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 2wi2_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.620 176.600 0.034 0.000 1.382 16 E CA 0.000 56.414 56.400 0.024 0.000 0.976 16 E CB 0.000 29.705 29.700 0.008 0.000 0.812 17 V N 2.817 122.735 119.914 0.007 0.000 2.370 17 V HA 0.584 4.703 4.120 -0.000 0.000 0.283 17 V C -0.495 175.570 176.094 -0.049 0.000 1.023 17 V CA -0.560 61.740 62.300 0.001 0.000 0.857 17 V CB 0.928 32.740 31.823 -0.017 0.000 0.985 17 V HN 0.518 nan 8.190 nan 0.000 0.443 18 E N 2.407 122.584 120.200 -0.039 0.000 2.216 18 E HA 0.536 4.886 4.350 -0.000 0.000 0.279 18 E C -0.622 175.808 176.600 -0.284 0.000 0.997 18 E CA -0.483 55.800 56.400 -0.194 0.000 0.817 18 E CB 1.790 31.393 29.700 -0.161 0.000 1.096 18 E HN 0.636 nan 8.360 nan 0.000 0.393 19 T N 2.892 117.155 114.554 -0.486 0.000 2.797 19 T HA 0.500 4.850 4.350 -0.000 0.000 0.279 19 T C -0.894 173.318 174.700 -0.813 0.000 0.991 19 T CA -0.508 61.300 62.100 -0.486 0.000 0.979 19 T CB 0.333 69.006 68.868 -0.326 0.000 0.943 19 T HN 0.203 nan 8.240 nan 0.000 0.444 20 F N 1.046 120.528 119.950 -0.780 0.000 2.561 20 F HA 0.711 5.238 4.527 -0.000 0.000 0.321 20 F C 0.430 175.739 175.800 -0.820 0.000 1.065 20 F CA -1.275 56.214 58.000 -0.852 0.000 0.934 20 F CB 1.366 39.592 39.000 -1.291 0.000 1.215 20 F HN 0.603 nan 8.300 nan 0.000 0.471 21 A N 1.674 124.332 122.820 -0.269 0.000 2.327 21 A HA 0.626 4.946 4.320 -0.000 0.000 0.283 21 A C -0.905 176.666 177.584 -0.021 0.000 1.127 21 A CA -0.383 51.565 52.037 -0.148 0.000 0.810 21 A CB -0.028 18.957 19.000 -0.025 0.000 1.066 21 A HN 0.512 nan 8.150 nan 0.000 0.492 22 F N 0.954 121.068 119.950 0.273 0.000 2.506 22 F HA 0.165 4.692 4.527 -0.000 0.000 0.351 22 F C 1.379 177.290 175.800 0.185 0.000 1.136 22 F CA 0.649 58.854 58.000 0.342 0.000 1.298 22 F CB 0.516 39.662 39.000 0.243 0.000 1.145 22 F HN 0.637 nan 8.300 nan 0.000 0.593 23 Q N 1.354 121.371 119.800 0.361 0.000 2.479 23 Q HA 0.189 4.529 4.340 -0.000 0.000 0.267 23 Q C 1.156 177.251 176.000 0.158 0.000 1.071 23 Q CA 0.250 56.174 55.803 0.202 0.000 0.935 23 Q CB 0.409 29.232 28.738 0.143 0.000 1.295 23 Q HN 0.813 nan 8.270 nan 0.000 0.476 24 A N 1.972 124.849 122.820 0.094 0.000 1.933 24 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 24 A C 1.667 179.260 177.584 0.016 0.000 1.175 24 A CA 1.825 53.896 52.037 0.057 0.000 0.628 24 A CB -0.333 18.689 19.000 0.036 0.000 0.814 24 A HN 0.811 nan 8.150 nan 0.000 0.444 25 E N -0.161 120.040 120.200 0.002 0.000 2.106 25 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 25 E C 1.661 178.200 176.600 -0.101 0.000 0.984 25 E CA 1.068 57.443 56.400 -0.042 0.000 0.806 25 E CB -0.367 29.314 29.700 -0.033 0.000 0.750 25 E HN 0.595 nan 8.360 nan 0.000 0.458 26 I N 1.105 121.610 120.570 -0.109 0.000 2.252 26 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 26 I C 2.213 178.134 176.117 -0.326 0.000 1.102 26 I CA 1.288 62.415 61.300 -0.289 0.000 1.385 26 I CB -1.039 36.816 38.000 -0.242 0.000 1.064 26 I HN 0.064 nan 8.210 nan 0.000 0.414 27 A N -0.168 122.571 122.820 -0.135 0.000 1.917 27 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 27 A C 2.289 179.791 177.584 -0.138 0.000 1.182 27 A CA 1.965 53.932 52.037 -0.117 0.000 0.633 27 A CB -0.790 18.252 19.000 0.069 0.000 0.819 27 A HN 0.525 nan 8.150 nan 0.000 0.448 28 Q N -1.189 118.548 119.800 -0.105 0.000 2.050 28 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 28 Q C 2.135 178.053 176.000 -0.136 0.000 0.980 28 Q CA 1.544 57.286 55.803 -0.102 0.000 0.840 28 Q CB -0.379 28.309 28.738 -0.084 0.000 0.898 28 Q HN 0.608 nan 8.270 nan 0.000 0.424 29 L N 0.312 121.429 121.223 -0.176 0.000 2.012 29 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 29 L C 2.095 178.860 176.870 -0.176 0.000 1.073 29 L CA 1.833 56.570 54.840 -0.171 0.000 0.748 29 L CB -0.319 41.590 42.059 -0.250 0.000 0.891 29 L HN 0.261 nan 8.230 nan 0.000 0.431 30 M N -1.488 117.944 119.600 -0.281 0.000 2.159 30 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 30 M C 2.489 178.693 176.300 -0.158 0.000 1.063 30 M CA 1.890 57.032 55.300 -0.263 0.000 1.110 30 M CB -0.475 31.845 32.600 -0.466 0.000 1.374 30 M HN 0.463 nan 8.290 nan 0.000 0.411 31 S N 0.723 116.343 115.700 -0.134 0.000 2.383 31 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 31 S C 1.800 176.369 174.600 -0.051 0.000 1.026 31 S CA 0.819 58.974 58.200 -0.075 0.000 0.981 31 S CB -0.209 62.954 63.200 -0.062 0.000 0.818 31 S HN 0.495 nan 8.310 nan 0.000 0.472 32 L N 0.808 121.991 121.223 -0.067 0.000 2.046 32 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 32 L C 2.177 179.029 176.870 -0.029 0.000 1.077 32 L CA 1.561 56.365 54.840 -0.060 0.000 0.747 32 L CB -0.325 41.672 42.059 -0.104 0.000 0.896 32 L HN 0.377 nan 8.230 nan 0.000 0.432 33 I N -0.268 120.292 120.570 -0.015 0.000 2.286 33 I HA -0.334 3.835 4.170 -0.000 0.000 0.248 33 I C 2.247 178.391 176.117 0.045 0.000 1.115 33 I CA 1.489 62.804 61.300 0.025 0.000 1.392 33 I CB -0.132 37.905 38.000 0.060 0.000 1.065 33 I HN 0.278 nan 8.210 nan 0.000 0.418 34 I N 0.276 120.865 120.570 0.032 0.000 2.584 34 I HA -0.164 4.006 4.170 -0.000 0.000 0.255 34 I C 1.773 177.924 176.117 0.056 0.000 1.145 34 I CA 0.937 62.270 61.300 0.055 0.000 1.462 34 I CB -0.198 37.827 38.000 0.041 0.000 1.102 34 I HN 0.274 nan 8.210 nan 0.000 0.433 35 N N -0.355 118.370 118.700 0.042 0.000 2.368 35 N HA 0.064 4.804 4.740 -0.000 0.000 0.178 35 N C 0.386 175.945 175.510 0.082 0.000 1.076 35 N CA 0.338 53.422 53.050 0.056 0.000 0.889 35 N CB 0.356 38.863 38.487 0.034 0.000 1.040 35 N HN 0.132 nan 8.380 nan 0.000 0.463 36 T N 1.600 116.196 114.554 0.071 0.000 2.884 36 T HA 0.103 4.453 4.350 -0.000 0.000 0.298 36 T C -0.133 174.671 174.700 0.173 0.000 0.998 36 T CA -0.356 61.805 62.100 0.102 0.000 1.124 36 T CB 0.555 69.451 68.868 0.047 0.000 0.931 36 T HN -0.000 nan 8.240 nan 0.000 0.531 37 F N 4.861 124.863 119.950 0.088 0.000 2.502 37 F HA 0.380 4.907 4.527 -0.000 0.000 0.371 37 F C -0.591 175.321 175.800 0.187 0.000 1.083 37 F CA -0.716 57.348 58.000 0.105 0.000 1.174 37 F CB -0.054 38.986 39.000 0.067 0.000 1.096 37 F HN 0.560 nan 8.300 nan 0.000 0.545 38 Y N 4.882 124.782 120.300 -0.666 0.000 2.274 38 Y HA 0.216 4.766 4.550 -0.000 0.000 0.323 38 Y C -0.067 175.571 175.900 -0.437 0.000 1.171 38 Y CA -0.645 57.209 58.100 -0.411 0.000 1.163 38 Y CB 0.940 39.316 38.460 -0.141 0.000 1.183 38 Y HN 0.514 nan 8.280 nan 0.000 0.424 39 S N 2.829 118.003 115.700 -0.876 0.000 2.436 39 S HA -0.086 4.383 4.470 -0.000 0.000 0.228 39 S C 0.963 175.305 174.600 -0.430 0.000 1.014 39 S CA 0.496 58.353 58.200 -0.572 0.000 0.950 39 S CB -0.164 62.799 63.200 -0.395 0.000 0.784 39 S HN 0.758 nan 8.310 nan 0.000 0.504 40 N N 1.783 120.054 118.700 -0.715 0.000 3.127 40 N HA 0.023 4.763 4.740 -0.000 0.000 0.317 40 N C 0.591 176.061 175.510 -0.066 0.000 1.242 40 N CA 0.004 52.833 53.050 -0.368 0.000 1.203 40 N CB 0.026 38.275 38.487 -0.396 0.000 1.462 40 N HN 0.323 nan 8.380 nan 0.000 0.546 41 K N 0.316 120.734 120.400 0.030 0.000 2.366 41 K HA -0.115 4.205 4.320 -0.000 0.000 0.198 41 K C 1.648 178.347 176.600 0.166 0.000 1.044 41 K CA 0.692 57.063 56.287 0.141 0.000 0.973 41 K CB 0.191 32.766 32.500 0.125 0.000 0.767 41 K HN 0.558 nan 8.250 nan 0.000 0.475 42 E N 1.495 121.778 120.200 0.138 0.000 2.409 42 E HA -0.173 4.176 4.350 -0.000 0.000 0.198 42 E C 1.650 178.123 176.600 -0.212 0.000 1.024 42 E CA 0.815 57.243 56.400 0.047 0.000 0.861 42 E CB -0.508 29.317 29.700 0.208 0.000 0.788 42 E HN 0.406 nan 8.360 nan 0.000 0.521 43 I N 0.002 120.476 120.570 -0.160 0.000 2.700 43 I HA -0.126 4.044 4.170 -0.000 0.000 0.261 43 I C 2.242 178.205 176.117 -0.257 0.000 1.219 43 I CA 0.701 61.822 61.300 -0.297 0.000 1.463 43 I CB -1.064 36.812 38.000 -0.207 0.000 1.092 43 I HN 0.165 nan 8.210 nan 0.000 0.452 44 F N 0.862 120.698 119.950 -0.190 0.000 2.115 44 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 44 F C 1.961 177.645 175.800 -0.194 0.000 1.092 44 F CA 1.630 59.506 58.000 -0.206 0.000 1.245 44 F CB -1.212 37.632 39.000 -0.259 0.000 0.995 44 F HN 0.198 nan 8.300 nan 0.000 0.481 45 L N 1.558 121.890 121.223 -1.485 0.000 1.994 45 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 45 L C 2.892 179.510 176.870 -0.420 0.000 1.071 45 L CA 2.286 56.513 54.840 -1.022 0.000 0.745 45 L CB -1.170 40.299 42.059 -0.983 0.000 0.892 45 L HN 0.398 nan 8.230 nan 0.000 0.431 46 R N -0.791 119.498 120.500 -0.352 0.000 2.103 46 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 46 R C 1.957 178.172 176.300 -0.143 0.000 1.142 46 R CA 1.740 57.727 56.100 -0.189 0.000 0.960 46 R CB -0.315 29.874 30.300 -0.184 0.000 0.858 46 R HN 0.359 nan 8.270 nan 0.000 0.439 47 E N 0.892 120.998 120.200 -0.156 0.000 2.077 47 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 47 E C 2.108 178.668 176.600 -0.068 0.000 0.989 47 E CA 1.193 57.536 56.400 -0.096 0.000 0.800 47 E CB -0.216 29.435 29.700 -0.081 0.000 0.746 47 E HN 0.459 nan 8.360 nan 0.000 0.452 48 L N 0.030 121.207 121.223 -0.075 0.000 2.072 48 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 48 L C 2.485 179.324 176.870 -0.051 0.000 1.079 48 L CA 0.711 55.526 54.840 -0.042 0.000 0.752 48 L CB -0.327 41.722 42.059 -0.017 0.000 0.906 48 L HN 0.077 nan 8.230 nan 0.000 0.436 49 I N -0.734 119.792 120.570 -0.072 0.000 2.493 49 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 49 I C 2.794 178.895 176.117 -0.028 0.000 1.160 49 I CA 1.097 62.365 61.300 -0.053 0.000 1.445 49 I CB -0.100 37.865 38.000 -0.059 0.000 1.086 49 I HN 0.223 nan 8.210 nan 0.000 0.433 50 S N 1.080 116.760 115.700 -0.033 0.000 2.387 50 S HA -0.135 4.334 4.470 -0.000 0.000 0.226 50 S C 1.855 176.444 174.600 -0.018 0.000 1.026 50 S CA 1.287 59.477 58.200 -0.016 0.000 0.972 50 S CB -0.212 62.972 63.200 -0.027 0.000 0.814 50 S HN 0.394 nan 8.310 nan 0.000 0.477 51 N N 1.744 120.427 118.700 -0.028 0.000 2.104 51 N HA -0.036 4.704 4.740 -0.000 0.000 0.190 51 N C 1.948 177.427 175.510 -0.052 0.000 1.024 51 N CA 1.521 54.549 53.050 -0.036 0.000 0.853 51 N CB -1.001 37.471 38.487 -0.026 0.000 1.008 51 N HN 0.359 nan 8.380 nan 0.000 0.424 52 S N 0.206 115.872 115.700 -0.057 0.000 2.370 52 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 52 S C 2.112 176.648 174.600 -0.108 0.000 1.033 52 S CA 1.304 59.451 58.200 -0.089 0.000 1.011 52 S CB -0.395 62.752 63.200 -0.089 0.000 0.852 52 S HN 0.437 nan 8.310 nan 0.000 0.457 53 S N 1.188 116.869 115.700 -0.032 0.000 2.368 53 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 53 S C 1.472 176.094 174.600 0.038 0.000 1.030 53 S CA 1.414 59.646 58.200 0.053 0.000 0.999 53 S CB -0.547 62.756 63.200 0.171 0.000 0.844 53 S HN 0.406 nan 8.310 nan 0.000 0.459 54 D N 1.590 121.995 120.400 0.010 0.000 2.117 54 D HA -0.029 4.611 4.640 -0.000 0.000 0.197 54 D C 2.228 178.511 176.300 -0.027 0.000 0.987 54 D CA 1.377 55.377 54.000 0.001 0.000 0.829 54 D CB -0.725 40.065 40.800 -0.017 0.000 0.961 54 D HN 0.509 nan 8.370 nan 0.000 0.460 55 A N 0.502 123.284 122.820 -0.063 0.000 1.933 55 A HA -0.104 4.215 4.320 -0.000 0.000 0.218 55 A C 2.386 179.900 177.584 -0.117 0.000 1.175 55 A CA 0.877 52.867 52.037 -0.077 0.000 0.628 55 A CB -0.693 18.253 19.000 -0.090 0.000 0.814 55 A HN 0.192 nan 8.150 nan 0.000 0.444 56 L N -0.582 120.505 121.223 -0.228 0.000 2.056 56 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 56 L C 2.114 178.890 176.870 -0.156 0.000 1.078 56 L CA 1.284 55.891 54.840 -0.390 0.000 0.749 56 L CB -0.673 40.724 42.059 -1.103 0.000 0.901 56 L HN 0.241 nan 8.230 nan 0.000 0.433 57 D N 0.227 120.642 120.400 0.025 0.000 2.133 57 D HA -0.214 4.425 4.640 -0.000 0.000 0.192 57 D C 2.200 178.572 176.300 0.119 0.000 1.001 57 D CA 1.181 55.279 54.000 0.163 0.000 0.844 57 D CB -0.118 40.760 40.800 0.130 0.000 0.944 57 D HN 0.138 nan 8.370 nan 0.000 0.447 58 K N 0.126 120.562 120.400 0.059 0.000 2.002 58 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 58 K C 2.214 178.861 176.600 0.080 0.000 1.048 58 K CA 0.451 56.782 56.287 0.072 0.000 0.930 58 K CB -0.564 31.957 32.500 0.035 0.000 0.714 58 K HN 0.156 nan 8.250 nan 0.000 0.438 59 I N 1.433 122.016 120.570 0.022 0.000 2.286 59 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 59 I C 2.391 178.527 176.117 0.032 0.000 1.115 59 I CA 1.338 62.639 61.300 0.001 0.000 1.392 59 I CB -0.293 37.679 38.000 -0.047 0.000 1.065 59 I HN 0.025 nan 8.210 nan 0.000 0.418 60 R N -0.425 120.115 120.500 0.066 0.000 2.083 60 R HA -0.272 4.068 4.340 -0.000 0.000 0.237 60 R C 2.325 178.691 176.300 0.110 0.000 1.137 60 R CA 2.172 58.333 56.100 0.102 0.000 0.951 60 R CB -1.215 29.191 30.300 0.175 0.000 0.851 60 R HN 0.479 nan 8.270 nan 0.000 0.434 61 Y N 1.384 121.704 120.300 0.034 0.000 2.114 61 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 61 Y C 1.901 177.810 175.900 0.015 0.000 1.143 61 Y CA 2.293 60.408 58.100 0.025 0.000 1.135 61 Y CB -0.181 38.294 38.460 0.025 0.000 0.980 61 Y HN 0.251 nan 8.280 nan 0.000 0.499 62 E N -0.610 119.630 120.200 0.067 0.000 2.114 62 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 62 E C 2.280 178.832 176.600 -0.081 0.000 1.008 62 E CA 1.833 58.221 56.400 -0.020 0.000 0.810 62 E CB -0.400 29.318 29.700 0.030 0.000 0.739 62 E HN 0.566 nan 8.360 nan 0.000 0.456 63 S N 0.865 116.531 115.700 -0.058 0.000 2.447 63 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 63 S C 2.036 176.585 174.600 -0.085 0.000 1.006 63 S CA 0.495 58.662 58.200 -0.055 0.000 0.957 63 S CB -0.377 62.807 63.200 -0.026 0.000 0.773 63 S HN 0.189 nan 8.310 nan 0.000 0.507 64 L N 1.659 122.794 121.223 -0.146 0.000 2.131 64 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 64 L C 2.921 179.699 176.870 -0.153 0.000 1.092 64 L CA 1.659 56.401 54.840 -0.165 0.000 0.759 64 L CB -0.988 40.907 42.059 -0.274 0.000 0.903 64 L HN 0.663 nan 8.230 nan 0.000 0.435 65 T N -5.826 108.627 114.554 -0.169 0.000 3.001 65 T HA 0.040 4.390 4.350 -0.000 0.000 0.251 65 T C 0.327 174.983 174.700 -0.072 0.000 1.040 65 T CA -0.170 61.860 62.100 -0.117 0.000 0.985 65 T CB 0.274 69.068 68.868 -0.123 0.000 1.011 65 T HN 0.049 nan 8.240 nan 0.000 0.509 66 D N 1.803 122.163 120.400 -0.067 0.000 2.364 66 D HA 0.339 4.979 4.640 -0.000 0.000 0.251 66 D C -2.027 174.250 176.300 -0.038 0.000 1.282 66 D CA -2.337 51.638 54.000 -0.042 0.000 0.927 66 D CB 1.860 42.642 40.800 -0.031 0.000 1.267 66 D HN -0.096 nan 8.370 nan 0.000 0.531 67 P HA -0.184 nan 4.420 nan 0.000 0.217 67 P C 1.383 178.670 177.300 -0.022 0.000 1.148 67 P CA 0.941 64.025 63.100 -0.027 0.000 0.828 67 P CB 0.065 31.751 31.700 -0.023 0.000 0.783 68 S N -0.250 115.438 115.700 -0.020 0.000 2.469 68 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 68 S C 1.807 176.395 174.600 -0.022 0.000 0.998 68 S CA 0.845 59.035 58.200 -0.017 0.000 0.957 68 S CB -0.962 62.230 63.200 -0.013 0.000 0.764 68 S HN 0.155 nan 8.310 nan 0.000 0.514 69 K N 0.394 120.777 120.400 -0.028 0.000 2.442 69 K HA 0.155 4.475 4.320 -0.000 0.000 0.198 69 K C 1.132 177.708 176.600 -0.040 0.000 1.044 69 K CA 0.808 57.071 56.287 -0.040 0.000 0.948 69 K CB -0.245 32.228 32.500 -0.045 0.000 0.762 69 K HN 0.465 nan 8.250 nan 0.000 0.472 70 L N 0.286 121.492 121.223 -0.027 0.000 2.667 70 L HA 0.025 4.365 4.340 -0.000 0.000 0.232 70 L C 0.700 177.560 176.870 -0.016 0.000 1.138 70 L CA -0.176 54.652 54.840 -0.021 0.000 0.921 70 L CB 0.205 42.256 42.059 -0.012 0.000 1.180 70 L HN 0.020 nan 8.230 nan 0.000 0.487 71 D N 0.231 120.621 120.400 -0.017 0.000 2.178 71 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 71 D C 2.033 178.326 176.300 -0.011 0.000 0.980 71 D CA 1.560 55.553 54.000 -0.012 0.000 0.842 71 D CB 0.085 40.878 40.800 -0.011 0.000 0.948 71 D HN 0.308 nan 8.370 nan 0.000 0.472 72 S N -0.623 115.067 115.700 -0.017 0.000 2.701 72 S HA 0.407 4.877 4.470 -0.000 0.000 0.220 72 S C 0.874 175.469 174.600 -0.008 0.000 0.954 72 S CA 0.100 58.291 58.200 -0.015 0.000 0.936 72 S CB 0.214 63.398 63.200 -0.027 0.000 0.777 72 S HN 0.286 nan 8.310 nan 0.000 0.518 73 G N 0.390 109.187 108.800 -0.005 0.000 2.462 73 G HA2 0.122 4.082 3.960 -0.000 0.000 0.424 73 G HA3 0.122 4.082 3.960 -0.000 0.000 0.424 73 G C -0.335 174.569 174.900 0.006 0.000 1.573 73 G CA -0.870 44.233 45.100 0.006 0.000 0.913 73 G HN 0.091 nan 8.290 nan 0.000 0.672 74 K N -0.194 120.210 120.400 0.007 0.000 2.334 74 K HA 0.138 4.458 4.320 -0.000 0.000 0.195 74 K C 1.045 177.656 176.600 0.017 0.000 1.045 74 K CA 0.392 56.683 56.287 0.007 0.000 1.004 74 K CB 0.506 33.007 32.500 0.001 0.000 0.837 74 K HN 0.545 nan 8.250 nan 0.000 0.510 75 E N 1.522 121.731 120.200 0.015 0.000 2.289 75 E HA 0.124 4.473 4.350 -0.000 0.000 0.278 75 E C -1.026 175.634 176.600 0.099 0.000 1.032 75 E CA -0.176 56.226 56.400 0.005 0.000 0.854 75 E CB 0.595 30.230 29.700 -0.109 0.000 1.046 75 E HN 0.070 nan 8.360 nan 0.000 0.409 76 L N 6.777 128.076 121.223 0.126 0.000 2.324 76 L HA 0.438 4.778 4.340 -0.000 0.000 0.274 76 L C -0.465 176.568 176.870 0.271 0.000 1.012 76 L CA -0.423 54.505 54.840 0.148 0.000 0.859 76 L CB 0.397 42.543 42.059 0.144 0.000 1.224 76 L HN 0.735 nan 8.230 nan 0.000 0.429 77 H N 1.942 121.005 119.070 -0.012 0.000 2.887 77 H HA 0.653 5.209 4.556 -0.000 0.000 0.290 77 H C -1.564 173.764 175.328 -0.000 0.000 1.429 77 H CA -1.082 54.994 56.048 0.047 0.000 1.137 77 H CB 1.408 31.219 29.762 0.082 0.000 1.824 77 H HN 0.245 nan 8.280 nan 0.000 0.520 78 I N 1.056 121.523 120.570 -0.173 0.000 2.498 78 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 78 I C -0.974 175.040 176.117 -0.171 0.000 1.032 78 I CA -0.565 60.603 61.300 -0.220 0.000 1.073 78 I CB 2.002 39.957 38.000 -0.075 0.000 1.251 78 I HN 0.553 nan 8.210 nan 0.000 0.426 79 N N 6.498 125.055 118.700 -0.238 0.000 2.342 79 N HA 0.634 5.374 4.740 -0.000 0.000 0.293 79 N C -1.394 173.945 175.510 -0.286 0.000 1.026 79 N CA -0.748 52.180 53.050 -0.204 0.000 0.857 79 N CB 2.186 40.479 38.487 -0.323 0.000 1.256 79 N HN 0.334 nan 8.380 nan 0.000 0.484 80 L N 3.404 124.482 121.223 -0.242 0.000 2.305 80 L HA 0.570 4.909 4.340 -0.000 0.000 0.284 80 L C -0.657 176.023 176.870 -0.316 0.000 1.013 80 L CA -0.593 54.122 54.840 -0.209 0.000 0.819 80 L CB 1.125 43.141 42.059 -0.072 0.000 1.227 80 L HN 0.447 nan 8.230 nan 0.000 0.417 81 I N 5.242 125.618 120.570 -0.323 0.000 2.466 81 I HA 0.330 4.500 4.170 -0.000 0.000 0.279 81 I C -2.374 173.678 176.117 -0.108 0.000 1.033 81 I CA -1.731 59.380 61.300 -0.313 0.000 1.123 81 I CB 1.887 39.610 38.000 -0.463 0.000 1.237 81 I HN 0.321 nan 8.210 nan 0.000 0.460 82 P HA 0.224 nan 4.420 nan 0.000 0.288 82 P C -1.055 176.257 177.300 0.021 0.000 1.267 82 P CA -0.519 62.589 63.100 0.012 0.000 0.815 82 P CB 1.491 33.217 31.700 0.043 0.000 0.989 83 N N 2.550 121.256 118.700 0.011 0.000 2.577 83 N HA 0.100 4.840 4.740 -0.000 0.000 0.275 83 N C 0.619 176.140 175.510 0.018 0.000 1.091 83 N CA -0.309 52.752 53.050 0.018 0.000 0.843 83 N CB 1.040 39.532 38.487 0.008 0.000 1.295 83 N HN 0.168 nan 8.380 nan 0.000 0.530 84 K N 1.668 122.083 120.400 0.025 0.000 2.148 84 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 84 K C 1.056 177.670 176.600 0.023 0.000 1.050 84 K CA 1.418 57.719 56.287 0.023 0.000 0.942 84 K CB 0.381 32.895 32.500 0.023 0.000 0.724 84 K HN 0.508 nan 8.250 nan 0.000 0.446 85 Q N 0.822 120.637 119.800 0.025 0.000 2.050 85 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 85 Q C 1.452 177.471 176.000 0.030 0.000 0.980 85 Q CA 1.536 57.355 55.803 0.026 0.000 0.840 85 Q CB 0.011 28.765 28.738 0.026 0.000 0.898 85 Q HN 0.226 nan 8.270 nan 0.000 0.424 86 D N -0.371 120.047 120.400 0.030 0.000 2.347 86 D HA -0.013 4.627 4.640 -0.000 0.000 0.213 86 D C -0.089 176.236 176.300 0.042 0.000 0.985 86 D CA 0.201 54.225 54.000 0.040 0.000 0.879 86 D CB 0.091 40.910 40.800 0.032 0.000 0.919 86 D HN 0.125 nan 8.370 nan 0.000 0.526 87 R N 0.900 121.416 120.500 0.027 0.000 3.267 87 R HA -0.157 4.183 4.340 -0.000 0.000 0.254 87 R C -1.059 175.239 176.300 -0.003 0.000 0.993 87 R CA 0.854 56.967 56.100 0.022 0.000 0.670 87 R CB -2.204 28.119 30.300 0.038 0.000 1.125 87 R HN 0.305 nan 8.270 nan 0.000 0.434 88 T N -1.522 113.009 114.554 -0.040 0.000 2.876 88 T HA 0.583 4.933 4.350 -0.000 0.000 0.289 88 T C -0.409 174.243 174.700 -0.079 0.000 1.014 88 T CA -1.142 60.887 62.100 -0.118 0.000 0.986 88 T CB 2.226 70.975 68.868 -0.198 0.000 1.021 88 T HN 0.166 nan 8.240 nan 0.000 0.458 89 L N 2.503 123.674 121.223 -0.086 0.000 2.272 89 L HA 0.646 4.985 4.340 -0.000 0.000 0.289 89 L C -0.392 176.425 176.870 -0.088 0.000 1.032 89 L CA 0.083 54.893 54.840 -0.049 0.000 0.810 89 L CB 1.285 43.364 42.059 0.034 0.000 1.205 89 L HN 0.928 nan 8.230 nan 0.000 0.422 90 T N 6.323 120.814 114.554 -0.105 0.000 2.779 90 T HA 0.602 4.952 4.350 -0.000 0.000 0.280 90 T C -0.438 174.182 174.700 -0.135 0.000 0.987 90 T CA -0.095 61.931 62.100 -0.124 0.000 0.966 90 T CB 0.860 69.644 68.868 -0.141 0.000 0.933 90 T HN 0.309 nan 8.240 nan 0.000 0.442 91 I N 3.818 124.326 120.570 -0.103 0.000 2.330 91 I HA 0.389 4.558 4.170 -0.000 0.000 0.289 91 I C -0.297 175.745 176.117 -0.124 0.000 1.001 91 I CA -0.537 60.697 61.300 -0.110 0.000 1.193 91 I CB 1.419 39.381 38.000 -0.062 0.000 1.345 91 I HN 0.326 nan 8.210 nan 0.000 0.461 92 V N 5.504 125.314 119.914 -0.174 0.000 2.555 92 V HA 0.686 4.806 4.120 -0.000 0.000 0.302 92 V C -0.647 175.326 176.094 -0.202 0.000 1.038 92 V CA -0.646 61.550 62.300 -0.173 0.000 0.887 92 V CB 1.801 33.506 31.823 -0.197 0.000 0.991 92 V HN 0.858 nan 8.190 nan 0.000 0.434 93 D N 0.962 121.259 120.400 -0.172 0.000 2.523 93 D HA 0.540 5.180 4.640 -0.000 0.000 0.236 93 D C 0.079 176.290 176.300 -0.147 0.000 1.094 93 D CA -0.422 53.458 54.000 -0.200 0.000 0.942 93 D CB 1.969 42.663 40.800 -0.176 0.000 1.447 93 D HN 0.517 nan 8.370 nan 0.000 0.479 94 T N -2.042 112.434 114.554 -0.131 0.000 3.275 94 T HA 0.529 4.879 4.350 -0.000 0.000 0.265 94 T C 0.913 175.562 174.700 -0.085 0.000 0.978 94 T CA -0.502 61.564 62.100 -0.057 0.000 0.923 94 T CB -0.274 68.620 68.868 0.043 0.000 1.126 94 T HN 0.554 nan 8.240 nan 0.000 0.538 95 G N 1.219 109.946 108.800 -0.122 0.000 2.486 95 G HA2 0.382 4.341 3.960 -0.000 0.000 0.272 95 G HA3 0.382 4.341 3.960 -0.000 0.000 0.272 95 G C 0.830 175.676 174.900 -0.090 0.000 1.426 95 G CA -0.570 44.454 45.100 -0.127 0.000 1.058 95 G HN 0.297 nan 8.290 nan 0.000 0.531 96 I N 0.328 120.855 120.570 -0.072 0.000 2.493 96 I HA 0.172 4.342 4.170 -0.000 0.000 0.254 96 I C 1.611 177.710 176.117 -0.031 0.000 1.160 96 I CA 1.805 63.068 61.300 -0.061 0.000 1.445 96 I CB -0.863 37.141 38.000 0.006 0.000 1.086 96 I HN 1.133 nan 8.210 nan 0.000 0.433 97 G N 0.231 109.037 108.800 0.010 0.000 2.828 97 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.463 97 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.463 97 G C -0.321 174.672 174.900 0.155 0.000 1.394 97 G CA -0.055 45.084 45.100 0.066 0.000 0.862 97 G HN 0.285 nan 8.290 nan 0.000 0.540 98 M N 0.768 120.431 119.600 0.106 0.000 2.530 98 M HA 0.523 5.003 4.480 -0.000 0.000 0.307 98 M C 0.888 177.183 176.300 -0.008 0.000 1.161 98 M CA -0.334 54.967 55.300 0.001 0.000 0.903 98 M CB 2.564 35.103 32.600 -0.101 0.000 1.711 98 M HN 1.102 nan 8.290 nan 0.000 0.451 99 T N -1.870 112.581 114.554 -0.172 0.000 2.754 99 T HA 0.267 4.617 4.350 -0.000 0.000 0.286 99 T C 0.965 175.559 174.700 -0.176 0.000 0.997 99 T CA -0.570 61.448 62.100 -0.136 0.000 0.982 99 T CB 1.132 69.866 68.868 -0.223 0.000 1.027 99 T HN 0.796 nan 8.240 nan 0.000 0.529 100 K N 0.245 120.470 120.400 -0.291 0.000 2.032 100 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 100 K C 2.489 178.897 176.600 -0.320 0.000 1.048 100 K CA 1.453 57.383 56.287 -0.595 0.000 0.927 100 K CB -0.933 31.097 32.500 -0.784 0.000 0.712 100 K HN 0.737 nan 8.250 nan 0.000 0.441 101 A N 1.502 124.193 122.820 -0.214 0.000 1.908 101 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 101 A C 1.660 179.150 177.584 -0.158 0.000 1.181 101 A CA 2.131 54.074 52.037 -0.156 0.000 0.627 101 A CB -0.538 18.397 19.000 -0.108 0.000 0.818 101 A HN 0.387 nan 8.150 nan 0.000 0.445 102 D N -0.379 119.918 120.400 -0.170 0.000 2.183 102 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 102 D C 1.884 178.063 176.300 -0.202 0.000 0.969 102 D CA 0.477 54.377 54.000 -0.168 0.000 0.842 102 D CB -0.263 40.436 40.800 -0.169 0.000 0.957 102 D HN 0.387 nan 8.370 nan 0.000 0.484 103 L N 0.311 121.407 121.223 -0.212 0.000 2.046 103 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 103 L C 2.212 178.954 176.870 -0.213 0.000 1.077 103 L CA 0.969 55.664 54.840 -0.241 0.000 0.747 103 L CB -0.136 41.840 42.059 -0.140 0.000 0.896 103 L HN 0.042 nan 8.230 nan 0.000 0.432 104 I N -0.701 119.768 120.570 -0.169 0.000 2.286 104 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 104 I C 1.493 177.532 176.117 -0.129 0.000 1.104 104 I CA 0.864 62.062 61.300 -0.169 0.000 1.397 104 I CB -0.272 37.513 38.000 -0.358 0.000 1.072 104 I HN 0.281 nan 8.210 nan 0.000 0.417 105 N N 2.634 121.260 118.700 -0.122 0.000 3.027 105 N HA -0.084 4.656 4.740 -0.000 0.000 0.309 105 N C -0.517 174.942 175.510 -0.086 0.000 1.222 105 N CA 0.016 53.023 53.050 -0.072 0.000 1.187 105 N CB -0.337 38.110 38.487 -0.068 0.000 1.458 105 N HN 0.261 nan 8.380 nan 0.000 0.535 106 N N 1.554 120.204 118.700 -0.083 0.000 2.721 106 N HA -0.216 4.523 4.740 -0.000 0.000 0.249 106 N C -0.274 175.104 175.510 -0.220 0.000 1.072 106 N CA 0.731 53.751 53.050 -0.050 0.000 0.710 106 N CB -1.189 37.352 38.487 0.090 0.000 0.993 106 N HN 0.558 nan 8.380 nan 0.000 0.547 107 L N -2.273 118.707 121.223 -0.404 0.000 3.678 107 L HA -0.266 4.074 4.340 -0.000 0.000 0.425 107 L C 1.351 178.019 176.870 -0.338 0.000 1.240 107 L CA 1.186 55.701 54.840 -0.542 0.000 0.876 107 L CB -2.111 39.340 42.059 -1.012 0.000 1.766 107 L HN 0.621 nan 8.230 nan 0.000 0.917 108 G N -2.107 106.563 108.800 -0.216 0.000 2.168 108 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 108 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 108 G C 0.398 175.238 174.900 -0.101 0.000 0.977 108 G CA 0.962 45.975 45.100 -0.145 0.000 0.659 108 G HN 1.032 nan 8.290 nan 0.000 0.533 109 T N -1.442 113.063 114.554 -0.082 0.000 2.927 109 T HA 0.654 5.004 4.350 -0.000 0.000 0.281 109 T C 1.163 175.871 174.700 0.014 0.000 0.998 109 T CA -0.471 61.621 62.100 -0.013 0.000 1.019 109 T CB 1.587 70.492 68.868 0.062 0.000 1.061 109 T HN 1.074 nan 8.240 nan 0.000 0.518 110 I N -0.319 120.269 120.570 0.030 0.000 2.781 110 I HA 0.547 4.717 4.170 -0.000 0.000 0.303 110 I C 1.387 177.535 176.117 0.051 0.000 1.161 110 I CA -1.012 60.308 61.300 0.033 0.000 1.341 110 I CB -0.467 37.551 38.000 0.030 0.000 1.585 110 I HN 0.730 nan 8.210 nan 0.000 0.567 111 A N 3.561 126.417 122.820 0.060 0.000 2.019 111 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 111 A C 2.452 180.041 177.584 0.009 0.000 1.164 111 A CA 1.690 53.754 52.037 0.045 0.000 0.644 111 A CB -0.207 18.821 19.000 0.046 0.000 0.805 111 A HN 0.746 nan 8.150 nan 0.000 0.449 112 K N 0.292 120.705 120.400 0.021 0.000 2.007 112 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 112 K C 2.271 178.882 176.600 0.019 0.000 1.047 112 K CA 1.781 58.076 56.287 0.014 0.000 0.937 112 K CB -0.269 32.246 32.500 0.024 0.000 0.718 112 K HN 0.538 nan 8.250 nan 0.000 0.438 113 S N -0.066 115.653 115.700 0.032 0.000 2.383 113 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 113 S C 2.258 176.901 174.600 0.071 0.000 1.026 113 S CA 0.851 59.077 58.200 0.044 0.000 0.981 113 S CB -0.836 62.391 63.200 0.044 0.000 0.818 113 S HN 0.500 nan 8.310 nan 0.000 0.472 114 G N 1.554 110.407 108.800 0.089 0.000 2.418 114 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 114 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 114 G C 1.469 176.439 174.900 0.117 0.000 1.158 114 G CA 1.443 46.635 45.100 0.152 0.000 0.771 114 G HN 0.535 nan 8.290 nan 0.000 0.545 115 T N 0.709 115.297 114.554 0.057 0.000 2.708 115 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 115 T C 2.366 177.057 174.700 -0.015 0.000 1.037 115 T CA 1.603 63.724 62.100 0.034 0.000 1.146 115 T CB -0.153 68.695 68.868 -0.033 0.000 0.865 115 T HN 0.269 nan 8.240 nan 0.000 0.435 116 K N 1.163 121.552 120.400 -0.018 0.000 1.991 116 K HA -0.049 4.271 4.320 -0.000 0.000 0.212 116 K C 2.617 179.178 176.600 -0.065 0.000 1.049 116 K CA 1.412 57.674 56.287 -0.041 0.000 0.932 116 K CB -0.553 31.939 32.500 -0.014 0.000 0.717 116 K HN 0.273 nan 8.250 nan 0.000 0.441 117 A N 0.762 123.572 122.820 -0.015 0.000 1.927 117 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 117 A C 2.096 179.511 177.584 -0.281 0.000 1.185 117 A CA 1.817 53.852 52.037 -0.004 0.000 0.639 117 A CB -0.860 18.263 19.000 0.205 0.000 0.820 117 A HN 0.427 nan 8.150 nan 0.000 0.451 118 F N -0.355 119.151 119.950 -0.739 0.000 2.146 118 F HA -0.057 4.469 4.527 -0.000 0.000 0.298 118 F C 2.160 177.589 175.800 -0.619 0.000 1.096 118 F CA 1.777 59.011 58.000 -1.277 0.000 1.275 118 F CB -0.514 37.976 39.000 -0.849 0.000 1.008 118 F HN 0.190 nan 8.300 nan 0.000 0.480 119 M N 0.161 119.500 119.600 -0.435 0.000 2.229 119 M HA -0.174 4.305 4.480 -0.000 0.000 0.264 119 M C 1.972 178.078 176.300 -0.322 0.000 1.063 119 M CA 1.619 56.650 55.300 -0.449 0.000 1.114 119 M CB -0.297 32.125 32.600 -0.297 0.000 1.387 119 M HN 0.144 nan 8.290 nan 0.000 0.420 120 E N -0.243 119.821 120.200 -0.227 0.000 2.150 120 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 120 E C 2.002 178.525 176.600 -0.128 0.000 0.985 120 E CA 1.180 57.497 56.400 -0.139 0.000 0.814 120 E CB -0.193 29.463 29.700 -0.073 0.000 0.752 120 E HN 0.547 nan 8.360 nan 0.000 0.466 121 A N 1.238 123.956 122.820 -0.170 0.000 1.929 121 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 121 A C 2.164 179.684 177.584 -0.105 0.000 1.176 121 A CA 0.635 52.642 52.037 -0.050 0.000 0.628 121 A CB -0.473 18.588 19.000 0.101 0.000 0.816 121 A HN 0.118 nan 8.150 nan 0.000 0.444 122 L N -0.867 120.183 121.223 -0.288 0.000 2.191 122 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 122 L C 3.170 179.939 176.870 -0.167 0.000 1.103 122 L CA 1.421 56.089 54.840 -0.285 0.000 0.769 122 L CB -0.524 41.234 42.059 -0.500 0.000 0.908 122 L HN 0.636 nan 8.230 nan 0.000 0.438 123 Q N -0.377 119.337 119.800 -0.143 0.000 2.451 123 Q HA 0.283 4.623 4.340 -0.000 0.000 0.206 123 Q C 1.651 177.623 176.000 -0.046 0.000 0.947 123 Q CA 0.938 56.688 55.803 -0.087 0.000 0.937 123 Q CB -0.204 28.485 28.738 -0.083 0.000 1.025 123 Q HN 0.545 nan 8.270 nan 0.000 0.511 124 A N -1.606 121.195 122.820 -0.032 0.000 2.564 124 A HA 0.589 4.909 4.320 -0.000 0.000 0.279 124 A C 1.486 179.079 177.584 0.015 0.000 1.232 124 A CA 0.735 52.771 52.037 -0.002 0.000 0.950 124 A CB -0.108 18.899 19.000 0.011 0.000 1.138 124 A HN 1.454 nan 8.150 nan 0.000 0.526 125 G N -1.718 107.087 108.800 0.009 0.000 2.192 125 G HA2 0.194 4.154 3.960 -0.000 0.000 0.193 125 G HA3 0.194 4.154 3.960 -0.000 0.000 0.193 125 G C 0.485 175.414 174.900 0.049 0.000 0.999 125 G CA 0.033 45.150 45.100 0.028 0.000 0.659 125 G HN 1.507 nan 8.290 nan 0.000 0.503 126 A N 0.103 122.954 122.820 0.053 0.000 2.313 126 A HA 0.684 5.004 4.320 -0.000 0.000 0.261 126 A C 0.315 177.938 177.584 0.065 0.000 1.090 126 A CA 0.756 52.855 52.037 0.103 0.000 0.807 126 A CB 0.402 19.509 19.000 0.178 0.000 1.055 126 A HN 1.141 nan 8.150 nan 0.000 0.492 127 D N -1.346 119.118 120.400 0.108 0.000 2.566 127 D HA 0.438 5.078 4.640 -0.000 0.000 0.254 127 D C 0.401 176.719 176.300 0.030 0.000 1.090 127 D CA -0.755 53.271 54.000 0.043 0.000 1.034 127 D CB 0.608 41.472 40.800 0.106 0.000 1.434 127 D HN 0.208 nan 8.370 nan 0.000 0.509 128 I N 0.192 120.604 120.570 -0.264 0.000 2.567 128 I HA -0.229 3.940 4.170 -0.000 0.000 0.257 128 I C 2.043 178.094 176.117 -0.111 0.000 1.184 128 I CA 1.420 62.574 61.300 -0.245 0.000 1.451 128 I CB -0.313 37.232 38.000 -0.758 0.000 1.089 128 I HN 0.540 nan 8.210 nan 0.000 0.441 129 S N 0.606 116.265 115.700 -0.069 0.000 2.474 129 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 129 S C 1.702 176.319 174.600 0.028 0.000 0.997 129 S CA 0.647 58.873 58.200 0.043 0.000 0.949 129 S CB -0.347 62.938 63.200 0.142 0.000 0.766 129 S HN 0.459 nan 8.310 nan 0.000 0.517 130 M N 0.747 120.402 119.600 0.091 0.000 2.563 130 M HA 0.349 4.829 4.480 -0.000 0.000 0.231 130 M C 1.665 177.958 176.300 -0.012 0.000 1.136 130 M CA 0.073 55.434 55.300 0.102 0.000 1.026 130 M CB -0.426 32.326 32.600 0.253 0.000 1.597 130 M HN 0.342 nan 8.290 nan 0.000 0.495 131 I N 0.867 121.298 120.570 -0.232 0.000 2.248 131 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 131 I C 2.174 178.100 176.117 -0.318 0.000 1.107 131 I CA 1.647 62.546 61.300 -0.668 0.000 1.373 131 I CB -0.111 37.628 38.000 -0.436 0.000 1.055 131 I HN 0.371 nan 8.210 nan 0.000 0.418 132 G N -0.372 108.325 108.800 -0.172 0.000 2.470 132 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 132 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 132 G C 1.437 176.245 174.900 -0.153 0.000 1.121 132 G CA 0.458 45.485 45.100 -0.122 0.000 0.766 132 G HN 0.532 nan 8.290 nan 0.000 0.553 133 Q N -0.957 118.704 119.800 -0.231 0.000 2.488 133 Q HA 0.097 4.436 4.340 -0.000 0.000 0.211 133 Q C 0.813 176.420 176.000 -0.655 0.000 0.967 133 Q CA 0.445 55.982 55.803 -0.443 0.000 0.926 133 Q CB 0.001 28.401 28.738 -0.563 0.000 0.992 133 Q HN 0.629 nan 8.270 nan 0.000 0.506 134 F N -1.577 118.276 119.950 -0.161 0.000 2.688 134 F HA 0.336 4.863 4.527 -0.000 0.000 0.310 134 F C 1.278 177.027 175.800 -0.084 0.000 1.098 134 F CA 0.140 58.069 58.000 -0.119 0.000 1.228 134 F CB 1.148 40.056 39.000 -0.153 0.000 1.042 134 F HN 0.026 nan 8.300 nan 0.000 0.557 135 G N 0.809 109.616 108.800 0.011 0.000 2.159 135 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 135 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 135 G C 0.592 175.535 174.900 0.072 0.000 0.977 135 G CA 0.529 45.643 45.100 0.023 0.000 0.652 135 G HN 0.619 nan 8.290 nan 0.000 0.531 136 V N -2.342 117.619 119.914 0.079 0.000 3.070 136 V HA 0.694 4.813 4.120 -0.000 0.000 0.345 136 V C 1.913 178.120 176.094 0.188 0.000 1.403 136 V CA 1.052 63.469 62.300 0.196 0.000 1.155 136 V CB 0.068 31.994 31.823 0.173 0.000 1.140 136 V HN 0.799 nan 8.190 nan 0.000 0.505 137 G N 0.707 109.542 108.800 0.058 0.000 2.462 137 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 137 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 137 G C 1.139 176.039 174.900 -0.001 0.000 1.121 137 G CA 1.161 46.265 45.100 0.007 0.000 0.758 137 G HN 0.617 nan 8.290 nan 0.000 0.559 138 F N 1.098 120.979 119.950 -0.114 0.000 2.115 138 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 138 F C 2.133 177.785 175.800 -0.247 0.000 1.092 138 F CA 1.315 59.153 58.000 -0.269 0.000 1.245 138 F CB -0.295 38.396 39.000 -0.515 0.000 0.995 138 F HN 0.240 nan 8.300 nan 0.000 0.481 139 Y N 0.317 120.497 120.300 -0.200 0.000 2.561 139 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 139 Y C 2.773 178.617 175.900 -0.093 0.000 1.141 139 Y CA 0.879 58.882 58.100 -0.163 0.000 1.303 139 Y CB -0.941 37.521 38.460 0.004 0.000 1.015 139 Y HN 0.244 nan 8.280 nan 0.000 0.547 140 S N -0.225 115.465 115.700 -0.016 0.000 2.500 140 S HA -0.167 4.303 4.470 -0.000 0.000 0.239 140 S C 2.211 176.759 174.600 -0.087 0.000 0.989 140 S CA 0.581 58.779 58.200 -0.004 0.000 0.951 140 S CB -0.513 62.689 63.200 0.003 0.000 0.759 140 S HN 0.369 nan 8.310 nan 0.000 0.523 141 A N 0.709 123.354 122.820 -0.292 0.000 2.032 141 A HA -0.075 4.245 4.320 -0.000 0.000 0.221 141 A C 1.716 179.009 177.584 -0.484 0.000 1.165 141 A CA 1.396 53.150 52.037 -0.471 0.000 0.645 141 A CB -1.081 17.469 19.000 -0.751 0.000 0.807 141 A HN 0.713 nan 8.150 nan 0.000 0.453 142 Y N -0.412 119.771 120.300 -0.196 0.000 2.529 142 Y HA 0.162 4.712 4.550 -0.000 0.000 0.290 142 Y C 1.761 177.608 175.900 -0.089 0.000 1.177 142 Y CA 0.231 58.267 58.100 -0.107 0.000 1.305 142 Y CB -0.253 38.186 38.460 -0.034 0.000 1.047 142 Y HN 0.207 nan 8.280 nan 0.000 0.522 143 L N -0.736 120.476 121.223 -0.018 0.000 2.201 143 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 143 L C 1.807 178.614 176.870 -0.105 0.000 1.105 143 L CA 1.220 56.048 54.840 -0.019 0.000 0.775 143 L CB -0.283 41.787 42.059 0.018 0.000 0.913 143 L HN 0.292 nan 8.230 nan 0.000 0.440 144 V N -5.579 114.165 119.914 -0.283 0.000 3.485 144 V HA 0.496 4.615 4.120 -0.000 0.000 0.280 144 V C 0.630 176.561 176.094 -0.271 0.000 1.495 144 V CA -0.042 62.066 62.300 -0.319 0.000 1.018 144 V CB 0.108 31.514 31.823 -0.696 0.000 0.818 144 V HN 0.066 nan 8.190 nan 0.000 0.436 145 A N 1.618 124.252 122.820 -0.311 0.000 2.304 145 A HA 0.664 4.983 4.320 -0.000 0.000 0.323 145 A C 0.954 178.472 177.584 -0.111 0.000 1.195 145 A CA 0.201 52.087 52.037 -0.251 0.000 0.826 145 A CB 1.021 19.774 19.000 -0.411 0.000 1.184 145 A HN 0.572 nan 8.150 nan 0.000 0.496 146 E N 1.993 122.190 120.200 -0.005 0.000 2.285 146 E HA 0.015 4.364 4.350 -0.000 0.000 0.194 146 E C 0.458 177.134 176.600 0.126 0.000 0.997 146 E CA 0.772 57.221 56.400 0.081 0.000 0.845 146 E CB 0.187 29.925 29.700 0.063 0.000 0.782 146 E HN 0.484 nan 8.360 nan 0.000 0.491 147 K N 0.655 121.106 120.400 0.085 0.000 2.501 147 K HA 0.390 4.709 4.320 -0.000 0.000 0.252 147 K C -1.901 174.817 176.600 0.196 0.000 0.934 147 K CA -0.730 55.628 56.287 0.119 0.000 0.797 147 K CB 2.641 35.081 32.500 -0.101 0.000 1.270 147 K HN -0.040 nan 8.250 nan 0.000 0.431 148 V N 2.796 122.856 119.914 0.243 0.000 2.487 148 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 148 V C -0.589 175.807 176.094 0.503 0.000 1.028 148 V CA -0.656 61.826 62.300 0.303 0.000 0.860 148 V CB 1.823 33.743 31.823 0.161 0.000 0.991 148 V HN 0.861 nan 8.190 nan 0.000 0.427 149 T N 4.139 118.960 114.554 0.446 0.000 2.824 149 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 149 T C -0.489 174.433 174.700 0.370 0.000 0.995 149 T CA -0.473 61.890 62.100 0.438 0.000 1.009 149 T CB 1.814 70.902 68.868 0.367 0.000 0.955 149 T HN 0.349 nan 8.240 nan 0.000 0.452 150 V N 4.612 124.781 119.914 0.425 0.000 2.483 150 V HA 0.459 4.579 4.120 -0.000 0.000 0.297 150 V C -0.634 175.572 176.094 0.186 0.000 1.027 150 V CA -0.891 61.537 62.300 0.214 0.000 0.855 150 V CB 1.578 33.411 31.823 0.015 0.000 0.995 150 V HN 0.747 nan 8.190 nan 0.000 0.424 151 I N 3.714 124.349 120.570 0.109 0.000 2.377 151 I HA 0.611 4.781 4.170 -0.000 0.000 0.293 151 I C 0.108 176.262 176.117 0.061 0.000 0.987 151 I CA 0.011 61.371 61.300 0.101 0.000 1.185 151 I CB 1.677 39.719 38.000 0.070 0.000 1.341 151 I HN 0.628 nan 8.210 nan 0.000 0.455 152 T N 5.121 119.727 114.554 0.086 0.000 2.923 152 T HA 0.539 4.888 4.350 -0.000 0.000 0.311 152 T C -1.199 173.559 174.700 0.097 0.000 1.183 152 T CA -0.605 61.533 62.100 0.064 0.000 1.020 152 T CB 1.848 70.740 68.868 0.041 0.000 1.165 152 T HN 0.550 nan 8.240 nan 0.000 0.482 153 K N 2.688 123.134 120.400 0.076 0.000 2.637 153 K HA 0.383 4.703 4.320 -0.000 0.000 0.248 153 K C -1.358 175.302 176.600 0.099 0.000 0.971 153 K CA -0.694 55.639 56.287 0.078 0.000 0.858 153 K CB 0.545 33.061 32.500 0.026 0.000 1.170 153 K HN 0.724 nan 8.250 nan 0.000 0.443 154 H N 3.347 122.443 119.070 0.044 0.000 2.483 154 H HA 0.311 4.867 4.556 -0.000 0.000 0.338 154 H C 0.187 175.531 175.328 0.026 0.000 1.152 154 H CA -0.237 55.827 56.048 0.027 0.000 1.264 154 H CB 1.523 31.304 29.762 0.032 0.000 1.510 154 H HN 0.628 nan 8.280 nan 0.000 0.530 155 N N 1.829 120.354 118.700 -0.292 0.000 2.205 155 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 155 N C 0.290 175.851 175.510 0.085 0.000 1.015 155 N CA 0.991 53.981 53.050 -0.100 0.000 0.862 155 N CB 0.018 38.406 38.487 -0.166 0.000 0.986 155 N HN 0.591 nan 8.380 nan 0.000 0.429 156 D N 0.393 121.007 120.400 0.356 0.000 2.323 156 D HA 0.071 4.711 4.640 -0.000 0.000 0.239 156 D C -0.213 176.202 176.300 0.191 0.000 1.129 156 D CA 0.550 54.718 54.000 0.280 0.000 0.865 156 D CB 0.110 41.076 40.800 0.278 0.000 0.913 156 D HN 0.186 nan 8.370 nan 0.000 0.517 157 D N -0.757 119.754 120.400 0.184 0.000 2.738 157 D HA 0.071 4.711 4.640 -0.000 0.000 0.308 157 D C -0.564 175.810 176.300 0.124 0.000 1.311 157 D CA -0.417 53.690 54.000 0.179 0.000 0.799 157 D CB 1.165 42.111 40.800 0.243 0.000 1.332 157 D HN -0.339 nan 8.370 nan 0.000 0.441 158 E N 0.230 120.478 120.200 0.080 0.000 2.385 158 E HA 0.220 4.570 4.350 -0.000 0.000 0.254 158 E C -0.238 176.202 176.600 -0.268 0.000 1.228 158 E CA -0.343 55.978 56.400 -0.131 0.000 0.956 158 E CB 0.246 29.789 29.700 -0.262 0.000 1.116 158 E HN 0.329 nan 8.360 nan 0.000 0.507 159 Q N 0.375 119.974 119.800 -0.336 0.000 2.256 159 Q HA 0.282 4.622 4.340 -0.000 0.000 0.254 159 Q C -1.444 174.283 176.000 -0.454 0.000 0.916 159 Q CA -0.234 55.418 55.803 -0.252 0.000 0.932 159 Q CB 0.419 29.089 28.738 -0.112 0.000 1.207 159 Q HN 0.345 nan 8.270 nan 0.000 0.426 160 Y N 0.828 121.167 120.300 0.065 0.000 2.499 160 Y HA 0.660 5.210 4.550 -0.000 0.000 0.347 160 Y C -0.353 175.613 175.900 0.110 0.000 0.987 160 Y CA -0.937 57.216 58.100 0.088 0.000 1.044 160 Y CB 2.298 40.814 38.460 0.094 0.000 1.245 160 Y HN 0.681 nan 8.280 nan 0.000 0.461 161 A N 2.417 125.412 122.820 0.292 0.000 2.303 161 A HA 0.536 4.856 4.320 -0.000 0.000 0.320 161 A C -1.715 176.078 177.584 0.349 0.000 1.192 161 A CA -0.571 51.626 52.037 0.267 0.000 0.821 161 A CB 0.323 19.436 19.000 0.188 0.000 1.188 161 A HN 0.868 nan 8.150 nan 0.000 0.492 162 W N 2.103 123.489 121.300 0.144 0.000 2.570 162 W HA 0.663 5.322 4.660 -0.000 0.000 0.337 162 W C -0.221 176.413 176.519 0.191 0.000 1.067 162 W CA -0.206 57.235 57.345 0.160 0.000 1.229 162 W CB 0.993 30.491 29.460 0.065 0.000 1.355 162 W HN 0.768 nan 8.180 nan 0.000 0.555 163 E N 3.175 123.230 120.200 -0.241 0.000 2.392 163 E HA 0.509 4.859 4.350 -0.000 0.000 0.279 163 E C -1.794 174.476 176.600 -0.550 0.000 0.964 163 E CA -0.715 55.570 56.400 -0.192 0.000 0.777 163 E CB 2.182 31.877 29.700 -0.007 0.000 1.249 163 E HN 0.270 nan 8.360 nan 0.000 0.449 164 S N 1.183 116.759 115.700 -0.207 0.000 2.560 164 S HA 0.303 4.773 4.470 -0.000 0.000 0.283 164 S C -1.205 173.559 174.600 0.274 0.000 1.141 164 S CA -0.554 57.646 58.200 0.000 0.000 0.902 164 S CB 1.446 64.691 63.200 0.074 0.000 1.104 164 S HN 0.326 nan 8.310 nan 0.000 0.454 165 S N 3.062 118.887 115.700 0.209 0.000 2.506 165 S HA 0.647 5.117 4.470 -0.000 0.000 0.245 165 S C 0.909 175.637 174.600 0.213 0.000 1.088 165 S CA 0.167 58.519 58.200 0.253 0.000 1.099 165 S CB -0.267 63.008 63.200 0.124 0.000 0.805 165 S HN 1.678 nan 8.310 nan 0.000 0.461 166 A N 1.502 124.434 122.820 0.187 0.000 5.570 166 A HA 0.061 4.381 4.320 -0.000 0.000 0.277 166 A C 1.472 179.150 177.584 0.157 0.000 2.110 166 A CA 0.576 52.648 52.037 0.058 0.000 0.715 166 A CB -1.957 16.972 19.000 -0.117 0.000 1.145 166 A HN 1.839 nan 8.150 nan 0.000 0.356 167 G N -1.440 107.412 108.800 0.087 0.000 2.244 167 G HA2 0.265 4.224 3.960 -0.000 0.000 0.274 167 G HA3 0.265 4.224 3.960 -0.000 0.000 0.274 167 G C 1.439 176.424 174.900 0.141 0.000 1.002 167 G CA 1.306 46.459 45.100 0.089 0.000 0.740 167 G HN 3.132 nan 8.290 nan 0.000 0.516 168 G N -2.337 106.628 108.800 0.276 0.000 2.194 168 G HA2 0.125 4.085 3.960 -0.000 0.000 0.236 168 G HA3 0.125 4.085 3.960 -0.000 0.000 0.236 168 G C 0.566 175.656 174.900 0.317 0.000 0.987 168 G CA 1.327 46.653 45.100 0.376 0.000 0.635 168 G HN 2.493 nan 8.290 nan 0.000 0.520 169 S N -0.326 115.463 115.700 0.147 0.000 2.599 169 S HA 0.927 5.397 4.470 -0.000 0.000 0.294 169 S C -0.555 173.876 174.600 -0.282 0.000 1.094 169 S CA -0.262 57.810 58.200 -0.213 0.000 0.931 169 S CB 2.578 65.673 63.200 -0.175 0.000 1.093 169 S HN 1.642 nan 8.310 nan 0.000 0.488 170 F N -1.053 118.558 119.950 -0.565 0.000 2.629 170 F HA 0.896 5.423 4.527 -0.000 0.000 0.316 170 F C -0.463 175.131 175.800 -0.344 0.000 1.081 170 F CA -0.777 56.876 58.000 -0.577 0.000 0.954 170 F CB 1.340 39.804 39.000 -0.893 0.000 1.337 170 F HN 0.787 nan 8.300 nan 0.000 0.474 171 T N -0.614 113.815 114.554 -0.208 0.000 2.908 171 T HA 0.824 5.173 4.350 -0.000 0.000 0.290 171 T C -1.387 173.360 174.700 0.078 0.000 1.034 171 T CA -0.835 61.217 62.100 -0.082 0.000 1.010 171 T CB 1.698 70.520 68.868 -0.076 0.000 1.068 171 T HN 0.735 nan 8.240 nan 0.000 0.481 172 V N 2.349 122.388 119.914 0.207 0.000 2.638 172 V HA 0.771 4.890 4.120 -0.000 0.000 0.306 172 V C -0.285 175.948 176.094 0.232 0.000 1.052 172 V CA -1.051 61.413 62.300 0.273 0.000 0.885 172 V CB 1.813 33.836 31.823 0.334 0.000 0.999 172 V HN 1.163 nan 8.190 nan 0.000 0.424 173 R N 1.262 121.911 120.500 0.249 0.000 2.808 173 R HA 0.707 5.047 4.340 -0.000 0.000 0.272 173 R C -0.668 175.805 176.300 0.289 0.000 0.995 173 R CA -0.762 55.472 56.100 0.223 0.000 0.917 173 R CB 1.299 31.676 30.300 0.129 0.000 1.217 173 R HN 0.438 nan 8.270 nan 0.000 0.471 174 T N 1.318 115.992 114.554 0.200 0.000 2.946 174 T HA -0.031 4.319 4.350 -0.000 0.000 0.311 174 T C -0.404 174.295 174.700 -0.002 0.000 1.063 174 T CA 0.563 62.666 62.100 0.004 0.000 1.139 174 T CB 0.341 69.189 68.868 -0.034 0.000 0.994 174 T HN 0.540 nan 8.240 nan 0.000 0.547 175 D N 0.960 121.317 120.400 -0.070 0.000 2.198 175 D HA 0.321 4.961 4.640 -0.000 0.000 0.245 175 D C 0.995 177.279 176.300 -0.026 0.000 1.079 175 D CA -0.557 53.436 54.000 -0.011 0.000 0.854 175 D CB 0.960 41.766 40.800 0.009 0.000 1.148 175 D HN 0.510 nan 8.370 nan 0.000 0.456 176 T N 0.244 114.798 114.554 0.000 0.000 3.040 176 T HA 0.365 4.714 4.350 -0.000 0.000 0.266 176 T C 1.222 175.927 174.700 0.008 0.000 1.005 176 T CA -0.198 61.901 62.100 -0.001 0.000 0.906 176 T CB 0.129 69.000 68.868 0.005 0.000 1.082 176 T HN 0.344 nan 8.240 nan 0.000 0.531 177 G N 2.534 111.344 108.800 0.017 0.000 2.597 177 G HA2 0.269 4.229 3.960 -0.000 0.000 0.283 177 G HA3 0.269 4.229 3.960 -0.000 0.000 0.283 177 G C 0.079 174.987 174.900 0.014 0.000 1.319 177 G CA -0.678 44.435 45.100 0.022 0.000 1.054 177 G HN 0.554 nan 8.290 nan 0.000 0.583 178 E N 0.395 120.605 120.200 0.018 0.000 2.415 178 E HA 0.096 4.445 4.350 -0.000 0.000 0.263 178 E C -2.408 174.199 176.600 0.010 0.000 0.995 178 E CA -1.410 54.999 56.400 0.015 0.000 0.915 178 E CB -0.266 29.447 29.700 0.022 0.000 0.951 178 E HN 0.060 nan 8.360 nan 0.000 0.449 179 P HA -0.058 nan 4.420 nan 0.000 0.264 179 P C -0.120 177.184 177.300 0.007 0.000 1.183 179 P CA 0.584 63.685 63.100 0.000 0.000 0.763 179 P CB 0.308 32.007 31.700 -0.001 0.000 0.807 180 M N 0.888 120.491 119.600 0.005 0.000 2.598 180 M HA 0.590 5.070 4.480 -0.000 0.000 0.317 180 M C 0.948 177.252 176.300 0.007 0.000 1.179 180 M CA -0.475 54.831 55.300 0.011 0.000 0.936 180 M CB 2.180 34.786 32.600 0.010 0.000 1.713 180 M HN 0.329 nan 8.290 nan 0.000 0.460 181 G N 1.840 110.647 108.800 0.011 0.000 2.453 181 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.215 181 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.215 181 G C 0.499 175.395 174.900 -0.006 0.000 1.201 181 G CA 0.445 45.547 45.100 0.005 0.000 0.784 181 G HN 0.805 nan 8.290 nan 0.000 0.545 182 R N -1.914 118.580 120.500 -0.009 0.000 2.736 182 R HA 0.496 4.836 4.340 -0.000 0.000 0.250 182 R C -0.447 175.836 176.300 -0.028 0.000 1.098 182 R CA 0.306 56.390 56.100 -0.027 0.000 0.978 182 R CB 0.576 30.845 30.300 -0.051 0.000 1.263 182 R HN 0.992 nan 8.270 nan 0.000 0.460 183 G N 0.891 109.673 108.800 -0.030 0.000 2.270 183 G HA2 0.042 4.002 3.960 -0.000 0.000 0.268 183 G HA3 0.042 4.002 3.960 -0.000 0.000 0.268 183 G C -1.543 173.338 174.900 -0.032 0.000 1.312 183 G CA -0.369 44.706 45.100 -0.042 0.000 1.050 183 G HN 0.584 nan 8.290 nan 0.000 0.474 184 T N 1.152 115.675 114.554 -0.053 0.000 2.952 184 T HA 0.628 4.978 4.350 -0.000 0.000 0.305 184 T C -0.793 173.874 174.700 -0.055 0.000 1.064 184 T CA -0.723 61.347 62.100 -0.051 0.000 1.008 184 T CB 1.772 70.593 68.868 -0.080 0.000 1.078 184 T HN 0.618 nan 8.240 nan 0.000 0.459 185 K N 2.099 122.479 120.400 -0.033 0.000 2.358 185 K HA 0.615 4.934 4.320 -0.000 0.000 0.260 185 K C -0.987 175.606 176.600 -0.012 0.000 0.956 185 K CA -0.860 55.404 56.287 -0.039 0.000 0.834 185 K CB 2.316 34.797 32.500 -0.030 0.000 1.102 185 K HN 0.274 nan 8.250 nan 0.000 0.431 186 V N 5.343 125.247 119.914 -0.018 0.000 2.348 186 V HA 0.286 4.405 4.120 -0.000 0.000 0.270 186 V C -0.038 176.045 176.094 -0.018 0.000 1.037 186 V CA -0.584 61.728 62.300 0.021 0.000 0.872 186 V CB 0.418 32.268 31.823 0.044 0.000 1.002 186 V HN 0.633 nan 8.190 nan 0.000 0.464 187 I N 6.431 126.998 120.570 -0.006 0.000 2.328 187 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 187 I C -0.260 175.753 176.117 -0.174 0.000 1.012 187 I CA -0.262 60.967 61.300 -0.118 0.000 1.195 187 I CB 1.128 39.045 38.000 -0.138 0.000 1.350 187 I HN 0.365 nan 8.210 nan 0.000 0.464 188 L N 6.382 127.475 121.223 -0.217 0.000 2.268 188 L HA 0.323 4.663 4.340 -0.000 0.000 0.289 188 L C 0.091 176.802 176.870 -0.264 0.000 1.064 188 L CA -0.533 54.176 54.840 -0.219 0.000 0.824 188 L CB -0.188 41.724 42.059 -0.246 0.000 1.202 188 L HN 0.521 nan 8.230 nan 0.000 0.433 189 H N 5.236 124.261 119.070 -0.075 0.000 2.934 189 H HA 0.262 4.818 4.556 -0.000 0.000 0.273 189 H C -0.016 175.271 175.328 -0.069 0.000 1.121 189 H CA -0.499 55.522 56.048 -0.045 0.000 1.451 189 H CB 0.875 30.630 29.762 -0.012 0.000 1.469 189 H HN 0.465 nan 8.280 nan 0.000 0.476 190 L N 3.199 124.431 121.223 0.014 0.000 2.439 190 L HA 0.104 4.444 4.340 -0.000 0.000 0.269 190 L C 0.906 177.784 176.870 0.014 0.000 1.179 190 L CA -0.281 54.546 54.840 -0.022 0.000 0.828 190 L CB 0.610 42.662 42.059 -0.010 0.000 1.106 190 L HN 0.434 nan 8.230 nan 0.000 0.467 191 K N 1.396 121.797 120.400 0.002 0.000 2.336 191 K HA -0.039 4.281 4.320 -0.000 0.000 0.262 191 K C 1.189 177.808 176.600 0.031 0.000 0.992 191 K CA -0.090 56.212 56.287 0.025 0.000 0.927 191 K CB 0.511 33.027 32.500 0.027 0.000 0.956 191 K HN 0.660 nan 8.250 nan 0.000 0.495 192 E N 1.359 121.579 120.200 0.033 0.000 2.204 192 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 192 E C 0.378 176.994 176.600 0.028 0.000 0.989 192 E CA 1.480 57.898 56.400 0.030 0.000 0.824 192 E CB -0.044 29.672 29.700 0.028 0.000 0.756 192 E HN 0.645 nan 8.360 nan 0.000 0.477 193 D N 0.495 120.914 120.400 0.033 0.000 2.319 193 D HA -0.064 4.576 4.640 -0.000 0.000 0.230 193 D C 0.656 176.977 176.300 0.035 0.000 1.094 193 D CA 0.107 54.125 54.000 0.031 0.000 0.856 193 D CB 0.150 40.973 40.800 0.037 0.000 0.915 193 D HN 0.120 nan 8.370 nan 0.000 0.517 194 Q N 0.132 119.961 119.800 0.049 0.000 2.141 194 Q HA 0.095 4.435 4.340 -0.000 0.000 0.248 194 Q C 0.932 176.980 176.000 0.080 0.000 0.834 194 Q CA 0.154 56.015 55.803 0.097 0.000 1.096 194 Q CB 0.721 29.553 28.738 0.157 0.000 1.189 194 Q HN 0.431 nan 8.270 nan 0.000 0.471 195 T N -2.758 111.803 114.554 0.012 0.000 3.118 195 T HA -0.092 4.258 4.350 -0.000 0.000 0.260 195 T C 1.483 176.150 174.700 -0.055 0.000 1.139 195 T CA 0.749 62.852 62.100 0.004 0.000 1.085 195 T CB 0.017 68.887 68.868 0.003 0.000 0.934 195 T HN 0.490 nan 8.240 nan 0.000 0.518 196 E N 0.493 120.590 120.200 -0.171 0.000 2.209 196 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 196 E C 1.008 177.412 176.600 -0.327 0.000 0.993 196 E CA 1.055 57.284 56.400 -0.285 0.000 0.819 196 E CB -0.776 28.668 29.700 -0.427 0.000 0.745 196 E HN 0.647 nan 8.360 nan 0.000 0.477 197 Y N 0.795 121.132 120.300 0.061 0.000 2.632 197 Y HA 0.123 4.673 4.550 -0.000 0.000 0.301 197 Y C 1.600 177.542 175.900 0.071 0.000 1.172 197 Y CA 0.428 58.590 58.100 0.104 0.000 1.328 197 Y CB -0.006 38.565 38.460 0.185 0.000 1.016 197 Y HN 0.055 nan 8.280 nan 0.000 0.529 198 L N -0.775 120.511 121.223 0.106 0.000 2.607 198 L HA 0.142 4.482 4.340 -0.000 0.000 0.228 198 L C 0.394 177.290 176.870 0.045 0.000 1.123 198 L CA 0.133 55.016 54.840 0.071 0.000 0.890 198 L CB -0.002 42.084 42.059 0.044 0.000 1.103 198 L HN 0.021 nan 8.230 nan 0.000 0.468 199 E N 0.922 121.135 120.200 0.022 0.000 2.313 199 E HA -0.020 4.330 4.350 -0.000 0.000 0.276 199 E C 0.698 177.312 176.600 0.025 0.000 1.031 199 E CA -0.124 56.281 56.400 0.009 0.000 0.857 199 E CB 1.375 31.061 29.700 -0.022 0.000 1.040 199 E HN 0.123 nan 8.360 nan 0.000 0.408 200 E N 4.128 124.343 120.200 0.025 0.000 2.077 200 E HA -0.229 4.120 4.350 -0.000 0.000 0.193 200 E C 1.765 178.378 176.600 0.022 0.000 0.989 200 E CA 1.116 57.535 56.400 0.032 0.000 0.800 200 E CB 0.196 29.914 29.700 0.031 0.000 0.746 200 E HN 0.480 nan 8.360 nan 0.000 0.452 201 R N -0.009 120.497 120.500 0.010 0.000 2.153 201 R HA -0.014 4.326 4.340 -0.000 0.000 0.218 201 R C 2.231 178.532 176.300 0.002 0.000 1.072 201 R CA 0.744 56.846 56.100 0.003 0.000 0.990 201 R CB -0.320 29.978 30.300 -0.003 0.000 0.889 201 R HN -0.055 nan 8.270 nan 0.000 0.452 202 R N 1.770 122.270 120.500 0.000 0.000 2.070 202 R HA 0.015 4.355 4.340 -0.000 0.000 0.233 202 R C 2.156 178.485 176.300 0.049 0.000 1.137 202 R CA 1.672 57.775 56.100 0.005 0.000 0.945 202 R CB -0.660 29.615 30.300 -0.042 0.000 0.845 202 R HN 0.302 nan 8.270 nan 0.000 0.430 203 I N 0.446 121.055 120.570 0.065 0.000 2.208 203 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 203 I C 2.431 178.565 176.117 0.028 0.000 1.097 203 I CA 1.551 62.894 61.300 0.072 0.000 1.363 203 I CB -0.284 37.759 38.000 0.071 0.000 1.051 203 I HN 0.219 nan 8.210 nan 0.000 0.413 204 K N 0.717 121.127 120.400 0.017 0.000 2.057 204 K HA -0.259 4.060 4.320 -0.000 0.000 0.207 204 K C 2.142 178.730 176.600 -0.020 0.000 1.049 204 K CA 1.657 57.942 56.287 -0.003 0.000 0.931 204 K CB -0.082 32.417 32.500 -0.002 0.000 0.714 204 K HN 0.297 nan 8.250 nan 0.000 0.440 205 E N 0.520 120.713 120.200 -0.011 0.000 2.077 205 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 205 E C 1.883 178.466 176.600 -0.029 0.000 0.989 205 E CA 1.317 57.703 56.400 -0.022 0.000 0.800 205 E CB -0.031 29.663 29.700 -0.010 0.000 0.746 205 E HN 0.349 nan 8.360 nan 0.000 0.452 206 I N 0.395 120.968 120.570 0.005 0.000 2.353 206 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 206 I C 2.366 178.473 176.117 -0.015 0.000 1.119 206 I CA 0.358 61.672 61.300 0.024 0.000 1.417 206 I CB -0.003 38.028 38.000 0.052 0.000 1.078 206 I HN 0.035 nan 8.210 nan 0.000 0.421 207 V N 1.057 120.947 119.914 -0.039 0.000 2.392 207 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 207 V C 2.494 178.529 176.094 -0.098 0.000 1.059 207 V CA 1.889 64.152 62.300 -0.062 0.000 1.051 207 V CB -0.645 31.145 31.823 -0.056 0.000 0.658 207 V HN 0.396 nan 8.190 nan 0.000 0.455 208 K N 0.025 120.359 120.400 -0.110 0.000 2.103 208 K HA -0.179 4.140 4.320 -0.000 0.000 0.204 208 K C 2.282 178.776 176.600 -0.178 0.000 1.052 208 K CA 1.360 57.555 56.287 -0.154 0.000 0.945 208 K CB -0.068 32.358 32.500 -0.122 0.000 0.722 208 K HN 0.382 nan 8.250 nan 0.000 0.443 209 K N -0.620 119.661 120.400 -0.199 0.000 2.057 209 K HA -0.135 4.184 4.320 -0.000 0.000 0.206 209 K C 1.378 177.716 176.600 -0.436 0.000 1.050 209 K CA 1.361 57.441 56.287 -0.344 0.000 0.935 209 K CB 0.126 32.355 32.500 -0.452 0.000 0.715 209 K HN 0.299 nan 8.250 nan 0.000 0.439 210 H N -1.871 117.159 119.070 -0.067 0.000 3.058 210 H HA 0.251 4.807 4.556 -0.000 0.000 0.258 210 H C 0.177 175.467 175.328 -0.064 0.000 1.015 210 H CA 0.196 56.209 56.048 -0.059 0.000 1.210 210 H CB 1.323 31.042 29.762 -0.072 0.000 1.481 210 H HN 0.018 nan 8.280 nan 0.000 0.492 211 S N 0.907 116.607 115.700 0.000 0.000 2.835 211 S HA 0.052 4.522 4.470 -0.000 0.000 0.248 211 S C 1.473 176.008 174.600 -0.109 0.000 1.070 211 S CA -0.258 57.926 58.200 -0.027 0.000 1.090 211 S CB 1.486 64.670 63.200 -0.028 0.000 0.978 211 S HN 0.323 nan 8.310 nan 0.000 0.510 212 Q N 0.967 120.643 119.800 -0.206 0.000 2.084 212 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 212 Q C -0.747 174.837 176.000 -0.695 0.000 0.978 212 Q CA 1.450 56.951 55.803 -0.504 0.000 0.844 212 Q CB 0.112 28.432 28.738 -0.696 0.000 0.898 212 Q HN 0.492 nan 8.270 nan 0.000 0.426 213 F N 0.928 120.873 119.950 -0.009 0.000 2.382 213 F HA 0.442 4.969 4.527 -0.001 0.000 0.361 213 F C -0.449 175.341 175.800 -0.016 0.000 1.109 213 F CA -0.925 57.066 58.000 -0.015 0.000 1.031 213 F CB 1.158 40.146 39.000 -0.020 0.000 1.234 213 F HN -0.063 nan 8.300 nan 0.000 0.445 214 I N 1.109 121.748 120.570 0.114 0.000 2.865 214 I HA 0.368 4.538 4.170 -0.000 0.000 0.302 214 I C 1.100 177.215 176.117 -0.004 0.000 1.140 214 I CA -1.074 60.264 61.300 0.064 0.000 1.021 214 I CB 2.022 40.061 38.000 0.066 0.000 1.233 214 I HN 0.589 nan 8.210 nan 0.000 0.427 215 G N 3.564 112.287 108.800 -0.128 0.000 3.124 215 G HA2 0.047 4.007 3.960 -0.000 0.000 0.212 215 G HA3 0.047 4.007 3.960 -0.000 0.000 0.212 215 G C -0.388 174.013 174.900 -0.832 0.000 1.181 215 G CA 0.579 45.408 45.100 -0.451 0.000 0.803 215 G HN 0.411 nan 8.290 nan 0.000 0.529 216 Y N -0.960 119.370 120.300 0.050 0.000 2.553 216 Y HA 0.456 5.006 4.550 -0.000 0.000 0.347 216 Y C -2.356 173.583 175.900 0.066 0.000 1.019 216 Y CA -2.826 55.311 58.100 0.060 0.000 1.032 216 Y CB 1.705 40.200 38.460 0.058 0.000 1.284 216 Y HN -0.153 nan 8.280 nan 0.000 0.466 217 P HA 0.307 nan 4.420 nan 0.000 0.276 217 P C -0.790 176.616 177.300 0.177 0.000 1.230 217 P CA 0.075 63.272 63.100 0.162 0.000 0.776 217 P CB 0.720 32.515 31.700 0.157 0.000 0.888 218 I N 2.207 122.848 120.570 0.118 0.000 2.339 218 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 218 I C 0.148 176.335 176.117 0.116 0.000 0.994 218 I CA -0.259 61.098 61.300 0.095 0.000 1.191 218 I CB 1.393 39.419 38.000 0.044 0.000 1.343 218 I HN 0.171 nan 8.210 nan 0.000 0.458 219 T N 7.155 121.811 114.554 0.170 0.000 2.749 219 T HA 0.333 4.683 4.350 -0.000 0.000 0.287 219 T C -0.349 174.496 174.700 0.242 0.000 0.970 219 T CA -0.379 61.853 62.100 0.220 0.000 0.980 219 T CB 1.201 70.274 68.868 0.340 0.000 0.924 219 T HN 0.206 nan 8.240 nan 0.000 0.456 220 L N 5.513 126.850 121.223 0.191 0.000 2.261 220 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 220 L C -0.906 176.146 176.870 0.303 0.000 1.059 220 L CA -0.542 54.410 54.840 0.187 0.000 0.816 220 L CB -0.680 41.438 42.059 0.098 0.000 1.191 220 L HN 0.400 nan 8.230 nan 0.000 0.431 221 F N 4.577 124.538 119.950 0.018 0.000 2.459 221 F HA 0.343 4.870 4.527 -0.000 0.000 0.346 221 F C 0.729 176.539 175.800 0.016 0.000 1.128 221 F CA -0.353 57.658 58.000 0.018 0.000 1.268 221 F CB 0.731 39.741 39.000 0.017 0.000 1.161 221 F HN 0.402 nan 8.300 nan 0.000 0.583 222 V N -0.416 119.600 119.914 0.169 0.000 3.096 222 V HA 0.654 4.773 4.120 -0.000 0.000 0.319 222 V C -0.471 175.678 176.094 0.092 0.000 1.082 222 V CA -0.986 61.373 62.300 0.099 0.000 1.022 222 V CB 1.694 33.545 31.823 0.047 0.000 1.103 222 V HN 0.725 nan 8.190 nan 0.000 0.455 223 E N 0.887 121.126 120.200 0.066 0.000 2.244 223 E HA 0.851 5.201 4.350 -0.000 0.000 0.266 223 E C -0.206 176.416 176.600 0.037 0.000 0.914 223 E CA -0.487 55.948 56.400 0.058 0.000 0.794 223 E CB 2.012 31.744 29.700 0.053 0.000 1.210 223 E HN 1.114 nan 8.360 nan 0.000 0.414 224 K N 0.000 120.419 120.400 0.031 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543