54.000 -0.023 0.000 0.829 240 D CB 2.436 43.224 40.800 -0.020 0.000 1.129 240 D HN -0.057 nan 8.370 nan 0.000 0.506 241 P HA -0.045 nan 4.420 nan 0.000 0.231 241 P C 1.394 178.551 177.300 -0.238 0.000 1.158 241 P CA 0.399 63.435 63.100 -0.106 0.000 0.763 241 P CB 0.487 32.113 31.700 -0.124 0.000 0.805 242 L N -0.451 120.642 121.223 -0.217 0.000 2.446 242 L HA 0.049 4.386 4.340 -0.005 0.000 0.219 242 L C 1.670 178.577 176.870 0.062 0.000 1.116 242 L CA 0.741 55.440 54.840 -0.235 0.000 0.844 242 L CB -0.424 41.539 42.059 -0.160 0.000 0.970 242 L HN -0.140 nan 8.230 nan 0.000 0.457 243 D N -0.541 119.895 120.400 0.059 0.000 2.355 243 D HA 0.004 4.641 4.640 -0.005 0.000 0.218 243 D C 0.726 177.106 176.300 0.134 0.000 1.004 243 D CA 0.260 54.315 54.000 0.092 0.000 0.880 243 D CB 0.234 41.062 40.800 0.047 0.000 0.911 243 D HN 0.059 nan 8.370 nan 0.000 0.528 244 S N 1.138 116.958 115.700 0.199 0.000 2.544 244 S HA 0.087 4.554 4.470 -0.005 0.000 0.290 244 S C 0.402 175.094 174.600 0.153 0.000 1.276 244 S CA 0.380 58.694 58.200 0.189 0.000 1.075 244 S CB 0.780 64.138 63.200 0.264 0.000 0.849 244 S HN 0.073 nan 8.310 nan 0.000 0.494 245 K N 1.965 122.407 120.400 0.070 0.000 2.468 245 K HA 0.695 5.013 4.320 -0.005 0.000 0.252 245 K C -1.417 175.184 176.600 0.000 0.000 0.932 245 K CA -0.706 55.591 56.287 0.018 0.000 0.794 245 K CB 2.170 34.668 32.500 -0.004 0.000 1.241 245 K HN 0.319 nan 8.250 nan 0.000 0.428 246 V N 1.846 121.748 119.914 -0.019 0.000 3.007 246 V HA 0.521 4.638 4.120 -0.005 0.000 0.311 246 V C -1.123 174.964 176.094 -0.011 0.000 1.120 246 V CA -0.907 61.387 62.300 -0.011 0.000 0.980 246 V CB 2.403 34.223 31.823 -0.005 0.000 1.033 246 V HN 0.482 nan 8.190 nan 0.000 0.429 247 V N 1.806 121.726 119.914 0.009 0.000 2.623 247 V HA 0.569 4.686 4.120 -0.005 0.000 0.304 247 V C -0.409 175.727 176.094 0.070 0.000 1.054 247 V CA -0.334 61.999 62.300 0.055 0.000 0.882 247 V CB 2.325 34.164 31.823 0.026 0.000 1.002 247 V HN 0.947 nan 8.190 nan 0.000 0.424 248 T N 3.984 118.591 114.554 0.088 0.000 2.809 248 T HA 0.504 4.852 4.350 -0.005 0.000 0.284 248 T C -0.376 174.345 174.700 0.035 0.000 0.992 248 T CA -0.386 61.740 62.100 0.044 0.000 0.957 248 T CB 1.657 70.529 68.868 0.008 0.000 0.942 248 T HN 0.332 nan 8.240 nan 0.000 0.439 249 V N 4.021 123.952 119.914 0.029 0.000 2.385 249 V HA 0.284 4.402 4.120 -0.005 0.000 0.269 249 V C 1.136 177.205 176.094 -0.043 0.000 1.043 249 V CA -0.046 62.250 62.300 -0.007 0.000 0.906 249 V CB 1.089 32.930 31.823 0.029 0.000 0.995 249 V HN 1.122 nan 8.190 nan 0.000 0.467 250 S N 3.372 119.020 115.700 -0.086 0.000 2.564 250 S HA 0.233 4.701 4.470 -0.005 0.000 0.231 250 S C 0.597 175.153 174.600 -0.073 0.000 1.067 250 S CA -0.221 57.935 58.200 -0.073 0.000 0.908 250 S CB 0.255 63.406 63.200 -0.081 0.000 0.809 250 S HN 0.566 nan 8.310 nan 0.000 0.491 251 K N 1.172 121.513 120.400 -0.099 0.000 2.244 251 K HA 0.663 4.980 4.320 -0.005 0.000 0.260 251 K C -1.905 174.654 176.600 -0.068 0.000 0.951 251 K CA -0.580 55.658 56.287 -0.082 0.000 0.826 251 K CB 1.758 34.200 32.500 -0.097 0.000 1.108 251 K HN 0.117 nan 8.250 nan 0.000 0.433 252 V N 4.158 124.044 119.914 -0.047 0.000 2.697 252 V HA 0.313 4.431 4.120 -0.005 0.000 0.296 252 V C -1.443 174.635 176.094 -0.027 0.000 1.140 252 V CA -0.923 61.356 62.300 -0.034 0.000 0.921 252 V CB 1.468 33.275 31.823 -0.026 0.000 1.036 252 V HN 1.123 nan 8.190 nan 0.000 0.438 263 D N 0.197 120.597 120.400 -0.001 0.000 2.162 263 D HA 0.007 4.644 4.640 -0.005 0.000 0.203 263 D C 0.566 176.867 176.300 0.001 0.000 0.967 263 D CA 1.176 55.176 54.000 0.001 0.000 0.840 263 D CB 0.402 41.203 40.800 0.001 0.000 0.972 263 D HN 0.455 nan 8.370 nan 0.000 0.482 264 S N -0.393 115.306 115.700 -0.001 0.000 2.541 264 S HA 0.664 5.131 4.470 -0.005 0.000 0.271 264 S C -0.823 173.774 174.600 -0.005 0.000 1.133 264 S CA -0.927 57.272 58.200 -0.002 0.000 0.876 264 S CB 2.033 65.233 63.200 -0.001 0.000 1.105 264 S HN 0.011 nan 8.310 nan 0.000 0.470 265 I N 1.913 122.480 120.570 -0.005 0.000 2.478 265 I HA 0.355 4.522 4.170 -0.005 0.000 0.287 265 I C -0.449 175.663 176.117 -0.008 0.000 1.042 265 I CA -0.459 60.836 61.300 -0.009 0.000 1.067 265 I CB 2.470 40.463 38.000 -0.012 0.000 1.233 265 I HN 0.624 nan 8.210 nan 0.000 0.431 266 T N 7.031 121.577 114.554 -0.013 0.000 2.806 266 T HA 0.585 4.932 4.350 -0.005 0.000 0.290 266 T C -0.097 174.587 174.700 -0.026 0.000 0.966 266 T CA -0.103 61.987 62.100 -0.017 0.000 1.060 266 T CB 0.680 69.535 68.868 -0.023 0.000 0.927 266 T HN 0.278 nan 8.240 nan 0.000 0.485 267 I N 2.829 123.384 120.570 -0.024 0.000 2.420 267 I HA 0.416 4.583 4.170 -0.005 0.000 0.282 267 I C 0.727 176.767 176.117 -0.127 0.000 1.019 267 I CA -0.796 60.480 61.300 -0.041 0.000 1.130 267 I CB 1.555 39.566 38.000 0.017 0.000 1.262 267 I HN 0.668 nan 8.210 nan 0.000 0.454 268 G N 4.043 112.729 108.800 -0.191 0.000 2.322 268 G HA2 0.668 4.625 3.960 -0.005 0.000 0.309 268 G HA3 0.668 4.625 3.960 -0.005 0.000 0.309 268 G C -0.237 174.357 174.900 -0.510 0.000 1.121 268 G CA -0.387 44.511 45.100 -0.336 0.000 0.886 268 G HN 0.723 nan 8.290 nan 0.000 0.447 269 G N 0.248 108.387 108.800 -1.101 0.000 2.680 269 G HA2 0.797 4.755 3.960 -0.005 0.000 0.290 269 G HA3 0.797 4.755 3.960 -0.005 0.000 0.290 269 G C -0.416 174.023 174.900 -0.767 0.000 1.355 269 G CA -0.188 44.263 45.100 -1.082 0.000 0.903 269 G HN 0.984 nan 8.290 nan 0.000 0.474 270 T N -2.208 112.271 114.554 -0.125 0.000 2.916 270 T HA 0.789 5.137 4.350 -0.005 0.000 0.292 270 T C -0.917 173.917 174.700 0.223 0.000 1.064 270 T CA -0.737 61.404 62.100 0.068 0.000 1.011 270 T CB 1.700 70.571 68.868 0.006 0.000 1.152 270 T HN 1.263 nan 8.240 nan 0.000 0.510 271 L N -1.293 120.028 121.223 0.163 0.000 2.506 271 L HA 0.849 5.187 4.340 -0.005 0.000 0.257 271 L C -0.753 176.168 176.870 0.085 0.000 0.964 271 L CA -1.198 53.679 54.840 0.062 0.000 0.836 271 L CB 1.934 43.952 42.059 -0.068 0.000 1.384 271 L HN 0.817 nan 8.230 nan 0.000 0.410 272 R N 1.412 121.927 120.500 0.025 0.000 2.698 272 R HA 1.007 5.344 4.340 -0.005 0.000 0.275 272 R C -1.359 174.941 176.300 -0.000 0.000 1.001 272 R CA -0.965 55.177 56.100 0.070 0.000 0.896 272 R CB 2.560 32.831 30.300 -0.049 0.000 1.218 272 R HN 1.077 nan 8.270 nan 0.000 0.462 273 A N 1.187 124.038 122.820 0.051 0.000 2.605 273 A HA 0.544 4.861 4.320 -0.005 0.000 0.294 273 A C -1.099 176.447 177.584 -0.063 0.000 1.062 273 A CA -0.665 51.383 52.037 0.018 0.000 0.682 273 A CB 0.706 19.770 19.000 0.107 0.000 1.278 273 A HN 0.623 nan 8.150 nan 0.000 0.410 274 F N 0.825 120.820 119.950 0.076 0.000 2.530 274 F HA 0.206 4.730 4.527 -0.005 0.000 0.292 274 F C 1.470 177.300 175.800 0.050 0.000 1.109 274 F CA 1.670 59.695 58.000 0.042 0.000 1.450 274 F CB 0.662 39.681 39.000 0.031 0.000 1.114 274 F HN 0.698 nan 8.300 nan 0.000 0.560 275 T N -3.738 110.965 114.554 0.249 0.000 2.923 275 T HA 0.524 4.871 4.350 -0.005 0.000 0.311 275 T C 0.499 175.280 174.700 0.134 0.000 1.183 275 T CA -0.544 61.655 62.100 0.164 0.000 1.020 275 T CB 1.441 70.389 68.868 0.132 0.000 1.165 275 T HN 0.401 nan 8.240 nan 0.000 0.482 276 G N 0.817 109.685 108.800 0.113 0.000 2.198 276 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.260 276 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.260 276 G C 0.371 175.320 174.900 0.081 0.000 1.025 276 G CA 0.443 45.591 45.100 0.080 0.000 0.769 276 G HN 0.967 nan 8.290 nan 0.000 0.507 277 F N 1.007 120.951 119.950 -0.010 0.000 2.095 277 F HA -0.110 4.414 4.527 -0.004 0.000 0.298 277 F C 2.675 178.460 175.800 -0.025 0.000 1.104 277 F CA 2.775 60.759 58.000 -0.027 0.000 1.232 277 F CB -0.224 38.752 39.000 -0.040 0.000 0.987 277 F HN 0.202 nan 8.300 nan 0.000 0.475 278 T N -0.132 114.529 114.554 0.178 0.000 2.788 278 T HA -0.241 4.106 4.350 -0.005 0.000 0.268 278 T C 1.667 176.343 174.700 -0.042 0.000 1.044 278 T CA 1.751 63.899 62.100 0.080 0.000 1.139 278 T CB -0.265 68.660 68.868 0.096 0.000 0.867 278 T HN 0.296 nan 8.240 nan 0.000 0.454 279 Q N 0.365 120.143 119.800 -0.038 0.000 2.224 279 Q HA 0.099 4.436 4.340 -0.005 0.000 0.203 279 Q C 2.089 178.016 176.000 -0.120 0.000 0.970 279 Q CA 0.642 56.409 55.803 -0.060 0.000 0.865 279 Q CB -0.308 28.412 28.738 -0.030 0.000 0.922 279 Q HN 0.347 nan 8.270 nan 0.000 0.445 280 L N -0.048 121.058 121.223 -0.195 0.000 2.162 280 L HA -0.074 4.264 4.340 -0.005 0.000 0.205 280 L C 1.944 178.619 176.870 -0.324 0.000 1.086 280 L CA 1.622 56.304 54.840 -0.263 0.000 0.778 280 L CB -0.307 41.551 42.059 -0.334 0.000 0.928 280 L HN 0.137 nan 8.230 nan 0.000 0.446 281 Q N -0.852 118.716 119.800 -0.388 0.000 2.061 281 Q HA -0.249 4.088 4.340 -0.005 0.000 0.204 281 Q C 2.170 178.042 176.000 -0.213 0.000 0.984 281 Q CA 1.910 57.526 55.803 -0.312 0.000 0.846 281 Q CB -0.122 28.493 28.738 -0.205 0.000 0.902 281 Q HN 0.526 nan 8.270 nan 0.000 0.421 282 Q N -0.059 119.650 119.800 -0.152 0.000 2.124 282 Q HA -0.104 4.233 4.340 -0.005 0.000 0.202 282 Q C 2.000 177.921 176.000 -0.132 0.000 0.977 282 Q CA 1.060 56.795 55.803 -0.113 0.000 0.850 282 Q CB -0.140 28.555 28.738 -0.072 0.000 0.901 282 Q HN 0.262 nan 8.270 nan 0.000 0.429 283 R N -0.059 120.351 120.500 -0.151 0.000 2.081 283 R HA -0.055 4.282 4.340 -0.005 0.000 0.235 283 R C 2.347 178.532 176.300 -0.193 0.000 1.131 283 R CA 0.824 56.837 56.100 -0.145 0.000 0.960 283 R CB -0.877 29.342 30.300 -0.136 0.000 0.856 283 R HN 0.148 nan 8.270 nan 0.000 0.436 284 V N 1.644 121.389 119.914 -0.282 0.000 2.295 284 V HA -0.271 3.846 4.120 -0.005 0.000 0.246 284 V C 2.596 178.469 176.094 -0.368 0.000 1.049 284 V CA 1.992 64.035 62.300 -0.428 0.000 1.024 284 V CB -0.486 30.910 31.823 -0.711 0.000 0.648 284 V HN 0.346 nan 8.190 nan 0.000 0.447 285 K N 0.363 120.598 120.400 -0.276 0.000 2.002 285 K HA -0.265 4.052 4.320 -0.005 0.000 0.209 285 K C 2.271 178.802 176.600 -0.116 0.000 1.048 285 K CA 2.099 58.285 56.287 -0.170 0.000 0.930 285 K CB -0.283 32.151 32.500 -0.111 0.000 0.714 285 K HN 0.581 nan 8.250 nan 0.000 0.438 286 E N 0.233 120.371 120.200 -0.104 0.000 2.070 286 E HA -0.204 4.144 4.350 -0.005 0.000 0.197 286 E C 1.855 178.416 176.600 -0.066 0.000 1.004 286 E CA 1.717 58.074 56.400 -0.071 0.000 0.805 286 E CB -0.029 29.632 29.700 -0.065 0.000 0.744 286 E HN 0.193 nan 8.360 nan 0.000 0.451 287 V N 1.288 121.149 119.914 -0.089 0.000 2.261 287 V HA -0.281 3.836 4.120 -0.005 0.000 0.246 287 V C 2.480 178.542 176.094 -0.054 0.000 1.047 287 V CA 1.994 64.252 62.300 -0.070 0.000 1.015 287 V CB -0.435 31.333 31.823 -0.092 0.000 0.642 287 V HN 0.362 nan 8.190 nan 0.000 0.446 288 I N -0.168 120.357 120.570 -0.075 0.000 2.208 288 I HA -0.263 3.904 4.170 -0.005 0.000 0.245 288 I C 2.499 178.606 176.117 -0.016 0.000 1.097 288 I CA 1.945 63.221 61.300 -0.040 0.000 1.363 288 I CB -0.696 37.281 38.000 -0.038 0.000 1.051 288 I HN 0.351 nan 8.210 nan 0.000 0.413 289 T N 0.582 115.123 114.554 -0.022 0.000 2.701 289 T HA -0.157 4.190 4.350 -0.005 0.000 0.263 289 T C 1.926 176.631 174.700 0.007 0.000 1.040 289 T CA 1.274 63.370 62.100 -0.006 0.000 1.147 289 T CB -0.139 68.721 68.868 -0.013 0.000 0.865 289 T HN 0.295 nan 8.240 nan 0.000 0.426 290 K N 0.771 121.173 120.400 0.003 0.000 2.057 290 K HA -0.013 4.305 4.320 -0.005 0.000 0.206 290 K C 2.588 179.218 176.600 0.050 0.000 1.050 290 K CA 0.841 57.138 56.287 0.017 0.000 0.935 290 K CB -0.058 32.444 32.500 0.004 0.000 0.715 290 K HN 0.219 nan 8.250 nan 0.000 0.439 291 Q N -0.098 119.731 119.800 0.049 0.000 2.364 291 Q HA -0.066 4.272 4.340 -0.005 0.000 0.207 291 Q C 1.873 177.953 176.000 0.134 0.000 0.970 291 Q CA 1.105 56.965 55.803 0.096 0.000 0.888 291 Q CB 0.118 28.869 28.738 0.022 0.000 0.951 291 Q HN 0.327 nan 8.270 nan 0.000 0.469 292 A N 0.411 123.276 122.820 0.076 0.000 1.911 292 A HA 0.184 4.501 4.320 -0.005 0.000 0.212 292 A C 2.284 179.931 177.584 0.106 0.000 1.189 292 A CA 1.055 53.134 52.037 0.070 0.000 0.639 292 A CB -0.408 18.611 19.000 0.031 0.000 0.839 292 A HN 0.306 nan 8.150 nan 0.000 0.449 293 A N 0.325 123.189 122.820 0.073 0.000 1.877 293 A HA -0.063 4.254 4.320 -0.005 0.000 0.216 293 A C 2.177 179.785 177.584 0.041 0.000 1.186 293 A CA 2.174 54.240 52.037 0.048 0.000 0.620 293 A CB -1.319 17.696 19.000 0.025 0.000 0.822 293 A HN 1.155 nan 8.150 nan 0.000 0.443 294 V N -3.404 116.537 119.914 0.045 0.000 3.241 294 V HA -0.085 4.032 4.120 -0.005 0.000 0.269 294 V C 1.247 177.226 176.094 -0.191 0.000 1.151 294 V CA 2.000 64.263 62.300 -0.061 0.000 1.158 294 V CB -1.484 30.286 31.823 -0.089 0.000 0.764 294 V HN 0.619 nan 8.190 nan 0.000 0.508 295 H N 0.488 119.556 119.070 -0.003 0.000 2.469 295 H HA 0.488 5.041 4.556 -0.005 0.000 0.286 295 H C 0.933 176.260 175.328 -0.001 0.000 1.106 295 H CA -0.288 55.759 56.048 -0.002 0.000 1.055 295 H CB -0.107 29.655 29.762 -0.001 0.000 1.618 295 H HN 0.407 nan 8.280 nan 0.000 0.559 296 R N 0.415 120.950 120.500 0.058 0.000 3.158 296 R HA -0.199 4.138 4.340 -0.005 0.000 0.244 296 R C -1.480 174.850 176.300 0.049 0.000 0.900 296 R CA 0.354 56.477 56.100 0.038 0.000 0.618 296 R CB -1.855 28.457 30.300 0.020 0.000 1.061 296 R HN 0.425 nan 8.270 nan 0.000 0.471 297 C N 0.451 119.784 119.300 0.055 0.000 2.994 297 C HA 0.422 4.879 4.460 -0.005 0.000 0.304 297 C C 0.116 175.124 174.990 0.030 0.000 1.273 297 C CA -0.822 58.222 59.018 0.042 0.000 1.537 297 C CB 2.085 29.853 27.740 0.046 0.000 2.001 297 C HN 0.733 nan 8.230 nan 0.000 0.471 298 N N 0.556 119.269 118.700 0.021 0.000 2.529 298 N HA 0.561 5.298 4.740 -0.005 0.000 0.278 298 N C -0.618 174.902 175.510 0.017 0.000 1.146 298 N CA -0.092 52.968 53.050 0.017 0.000 0.980 298 N CB 0.809 39.304 38.487 0.013 0.000 1.124 298 N HN 0.851 nan 8.380 nan 0.000 0.458 299 A N 1.122 123.951 122.820 0.016 0.000 2.332 299 A HA 0.466 4.783 4.320 -0.005 0.000 0.300 299 A C -0.716 176.879 177.584 0.018 0.000 1.153 299 A CA -0.581 51.466 52.037 0.017 0.000 0.764 299 A CB 1.114 20.123 19.000 0.016 0.000 1.174 299 A HN 0.455 nan 8.150 nan 0.000 0.467 300 S N 2.535 118.248 115.700 0.023 0.000 2.594 300 S HA 0.586 5.054 4.470 -0.005 0.000 0.322 300 S C -0.951 173.673 174.600 0.040 0.000 1.085 300 S CA -0.355 57.860 58.200 0.025 0.000 1.116 300 S CB 0.288 63.500 63.200 0.020 0.000 0.979 300 S HN 0.738 nan 8.310 nan 0.000 0.465 301 V N 5.792 125.732 119.914 0.043 0.000 2.495 301 V HA 0.574 4.691 4.120 -0.005 0.000 0.298 301 V C -0.281 175.854 176.094 0.067 0.000 1.031 301 V CA -0.965 61.378 62.300 0.070 0.000 0.871 301 V CB 1.846 33.699 31.823 0.050 0.000 0.988 301 V HN 0.838 nan 8.190 nan 0.000 0.432 302 N N 3.743 122.499 118.700 0.094 0.000 2.399 302 N HA 0.449 5.186 4.740 -0.005 0.000 0.280 302 N C 0.073 175.655 175.510 0.120 0.000 1.008 302 N CA -0.491 52.607 53.050 0.079 0.000 0.894 302 N CB 2.130 40.649 38.487 0.054 0.000 1.273 302 N HN 0.600 nan 8.380 nan 0.000 0.486 303 L N 1.654 122.940 121.223 0.105 0.000 2.591 303 L HA 0.137 4.474 4.340 -0.005 0.000 0.228 303 L C 0.744 177.684 176.870 0.117 0.000 1.133 303 L CA 0.557 55.477 54.840 0.133 0.000 0.880 303 L CB 0.097 42.213 42.059 0.095 0.000 1.033 303 L HN 0.621 nan 8.230 nan 0.000 0.450 304 T N -2.871 111.732 114.554 0.082 0.000 3.839 304 T HA 0.284 4.632 4.350 -0.005 0.000 0.230 304 T C -2.686 172.038 174.700 0.041 0.000 1.095 304 T CA -1.462 60.676 62.100 0.063 0.000 1.470 304 T CB 0.374 69.273 68.868 0.052 0.000 0.881 304 T HN -0.182 nan 8.240 nan 0.000 0.637 305 P HA 0.186 nan 4.420 nan 0.000 0.267 305 P C 0.000 177.303 177.300 0.004 0.000 1.205 305 P CA 0.302 63.410 63.100 0.014 0.000 0.765 305 P CB 0.311 32.011 31.700 -0.000 0.000 0.828 306 N N 2.322 121.022 118.700 0.001 0.000 2.725 306 N HA -0.205 4.533 4.740 -0.005 0.000 0.249 306 N C 0.940 176.448 175.510 -0.003 0.000 1.103 306 N CA 1.560 54.607 53.050 -0.004 0.000 0.707 306 N CB -1.982 36.499 38.487 -0.010 0.000 1.043 306 N HN 0.917 nan 8.380 nan 0.000 0.553 307 G N -0.358 108.443 108.800 0.001 0.000 2.147 307 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.244 307 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.244 307 G C 0.029 174.930 174.900 0.003 0.000 1.005 307 G CA 0.186 45.285 45.100 -0.002 0.000 0.713 307 G HN 0.364 nan 8.290 nan 0.000 0.515 308 R N 1.183 121.691 120.500 0.013 0.000 2.891 308 R HA 0.249 4.586 4.340 -0.005 0.000 0.248 308 R C 0.566 176.892 176.300 0.044 0.000 1.439 308 R CA -0.149 55.965 56.100 0.024 0.000 1.288 308 R CB 0.048 30.361 30.300 0.021 0.000 1.212 308 R HN 0.647 nan 8.270 nan 0.000 0.605 309 E N 3.534 123.759 120.200 0.041 0.000 2.383 309 E HA 0.111 4.459 4.350 -0.005 0.000 0.264 309 E C -1.766 174.890 176.600 0.093 0.000 1.050 309 E CA -1.433 55.003 56.400 0.061 0.000 0.896 309 E CB 0.520 30.242 29.700 0.036 0.000 0.982 309 E HN 0.258 nan 8.360 nan 0.000 0.424 310 P HA -0.029 nan 4.420 nan 0.000 0.272 310 P C -0.952 176.320 177.300 -0.047 0.000 1.230 310 P CA 0.060 63.179 63.100 0.032 0.000 0.788 310 P CB 0.650 32.396 31.700 0.076 0.000 0.949 311 M N 3.400 122.848 119.600 -0.253 0.000 2.078 311 M HA 0.343 4.821 4.480 -0.005 0.000 0.320 311 M C -2.484 173.430 176.300 -0.644 0.000 0.969 311 M CA -2.690 52.306 55.300 -0.506 0.000 0.929 311 M CB 2.054 34.354 32.600 -0.500 0.000 1.504 311 M HN 0.160 nan 8.290 nan 0.000 0.419 312 P HA 0.271 nan 4.420 nan 0.000 0.271 312 P C -2.851 174.176 177.300 -0.456 0.000 1.233 312 P CA -0.936 61.838 63.100 -0.545 0.000 0.789 312 P CB -0.611 30.889 31.700 -0.333 0.000 0.951 313 P HA 0.081 nan 4.420 nan 0.000 0.269 313 P C -0.194 177.003 177.300 -0.172 0.000 1.215 313 P CA 0.494 63.464 63.100 -0.218 0.000 0.780 313 P CB -0.098 31.558 31.700 -0.073 0.000 0.898 314 T N 1.838 116.303 114.554 -0.149 0.000 2.761 314 T HA 0.272 4.619 4.350 -0.005 0.000 0.296 314 T C -0.059 174.671 174.700 0.051 0.000 0.934 314 T CA -0.129 61.917 62.100 -0.090 0.000 1.091 314 T CB -0.047 68.707 68.868 -0.191 0.000 0.896 314 T HN 0.015 nan 8.240 nan 0.000 0.515 315 V N 5.230 125.185 119.914 0.069 0.000 2.417 315 V HA 0.308 4.425 4.120 -0.005 0.000 0.291 315 V C 0.316 176.493 176.094 0.139 0.000 1.024 315 V CA -1.002 61.359 62.300 0.101 0.000 0.861 315 V CB 1.431 33.288 31.823 0.057 0.000 0.985 315 V HN 0.834 nan 8.190 nan 0.000 0.436 316 N N 4.281 123.070 118.700 0.148 0.000 2.420 316 N HA 0.142 4.880 4.740 -0.005 0.000 0.249 316 N C -0.064 175.536 175.510 0.150 0.000 1.033 316 N CA -0.322 52.832 53.050 0.172 0.000 0.944 316 N CB 0.525 39.091 38.487 0.131 0.000 1.113 316 N HN 0.667 nan 8.380 nan 0.000 0.502 317 N N 2.509 121.303 118.700 0.157 0.000 2.411 317 N HA -0.111 4.626 4.740 -0.005 0.000 0.261 317 N C 1.056 176.663 175.510 0.162 0.000 1.248 317 N CA 0.273 53.396 53.050 0.122 0.000 0.885 317 N CB 0.880 39.420 38.487 0.089 0.000 1.062 317 N HN 0.473 nan 8.380 nan 0.000 0.471 318 K N 3.930 124.409 120.400 0.131 0.000 2.020 318 K HA -0.192 4.125 4.320 -0.005 0.000 0.212 318 K C 0.827 177.553 176.600 0.210 0.000 1.050 318 K CA 1.958 58.349 56.287 0.173 0.000 0.929 318 K CB -0.145 32.424 32.500 0.115 0.000 0.714 318 K HN 0.550 nan 8.250 nan 0.000 0.443 319 D N 0.076 120.567 120.400 0.151 0.000 2.123 319 D HA -0.144 4.493 4.640 -0.005 0.000 0.196 319 D C 1.917 178.314 176.300 0.161 0.000 0.992 319 D CA 1.240 55.324 54.000 0.140 0.000 0.833 319 D CB -0.126 40.753 40.800 0.131 0.000 0.954 319 D HN 0.238 nan 8.370 nan 0.000 0.455 320 L N -0.417 120.900 121.223 0.157 0.000 2.093 320 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 320 L C 2.440 179.288 176.870 -0.037 0.000 1.085 320 L CA 0.888 55.806 54.840 0.130 0.000 0.755 320 L CB -0.526 41.493 42.059 -0.066 0.000 0.904 320 L HN 0.092 nan 8.230 nan 0.000 0.435 321 Y N 1.238 121.452 120.300 -0.144 0.000 2.181 321 Y HA -0.282 4.266 4.550 -0.005 0.000 0.288 321 Y C 2.680 178.584 175.900 0.005 0.000 1.146 321 Y CA 1.793 59.820 58.100 -0.122 0.000 1.164 321 Y CB -0.148 38.385 38.460 0.122 0.000 0.982 321 Y HN -0.029 nan 8.280 nan 0.000 0.515 322 K N 0.005 120.391 120.400 -0.023 0.000 2.057 322 K HA -0.229 4.088 4.320 -0.005 0.000 0.207 322 K C 2.124 178.636 176.600 -0.147 0.000 1.049 322 K CA 2.025 58.221 56.287 -0.153 0.000 0.931 322 K CB -0.136 32.371 32.500 0.011 0.000 0.714 322 K HN 0.524 nan 8.250 nan 0.000 0.440 323 Q N -0.766 119.022 119.800 -0.020 0.000 2.123 323 Q HA -0.144 4.194 4.340 -0.005 0.000 0.199 323 Q C 1.925 177.914 176.000 -0.020 0.000 0.966 323 Q CA 1.317 57.126 55.803 0.009 0.000 0.845 323 Q CB -0.122 28.700 28.738 0.140 0.000 0.907 323 Q HN 0.304 nan 8.270 nan 0.000 0.439 324 F N 1.967 121.819 119.950 -0.164 0.000 2.134 324 F HA -0.183 4.341 4.527 -0.005 0.000 0.299 324 F C 1.945 177.635 175.800 -0.183 0.000 1.097 324 F CA 1.427 59.334 58.000 -0.155 0.000 1.264 324 F CB 0.082 38.931 39.000 -0.251 0.000 1.001 324 F HN -0.158 nan 8.300 nan 0.000 0.479 325 K N 0.271 120.520 120.400 -0.251 0.000 2.113 325 K HA -0.271 4.046 4.320 -0.005 0.000 0.208 325 K C 2.226 178.589 176.600 -0.395 0.000 1.047 325 K CA 1.830 57.833 56.287 -0.475 0.000 0.928 325 K CB -0.280 31.721 32.500 -0.832 0.000 0.716 325 K HN 0.304 nan 8.250 nan 0.000 0.446 326 K N 1.027 121.242 120.400 -0.307 0.000 2.025 326 K HA -0.109 4.208 4.320 -0.005 0.000 0.207 326 K C 1.993 178.453 176.600 -0.233 0.000 1.049 326 K CA 1.044 57.192 56.287 -0.232 0.000 0.933 326 K CB -0.009 32.389 32.500 -0.171 0.000 0.714 326 K HN -0.106 nan 8.250 nan 0.000 0.438 327 V N 1.115 120.866 119.914 -0.272 0.000 2.324 327 V HA -0.257 3.861 4.120 -0.005 0.000 0.250 327 V C 2.348 178.255 176.094 -0.312 0.000 1.060 327 V CA 1.697 63.829 62.300 -0.281 0.000 1.042 327 V CB -0.165 31.466 31.823 -0.321 0.000 0.650 327 V HN 0.211 nan 8.190 nan 0.000 0.450 328 V N -0.481 119.178 119.914 -0.426 0.000 2.379 328 V HA -0.216 3.902 4.120 -0.005 0.000 0.245 328 V C 2.517 178.510 176.094 -0.169 0.000 1.044 328 V CA 2.014 64.120 62.300 -0.322 0.000 1.036 328 V CB -0.708 30.914 31.823 -0.334 0.000 0.664 328 V HN 0.469 nan 8.190 nan 0.000 0.453 329 R N 0.024 120.429 120.500 -0.158 0.000 2.073 329 R HA -0.148 4.190 4.340 -0.005 0.000 0.234 329 R C 2.124 178.366 176.300 -0.096 0.000 1.134 329 R CA 1.761 57.801 56.100 -0.099 0.000 0.952 329 R CB -0.488 29.744 30.300 -0.113 0.000 0.850 329 R HN 0.487 nan 8.270 nan 0.000 0.433 330 D N 0.684 121.014 120.400 -0.117 0.000 2.123 330 D HA -0.161 4.476 4.640 -0.005 0.000 0.196 330 D C 1.799 178.044 176.300 -0.091 0.000 0.992 330 D CA 0.983 54.925 54.000 -0.097 0.000 0.833 330 D CB -0.138 40.600 40.800 -0.103 0.000 0.954 330 D HN 0.048 nan 8.370 nan 0.000 0.455 331 L N 0.088 121.244 121.223 -0.111 0.000 2.013 331 L HA -0.009 4.329 4.340 -0.005 0.000 0.204 331 L C 2.188 178.992 176.870 -0.109 0.000 1.081 331 L CA 1.396 56.170 54.840 -0.110 0.000 0.751 331 L CB -0.610 41.369 42.059 -0.133 0.000 0.901 331 L HN -0.028 nan 8.230 nan 0.000 0.440 332 L N -1.368 119.793 121.223 -0.103 0.000 2.084 332 L HA 0.327 4.664 4.340 -0.005 0.000 0.202 332 L C 0.856 177.704 176.870 -0.036 0.000 1.074 332 L CA 0.530 55.323 54.840 -0.077 0.000 0.757 332 L CB -0.394 41.646 42.059 -0.032 0.000 0.918 332 L HN 0.487 nan 8.230 nan 0.000 0.444 333 G N -1.722 107.063 108.800 -0.024 0.000 2.340 333 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.300 333 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.300 333 G C -0.548 174.355 174.900 0.006 0.000 1.488 333 G CA -0.390 44.705 45.100 -0.008 0.000 0.878 333 G HN -0.028 nan 8.290 nan 0.000 0.618 334 Q N -0.700 119.104 119.800 0.006 0.000 2.439 334 Q HA -0.027 4.310 4.340 -0.005 0.000 0.211 334 Q C 1.336 177.368 176.000 0.054 0.000 0.978 334 Q CA 1.953 57.767 55.803 0.018 0.000 0.897 334 Q CB 0.023 28.765 28.738 0.007 0.000 0.956 334 Q HN 0.714 nan 8.270 nan 0.000 0.483 335 E N -1.226 119.005 120.200 0.051 0.000 2.473 335 E HA 0.107 4.455 4.350 -0.005 0.000 0.204 335 E C 1.499 178.137 176.600 0.062 0.000 0.994 335 E CA 0.368 56.804 56.400 0.060 0.000 0.945 335 E CB 0.423 30.147 29.700 0.040 0.000 0.990 335 E HN 0.344 nan 8.360 nan 0.000 0.493 336 A N 1.688 124.548 122.820 0.067 0.000 2.015 336 A HA -0.100 4.217 4.320 -0.005 0.000 0.219 336 A C 0.929 178.554 177.584 0.069 0.000 1.163 336 A CA 0.251 52.323 52.037 0.058 0.000 0.646 336 A CB -0.556 18.477 19.000 0.055 0.000 0.806 336 A HN 0.307 nan 8.150 nan 0.000 0.448 337 F N 2.148 122.095 119.950 -0.006 0.000 2.518 337 F HA 0.352 4.876 4.527 -0.004 0.000 0.375 337 F C 0.084 175.908 175.800 0.040 0.000 1.097 337 F CA -0.761 57.247 58.000 0.014 0.000 1.108 337 F CB 0.319 39.312 39.000 -0.011 0.000 1.078 337 F HN 0.036 nan 8.300 nan 0.000 0.564 338 V N 4.045 123.564 119.914 -0.658 0.000 2.328 338 V HA 0.352 4.469 4.120 -0.005 0.000 0.278 338 V C -0.166 175.462 176.094 -0.776 0.000 1.021 338 V CA -1.069 60.879 62.300 -0.587 0.000 0.838 338 V CB 0.989 32.672 31.823 -0.234 0.000 0.999 338 V HN 0.696 nan 8.190 nan 0.000 0.447 339 E N 4.244 123.986 120.200 -0.763 0.000 2.328 339 E HA 0.474 4.821 4.350 -0.005 0.000 0.265 339 E C 0.465 176.951 176.600 -0.189 0.000 1.057 339 E CA 0.441 56.616 56.400 -0.374 0.000 0.916 339 E CB 0.747 30.389 29.700 -0.097 0.000 0.993 339 E HN 1.081 nan 8.360 nan 0.000 0.446 340 A N 3.760 126.478 122.820 -0.169 0.000 2.351 340 A HA 0.621 4.938 4.320 -0.005 0.000 0.257 340 A C -0.048 177.519 177.584 -0.028 0.000 1.087 340 A CA 0.054 52.034 52.037 -0.095 0.000 0.798 340 A CB 0.636 19.520 19.000 -0.194 0.000 1.033 340 A HN 0.765 nan 8.150 nan 0.000 0.488 341 A N 2.485 125.354 122.820 0.082 0.000 2.303 341 A HA 0.710 5.028 4.320 -0.005 0.000 0.317 341 A C -2.564 175.111 177.584 0.153 0.000 1.149 341 A CA -1.806 50.268 52.037 0.061 0.000 0.822 341 A CB -0.043 18.978 19.000 0.036 0.000 1.131 341 A HN 0.613 nan 8.150 nan 0.000 0.493 342 P HA 0.216 nan 4.420 nan 0.000 0.265 342 P C -0.837 176.489 177.300 0.045 0.000 1.187 342 P CA 0.276 63.297 63.100 -0.132 0.000 0.766 342 P CB 0.543 31.720 31.700 -0.872 0.000 0.820 343 V N 4.382 124.464 119.914 0.279 0.000 2.656 343 V HA 0.336 4.453 4.120 -0.005 0.000 0.307 343 V C 0.357 176.629 176.094 0.296 0.000 1.051 343 V CA -0.507 61.944 62.300 0.251 0.000 0.893 343 V CB 1.951 33.783 31.823 0.016 0.000 0.999 343 V HN 0.534 nan 8.190 nan 0.000 0.426 344 M N 4.018 123.724 119.600 0.176 0.000 3.652 344 M HA 0.464 4.942 4.480 -0.005 0.000 0.208 344 M C 0.535 176.770 176.300 -0.107 0.000 1.307 344 M CA 0.002 55.243 55.300 -0.098 0.000 1.524 344 M CB -0.525 32.027 32.600 -0.080 0.000 1.067 344 M HN 0.851 nan 8.290 nan 0.000 0.590 345 G N -0.460 108.262 108.800 -0.130 0.000 2.642 345 G HA2 0.607 4.564 3.960 -0.005 0.000 0.291 345 G HA3 0.607 4.564 3.960 -0.005 0.000 0.291 345 G C -1.214 173.588 174.900 -0.164 0.000 1.345 345 G CA -0.624 44.403 45.100 -0.122 0.000 1.043 345 G HN 0.386 nan 8.290 nan 0.000 0.528 346 S N -0.035 115.592 115.700 -0.123 0.000 2.596 346 S HA 0.540 5.008 4.470 -0.005 0.000 0.318 346 S C -1.077 173.450 174.600 -0.122 0.000 1.097 346 S CA -0.398 57.727 58.200 -0.125 0.000 1.080 346 S CB 1.633 64.793 63.200 -0.067 0.000 0.991 346 S HN 0.604 nan 8.310 nan 0.000 0.471 347 E N 2.456 122.531 120.200 -0.207 0.000 2.334 347 E HA 0.223 4.570 4.350 -0.005 0.000 0.280 347 E C -0.427 176.043 176.600 -0.217 0.000 0.899 347 E CA -0.600 55.674 56.400 -0.211 0.000 0.813 347 E CB 0.699 30.122 29.700 -0.463 0.000 1.318 347 E HN 0.458 nan 8.360 nan 0.000 0.399 348 D N 4.066 124.403 120.400 -0.105 0.000 2.371 348 D HA -0.116 4.522 4.640 -0.005 0.000 0.234 348 D C 1.066 177.265 176.300 -0.169 0.000 1.049 348 D CA -0.077 53.847 54.000 -0.127 0.000 0.907 348 D CB -0.390 40.429 40.800 0.032 0.000 0.891 348 D HN 0.438 nan 8.370 nan 0.000 0.531 349 F N 2.218 122.017 119.950 -0.251 0.000 2.250 349 F HA -0.212 4.312 4.527 -0.005 0.000 0.301 349 F C 2.302 177.987 175.800 -0.191 0.000 1.077 349 F CA 1.533 59.453 58.000 -0.133 0.000 1.348 349 F CB -0.237 38.723 39.000 -0.066 0.000 1.040 349 F HN 0.076 nan 8.300 nan 0.000 0.509 350 S N -0.695 114.865 115.700 -0.233 0.000 2.420 350 S HA -0.305 4.163 4.470 -0.005 0.000 0.237 350 S C 1.794 176.177 174.600 -0.362 0.000 1.023 350 S CA 1.355 59.370 58.200 -0.310 0.000 0.991 350 S CB -1.422 61.526 63.200 -0.420 0.000 0.792 350 S HN 0.498 nan 8.310 nan 0.000 0.488 351 Y N 0.593 120.672 120.300 -0.368 0.000 2.574 351 Y HA 0.171 4.718 4.550 -0.005 0.000 0.294 351 Y C 1.499 177.209 175.900 -0.315 0.000 1.142 351 Y CA 0.028 57.910 58.100 -0.363 0.000 1.314 351 Y CB -0.506 37.693 38.460 -0.436 0.000 0.991 351 Y HN 0.285 nan 8.280 nan 0.000 0.555 352 F N -1.565 118.251 119.950 -0.222 0.000 2.343 352 F HA 0.241 4.766 4.527 -0.004 0.000 0.286 352 F C 2.289 177.901 175.800 -0.314 0.000 1.057 352 F CA 0.327 58.129 58.000 -0.329 0.000 1.365 352 F CB -1.151 37.482 39.000 -0.611 0.000 1.114 352 F HN -0.138 nan 8.300 nan 0.000 0.545 353 A N 0.368 123.075 122.820 -0.189 0.000 2.239 353 A HA -0.061 4.256 4.320 -0.005 0.000 0.209 353 A C 1.705 179.274 177.584 -0.025 0.000 1.171 353 A CA 1.333 53.324 52.037 -0.077 0.000 0.768 353 A CB -1.007 18.019 19.000 0.043 0.000 0.790 353 A HN 0.538 nan 8.150 nan 0.000 0.478 354 E N -2.343 117.836 120.200 -0.035 0.000 2.340 354 E HA 0.024 4.371 4.350 -0.005 0.000 0.198 354 E C 1.361 177.965 176.600 0.008 0.000 0.961 354 E CA 1.143 57.532 56.400 -0.018 0.000 0.905 354 E CB -0.435 29.240 29.700 -0.042 0.000 0.884 354 E HN 0.189 nan 8.360 nan 0.000 0.491 355 T N 1.019 115.586 114.554 0.022 0.000 3.044 355 T HA 0.248 4.595 4.350 -0.005 0.000 0.255 355 T C 0.778 175.496 174.700 0.030 0.000 1.073 355 T CA 0.732 62.854 62.100 0.036 0.000 1.125 355 T CB -0.260 68.644 68.868 0.060 0.000 0.908 355 T HN 0.341 nan 8.240 nan 0.000 0.480 356 I N -2.347 118.233 120.570 0.016 0.000 3.006 356 I HA 0.567 4.735 4.170 -0.005 0.000 0.306 356 I C -3.325 172.789 176.117 -0.005 0.000 1.250 356 I CA -3.422 57.884 61.300 0.009 0.000 0.996 356 I CB 2.002 39.999 38.000 -0.005 0.000 1.261 356 I HN -0.371 nan 8.210 nan 0.000 0.442 357 P HA 0.177 nan 4.420 nan 0.000 0.261 357 P C -0.332 176.937 177.300 -0.052 0.000 1.183 357 P CA 0.430 63.529 63.100 -0.001 0.000 0.761 357 P CB 0.418 32.130 31.700 0.020 0.000 0.785 358 G N 1.752 110.550 108.800 -0.003 0.000 2.533 358 G HA2 0.551 4.509 3.960 -0.005 0.000 0.304 358 G HA3 0.551 4.509 3.960 -0.005 0.000 0.304 358 G C -1.937 173.047 174.900 0.140 0.000 1.263 358 G CA -0.336 44.795 45.100 0.051 0.000 0.964 358 G HN 0.498 nan 8.290 nan 0.000 0.479 359 H N -0.006 119.080 119.070 0.028 0.000 3.018 359 H HA 0.557 5.110 4.556 -0.004 0.000 0.334 359 H C -2.138 173.186 175.328 -0.007 0.000 0.983 359 H CA -0.812 55.206 56.048 -0.049 0.000 1.363 359 H CB 1.261 30.830 29.762 -0.322 0.000 1.668 359 H HN 0.374 nan 8.280 nan 0.000 0.513 360 F N 4.746 124.344 119.950 -0.585 0.000 2.467 360 F HA 0.601 5.125 4.527 -0.005 0.000 0.336 360 F C -0.735 174.764 175.800 -0.502 0.000 1.123 360 F CA -0.220 57.417 58.000 -0.604 0.000 0.964 360 F CB 1.294 40.031 39.000 -0.439 0.000 1.136 360 F HN 0.574 nan 8.300 nan 0.000 0.447 361 S N 5.974 121.112 115.700 -0.935 0.000 2.599 361 S HA 0.780 5.247 4.470 -0.005 0.000 0.287 361 S C -1.259 173.040 174.600 -0.503 0.000 1.105 361 S CA -0.985 56.869 58.200 -0.576 0.000 0.899 361 S CB 1.734 64.581 63.200 -0.588 0.000 1.100 361 S HN 0.674 nan 8.310 nan 0.000 0.482 362 L N 1.083 122.217 121.223 -0.148 0.000 2.387 362 L HA 0.681 5.019 4.340 -0.005 0.000 0.266 362 L C -0.996 175.853 176.870 -0.035 0.000 1.059 362 L CA -1.168 53.642 54.840 -0.049 0.000 0.801 362 L CB 1.312 43.426 42.059 0.092 0.000 1.223 362 L HN 0.639 nan 8.230 nan 0.000 0.456 363 L N 0.744 121.953 121.223 -0.024 0.000 2.406 363 L HA 0.625 4.962 4.340 -0.005 0.000 0.272 363 L C -0.004 176.809 176.870 -0.095 0.000 0.980 363 L CA -0.037 54.765 54.840 -0.063 0.000 0.831 363 L CB 1.510 43.520 42.059 -0.082 0.000 1.253 363 L HN 0.538 nan 8.230 nan 0.000 0.406 364 G N 4.458 113.160 108.800 -0.164 0.000 2.442 364 G HA2 0.430 4.387 3.960 -0.005 0.000 0.249 364 G HA3 0.430 4.387 3.960 -0.005 0.000 0.249 364 G C 0.143 174.838 174.900 -0.342 0.000 1.263 364 G CA -0.297 44.684 45.100 -0.198 0.000 0.846 364 G HN 0.784 nan 8.290 nan 0.000 0.555 365 M N 0.075 119.540 119.600 -0.226 0.000 2.180 365 M HA 0.153 4.630 4.480 -0.005 0.000 0.289 365 M C 0.886 176.936 176.300 -0.417 0.000 1.089 365 M CA -0.325 54.813 55.300 -0.270 0.000 1.120 365 M CB 0.414 32.827 32.600 -0.312 0.000 1.864 365 M HN 0.477 nan 8.290 nan 0.000 0.636 366 Q N 3.276 122.939 119.800 -0.230 0.000 2.333 366 Q HA -0.011 4.326 4.340 -0.005 0.000 0.299 366 Q C -0.520 175.433 176.000 -0.078 0.000 1.067 366 Q CA 0.903 56.627 55.803 -0.132 0.000 0.943 366 Q CB 0.476 29.213 28.738 -0.003 0.000 1.233 366 Q HN 0.352 nan 8.270 nan 0.000 0.401 367 D N 1.366 121.788 120.400 0.037 0.000 2.564 367 D HA 0.149 4.787 4.640 -0.005 0.000 0.273 367 D C 0.237 176.569 176.300 0.053 0.000 1.192 367 D CA -0.354 53.676 54.000 0.051 0.000 1.080 367 D CB 0.297 41.180 40.800 0.137 0.000 1.160 367 D HN 0.432 nan 8.370 nan 0.000 0.607 368 E N -0.900 119.321 120.200 0.034 0.000 2.153 368 E HA -0.084 4.263 4.350 -0.005 0.000 0.194 368 E C 1.341 177.958 176.600 0.029 0.000 0.988 368 E CA 1.787 58.202 56.400 0.026 0.000 0.811 368 E CB -0.544 29.164 29.700 0.013 0.000 0.746 368 E HN 0.726 nan 8.360 nan 0.000 0.466 369 T N -2.290 112.285 114.554 0.034 0.000 3.214 369 T HA 0.206 4.553 4.350 -0.005 0.000 0.264 369 T C -0.035 174.687 174.700 0.037 0.000 1.012 369 T CA -0.238 61.878 62.100 0.027 0.000 0.901 369 T CB -0.421 68.454 68.868 0.012 0.000 1.070 369 T HN -0.024 nan 8.240 nan 0.000 0.561 370 N N 0.662 119.399 118.700 0.062 0.000 2.740 370 N HA -0.141 4.596 4.740 -0.005 0.000 0.248 370 N C 1.112 176.662 175.510 0.067 0.000 1.062 370 N CA 0.704 53.801 53.050 0.077 0.000 0.704 370 N CB -1.292 37.227 38.487 0.054 0.000 0.968 370 N HN 0.662 nan 8.380 nan 0.000 0.547 371 G N -1.582 107.256 108.800 0.064 0.000 2.511 371 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.217 371 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.217 371 G C 0.119 174.944 174.900 -0.125 0.000 1.133 371 G CA 0.147 45.217 45.100 -0.050 0.000 0.792 371 G HN 0.433 nan 8.290 nan 0.000 0.539 372 Y N 1.417 121.677 120.300 -0.066 0.000 2.496 372 Y HA 0.458 5.006 4.550 -0.004 0.000 0.334 372 Y C 0.934 176.798 175.900 -0.061 0.000 1.080 372 Y CA -0.788 57.253 58.100 -0.098 0.000 1.355 372 Y CB 0.686 39.086 38.460 -0.101 0.000 1.193 372 Y HN 0.181 nan 8.280 nan 0.000 0.523 373 A N 3.015 125.836 122.820 0.002 0.000 2.407 373 A HA 0.378 4.696 4.320 -0.005 0.000 0.248 373 A C 0.312 177.990 177.584 0.157 0.000 1.082 373 A CA -0.478 51.596 52.037 0.062 0.000 0.785 373 A CB -0.151 18.879 19.000 0.050 0.000 1.020 373 A HN 0.811 nan 8.150 nan 0.000 0.489 374 S N 2.248 118.053 115.700 0.174 0.000 2.568 374 S HA 0.345 4.812 4.470 -0.005 0.000 0.282 374 S C 0.614 175.413 174.600 0.331 0.000 1.338 374 S CA -0.124 58.209 58.200 0.222 0.000 1.045 374 S CB 0.163 63.459 63.200 0.161 0.000 0.873 374 S HN 1.640 nan 8.310 nan 0.000 0.516 375 S N 1.284 117.194 115.700 0.349 0.000 2.569 375 S HA 0.080 4.547 4.470 -0.005 0.000 0.274 375 S C 0.330 174.997 174.600 0.110 0.000 1.353 375 S CA -0.069 58.233 58.200 0.169 0.000 1.023 375 S CB -0.486 62.733 63.200 0.030 0.000 0.876 375 S HN 0.978 nan 8.310 nan 0.000 0.540 376 H N -1.920 117.111 119.070 -0.065 0.000 2.969 376 H HA -0.129 4.424 4.556 -0.005 0.000 0.269 376 H C 0.053 175.389 175.328 0.013 0.000 1.230 376 H CA 1.038 57.062 56.048 -0.041 0.000 1.123 376 H CB -1.776 27.976 29.762 -0.017 0.000 1.289 376 H HN 0.836 nan 8.280 nan 0.000 0.364 377 S N -0.452 115.335 115.700 0.145 0.000 2.568 377 S HA 0.518 4.985 4.470 -0.005 0.000 0.293 377 S C -1.882 172.793 174.600 0.125 0.000 1.089 377 S CA -1.230 57.049 58.200 0.133 0.000 0.945 377 S CB 2.362 65.647 63.200 0.141 0.000 1.077 377 S HN -0.160 nan 8.310 nan 0.000 0.485 378 P HA 0.017 nan 4.420 nan 0.000 0.221 378 P C 0.802 178.167 177.300 0.108 0.000 1.145 378 P CA 0.707 63.858 63.100 0.086 0.000 0.795 378 P CB 0.161 31.897 31.700 0.059 0.000 0.775 379 L N -3.405 117.881 121.223 0.105 0.000 2.640 379 L HA 0.151 4.488 4.340 -0.005 0.000 0.230 379 L C 0.732 177.650 176.870 0.080 0.000 1.123 379 L CA -0.400 54.482 54.840 0.071 0.000 0.900 379 L CB -1.390 40.683 42.059 0.023 0.000 1.146 379 L HN 0.054 nan 8.230 nan 0.000 0.484 380 Y N 2.728 123.046 120.300 0.031 0.000 3.149 380 Y HA -0.139 4.408 4.550 -0.005 0.000 0.347 380 Y C 0.725 176.639 175.900 0.023 0.000 1.272 380 Y CA 0.921 59.048 58.100 0.044 0.000 1.539 380 Y CB 0.265 38.761 38.460 0.060 0.000 1.244 380 Y HN 0.135 nan 8.280 nan 0.000 0.636 381 R N 6.922 126.906 120.500 -0.861 0.000 2.508 381 R HA 0.442 4.780 4.340 -0.005 0.000 0.283 381 R C -1.767 174.240 176.300 -0.489 0.000 1.120 381 R CA -0.626 55.107 56.100 -0.612 0.000 0.958 381 R CB 0.779 30.802 30.300 -0.460 0.000 1.215 381 R HN 0.815 nan 8.270 nan 0.000 0.427 382 I N 2.958 123.319 120.570 -0.348 0.000 2.472 382 I HA 0.147 4.315 4.170 -0.005 0.000 0.290 382 I C 0.277 176.442 176.117 0.080 0.000 1.016 382 I CA -0.656 60.586 61.300 -0.096 0.000 1.348 382 I CB 1.221 39.223 38.000 0.003 0.000 1.417 382 I HN 0.491 nan 8.210 nan 0.000 0.521 383 N N 5.346 124.143 118.700 0.162 0.000 2.401 383 N HA 0.020 4.757 4.740 -0.005 0.000 0.255 383 N C 0.692 176.311 175.510 0.181 0.000 1.110 383 N CA 0.226 53.410 53.050 0.224 0.000 0.949 383 N CB 0.721 39.273 38.487 0.109 0.000 1.110 383 N HN 0.538 nan 8.380 nan 0.000 0.490 384 E N 1.652 121.933 120.200 0.135 0.000 2.393 384 E HA -0.163 4.185 4.350 -0.005 0.000 0.201 384 E C -0.134 176.689 176.600 0.372 0.000 1.025 384 E CA 0.769 57.277 56.400 0.180 0.000 0.856 384 E CB 0.257 30.023 29.700 0.110 0.000 0.771 384 E HN 0.621 nan 8.360 nan 0.000 0.526 385 D N 0.110 120.724 120.400 0.357 0.000 2.324 385 D HA -0.042 4.595 4.640 -0.005 0.000 0.235 385 D C 1.296 177.825 176.300 0.382 0.000 1.095 385 D CA 0.181 54.401 54.000 0.368 0.000 0.871 385 D CB 0.778 41.681 40.800 0.171 0.000 0.906 385 D HN 0.055 nan 8.370 nan 0.000 0.522 386 V N 0.261 120.345 119.914 0.284 0.000 3.354 386 V HA -0.019 4.098 4.120 -0.005 0.000 0.258 386 V C 2.118 178.292 176.094 0.134 0.000 1.159 386 V CA 0.371 62.648 62.300 -0.037 0.000 1.125 386 V CB 0.003 31.709 31.823 -0.194 0.000 0.774 386 V HN 0.126 nan 8.190 nan 0.000 0.464 387 L N 0.816 122.195 121.223 0.259 0.000 2.013 387 L HA -0.123 4.214 4.340 -0.005 0.000 0.212 387 L C -0.059 176.988 176.870 0.295 0.000 1.073 387 L CA 1.949 56.948 54.840 0.266 0.000 0.753 387 L CB -2.054 40.177 42.059 0.287 0.000 0.890 387 L HN 0.345 nan 8.230 nan 0.000 0.432 388 P HA -0.159 nan 4.420 nan 0.000 0.218 388 P C 1.207 178.638 177.300 0.219 0.000 1.149 388 P CA 1.236 64.499 63.100 0.272 0.000 0.817 388 P CB -0.025 31.790 31.700 0.191 0.000 0.785 389 Y N -0.110 120.202 120.300 0.020 0.000 2.114 389 Y HA -0.104 4.444 4.550 -0.004 0.000 0.284 389 Y C 2.743 178.621 175.900 -0.037 0.000 1.143 389 Y CA 1.927 60.002 58.100 -0.040 0.000 1.135 389 Y CB -1.623 36.756 38.460 -0.134 0.000 0.980 389 Y HN -0.051 nan 8.280 nan 0.000 0.499 390 G N -0.982 107.905 108.800 0.144 0.000 2.403 390 G HA2 -0.127 3.831 3.960 -0.005 0.000 0.216 390 G HA3 -0.127 3.831 3.960 -0.005 0.000 0.216 390 G C 1.904 176.847 174.900 0.071 0.000 1.154 390 G CA 0.834 45.947 45.100 0.022 0.000 0.784 390 G HN 0.477 nan 8.290 nan 0.000 0.538 391 A N 1.336 124.261 122.820 0.175 0.000 1.877 391 A HA 0.225 4.543 4.320 -0.005 0.000 0.216 391 A C 2.816 180.503 177.584 0.171 0.000 1.186 391 A CA 2.370 54.542 52.037 0.224 0.000 0.620 391 A CB -0.848 18.293 19.000 0.235 0.000 0.822 391 A HN 0.736 nan 8.150 nan 0.000 0.443 392 A N -0.208 122.679 122.820 0.113 0.000 1.873 392 A HA -0.045 4.272 4.320 -0.005 0.000 0.215 392 A C 2.132 179.732 177.584 0.026 0.000 1.186 392 A CA 1.474 53.548 52.037 0.061 0.000 0.616 392 A CB -0.617 18.391 19.000 0.013 0.000 0.823 392 A HN 0.490 nan 8.150 nan 0.000 0.442 393 I N -1.249 119.321 120.570 0.001 0.000 2.226 393 I HA -0.267 3.900 4.170 -0.005 0.000 0.245 393 I C 2.566 178.686 176.117 0.004 0.000 1.100 393 I CA 1.326 62.599 61.300 -0.045 0.000 1.374 393 I CB -0.521 37.443 38.000 -0.060 0.000 1.057 393 I HN 0.382 nan 8.210 nan 0.000 0.413 394 H N 0.820 119.905 119.070 0.025 0.000 2.267 394 H HA -0.138 4.415 4.556 -0.005 0.000 0.297 394 H C 2.342 177.661 175.328 -0.016 0.000 1.080 394 H CA 1.814 57.870 56.048 0.014 0.000 1.278 394 H CB -0.481 29.300 29.762 0.031 0.000 1.365 394 H HN 0.349 nan 8.280 nan 0.000 0.489 395 A N 0.302 123.216 122.820 0.157 0.000 1.851 395 A HA -0.239 4.078 4.320 -0.005 0.000 0.216 395 A C 2.812 180.408 177.584 0.021 0.000 1.195 395 A CA 2.696 54.779 52.037 0.076 0.000 0.622 395 A CB -1.144 17.900 19.000 0.073 0.000 0.831 395 A HN 0.499 nan 8.150 nan 0.000 0.444 396 S N -1.205 114.492 115.700 -0.006 0.000 2.359 396 S HA -0.277 4.190 4.470 -0.005 0.000 0.223 396 S C 2.053 176.602 174.600 -0.086 0.000 1.039 396 S CA 2.363 60.532 58.200 -0.052 0.000 1.042 396 S CB -0.454 62.700 63.200 -0.077 0.000 0.915 396 S HN 0.412 nan 8.310 nan 0.000 0.439 397 M N 1.858 121.379 119.600 -0.130 0.000 2.144 397 M HA -0.005 4.472 4.480 -0.005 0.000 0.260 397 M C 2.094 178.243 176.300 -0.252 0.000 1.067 397 M CA 1.767 56.906 55.300 -0.269 0.000 1.095 397 M CB -1.061 31.290 32.600 -0.415 0.000 1.365 397 M HN 0.477 nan 8.290 nan 0.000 0.406 398 A N -1.558 121.184 122.820 -0.129 0.000 1.930 398 A HA -0.052 4.265 4.320 -0.005 0.000 0.217 398 A C 2.159 179.777 177.584 0.057 0.000 1.175 398 A CA 1.697 53.722 52.037 -0.019 0.000 0.627 398 A CB -0.965 18.050 19.000 0.025 0.000 0.815 398 A HN 0.355 nan 8.150 nan 0.000 0.443 399 V N -0.023 119.901 119.914 0.017 0.000 2.255 399 V HA -0.228 3.890 4.120 -0.005 0.000 0.243 399 V C 2.709 178.811 176.094 0.012 0.000 1.038 399 V CA 1.906 64.217 62.300 0.019 0.000 1.008 399 V CB -0.806 31.011 31.823 -0.010 0.000 0.645 399 V HN 0.521 nan 8.190 nan 0.000 0.449 400 Q N -0.771 119.019 119.800 -0.016 0.000 2.096 400 Q HA -0.255 4.082 4.340 -0.005 0.000 0.204 400 Q C 2.058 178.060 176.000 0.003 0.000 0.982 400 Q CA 2.208 57.995 55.803 -0.027 0.000 0.850 400 Q CB -0.725 27.979 28.738 -0.056 0.000 0.901 400 Q HN 0.783 nan 8.270 nan 0.000 0.422 401 Y N 1.439 121.710 120.300 -0.049 0.000 2.030 401 Y HA -0.259 4.289 4.550 -0.003 0.000 0.274 401 Y C 2.237 178.153 175.900 0.028 0.000 1.153 401 Y CA 1.739 59.851 58.100 0.020 0.000 1.115 401 Y CB -0.562 37.938 38.460 0.068 0.000 0.969 401 Y HN 0.008 nan 8.280 nan 0.000 0.488 402 L N 0.370 121.652 121.223 0.098 0.000 2.042 402 L HA -0.273 4.065 4.340 -0.005 0.000 0.210 402 L C 2.431 179.259 176.870 -0.070 0.000 1.076 402 L CA 2.053 56.901 54.840 0.013 0.000 0.749 402 L CB -0.625 41.491 42.059 0.095 0.000 0.893 402 L HN 0.179 nan 8.230 nan 0.000 0.432 403 K N -0.099 120.272 120.400 -0.049 0.000 2.555 403 K HA -0.164 4.154 4.320 -0.005 0.000 0.193 403 K C 1.700 178.246 176.600 -0.089 0.000 1.032 403 K CA 0.672 56.923 56.287 -0.060 0.000 1.004 403 K CB 0.238 32.709 32.500 -0.048 0.000 0.804 403 K HN 0.340 nan 8.250 nan 0.000 0.496 404 E N -0.415 119.701 120.200 -0.139 0.000 2.288 404 E HA -0.073 4.274 4.350 -0.005 0.000 0.200 404 E C 1.589 178.076 176.600 -0.189 0.000 0.880 404 E CA 0.087 56.394 56.400 -0.154 0.000 0.971 404 E CB 0.163 29.763 29.700 -0.166 0.000 0.954 404 E HN -0.011 nan 8.360 nan 0.000 0.489 405 K N 1.062 121.283 120.400 -0.297 0.000 2.160 405 K HA -0.064 4.254 4.320 -0.005 0.000 0.206 405 K C 1.475 177.994 176.600 -0.135 0.000 1.047 405 K CA 1.598 57.728 56.287 -0.261 0.000 0.930 405 K CB -0.273 32.028 32.500 -0.333 0.000 0.720 405 K HN 0.157 nan 8.250 nan 0.000 0.450 406 A N 0.205 122.958 122.820 -0.111 0.000 2.251 406 A HA 0.131 4.448 4.320 -0.005 0.000 0.209 406 A C 0.820 178.366 177.584 -0.063 0.000 1.187 406 A CA 0.403 52.397 52.037 -0.072 0.000 0.823 406 A CB -0.589 18.377 19.000 -0.057 0.000 0.846 406 A HN 0.456 nan 8.150 nan 0.000 0.486 407 S N 0.000 115.657 115.700 -0.072 0.000 2.498 407 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 407 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 407 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 407 S HN 0.000 nan 8.310 nan 0.000 0.517