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 3nqp_1_A DATA FIRST_RESID 41 DATA SEQUENCE YWKTEAQATA YIDGIHKHLR DAAWQHTITF GELRGGRFIT GASSDGXGVS DATA SEQUENCE NGDIILQNFD ETHTGVSKFG DLFGRITNLN LFIARVTDAT YLSDEXKNFY DATA SEQUENCE LGEVYGLRAF YYFDLYRIYG GVPLRLTXXX XXXXXXXXXL YXARSTPKEV DATA SEQUENCE XTQIKSDLNK SXEYFGNXND FDPYKRGKKV YWSKAATECL XGEVYLWTSK DATA SEQUENCE VTTGDDVANP ADLTIAKTHL ESVLNNYNLK XLDDFSQVFN AKNKANDEII DATA SEQUENCE FAIRFLEGEA TNSNGTFTYN VGTGSTKNRY QANGEVFGDA LDIQNTGNQT DATA SEQUENCE YEYNKAVYQN FDDADTRKEA TFIASYNKDG KTGELSLYGT HVRKNIGYVN DATA SEQUENCE AQGARVYCGD YIFYRLPWVY LTLAEIANXE GDNAAVAKYI NLVRKRAYGN DATA SEQUENCE AWDETLYAYP ETADFTTNEL AILHEKDKEF IQEGQRWWDL RRXTLTKGGT DATA SEQUENCE PLVFCKEGSL LGDAPILNKS TEAHKLLWPI EKTXLNKDPA LEQTPGYK 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 41 Y HA 0.000 nan 4.550 nan 0.000 0.201 41 Y C 0.000 175.781 175.900 -0.198 0.000 1.272 41 Y CA 0.000 57.944 58.100 -0.259 0.000 1.940 41 Y CB 0.000 38.220 38.460 -0.400 0.000 1.050 42 W N 2.006 123.253 121.300 -0.087 0.000 2.359 42 W HA 0.651 5.311 4.660 0.000 0.000 0.344 42 W C 0.332 176.648 176.519 -0.338 0.000 1.170 42 W CA -0.480 56.753 57.345 -0.187 0.000 1.296 42 W CB 1.697 31.039 29.460 -0.195 0.000 1.197 42 W HN 0.094 nan 8.180 nan 0.000 0.618 43 K N 0.277 120.540 120.400 -0.228 0.000 2.464 43 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 43 K C 0.553 176.732 176.600 -0.701 0.000 1.186 43 K CA 0.416 56.472 56.287 -0.384 0.000 0.990 43 K CB 0.880 33.300 32.500 -0.133 0.000 1.003 43 K HN 0.497 nan 8.250 nan 0.000 0.562 44 T N -2.058 112.047 114.554 -0.748 0.000 2.896 44 T HA 0.262 4.612 4.350 -0.000 0.000 0.297 44 T C 0.907 175.435 174.700 -0.286 0.000 1.108 44 T CA -0.716 61.110 62.100 -0.457 0.000 1.004 44 T CB 2.856 71.602 68.868 -0.202 0.000 1.159 44 T HN -0.094 nan 8.240 nan 0.000 0.499 45 E N 1.130 121.342 120.200 0.021 0.000 2.077 45 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 45 E C 2.160 178.767 176.600 0.012 0.000 0.989 45 E CA 1.782 58.257 56.400 0.125 0.000 0.800 45 E CB -0.664 29.091 29.700 0.092 0.000 0.746 45 E HN 0.819 nan 8.360 nan 0.000 0.452 46 A N 1.028 123.820 122.820 -0.046 0.000 1.948 46 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 46 A C 2.186 179.692 177.584 -0.130 0.000 1.177 46 A CA 1.940 53.939 52.037 -0.064 0.000 0.636 46 A CB -0.553 18.413 19.000 -0.056 0.000 0.815 46 A HN 0.404 nan 8.150 nan 0.000 0.449 47 Q N -0.928 118.724 119.800 -0.247 0.000 2.083 47 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 47 Q C 2.486 178.090 176.000 -0.660 0.000 0.969 47 Q CA 1.160 56.680 55.803 -0.473 0.000 0.838 47 Q CB -0.353 27.967 28.738 -0.696 0.000 0.900 47 Q HN 0.672 nan 8.270 nan 0.000 0.436 48 A N 0.582 123.088 122.820 -0.523 0.000 1.877 48 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 48 A C 2.247 179.806 177.584 -0.042 0.000 1.186 48 A CA 1.929 53.788 52.037 -0.297 0.000 0.620 48 A CB -0.947 18.118 19.000 0.108 0.000 0.822 48 A HN 0.306 nan 8.150 nan 0.000 0.443 49 T N 0.244 114.800 114.554 0.003 0.000 2.746 49 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 49 T C 2.214 176.879 174.700 -0.058 0.000 1.039 49 T CA 1.474 63.561 62.100 -0.021 0.000 1.142 49 T CB -0.441 68.472 68.868 0.075 0.000 0.866 49 T HN 0.601 nan 8.240 nan 0.000 0.444 50 A N 0.350 123.138 122.820 -0.054 0.000 1.908 50 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 50 A C 2.089 179.677 177.584 0.006 0.000 1.181 50 A CA 1.525 53.546 52.037 -0.027 0.000 0.627 50 A CB -1.047 17.932 19.000 -0.036 0.000 0.818 50 A HN 0.589 nan 8.150 nan 0.000 0.445 51 Y N 0.013 120.234 120.300 -0.132 0.000 2.242 51 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 51 Y C 2.158 178.018 175.900 -0.066 0.000 1.137 51 Y CA 1.285 59.368 58.100 -0.028 0.000 1.181 51 Y CB 0.041 38.524 38.460 0.039 0.000 0.989 51 Y HN 0.223 nan 8.280 nan 0.000 0.527 52 I N 0.163 120.710 120.570 -0.038 0.000 2.226 52 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 52 I C 2.263 178.451 176.117 0.118 0.000 1.100 52 I CA 1.701 62.908 61.300 -0.156 0.000 1.374 52 I CB -1.099 36.602 38.000 -0.498 0.000 1.057 52 I HN 0.351 nan 8.210 nan 0.000 0.413 53 D N 0.973 121.428 120.400 0.092 0.000 2.104 53 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 53 D C 2.147 178.477 176.300 0.050 0.000 0.994 53 D CA 1.717 55.800 54.000 0.137 0.000 0.830 53 D CB -0.026 40.826 40.800 0.087 0.000 0.959 53 D HN 0.341 nan 8.370 nan 0.000 0.452 54 G N 0.956 109.725 108.800 -0.052 0.000 2.421 54 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 54 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 54 G C 2.032 176.860 174.900 -0.121 0.000 1.171 54 G CA 0.612 45.626 45.100 -0.143 0.000 0.775 54 G HN 0.350 nan 8.290 nan 0.000 0.543 55 I N 0.187 120.676 120.570 -0.136 0.000 2.194 55 I HA -0.248 3.922 4.170 -0.000 0.000 0.246 55 I C 2.547 178.597 176.117 -0.112 0.000 1.093 55 I CA 1.396 62.631 61.300 -0.108 0.000 1.355 55 I CB -0.239 37.655 38.000 -0.176 0.000 1.046 55 I HN 0.189 nan 8.210 nan 0.000 0.413 56 H N 0.427 119.454 119.070 -0.072 0.000 2.423 56 H HA -0.064 4.492 4.556 0.000 0.000 0.297 56 H C 2.107 177.370 175.328 -0.109 0.000 1.075 56 H CA 1.099 57.084 56.048 -0.105 0.000 1.342 56 H CB 0.028 29.656 29.762 -0.222 0.000 1.395 56 H HN 0.211 nan 8.280 nan 0.000 0.530 57 K N -0.649 119.751 120.400 -0.001 0.000 2.155 57 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 57 K C 1.689 178.296 176.600 0.011 0.000 1.052 57 K CA 0.875 57.132 56.287 -0.050 0.000 0.948 57 K CB -0.041 32.415 32.500 -0.072 0.000 0.728 57 K HN 0.513 nan 8.250 nan 0.000 0.448 58 H N 0.232 119.267 119.070 -0.058 0.000 2.423 58 H HA -0.071 4.485 4.556 -0.000 0.000 0.297 58 H C 2.110 177.463 175.328 0.042 0.000 1.075 58 H CA 0.581 56.614 56.048 -0.026 0.000 1.342 58 H CB 0.319 30.050 29.762 -0.051 0.000 1.395 58 H HN 0.010 nan 8.280 nan 0.000 0.530 59 L N 1.051 122.365 121.223 0.151 0.000 2.056 59 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 59 L C 2.524 179.452 176.870 0.096 0.000 1.078 59 L CA 1.449 56.364 54.840 0.124 0.000 0.749 59 L CB -0.567 41.448 42.059 -0.072 0.000 0.901 59 L HN 0.117 nan 8.230 nan 0.000 0.433 60 R N -0.404 120.082 120.500 -0.023 0.000 2.096 60 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 60 R C 1.709 178.024 176.300 0.024 0.000 1.139 60 R CA 2.125 58.138 56.100 -0.145 0.000 0.952 60 R CB -0.513 29.578 30.300 -0.349 0.000 0.854 60 R HN 0.421 nan 8.270 nan 0.000 0.436 61 D N -0.035 120.414 120.400 0.081 0.000 2.263 61 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 61 D C 1.199 177.602 176.300 0.172 0.000 0.971 61 D CA 1.314 55.395 54.000 0.135 0.000 0.867 61 D CB 0.024 40.910 40.800 0.144 0.000 0.929 61 D HN 0.422 nan 8.370 nan 0.000 0.492 62 A N 0.017 122.962 122.820 0.208 0.000 2.275 62 A HA 0.433 4.753 4.320 -0.000 0.000 0.212 62 A C 2.057 179.831 177.584 0.318 0.000 1.201 62 A CA 0.707 52.887 52.037 0.239 0.000 0.843 62 A CB 0.013 19.191 19.000 0.297 0.000 0.873 62 A HN 0.140 nan 8.150 nan 0.000 0.492 63 A N -0.413 122.619 122.820 0.354 0.000 1.930 63 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 63 A C 1.969 179.804 177.584 0.417 0.000 1.175 63 A CA 1.253 53.595 52.037 0.508 0.000 0.627 63 A CB -0.744 18.511 19.000 0.426 0.000 0.815 63 A HN 0.852 nan 8.150 nan 0.000 0.443 64 W N 0.747 122.078 121.300 0.052 0.000 2.358 64 W HA -0.214 4.446 4.660 -0.000 0.000 0.303 64 W C 2.140 178.659 176.519 -0.000 0.000 1.208 64 W CA 2.068 59.417 57.345 0.007 0.000 1.274 64 W CB -0.422 28.984 29.460 -0.090 0.000 1.138 64 W HN 0.591 nan 8.180 nan 0.000 0.515 65 Q N -0.588 119.295 119.800 0.138 0.000 2.084 65 Q HA -0.326 4.014 4.340 -0.000 0.000 0.202 65 Q C 2.332 178.079 176.000 -0.423 0.000 0.978 65 Q CA 2.247 57.905 55.803 -0.241 0.000 0.844 65 Q CB -0.647 27.886 28.738 -0.341 0.000 0.898 65 Q HN 0.422 nan 8.270 nan 0.000 0.426 66 H N -0.679 118.307 119.070 -0.139 0.000 2.321 66 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 66 H C 1.669 177.029 175.328 0.054 0.000 1.087 66 H CA 2.421 58.485 56.048 0.028 0.000 1.319 66 H CB -0.164 29.651 29.762 0.089 0.000 1.379 66 H HN 0.180 nan 8.280 nan 0.000 0.501 67 T N 0.749 115.270 114.554 -0.056 0.000 2.866 67 T HA 0.055 4.405 4.350 -0.000 0.000 0.250 67 T C 1.905 176.493 174.700 -0.187 0.000 1.033 67 T CA 1.036 63.081 62.100 -0.093 0.000 1.145 67 T CB 0.119 69.116 68.868 0.215 0.000 0.866 67 T HN 0.162 nan 8.240 nan 0.000 0.434 68 I N 1.462 121.823 120.570 -0.349 0.000 2.368 68 I HA -0.007 4.163 4.170 -0.000 0.000 0.238 68 I C 2.660 178.554 176.117 -0.371 0.000 1.076 68 I CA 1.293 62.269 61.300 -0.540 0.000 1.397 68 I CB -1.810 35.419 38.000 -1.286 0.000 1.141 68 I HN 0.221 nan 8.210 nan 0.000 0.430 69 T N 1.889 116.226 114.554 -0.361 0.000 2.652 69 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 69 T C 1.810 176.544 174.700 0.057 0.000 1.039 69 T CA 1.656 63.676 62.100 -0.133 0.000 1.153 69 T CB -0.314 68.467 68.868 -0.146 0.000 0.863 69 T HN 0.018 nan 8.240 nan 0.000 0.428 70 F N 1.110 120.963 119.950 -0.161 0.000 2.219 70 F HA 0.321 4.848 4.527 -0.000 0.000 0.294 70 F C 2.702 178.224 175.800 -0.463 0.000 1.086 70 F CA 0.187 58.022 58.000 -0.275 0.000 1.330 70 F CB -1.331 37.566 39.000 -0.171 0.000 1.047 70 F HN 0.243 nan 8.300 nan 0.000 0.495 71 G N -1.011 107.670 108.800 -0.197 0.000 2.453 71 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.215 71 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.215 71 G C 1.602 176.415 174.900 -0.144 0.000 1.147 71 G CA 0.360 45.242 45.100 -0.363 0.000 0.802 71 G HN 0.198 nan 8.290 nan 0.000 0.535 72 E N -0.044 120.134 120.200 -0.037 0.000 2.228 72 E HA 0.199 4.549 4.350 -0.000 0.000 0.197 72 E C 2.676 179.394 176.600 0.196 0.000 0.909 72 E CA -0.176 56.326 56.400 0.170 0.000 0.911 72 E CB -0.107 29.750 29.700 0.262 0.000 0.887 72 E HN 0.298 nan 8.360 nan 0.000 0.481 73 L N 0.828 122.015 121.223 -0.060 0.000 2.083 73 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 73 L C 2.305 179.129 176.870 -0.077 0.000 1.083 73 L CA 1.112 55.817 54.840 -0.224 0.000 0.752 73 L CB -0.288 41.598 42.059 -0.289 0.000 0.899 73 L HN -0.043 nan 8.230 nan 0.000 0.433 74 R N -0.018 120.384 120.500 -0.163 0.000 2.313 74 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 74 R C 1.953 178.302 176.300 0.081 0.000 0.958 74 R CA 0.461 56.393 56.100 -0.280 0.000 1.047 74 R CB -0.221 29.420 30.300 -1.098 0.000 0.955 74 R HN 0.322 nan 8.270 nan 0.000 0.481 75 G N 0.177 109.126 108.800 0.249 0.000 2.708 75 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.210 75 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.210 75 G C 0.982 176.044 174.900 0.270 0.000 1.141 75 G CA 0.529 45.829 45.100 0.333 0.000 0.788 75 G HN 0.438 nan 8.290 nan 0.000 0.531 76 G N 0.447 109.386 108.800 0.232 0.000 2.143 76 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.249 76 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.249 76 G C 0.940 175.932 174.900 0.154 0.000 0.981 76 G CA 0.568 45.770 45.100 0.171 0.000 0.665 76 G HN 0.969 nan 8.290 nan 0.000 0.528 77 R N -1.424 119.187 120.500 0.185 0.000 2.590 77 R HA 0.565 4.905 4.340 -0.000 0.000 0.410 77 R C -0.132 176.149 176.300 -0.032 0.000 1.010 77 R CA -0.616 55.545 56.100 0.101 0.000 1.155 77 R CB 0.193 30.569 30.300 0.128 0.000 1.455 77 R HN 0.182 nan 8.270 nan 0.000 0.567 78 F N 2.032 122.017 119.950 0.059 0.000 2.425 78 F HA 0.433 4.960 4.527 -0.000 0.000 0.331 78 F C 0.802 176.575 175.800 -0.045 0.000 1.085 78 F CA -1.565 56.409 58.000 -0.045 0.000 1.028 78 F CB 1.196 40.136 39.000 -0.100 0.000 1.177 78 F HN -0.044 nan 8.300 nan 0.000 0.487 79 I N -0.424 120.204 120.570 0.097 0.000 2.834 79 I HA 0.725 4.895 4.170 -0.000 0.000 0.305 79 I C 0.135 176.253 176.117 0.001 0.000 1.008 79 I CA -0.149 61.165 61.300 0.023 0.000 1.273 79 I CB 1.248 39.233 38.000 -0.026 0.000 1.432 79 I HN 0.620 nan 8.210 nan 0.000 0.557 80 T N 0.344 114.877 114.554 -0.035 0.000 2.888 80 T HA 0.860 5.210 4.350 -0.000 0.000 0.288 80 T C 0.339 174.997 174.700 -0.070 0.000 1.063 80 T CA -0.261 61.798 62.100 -0.067 0.000 1.010 80 T CB 0.913 69.738 68.868 -0.071 0.000 1.214 80 T HN 2.023 nan 8.240 nan 0.000 0.533 81 G N 0.791 109.543 108.800 -0.080 0.000 2.498 81 G HA2 0.282 4.242 3.960 -0.000 0.000 0.251 81 G HA3 0.282 4.242 3.960 -0.000 0.000 0.251 81 G C 0.160 175.016 174.900 -0.073 0.000 1.170 81 G CA 0.021 45.079 45.100 -0.070 0.000 0.944 81 G HN 1.869 nan 8.290 nan 0.000 0.567 82 A N 0.179 122.964 122.820 -0.058 0.000 2.331 82 A HA 0.781 5.101 4.320 -0.000 0.000 0.283 82 A C 0.940 178.495 177.584 -0.047 0.000 1.142 82 A CA 1.144 53.152 52.037 -0.048 0.000 0.812 82 A CB 0.454 19.439 19.000 -0.026 0.000 1.074 82 A HN 2.372 nan 8.150 nan 0.000 0.497 83 S N 2.207 117.882 115.700 -0.043 0.000 2.608 83 S HA 0.155 4.625 4.470 -0.000 0.000 0.261 83 S C 1.212 175.824 174.600 0.019 0.000 1.314 83 S CA 0.180 58.363 58.200 -0.027 0.000 0.992 83 S CB 0.708 63.896 63.200 -0.020 0.000 0.935 83 S HN 0.704 nan 8.310 nan 0.000 0.564 84 S N 0.527 116.248 115.700 0.034 0.000 2.392 84 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 84 S C 1.323 176.050 174.600 0.211 0.000 1.041 84 S CA 1.902 60.212 58.200 0.183 0.000 1.026 84 S CB -0.712 62.593 63.200 0.176 0.000 0.845 84 S HN 0.904 nan 8.310 nan 0.000 0.465 85 D N 0.212 120.695 120.400 0.139 0.000 2.363 85 D HA 0.265 4.905 4.640 -0.000 0.000 0.220 85 D C 0.824 177.157 176.300 0.055 0.000 0.994 85 D CA 0.923 54.981 54.000 0.097 0.000 0.890 85 D CB 0.009 40.889 40.800 0.134 0.000 0.906 85 D HN 0.460 nan 8.370 nan 0.000 0.530 89 V N 0.161 119.969 119.914 -0.178 0.000 2.953 89 V HA 0.835 4.955 4.120 -0.000 0.000 0.304 89 V C 0.682 176.577 176.094 -0.332 0.000 1.073 89 V CA -0.453 61.675 62.300 -0.287 0.000 1.064 89 V CB 1.332 32.981 31.823 -0.289 0.000 1.047 89 V HN 0.760 nan 8.190 nan 0.000 0.478 90 S N 1.465 116.846 115.700 -0.531 0.000 2.652 90 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 90 S C 0.539 174.935 174.600 -0.339 0.000 1.243 90 S CA 0.091 58.038 58.200 -0.422 0.000 0.999 90 S CB 0.306 63.232 63.200 -0.456 0.000 0.973 90 S HN 1.090 nan 8.310 nan 0.000 0.544 91 N N -0.171 118.423 118.700 -0.176 0.000 2.725 91 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 91 N C 0.940 176.342 175.510 -0.180 0.000 1.103 91 N CA 0.420 53.395 53.050 -0.126 0.000 0.707 91 N CB -1.146 37.324 38.487 -0.028 0.000 1.043 91 N HN 0.769 nan 8.380 nan 0.000 0.553 92 G N 0.375 109.066 108.800 -0.182 0.000 2.442 92 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.219 92 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.219 92 G C 1.159 175.943 174.900 -0.193 0.000 1.141 92 G CA 1.243 46.239 45.100 -0.173 0.000 0.763 92 G HN 0.393 nan 8.290 nan 0.000 0.554 93 D N 0.681 120.953 120.400 -0.213 0.000 2.117 93 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 93 D C 2.571 178.583 176.300 -0.481 0.000 0.987 93 D CA 0.569 54.387 54.000 -0.304 0.000 0.829 93 D CB -0.117 40.522 40.800 -0.269 0.000 0.961 93 D HN 0.379 nan 8.370 nan 0.000 0.460 94 I N 0.821 121.111 120.570 -0.467 0.000 2.163 94 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 94 I C 2.465 178.392 176.117 -0.317 0.000 1.085 94 I CA 0.832 61.829 61.300 -0.505 0.000 1.347 94 I CB -0.217 37.628 38.000 -0.259 0.000 1.044 94 I HN -0.055 nan 8.210 nan 0.000 0.408 95 I N 0.473 120.903 120.570 -0.234 0.000 2.264 95 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 95 I C 2.114 178.164 176.117 -0.112 0.000 1.111 95 I CA 1.480 62.693 61.300 -0.145 0.000 1.382 95 I CB -0.200 37.732 38.000 -0.114 0.000 1.060 95 I HN 0.204 nan 8.210 nan 0.000 0.418 96 L N 0.530 121.662 121.223 -0.152 0.000 2.599 96 L HA -0.008 4.332 4.340 -0.000 0.000 0.230 96 L C 0.565 177.362 176.870 -0.121 0.000 1.141 96 L CA 0.118 54.886 54.840 -0.120 0.000 0.877 96 L CB -0.208 41.772 42.059 -0.132 0.000 1.009 96 L HN 0.345 nan 8.230 nan 0.000 0.447 97 Q N -1.299 118.411 119.800 -0.151 0.000 2.494 97 Q HA -0.200 4.140 4.340 -0.000 0.000 0.266 97 Q C -0.553 175.411 176.000 -0.061 0.000 1.053 97 Q CA 0.542 56.319 55.803 -0.044 0.000 1.029 97 Q CB -2.394 26.344 28.738 0.001 0.000 1.423 97 Q HN 0.468 nan 8.270 nan 0.000 0.516 98 N N 0.687 119.204 118.700 -0.304 0.000 2.482 98 N HA 0.415 5.155 4.740 -0.000 0.000 0.242 98 N C -0.888 174.345 175.510 -0.462 0.000 1.100 98 N CA 0.271 53.135 53.050 -0.310 0.000 0.946 98 N CB -0.023 38.242 38.487 -0.370 0.000 1.227 98 N HN 0.066 nan 8.380 nan 0.000 0.508 99 F N 1.216 121.120 119.950 -0.076 0.000 2.539 99 F HA 0.327 4.854 4.527 -0.000 0.000 0.318 99 F C 0.093 176.015 175.800 0.204 0.000 1.135 99 F CA -0.735 57.270 58.000 0.010 0.000 0.915 99 F CB 1.772 40.755 39.000 -0.028 0.000 1.176 99 F HN 0.346 nan 8.300 nan 0.000 0.440 100 D N -0.574 120.022 120.400 0.325 0.000 2.865 100 D HA 0.121 4.761 4.640 -0.000 0.000 0.343 100 D C 0.085 176.467 176.300 0.137 0.000 1.372 100 D CA -0.701 53.479 54.000 0.300 0.000 0.862 100 D CB 0.193 41.171 40.800 0.296 0.000 1.425 100 D HN 0.484 nan 8.370 nan 0.000 0.501 101 E N -1.052 119.212 120.200 0.106 0.000 2.409 101 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 101 E C 0.611 177.219 176.600 0.014 0.000 1.024 101 E CA 1.432 57.852 56.400 0.033 0.000 0.861 101 E CB -0.477 29.243 29.700 0.033 0.000 0.788 101 E HN 0.492 nan 8.360 nan 0.000 0.521 102 T N -2.775 111.799 114.554 0.034 0.000 3.044 102 T HA 0.155 4.505 4.350 -0.000 0.000 0.260 102 T C -0.332 174.135 174.700 -0.389 0.000 1.019 102 T CA -0.481 61.534 62.100 -0.142 0.000 0.921 102 T CB -0.087 68.678 68.868 -0.172 0.000 1.053 102 T HN 0.181 nan 8.240 nan 0.000 0.533 103 H N 1.350 120.398 119.070 -0.036 0.000 2.607 103 H HA 0.432 4.987 4.556 -0.000 0.000 0.248 103 H C 0.810 176.090 175.328 -0.081 0.000 1.355 103 H CA -0.375 55.612 56.048 -0.103 0.000 1.524 103 H CB 1.009 30.670 29.762 -0.168 0.000 1.563 103 H HN 0.285 nan 8.280 nan 0.000 0.509 104 T N -2.022 112.575 114.554 0.073 0.000 3.054 104 T HA 0.341 4.691 4.350 -0.000 0.000 0.255 104 T C 1.807 176.749 174.700 0.403 0.000 1.035 104 T CA 0.409 62.648 62.100 0.233 0.000 0.941 104 T CB 0.344 69.305 68.868 0.155 0.000 1.026 104 T HN 0.658 nan 8.240 nan 0.000 0.533 105 G N 1.536 110.451 108.800 0.192 0.000 3.444 105 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.222 105 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.222 105 G C 0.243 175.354 174.900 0.351 0.000 1.358 105 G CA 0.787 46.056 45.100 0.282 0.000 0.880 105 G HN 1.675 nan 8.290 nan 0.000 0.555 106 V N -2.204 117.978 119.914 0.445 0.000 3.074 106 V HA 0.954 5.074 4.120 -0.000 0.000 0.314 106 V C 0.042 176.271 176.094 0.225 0.000 1.117 106 V CA 0.190 62.668 62.300 0.296 0.000 1.014 106 V CB 1.803 33.817 31.823 0.318 0.000 1.057 106 V HN 0.896 nan 8.190 nan 0.000 0.438 107 S N 0.659 116.443 115.700 0.141 0.000 2.681 107 S HA 0.610 5.080 4.470 -0.000 0.000 0.299 107 S C -0.356 174.289 174.600 0.076 0.000 1.113 107 S CA -0.839 57.406 58.200 0.076 0.000 1.013 107 S CB 1.122 64.348 63.200 0.043 0.000 1.076 107 S HN 0.924 nan 8.310 nan 0.000 0.534 108 K N 0.598 121.003 120.400 0.009 0.000 3.148 108 K HA -0.185 4.135 4.320 -0.000 0.000 0.267 108 K C -0.945 175.771 176.600 0.194 0.000 0.996 108 K CA 0.310 56.636 56.287 0.065 0.000 0.737 108 K CB -1.868 30.693 32.500 0.101 0.000 1.308 108 K HN 0.645 nan 8.250 nan 0.000 0.470 109 F N -0.834 119.133 119.950 0.027 0.000 3.090 109 F HA -0.281 4.246 4.527 -0.000 0.000 0.282 109 F C 1.353 177.236 175.800 0.138 0.000 0.923 109 F CA 1.859 59.825 58.000 -0.056 0.000 0.977 109 F CB -2.000 36.960 39.000 -0.067 0.000 0.954 109 F HN 0.638 nan 8.300 nan 0.000 0.695 110 G N -0.194 108.804 108.800 0.331 0.000 2.153 110 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 110 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 110 G C 0.296 175.271 174.900 0.125 0.000 0.994 110 G CA 0.658 45.920 45.100 0.271 0.000 0.698 110 G HN 0.845 nan 8.290 nan 0.000 0.521 111 D N -1.820 118.648 120.400 0.114 0.000 2.811 111 D HA -0.195 4.445 4.640 -0.000 0.000 0.231 111 D C 1.549 177.804 176.300 -0.075 0.000 1.157 111 D CA 1.503 55.533 54.000 0.050 0.000 0.716 111 D CB -1.150 39.675 40.800 0.043 0.000 1.077 111 D HN 0.611 nan 8.370 nan 0.000 0.428 112 L N -1.196 119.922 121.223 -0.175 0.000 2.446 112 L HA 0.084 4.423 4.340 -0.000 0.000 0.219 112 L C 1.974 178.492 176.870 -0.588 0.000 1.116 112 L CA 0.024 54.587 54.840 -0.461 0.000 0.844 112 L CB -0.229 41.520 42.059 -0.517 0.000 0.970 112 L HN 0.037 nan 8.230 nan 0.000 0.457 113 F N 0.647 120.453 119.950 -0.239 0.000 2.325 113 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 113 F C 2.453 178.135 175.800 -0.196 0.000 1.090 113 F CA 1.137 58.998 58.000 -0.232 0.000 1.392 113 F CB -0.900 38.007 39.000 -0.156 0.000 1.053 113 F HN 0.014 nan 8.300 nan 0.000 0.521 114 G N -0.094 108.688 108.800 -0.029 0.000 2.421 114 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 114 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 114 G C 1.860 176.674 174.900 -0.144 0.000 1.171 114 G CA 0.609 45.688 45.100 -0.034 0.000 0.775 114 G HN 0.214 nan 8.290 nan 0.000 0.543 115 R N -0.118 120.131 120.500 -0.418 0.000 2.083 115 R HA 0.029 4.369 4.340 -0.000 0.000 0.237 115 R C 2.613 178.692 176.300 -0.368 0.000 1.137 115 R CA 1.274 57.025 56.100 -0.582 0.000 0.951 115 R CB -0.447 29.249 30.300 -1.005 0.000 0.851 115 R HN 0.376 nan 8.270 nan 0.000 0.434 116 I N 0.149 120.461 120.570 -0.429 0.000 2.208 116 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 116 I C 2.085 178.186 176.117 -0.028 0.000 1.097 116 I CA 1.494 62.659 61.300 -0.225 0.000 1.363 116 I CB -0.411 37.427 38.000 -0.270 0.000 1.051 116 I HN 0.236 nan 8.210 nan 0.000 0.413 117 T N 0.674 115.233 114.554 0.008 0.000 2.720 117 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 117 T C 1.654 176.414 174.700 0.099 0.000 1.037 117 T CA 1.559 63.697 62.100 0.064 0.000 1.144 117 T CB -0.321 68.587 68.868 0.067 0.000 0.864 117 T HN 0.306 nan 8.240 nan 0.000 0.444 118 N N 1.161 119.937 118.700 0.127 0.000 2.244 118 N HA 0.050 4.790 4.740 -0.000 0.000 0.183 118 N C 1.821 177.524 175.510 0.321 0.000 1.016 118 N CA 0.677 53.898 53.050 0.285 0.000 0.866 118 N CB -0.535 38.113 38.487 0.268 0.000 0.980 118 N HN 0.365 nan 8.380 nan 0.000 0.430 119 L N 0.664 121.981 121.223 0.158 0.000 2.017 119 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 119 L C 1.705 178.632 176.870 0.096 0.000 1.073 119 L CA 0.980 55.886 54.840 0.109 0.000 0.745 119 L CB -0.557 41.512 42.059 0.015 0.000 0.894 119 L HN 0.133 nan 8.230 nan 0.000 0.432 120 N N 0.422 119.162 118.700 0.066 0.000 2.104 120 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 120 N C 1.789 177.318 175.510 0.031 0.000 1.024 120 N CA 1.200 54.269 53.050 0.032 0.000 0.853 120 N CB -0.519 37.995 38.487 0.044 0.000 1.008 120 N HN 0.151 nan 8.380 nan 0.000 0.424 121 L N 0.189 121.447 121.223 0.057 0.000 2.046 121 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 121 L C 2.060 178.900 176.870 -0.051 0.000 1.077 121 L CA 1.285 56.110 54.840 -0.025 0.000 0.747 121 L CB -0.888 41.163 42.059 -0.014 0.000 0.896 121 L HN 0.060 nan 8.230 nan 0.000 0.432 122 F N -0.221 119.695 119.950 -0.057 0.000 2.126 122 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 122 F C 2.224 178.019 175.800 -0.009 0.000 1.096 122 F CA 1.885 59.886 58.000 0.002 0.000 1.255 122 F CB -0.139 38.930 39.000 0.115 0.000 0.997 122 F HN 0.070 nan 8.300 nan 0.000 0.479 123 I N -0.071 120.573 120.570 0.124 0.000 2.179 123 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 123 I C 2.725 178.810 176.117 -0.052 0.000 1.088 123 I CA 1.156 62.454 61.300 -0.004 0.000 1.357 123 I CB -0.981 36.932 38.000 -0.145 0.000 1.051 123 I HN 0.218 nan 8.210 nan 0.000 0.409 124 A N 0.936 123.720 122.820 -0.059 0.000 1.892 124 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 124 A C 2.401 179.914 177.584 -0.119 0.000 1.188 124 A CA 1.792 53.785 52.037 -0.073 0.000 0.631 124 A CB -0.640 18.312 19.000 -0.081 0.000 0.822 124 A HN 0.347 nan 8.150 nan 0.000 0.447 125 R N -1.240 119.142 120.500 -0.197 0.000 2.115 125 R HA 0.022 4.362 4.340 -0.000 0.000 0.226 125 R C 1.748 177.969 176.300 -0.132 0.000 1.100 125 R CA 1.317 57.291 56.100 -0.211 0.000 0.980 125 R CB -0.192 29.866 30.300 -0.404 0.000 0.875 125 R HN 0.424 nan 8.270 nan 0.000 0.445 126 V N -0.228 119.548 119.914 -0.231 0.000 3.125 126 V HA -0.067 4.053 4.120 -0.000 0.000 0.249 126 V C 1.871 177.874 176.094 -0.152 0.000 1.113 126 V CA 1.162 63.305 62.300 -0.261 0.000 1.106 126 V CB 0.420 31.884 31.823 -0.598 0.000 0.768 126 V HN 0.282 nan 8.190 nan 0.000 0.468 127 T N 0.518 115.024 114.554 -0.080 0.000 2.685 127 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 127 T C 1.127 175.826 174.700 -0.001 0.000 1.034 127 T CA 1.935 64.038 62.100 0.006 0.000 1.149 127 T CB -0.216 68.696 68.868 0.072 0.000 0.860 127 T HN 0.442 nan 8.240 nan 0.000 0.449 128 D N 0.649 121.031 120.400 -0.031 0.000 2.501 128 D HA 0.409 5.049 4.640 -0.000 0.000 0.226 128 D C 0.210 176.467 176.300 -0.073 0.000 1.198 128 D CA -0.121 53.861 54.000 -0.031 0.000 0.830 128 D CB 0.099 40.894 40.800 -0.009 0.000 1.014 128 D HN 0.352 nan 8.370 nan 0.000 0.496 129 A N 0.730 123.455 122.820 -0.159 0.000 2.462 129 A HA 0.306 4.626 4.320 -0.000 0.000 0.243 129 A C 1.442 178.831 177.584 -0.326 0.000 1.076 129 A CA 0.117 51.956 52.037 -0.330 0.000 0.773 129 A CB 0.336 18.894 19.000 -0.738 0.000 1.010 129 A HN 0.161 nan 8.150 nan 0.000 0.493 130 T N -1.481 112.931 114.554 -0.237 0.000 3.054 130 T HA 0.081 4.431 4.350 -0.000 0.000 0.255 130 T C 0.781 175.441 174.700 -0.066 0.000 1.035 130 T CA 0.894 62.932 62.100 -0.104 0.000 0.941 130 T CB -0.438 68.432 68.868 0.004 0.000 1.026 130 T HN 0.818 nan 8.240 nan 0.000 0.533 131 Y N 0.961 121.270 120.300 0.014 0.000 2.466 131 Y HA 0.657 5.207 4.550 -0.000 0.000 0.272 131 Y C 0.192 176.091 175.900 -0.002 0.000 1.169 131 Y CA -1.427 56.678 58.100 0.009 0.000 1.285 131 Y CB -0.431 38.038 38.460 0.015 0.000 1.078 131 Y HN 0.101 nan 8.280 nan 0.000 0.523 132 L N 1.275 122.367 121.223 -0.217 0.000 2.334 132 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 132 L C 0.423 177.241 176.870 -0.088 0.000 1.013 132 L CA -1.386 53.383 54.840 -0.118 0.000 0.816 132 L CB 1.809 43.762 42.059 -0.176 0.000 1.278 132 L HN 0.192 nan 8.230 nan 0.000 0.431 133 S N -0.526 115.140 115.700 -0.057 0.000 2.566 133 S HA -0.006 4.464 4.470 -0.000 0.000 0.280 133 S C 0.522 175.107 174.600 -0.025 0.000 1.343 133 S CA -0.566 57.617 58.200 -0.028 0.000 1.036 133 S CB 0.805 64.001 63.200 -0.007 0.000 0.866 133 S HN 0.611 nan 8.310 nan 0.000 0.526 134 D N 1.337 121.740 120.400 0.003 0.000 2.133 134 D HA -0.058 4.582 4.640 -0.000 0.000 0.195 134 D C 0.795 177.132 176.300 0.061 0.000 0.997 134 D CA 1.498 55.517 54.000 0.031 0.000 0.840 134 D CB -0.486 40.339 40.800 0.041 0.000 0.947 134 D HN 0.726 nan 8.370 nan 0.000 0.452 138 N N 1.049 119.811 118.700 0.104 0.000 2.188 138 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 138 N C 1.490 177.071 175.510 0.119 0.000 1.018 138 N CA 1.273 54.425 53.050 0.171 0.000 0.858 138 N CB -0.305 38.346 38.487 0.273 0.000 0.989 138 N HN 0.162 nan 8.380 nan 0.000 0.426 139 F N 0.882 120.889 119.950 0.095 0.000 2.102 139 F HA -0.197 4.330 4.527 0.000 0.000 0.298 139 F C 1.919 177.856 175.800 0.229 0.000 1.105 139 F CA 1.286 59.408 58.000 0.203 0.000 1.239 139 F CB -0.268 38.914 39.000 0.303 0.000 0.991 139 F HN -0.025 nan 8.300 nan 0.000 0.474 140 Y N 0.378 120.818 120.300 0.232 0.000 2.181 140 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 140 Y C 2.436 178.317 175.900 -0.031 0.000 1.146 140 Y CA 1.058 59.243 58.100 0.142 0.000 1.164 140 Y CB -1.292 37.353 38.460 0.308 0.000 0.982 140 Y HN 0.090 nan 8.280 nan 0.000 0.515 141 L N -1.169 120.081 121.223 0.044 0.000 2.093 141 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 141 L C 2.671 179.409 176.870 -0.221 0.000 1.085 141 L CA 1.150 55.875 54.840 -0.192 0.000 0.755 141 L CB -1.085 40.478 42.059 -0.827 0.000 0.904 141 L HN 0.239 nan 8.230 nan 0.000 0.435 142 G N -0.276 108.225 108.800 -0.497 0.000 2.440 142 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.218 142 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.218 142 G C 1.434 175.932 174.900 -0.671 0.000 1.154 142 G CA 0.687 45.173 45.100 -1.025 0.000 0.767 142 G HN 0.414 nan 8.290 nan 0.000 0.552 143 E N -0.309 119.661 120.200 -0.384 0.000 2.072 143 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 143 E C 2.735 179.222 176.600 -0.189 0.000 0.985 143 E CA 0.922 57.332 56.400 0.016 0.000 0.801 143 E CB -0.074 29.735 29.700 0.181 0.000 0.750 143 E HN 0.325 nan 8.360 nan 0.000 0.452 144 V N 0.367 120.169 119.914 -0.187 0.000 2.488 144 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 144 V C 1.729 177.697 176.094 -0.210 0.000 1.046 144 V CA 1.414 63.567 62.300 -0.245 0.000 1.053 144 V CB -0.482 31.193 31.823 -0.248 0.000 0.679 144 V HN 0.250 nan 8.190 nan 0.000 0.458 145 Y N 1.356 121.579 120.300 -0.127 0.000 2.242 145 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 145 Y C 2.538 178.375 175.900 -0.105 0.000 1.137 145 Y CA 1.506 59.569 58.100 -0.062 0.000 1.181 145 Y CB -0.968 37.496 38.460 0.007 0.000 0.989 145 Y HN 0.271 nan 8.280 nan 0.000 0.527 146 G N -0.086 108.704 108.800 -0.017 0.000 2.446 146 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 146 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 146 G C 1.625 176.174 174.900 -0.584 0.000 1.168 146 G CA 1.069 46.064 45.100 -0.175 0.000 0.771 146 G HN 0.363 nan 8.290 nan 0.000 0.551 147 L N -0.447 120.313 121.223 -0.772 0.000 2.217 147 L HA 0.080 4.420 4.340 -0.000 0.000 0.211 147 L C 2.897 179.603 176.870 -0.273 0.000 1.107 147 L CA 0.701 55.077 54.840 -0.773 0.000 0.783 147 L CB -0.253 41.373 42.059 -0.722 0.000 0.919 147 L HN 0.189 nan 8.230 nan 0.000 0.442 148 R N 0.289 120.728 120.500 -0.102 0.000 2.090 148 R HA -0.119 4.221 4.340 -0.000 0.000 0.228 148 R C 2.386 178.795 176.300 0.183 0.000 1.110 148 R CA 1.211 57.373 56.100 0.102 0.000 0.973 148 R CB -0.156 30.205 30.300 0.103 0.000 0.869 148 R HN 0.303 nan 8.270 nan 0.000 0.440 149 A N 0.572 123.448 122.820 0.092 0.000 1.883 149 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 149 A C 1.977 179.610 177.584 0.082 0.000 1.186 149 A CA 1.472 53.563 52.037 0.090 0.000 0.624 149 A CB -0.863 18.162 19.000 0.041 0.000 0.822 149 A HN 0.533 nan 8.150 nan 0.000 0.444 150 F N -0.663 119.174 119.950 -0.188 0.000 2.069 150 F HA -0.234 4.293 4.527 0.000 0.000 0.298 150 F C 2.155 177.860 175.800 -0.159 0.000 1.113 150 F CA 2.031 59.891 58.000 -0.232 0.000 1.214 150 F CB -0.451 38.189 39.000 -0.600 0.000 0.978 150 F HN 0.294 nan 8.300 nan 0.000 0.474 151 Y N -1.073 119.187 120.300 -0.067 0.000 2.163 151 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 151 Y C 2.361 178.077 175.900 -0.307 0.000 1.136 151 Y CA 1.837 59.792 58.100 -0.241 0.000 1.147 151 Y CB -1.349 36.943 38.460 -0.281 0.000 0.987 151 Y HN 0.097 nan 8.280 nan 0.000 0.509 152 Y N -2.012 118.303 120.300 0.025 0.000 2.352 152 Y HA -0.230 4.320 4.550 -0.000 0.000 0.292 152 Y C 2.263 178.149 175.900 -0.022 0.000 1.136 152 Y CA 0.998 59.087 58.100 -0.018 0.000 1.227 152 Y CB -0.688 37.774 38.460 0.004 0.000 0.991 152 Y HN 0.141 nan 8.280 nan 0.000 0.545 153 F N 0.797 120.661 119.950 -0.143 0.000 2.206 153 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 153 F C 1.786 177.328 175.800 -0.429 0.000 1.090 153 F CA 1.249 59.058 58.000 -0.317 0.000 1.323 153 F CB -0.481 38.291 39.000 -0.381 0.000 1.028 153 F HN -0.068 nan 8.300 nan 0.000 0.492 154 D N 0.588 120.673 120.400 -0.525 0.000 2.104 154 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 154 D C 2.489 178.506 176.300 -0.471 0.000 0.994 154 D CA 1.589 55.245 54.000 -0.574 0.000 0.830 154 D CB -0.532 40.115 40.800 -0.255 0.000 0.959 154 D HN 0.297 nan 8.370 nan 0.000 0.452 155 L N -0.422 120.670 121.223 -0.218 0.000 2.046 155 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 155 L C 2.398 179.284 176.870 0.026 0.000 1.077 155 L CA 1.047 55.871 54.840 -0.026 0.000 0.747 155 L CB -0.474 41.586 42.059 0.002 0.000 0.896 155 L HN 0.126 nan 8.230 nan 0.000 0.432 156 Y N 0.908 121.119 120.300 -0.148 0.000 2.200 156 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 156 Y C 2.716 178.443 175.900 -0.287 0.000 1.137 156 Y CA 1.457 59.475 58.100 -0.136 0.000 1.163 156 Y CB -0.105 38.293 38.460 -0.104 0.000 0.988 156 Y HN -0.033 nan 8.280 nan 0.000 0.518 157 R N -0.447 119.771 120.500 -0.470 0.000 2.115 157 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 157 R C 1.908 178.055 176.300 -0.256 0.000 1.100 157 R CA 1.294 57.004 56.100 -0.650 0.000 0.980 157 R CB -0.090 29.248 30.300 -1.605 0.000 0.875 157 R HN 0.362 nan 8.270 nan 0.000 0.445 158 I N -0.920 119.376 120.570 -0.457 0.000 2.339 158 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 158 I C 1.298 177.054 176.117 -0.602 0.000 1.096 158 I CA 1.590 62.416 61.300 -0.790 0.000 1.408 158 I CB -0.383 36.642 38.000 -1.624 0.000 1.092 158 I HN 0.108 nan 8.210 nan 0.000 0.423 159 Y N 0.172 120.398 120.300 -0.123 0.000 2.444 159 Y HA 0.406 4.956 4.550 -0.000 0.000 0.252 159 Y C 1.811 177.724 175.900 0.023 0.000 1.091 159 Y CA 0.416 58.540 58.100 0.039 0.000 1.276 159 Y CB -0.059 38.498 38.460 0.162 0.000 1.170 159 Y HN 0.264 nan 8.280 nan 0.000 0.517 160 G N 0.590 109.387 108.800 -0.006 0.000 2.609 160 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.288 160 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.288 160 G C 0.755 175.660 174.900 0.007 0.000 1.211 160 G CA -0.307 44.698 45.100 -0.160 0.000 0.963 160 G HN 0.692 nan 8.290 nan 0.000 0.541 161 G N 0.280 109.132 108.800 0.088 0.000 2.406 161 G HA2 0.693 4.653 3.960 -0.000 0.000 0.251 161 G HA3 0.693 4.653 3.960 -0.000 0.000 0.251 161 G C 0.064 175.059 174.900 0.159 0.000 1.271 161 G CA 1.119 46.295 45.100 0.126 0.000 0.859 161 G HN 2.043 nan 8.290 nan 0.000 0.540 162 V N -0.184 119.802 119.914 0.120 0.000 3.159 162 V HA 0.762 4.882 4.120 -0.000 0.000 0.308 162 V C -2.875 173.215 176.094 -0.007 0.000 1.190 162 V CA -2.876 59.434 62.300 0.017 0.000 1.037 162 V CB 1.988 33.838 31.823 0.045 0.000 1.060 162 V HN 0.519 nan 8.190 nan 0.000 0.437 163 P HA 0.272 nan 4.420 nan 0.000 0.265 163 P C -0.567 176.739 177.300 0.009 0.000 1.193 163 P CA 0.282 63.269 63.100 -0.187 0.000 0.765 163 P CB 0.250 31.635 31.700 -0.525 0.000 0.823 164 L N 4.709 125.926 121.223 -0.009 0.000 2.352 164 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 164 L C 0.867 177.761 176.870 0.040 0.000 1.109 164 L CA -0.202 54.642 54.840 0.006 0.000 0.952 164 L CB -0.057 41.942 42.059 -0.101 0.000 1.314 164 L HN 0.194 nan 8.230 nan 0.000 0.427 165 R N 4.407 125.020 120.500 0.188 0.000 2.210 165 R HA 0.269 4.609 4.340 -0.000 0.000 0.338 165 R C 0.306 176.721 176.300 0.192 0.000 1.062 165 R CA -0.136 56.045 56.100 0.135 0.000 0.902 165 R CB 0.998 31.363 30.300 0.108 0.000 1.050 165 R HN 0.657 nan 8.270 nan 0.000 0.461 166 L N 0.898 122.174 121.223 0.088 0.000 2.878 166 L HA 0.126 4.466 4.340 -0.000 0.000 0.253 166 L C 0.668 177.565 176.870 0.045 0.000 1.135 166 L CA 0.124 55.007 54.840 0.073 0.000 0.943 166 L CB 0.836 42.914 42.059 0.032 0.000 1.307 166 L HN 0.631 nan 8.230 nan 0.000 0.545 184 R N 1.308 121.805 120.500 -0.004 0.000 2.449 184 R HA 0.415 4.755 4.340 -0.000 0.000 0.296 184 R C 0.221 176.532 176.300 0.020 0.000 1.047 184 R CA 0.140 56.245 56.100 0.007 0.000 1.018 184 R CB 0.588 30.929 30.300 0.068 0.000 0.962 184 R HN 0.648 nan 8.270 nan 0.000 0.428 185 S N 1.232 116.942 115.700 0.016 0.000 2.614 185 S HA 0.083 4.553 4.470 -0.000 0.000 0.265 185 S C 0.573 175.206 174.600 0.055 0.000 1.303 185 S CA -0.689 57.526 58.200 0.026 0.000 1.000 185 S CB 1.095 64.300 63.200 0.009 0.000 0.935 185 S HN 0.679 nan 8.310 nan 0.000 0.551 186 T N 0.143 114.732 114.554 0.057 0.000 2.813 186 T HA 0.209 4.559 4.350 -0.000 0.000 0.297 186 T C -2.106 172.659 174.700 0.109 0.000 1.036 186 T CA -1.382 60.763 62.100 0.076 0.000 1.044 186 T CB 0.152 69.061 68.868 0.069 0.000 0.993 186 T HN 0.182 nan 8.240 nan 0.000 0.535 187 P HA -0.104 nan 4.420 nan 0.000 0.215 187 P C 1.576 179.061 177.300 0.309 0.000 1.157 187 P CA 1.271 64.497 63.100 0.210 0.000 0.874 187 P CB 0.038 31.796 31.700 0.096 0.000 0.790 188 K N 0.097 120.614 120.400 0.195 0.000 2.063 188 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 188 K C 1.975 178.623 176.600 0.080 0.000 1.048 188 K CA 1.701 58.069 56.287 0.136 0.000 0.928 188 K CB -0.265 32.291 32.500 0.093 0.000 0.713 188 K HN 0.115 nan 8.250 nan 0.000 0.442 189 E N 0.095 120.335 120.200 0.066 0.000 2.077 189 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 189 E C 0.866 177.464 176.600 -0.004 0.000 0.989 189 E CA 0.727 57.140 56.400 0.023 0.000 0.800 189 E CB 0.046 29.756 29.700 0.017 0.000 0.746 189 E HN 0.049 nan 8.360 nan 0.000 0.452 193 Q N 1.656 121.397 119.800 -0.098 0.000 2.083 193 Q HA 0.227 4.567 4.340 -0.000 0.000 0.198 193 Q C 1.992 177.938 176.000 -0.091 0.000 0.969 193 Q CA 1.663 57.401 55.803 -0.108 0.000 0.838 193 Q CB -0.548 28.066 28.738 -0.207 0.000 0.900 193 Q HN 0.652 nan 8.270 nan 0.000 0.436 194 I N 0.265 120.761 120.570 -0.124 0.000 2.118 194 I HA -0.354 3.815 4.170 -0.000 0.000 0.241 194 I C 2.169 178.232 176.117 -0.090 0.000 1.070 194 I CA 1.661 62.901 61.300 -0.100 0.000 1.327 194 I CB -0.250 37.646 38.000 -0.173 0.000 1.034 194 I HN 0.202 nan 8.210 nan 0.000 0.405 195 K N -0.089 120.239 120.400 -0.121 0.000 2.097 195 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 195 K C 2.336 178.938 176.600 0.004 0.000 1.050 195 K CA 1.448 57.697 56.287 -0.062 0.000 0.938 195 K CB -0.218 32.230 32.500 -0.086 0.000 0.718 195 K HN 0.171 nan 8.250 nan 0.000 0.442 196 S N 1.427 117.122 115.700 -0.008 0.000 2.370 196 S HA -0.191 4.278 4.470 -0.000 0.000 0.226 196 S C 1.451 176.061 174.600 0.017 0.000 1.033 196 S CA 1.717 59.920 58.200 0.004 0.000 1.011 196 S CB -0.251 62.952 63.200 0.005 0.000 0.852 196 S HN 0.194 nan 8.310 nan 0.000 0.457 197 D N 1.058 121.494 120.400 0.061 0.000 2.144 197 D HA -0.019 4.621 4.640 -0.000 0.000 0.199 197 D C 1.954 178.314 176.300 0.100 0.000 0.984 197 D CA 0.836 54.926 54.000 0.149 0.000 0.834 197 D CB -0.370 40.553 40.800 0.204 0.000 0.955 197 D HN 0.399 nan 8.370 nan 0.000 0.465 198 L N 0.689 121.947 121.223 0.059 0.000 2.056 198 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 198 L C 2.085 178.976 176.870 0.036 0.000 1.078 198 L CA 0.794 55.670 54.840 0.061 0.000 0.749 198 L CB -0.346 41.739 42.059 0.042 0.000 0.901 198 L HN -0.036 nan 8.230 nan 0.000 0.433 199 N N 0.138 118.845 118.700 0.012 0.000 2.120 199 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 199 N C 1.822 177.292 175.510 -0.067 0.000 1.024 199 N CA 1.128 54.168 53.050 -0.016 0.000 0.852 199 N CB -0.164 38.315 38.487 -0.014 0.000 1.003 199 N HN 0.120 nan 8.380 nan 0.000 0.424 200 K N 1.255 121.575 120.400 -0.134 0.000 2.057 200 K HA 0.048 4.367 4.320 -0.000 0.000 0.207 200 K C 1.072 177.572 176.600 -0.167 0.000 1.049 200 K CA 0.298 56.404 56.287 -0.300 0.000 0.931 200 K CB -0.539 31.579 32.500 -0.636 0.000 0.714 200 K HN 0.065 nan 8.250 nan 0.000 0.440 204 Y N 0.100 120.353 120.300 -0.078 0.000 2.220 204 Y HA -0.007 4.543 4.550 -0.000 0.000 0.291 204 Y C 1.929 177.826 175.900 -0.005 0.000 1.129 204 Y CA 1.637 59.687 58.100 -0.083 0.000 1.161 204 Y CB -0.191 38.166 38.460 -0.172 0.000 0.997 204 Y HN 0.137 nan 8.280 nan 0.000 0.522 205 F N -0.356 119.706 119.950 0.186 0.000 2.216 205 F HA 0.009 4.536 4.527 -0.000 0.000 0.300 205 F C 2.171 178.043 175.800 0.120 0.000 1.085 205 F CA 1.070 59.150 58.000 0.134 0.000 1.326 205 F CB -1.074 37.972 39.000 0.078 0.000 1.027 205 F HN 0.172 nan 8.300 nan 0.000 0.497 206 G N 0.233 109.186 108.800 0.256 0.000 2.660 206 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.321 206 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.321 206 G C 0.476 175.452 174.900 0.127 0.000 1.246 206 G CA 0.536 45.724 45.100 0.146 0.000 1.000 206 G HN 0.336 nan 8.290 nan 0.000 0.550 210 D N -0.040 120.304 120.400 -0.093 0.000 2.424 210 D HA 0.080 4.720 4.640 -0.000 0.000 0.244 210 D C 0.622 176.880 176.300 -0.069 0.000 1.134 210 D CA 0.092 54.048 54.000 -0.073 0.000 0.881 210 D CB 0.435 41.177 40.800 -0.096 0.000 1.191 210 D HN 0.002 nan 8.370 nan 0.000 0.445 211 F N 1.180 121.164 119.950 0.056 0.000 2.558 211 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 211 F C 1.339 177.181 175.800 0.071 0.000 1.119 211 F CA 0.377 58.425 58.000 0.080 0.000 1.451 211 F CB 0.323 39.355 39.000 0.053 0.000 1.091 211 F HN 0.278 nan 8.300 nan 0.000 0.563 212 D N -1.158 119.309 120.400 0.111 0.000 3.256 212 D HA 0.146 4.786 4.640 -0.000 0.000 0.332 212 D C -1.945 174.232 176.300 -0.204 0.000 1.327 212 D CA -1.261 52.740 54.000 0.002 0.000 0.735 212 D CB 0.344 41.175 40.800 0.051 0.000 1.280 212 D HN -0.102 nan 8.370 nan 0.000 0.572 213 P HA -0.080 nan 4.420 nan 0.000 0.223 213 P C 0.502 177.234 177.300 -0.947 0.000 1.151 213 P CA 0.730 63.376 63.100 -0.756 0.000 0.787 213 P CB 0.104 31.116 31.700 -1.147 0.000 0.788 214 Y N -0.504 119.655 120.300 -0.236 0.000 2.584 214 Y HA 0.275 4.825 4.550 -0.000 0.000 0.254 214 Y C 0.799 176.627 175.900 -0.121 0.000 1.177 214 Y CA -0.773 57.228 58.100 -0.166 0.000 1.216 214 Y CB -0.056 38.302 38.460 -0.170 0.000 1.172 214 Y HN -0.228 nan 8.280 nan 0.000 0.529 215 K N 0.320 120.685 120.400 -0.059 0.000 3.035 215 K HA -0.232 4.088 4.320 -0.000 0.000 0.262 215 K C 0.532 177.132 176.600 0.000 0.000 1.024 215 K CA 0.355 56.628 56.287 -0.022 0.000 0.748 215 K CB -1.157 31.335 32.500 -0.013 0.000 1.247 215 K HN 0.429 nan 8.250 nan 0.000 0.482 216 R N -0.363 120.118 120.500 -0.031 0.000 2.254 216 R HA 0.119 4.459 4.340 -0.000 0.000 0.195 216 R C 1.080 177.459 176.300 0.132 0.000 0.957 216 R CA 1.010 57.090 56.100 -0.032 0.000 1.024 216 R CB 0.766 30.875 30.300 -0.319 0.000 0.952 216 R HN 0.392 nan 8.270 nan 0.000 0.484 217 G N 1.699 110.590 108.800 0.151 0.000 1.968 217 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.183 217 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.183 217 G C -1.184 173.848 174.900 0.219 0.000 1.665 217 G CA -0.899 44.334 45.100 0.221 0.000 1.015 217 G HN -0.002 nan 8.290 nan 0.000 0.624 218 K N 1.835 122.297 120.400 0.104 0.000 2.412 218 K HA 0.335 4.655 4.320 -0.000 0.000 0.281 218 K C 1.059 177.677 176.600 0.030 0.000 1.027 218 K CA 0.117 56.453 56.287 0.081 0.000 0.989 218 K CB 0.157 32.664 32.500 0.012 0.000 0.935 218 K HN 0.541 nan 8.250 nan 0.000 0.475 219 K N 0.619 121.062 120.400 0.072 0.000 3.426 219 K HA -0.191 4.129 4.320 -0.000 0.000 0.315 219 K C 0.608 177.170 176.600 -0.064 0.000 1.293 219 K CA 1.048 57.328 56.287 -0.012 0.000 0.955 219 K CB -1.661 30.690 32.500 -0.248 0.000 1.238 219 K HN 0.576 nan 8.250 nan 0.000 0.441 220 V N -3.460 116.455 119.914 0.003 0.000 3.380 220 V HA 0.289 4.409 4.120 -0.000 0.000 0.307 220 V C 0.107 176.137 176.094 -0.107 0.000 1.434 220 V CA -0.202 61.978 62.300 -0.199 0.000 1.075 220 V CB -0.320 31.340 31.823 -0.271 0.000 0.954 220 V HN 0.172 nan 8.190 nan 0.000 0.444 221 Y N -0.292 120.169 120.300 0.267 0.000 2.446 221 Y HA 0.513 5.062 4.550 -0.000 0.000 0.338 221 Y C 0.124 176.377 175.900 0.588 0.000 1.055 221 Y CA -1.193 57.070 58.100 0.271 0.000 1.101 221 Y CB 1.290 39.806 38.460 0.094 0.000 1.221 221 Y HN 0.272 nan 8.280 nan 0.000 0.460 222 W N 3.640 125.251 121.300 0.519 0.000 2.170 222 W HA 0.315 4.975 4.660 -0.000 0.000 0.342 222 W C -0.336 176.297 176.519 0.190 0.000 1.294 222 W CA 0.635 58.009 57.345 0.047 0.000 1.246 222 W CB 1.147 30.537 29.460 -0.117 0.000 1.156 222 W HN 0.656 nan 8.180 nan 0.000 0.572 223 S N 3.307 118.801 115.700 -0.342 0.000 2.685 223 S HA 0.260 4.730 4.470 -0.000 0.000 0.282 223 S C 0.642 174.590 174.600 -1.088 0.000 1.159 223 S CA -0.886 57.022 58.200 -0.487 0.000 0.833 223 S CB 2.361 65.409 63.200 -0.253 0.000 1.151 223 S HN 0.622 nan 8.310 nan 0.000 0.485 224 K N 0.258 119.760 120.400 -1.496 0.000 2.032 224 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 224 K C 2.182 178.416 176.600 -0.610 0.000 1.048 224 K CA 1.571 57.193 56.287 -1.108 0.000 0.927 224 K CB -0.916 31.176 32.500 -0.680 0.000 0.712 224 K HN 0.724 nan 8.250 nan 0.000 0.441 225 A N 1.084 123.424 122.820 -0.801 0.000 1.917 225 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 225 A C 2.320 179.529 177.584 -0.625 0.000 1.182 225 A CA 2.100 53.572 52.037 -0.942 0.000 0.633 225 A CB -0.824 17.452 19.000 -1.207 0.000 0.819 225 A HN 0.516 nan 8.150 nan 0.000 0.448 226 A N -1.305 121.086 122.820 -0.715 0.000 1.902 226 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 226 A C 2.305 179.463 177.584 -0.709 0.000 1.181 226 A CA 2.260 53.716 52.037 -0.968 0.000 0.623 226 A CB -1.259 16.611 19.000 -1.883 0.000 0.818 226 A HN 0.426 nan 8.150 nan 0.000 0.443 227 T N 0.013 114.356 114.554 -0.352 0.000 2.746 227 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 227 T C 1.764 176.432 174.700 -0.055 0.000 1.039 227 T CA 1.592 63.772 62.100 0.134 0.000 1.142 227 T CB -0.255 68.826 68.868 0.356 0.000 0.866 227 T HN 0.608 nan 8.240 nan 0.000 0.444 228 E N 0.136 120.245 120.200 -0.151 0.000 2.110 228 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 228 E C 2.545 179.078 176.600 -0.113 0.000 0.988 228 E CA 0.989 57.329 56.400 -0.099 0.000 0.804 228 E CB -0.275 29.437 29.700 0.019 0.000 0.745 228 E HN 0.483 nan 8.360 nan 0.000 0.458 229 C N 0.837 119.964 119.300 -0.288 0.000 2.413 229 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 229 C C 1.727 176.540 174.990 -0.294 0.000 1.228 229 C CA -0.373 58.403 59.018 -0.404 0.000 1.731 229 C CB -0.910 26.084 27.740 -1.242 0.000 2.042 229 C HN 0.324 nan 8.230 nan 0.000 0.468 233 E N 0.575 120.973 120.200 0.330 0.000 2.046 233 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 233 E C 2.468 179.166 176.600 0.162 0.000 0.982 233 E CA 1.441 58.089 56.400 0.413 0.000 0.800 233 E CB 0.076 30.135 29.700 0.598 0.000 0.756 233 E HN 0.214 nan 8.360 nan 0.000 0.449 234 V N 0.290 120.065 119.914 -0.231 0.000 2.270 234 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 234 V C 1.932 177.901 176.094 -0.208 0.000 1.043 234 V CA 1.798 63.720 62.300 -0.629 0.000 1.014 234 V CB -0.617 30.685 31.823 -0.868 0.000 0.645 234 V HN 0.356 nan 8.190 nan 0.000 0.447 235 Y N -0.779 119.486 120.300 -0.059 0.000 2.293 235 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 235 Y C 2.148 178.098 175.900 0.084 0.000 1.137 235 Y CA 1.397 59.509 58.100 0.020 0.000 1.202 235 Y CB -0.385 38.087 38.460 0.022 0.000 0.990 235 Y HN 0.175 nan 8.280 nan 0.000 0.537 236 L N -0.446 120.916 121.223 0.232 0.000 2.017 236 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 236 L C 2.300 179.290 176.870 0.200 0.000 1.073 236 L CA 1.774 56.724 54.840 0.182 0.000 0.745 236 L CB -1.002 41.146 42.059 0.148 0.000 0.894 236 L HN 0.471 nan 8.230 nan 0.000 0.432 237 W N 0.598 121.952 121.300 0.090 0.000 2.317 237 W HA -0.304 4.356 4.660 -0.000 0.000 0.318 237 W C 2.367 178.933 176.519 0.078 0.000 1.227 237 W CA 3.106 60.520 57.345 0.116 0.000 1.269 237 W CB -0.920 28.679 29.460 0.231 0.000 1.155 237 W HN 0.490 nan 8.180 nan 0.000 0.484 238 T N -1.774 112.982 114.554 0.337 0.000 2.995 238 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 238 T C 1.947 176.704 174.700 0.095 0.000 1.091 238 T CA 1.481 63.702 62.100 0.203 0.000 1.128 238 T CB -0.625 68.268 68.868 0.042 0.000 0.891 238 T HN 0.009 nan 8.240 nan 0.000 0.492 239 S N 1.677 117.432 115.700 0.091 0.000 2.399 239 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 239 S C 1.912 176.524 174.600 0.020 0.000 1.022 239 S CA 1.156 59.397 58.200 0.069 0.000 0.983 239 S CB -0.149 63.102 63.200 0.086 0.000 0.803 239 S HN 0.639 nan 8.310 nan 0.000 0.480 240 K N -0.152 120.226 120.400 -0.037 0.000 2.399 240 K HA 0.233 4.553 4.320 -0.000 0.000 0.196 240 K C -0.526 175.977 176.600 -0.162 0.000 1.103 240 K CA 0.196 56.428 56.287 -0.091 0.000 0.986 240 K CB 1.054 33.489 32.500 -0.108 0.000 0.952 240 K HN 0.059 nan 8.250 nan 0.000 0.541 241 V N 2.075 121.845 119.914 -0.239 0.000 2.448 241 V HA 0.214 4.334 4.120 -0.000 0.000 0.295 241 V C -0.291 175.793 176.094 -0.018 0.000 1.025 241 V CA -0.802 61.337 62.300 -0.267 0.000 0.859 241 V CB 1.650 33.023 31.823 -0.751 0.000 0.988 241 V HN 0.034 nan 8.190 nan 0.000 0.431 242 T N 3.757 118.324 114.554 0.021 0.000 2.749 242 T HA 0.403 4.753 4.350 -0.000 0.000 0.295 242 T C 0.145 174.917 174.700 0.119 0.000 0.936 242 T CA -0.010 62.143 62.100 0.089 0.000 1.060 242 T CB 0.608 69.512 68.868 0.061 0.000 0.904 242 T HN 0.750 nan 8.240 nan 0.000 0.500 243 T N 3.276 117.928 114.554 0.164 0.000 2.815 243 T HA 0.585 4.935 4.350 -0.000 0.000 0.289 243 T C 1.168 175.915 174.700 0.078 0.000 1.000 243 T CA -0.059 62.096 62.100 0.090 0.000 0.958 243 T CB 1.350 70.187 68.868 -0.052 0.000 0.944 243 T HN 0.879 nan 8.240 nan 0.000 0.442 244 G N 4.457 113.299 108.800 0.069 0.000 2.685 244 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.329 244 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.329 244 G C 0.767 175.715 174.900 0.080 0.000 1.271 244 G CA 0.902 46.045 45.100 0.072 0.000 1.003 244 G HN 0.845 nan 8.290 nan 0.000 0.549 245 D N 1.101 121.551 120.400 0.084 0.000 2.340 245 D HA 0.171 4.811 4.640 -0.000 0.000 0.220 245 D C 0.522 176.882 176.300 0.101 0.000 1.039 245 D CA 0.824 54.873 54.000 0.081 0.000 0.866 245 D CB 0.072 40.914 40.800 0.070 0.000 0.913 245 D HN 0.313 nan 8.370 nan 0.000 0.523 246 D N 0.642 121.126 120.400 0.140 0.000 2.456 246 D HA 0.169 4.809 4.640 -0.000 0.000 0.219 246 D C -0.730 175.664 176.300 0.158 0.000 1.126 246 D CA -0.547 53.559 54.000 0.175 0.000 0.890 246 D CB 0.944 41.928 40.800 0.306 0.000 1.025 246 D HN -0.204 nan 8.370 nan 0.000 0.511 247 V N 3.020 122.999 119.914 0.107 0.000 2.498 247 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 247 V C 0.930 177.071 176.094 0.077 0.000 1.048 247 V CA -1.139 61.211 62.300 0.083 0.000 0.967 247 V CB 1.000 32.858 31.823 0.059 0.000 0.988 247 V HN 0.720 nan 8.190 nan 0.000 0.473 248 A N 4.254 127.112 122.820 0.063 0.000 2.598 248 A HA 0.091 4.411 4.320 -0.000 0.000 0.239 248 A C 0.476 178.087 177.584 0.044 0.000 1.032 248 A CA 0.495 52.559 52.037 0.045 0.000 0.760 248 A CB -0.398 18.608 19.000 0.011 0.000 0.946 248 A HN 0.875 nan 8.150 nan 0.000 0.512 249 N N 3.107 121.838 118.700 0.052 0.000 2.617 249 N HA 0.384 5.124 4.740 -0.000 0.000 0.263 249 N C -2.432 173.116 175.510 0.063 0.000 1.074 249 N CA -2.170 50.914 53.050 0.056 0.000 0.841 249 N CB 1.629 40.154 38.487 0.064 0.000 1.221 249 N HN 0.098 nan 8.380 nan 0.000 0.529 250 P HA -0.067 nan 4.420 nan 0.000 0.221 250 P C 0.914 178.252 177.300 0.063 0.000 1.145 250 P CA 0.866 63.998 63.100 0.052 0.000 0.795 250 P CB 0.247 31.969 31.700 0.036 0.000 0.775 251 A N -0.145 122.713 122.820 0.064 0.000 2.076 251 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 251 A C 1.817 179.456 177.584 0.093 0.000 1.160 251 A CA 1.812 53.889 52.037 0.066 0.000 0.653 251 A CB -1.151 17.885 19.000 0.059 0.000 0.801 251 A HN 0.103 nan 8.150 nan 0.000 0.455 252 D N -0.308 120.172 120.400 0.135 0.000 2.277 252 D HA -0.005 4.635 4.640 -0.000 0.000 0.208 252 D C 1.797 178.205 176.300 0.179 0.000 0.962 252 D CA 0.404 54.543 54.000 0.231 0.000 0.865 252 D CB -0.192 40.786 40.800 0.297 0.000 0.939 252 D HN 0.476 nan 8.370 nan 0.000 0.510 253 L N 0.225 121.518 121.223 0.117 0.000 2.042 253 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 253 L C 2.520 179.426 176.870 0.060 0.000 1.076 253 L CA 1.286 56.180 54.840 0.089 0.000 0.749 253 L CB -0.551 41.550 42.059 0.069 0.000 0.893 253 L HN 0.065 nan 8.230 nan 0.000 0.432 254 T N -0.410 114.168 114.554 0.040 0.000 2.867 254 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 254 T C 1.802 176.486 174.700 -0.026 0.000 1.057 254 T CA 1.035 63.140 62.100 0.008 0.000 1.136 254 T CB -0.098 68.771 68.868 0.003 0.000 0.874 254 T HN 0.179 nan 8.240 nan 0.000 0.466 255 I N 1.076 121.619 120.570 -0.045 0.000 2.202 255 I HA -0.089 4.081 4.170 -0.000 0.000 0.242 255 I C 2.930 179.024 176.117 -0.040 0.000 1.091 255 I CA 1.110 62.330 61.300 -0.134 0.000 1.368 255 I CB -0.529 37.233 38.000 -0.397 0.000 1.058 255 I HN 0.242 nan 8.210 nan 0.000 0.410 256 A N 0.736 123.574 122.820 0.031 0.000 1.883 256 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 256 A C 2.393 180.015 177.584 0.064 0.000 1.186 256 A CA 2.101 54.202 52.037 0.107 0.000 0.624 256 A CB -0.592 18.495 19.000 0.144 0.000 0.822 256 A HN 0.347 nan 8.150 nan 0.000 0.444 257 K N -1.198 119.217 120.400 0.025 0.000 2.057 257 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 257 K C 2.092 178.682 176.600 -0.017 0.000 1.049 257 K CA 1.781 58.072 56.287 0.007 0.000 0.931 257 K CB -0.316 32.190 32.500 0.011 0.000 0.714 257 K HN 0.465 nan 8.250 nan 0.000 0.440 258 T N 0.384 114.894 114.554 -0.073 0.000 2.746 258 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 258 T C 1.582 176.163 174.700 -0.198 0.000 1.039 258 T CA 1.172 63.174 62.100 -0.162 0.000 1.142 258 T CB -0.293 68.412 68.868 -0.270 0.000 0.866 258 T HN 0.334 nan 8.240 nan 0.000 0.444 259 H N 0.516 119.572 119.070 -0.024 0.000 2.395 259 H HA 0.150 4.706 4.556 -0.000 0.000 0.299 259 H C 2.334 177.673 175.328 0.018 0.000 1.070 259 H CA 0.891 56.935 56.048 -0.006 0.000 1.356 259 H CB -0.309 29.435 29.762 -0.030 0.000 1.401 259 H HN 0.301 nan 8.280 nan 0.000 0.524 260 L N 0.583 121.868 121.223 0.104 0.000 2.093 260 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 260 L C 2.386 179.297 176.870 0.069 0.000 1.085 260 L CA 1.092 55.971 54.840 0.066 0.000 0.755 260 L CB -0.238 41.819 42.059 -0.003 0.000 0.904 260 L HN 0.212 nan 8.230 nan 0.000 0.435 261 E N -0.739 119.495 120.200 0.057 0.000 2.150 261 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 261 E C 2.332 178.987 176.600 0.091 0.000 0.985 261 E CA 1.189 57.637 56.400 0.080 0.000 0.814 261 E CB -0.036 29.700 29.700 0.060 0.000 0.752 261 E HN 0.305 nan 8.360 nan 0.000 0.466 262 S N 0.354 116.101 115.700 0.078 0.000 2.368 262 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 262 S C 2.146 176.908 174.600 0.269 0.000 1.030 262 S CA 0.970 59.243 58.200 0.121 0.000 0.999 262 S CB -0.119 63.148 63.200 0.111 0.000 0.844 262 S HN 0.074 nan 8.310 nan 0.000 0.459 263 V N 2.314 122.375 119.914 0.245 0.000 2.332 263 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 263 V C 2.392 178.633 176.094 0.245 0.000 1.055 263 V CA 1.901 64.336 62.300 0.224 0.000 1.038 263 V CB -0.729 31.118 31.823 0.040 0.000 0.651 263 V HN 0.499 nan 8.190 nan 0.000 0.450 264 L N 0.159 121.487 121.223 0.175 0.000 2.141 264 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 264 L C 2.112 179.088 176.870 0.177 0.000 1.094 264 L CA 1.347 56.292 54.840 0.174 0.000 0.763 264 L CB -0.506 41.680 42.059 0.212 0.000 0.908 264 L HN 0.424 nan 8.230 nan 0.000 0.437 265 N N -0.958 117.835 118.700 0.155 0.000 2.368 265 N HA -0.014 4.726 4.740 -0.000 0.000 0.178 265 N C 0.988 176.522 175.510 0.040 0.000 1.076 265 N CA 0.498 53.603 53.050 0.093 0.000 0.889 265 N CB 0.163 38.686 38.487 0.060 0.000 1.040 265 N HN 0.242 nan 8.380 nan 0.000 0.463 266 N N -0.588 118.115 118.700 0.005 0.000 2.177 266 N HA 0.129 4.869 4.740 -0.000 0.000 0.218 266 N C -0.317 174.921 175.510 -0.453 0.000 1.182 266 N CA 0.109 53.003 53.050 -0.260 0.000 0.882 266 N CB 0.574 38.799 38.487 -0.438 0.000 1.052 266 N HN 0.244 nan 8.380 nan 0.000 0.519 267 Y N 0.125 120.457 120.300 0.054 0.000 2.626 267 Y HA 0.249 4.799 4.550 -0.000 0.000 0.248 267 Y C 0.008 176.013 175.900 0.176 0.000 1.147 267 Y CA -0.571 57.598 58.100 0.115 0.000 1.219 267 Y CB -0.091 38.472 38.460 0.171 0.000 1.279 267 Y HN -0.108 nan 8.280 nan 0.000 0.541 268 N N 0.176 118.996 118.700 0.200 0.000 2.741 268 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 268 N C -0.895 174.696 175.510 0.135 0.000 1.115 268 N CA 0.312 53.448 53.050 0.144 0.000 0.724 268 N CB -1.404 37.158 38.487 0.125 0.000 1.090 268 N HN 0.237 nan 8.380 nan 0.000 0.558 269 L N 0.260 121.579 121.223 0.161 0.000 2.417 269 L HA 0.356 4.696 4.340 -0.000 0.000 0.268 269 L C 0.799 177.709 176.870 0.067 0.000 1.158 269 L CA 0.446 55.340 54.840 0.091 0.000 0.819 269 L CB 0.809 42.926 42.059 0.097 0.000 1.112 269 L HN 0.108 nan 8.230 nan 0.000 0.458 273 D N -0.031 120.383 120.400 0.025 0.000 2.144 273 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 273 D C 0.267 176.600 176.300 0.055 0.000 0.978 273 D CA 1.542 55.564 54.000 0.036 0.000 0.833 273 D CB 0.351 41.170 40.800 0.032 0.000 0.961 273 D HN 0.438 nan 8.370 nan 0.000 0.470 274 D N -0.706 119.726 120.400 0.053 0.000 2.349 274 D HA -0.011 4.629 4.640 -0.000 0.000 0.232 274 D C 0.678 177.048 176.300 0.117 0.000 1.071 274 D CA -0.632 53.419 54.000 0.085 0.000 0.832 274 D CB 0.873 41.709 40.800 0.059 0.000 1.086 274 D HN -0.154 nan 8.370 nan 0.000 0.504 275 F N 3.612 123.573 119.950 0.017 0.000 2.115 275 F HA -0.293 4.234 4.527 0.000 0.000 0.300 275 F C 2.389 178.270 175.800 0.136 0.000 1.092 275 F CA 2.344 60.380 58.000 0.060 0.000 1.245 275 F CB -0.121 38.918 39.000 0.065 0.000 0.995 275 F HN 0.444 nan 8.300 nan 0.000 0.481 276 S N -0.758 115.069 115.700 0.212 0.000 2.423 276 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 276 S C 1.811 176.440 174.600 0.048 0.000 1.014 276 S CA 0.911 59.204 58.200 0.156 0.000 0.965 276 S CB -0.594 62.695 63.200 0.148 0.000 0.785 276 S HN 0.506 nan 8.310 nan 0.000 0.495 277 Q N 0.839 120.627 119.800 -0.020 0.000 2.364 277 Q HA 0.082 4.421 4.340 -0.000 0.000 0.207 277 Q C 2.334 178.213 176.000 -0.203 0.000 0.970 277 Q CA 0.767 56.528 55.803 -0.070 0.000 0.888 277 Q CB -0.581 28.128 28.738 -0.049 0.000 0.951 277 Q HN 0.565 nan 8.270 nan 0.000 0.469 278 V N 0.103 119.774 119.914 -0.404 0.000 2.392 278 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 278 V C 1.565 177.150 176.094 -0.847 0.000 1.059 278 V CA 1.736 63.581 62.300 -0.759 0.000 1.051 278 V CB -0.510 30.602 31.823 -1.184 0.000 0.658 278 V HN 0.234 nan 8.190 nan 0.000 0.455 279 F N -1.130 118.696 119.950 -0.208 0.000 2.731 279 F HA 0.315 4.842 4.527 -0.000 0.000 0.298 279 F C 1.109 176.856 175.800 -0.087 0.000 1.106 279 F CA -0.638 57.266 58.000 -0.161 0.000 1.329 279 F CB -0.380 38.496 39.000 -0.205 0.000 1.100 279 F HN 0.079 nan 8.300 nan 0.000 0.592 280 N N 2.014 120.740 118.700 0.044 0.000 2.359 280 N HA -0.041 4.699 4.740 -0.000 0.000 0.261 280 N C 1.086 176.631 175.510 0.059 0.000 1.267 280 N CA 0.619 53.704 53.050 0.058 0.000 0.864 280 N CB 1.168 39.672 38.487 0.028 0.000 1.063 280 N HN 0.221 nan 8.380 nan 0.000 0.474 281 A N 4.811 127.696 122.820 0.108 0.000 2.172 281 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 281 A C 1.455 179.134 177.584 0.158 0.000 1.154 281 A CA 0.961 53.082 52.037 0.141 0.000 0.701 281 A CB -0.055 19.046 19.000 0.167 0.000 0.789 281 A HN 0.665 nan 8.150 nan 0.000 0.465 282 K N -0.458 120.008 120.400 0.109 0.000 2.387 282 K HA 0.092 4.412 4.320 -0.000 0.000 0.198 282 K C 0.108 176.715 176.600 0.011 0.000 1.022 282 K CA 0.131 56.448 56.287 0.050 0.000 1.128 282 K CB 0.008 32.517 32.500 0.014 0.000 0.853 282 K HN 0.385 nan 8.250 nan 0.000 0.523 283 N N 1.456 120.156 118.700 0.001 0.000 2.517 283 N HA 0.065 4.805 4.740 -0.000 0.000 0.285 283 N C -0.815 174.660 175.510 -0.058 0.000 1.528 283 N CA -0.092 52.938 53.050 -0.033 0.000 0.892 283 N CB 0.384 38.844 38.487 -0.046 0.000 1.356 283 N HN -0.080 nan 8.380 nan 0.000 0.495 284 K N 0.267 120.642 120.400 -0.042 0.000 2.276 284 K HA 0.368 4.688 4.320 -0.000 0.000 0.259 284 K C 0.632 177.176 176.600 -0.094 0.000 1.001 284 K CA 0.431 56.679 56.287 -0.066 0.000 0.927 284 K CB 0.465 32.943 32.500 -0.037 0.000 0.969 284 K HN 0.230 nan 8.250 nan 0.000 0.490 285 A N 1.177 123.919 122.820 -0.131 0.000 2.783 285 A HA -0.244 4.076 4.320 -0.000 0.000 0.292 285 A C 0.032 177.517 177.584 -0.165 0.000 1.495 285 A CA 1.187 53.128 52.037 -0.160 0.000 0.787 285 A CB -2.545 16.379 19.000 -0.126 0.000 1.017 285 A HN 0.950 nan 8.150 nan 0.000 0.516 286 N N -0.476 118.128 118.700 -0.161 0.000 2.317 286 N HA 0.390 5.130 4.740 -0.000 0.000 0.245 286 N C 0.337 175.746 175.510 -0.168 0.000 1.294 286 N CA 0.101 53.063 53.050 -0.146 0.000 0.924 286 N CB 0.324 38.727 38.487 -0.139 0.000 1.186 286 N HN 0.151 nan 8.380 nan 0.000 0.495 287 D N -1.317 119.006 120.400 -0.129 0.000 2.350 287 D HA -0.127 4.513 4.640 -0.000 0.000 0.216 287 D C 1.003 177.237 176.300 -0.110 0.000 0.968 287 D CA 0.835 54.766 54.000 -0.115 0.000 0.894 287 D CB -0.156 40.610 40.800 -0.057 0.000 0.909 287 D HN 0.787 nan 8.370 nan 0.000 0.520 288 E N -0.262 119.865 120.200 -0.121 0.000 2.299 288 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 288 E C 0.451 176.980 176.600 -0.118 0.000 0.998 288 E CA 0.049 56.385 56.400 -0.105 0.000 0.851 288 E CB 0.367 29.994 29.700 -0.121 0.000 0.795 288 E HN 0.184 nan 8.360 nan 0.000 0.492 289 I N 1.136 121.604 120.570 -0.171 0.000 2.428 289 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 289 I C 0.669 176.661 176.117 -0.207 0.000 1.019 289 I CA -0.252 60.946 61.300 -0.171 0.000 1.351 289 I CB 1.231 39.103 38.000 -0.213 0.000 1.412 289 I HN 0.098 nan 8.210 nan 0.000 0.513 290 I N 5.237 125.750 120.570 -0.095 0.000 2.900 290 I HA 0.121 4.291 4.170 -0.000 0.000 0.251 290 I C -0.103 176.048 176.117 0.057 0.000 1.102 290 I CA 0.744 62.022 61.300 -0.037 0.000 1.457 290 I CB 0.264 38.296 38.000 0.053 0.000 1.285 290 I HN 0.377 nan 8.210 nan 0.000 0.459 291 F N 0.829 120.736 119.950 -0.071 0.000 2.573 291 F HA 0.759 5.285 4.527 -0.000 0.000 0.316 291 F C -0.846 174.866 175.800 -0.148 0.000 1.148 291 F CA -0.965 56.970 58.000 -0.109 0.000 0.940 291 F CB 1.168 40.071 39.000 -0.162 0.000 1.214 291 F HN -0.097 nan 8.300 nan 0.000 0.448 292 A N 5.951 128.064 122.820 -1.178 0.000 2.454 292 A HA 0.775 5.095 4.320 -0.000 0.000 0.302 292 A C -1.596 175.240 177.584 -1.248 0.000 1.079 292 A CA -0.752 50.703 52.037 -0.970 0.000 0.731 292 A CB 1.257 19.979 19.000 -0.464 0.000 1.299 292 A HN 0.569 nan 8.150 nan 0.000 0.413 293 I N 1.710 121.724 120.570 -0.926 0.000 2.396 293 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 293 I C 0.617 176.442 176.117 -0.487 0.000 1.056 293 I CA -0.170 60.713 61.300 -0.695 0.000 1.365 293 I CB 0.860 38.524 38.000 -0.560 0.000 1.407 293 I HN 0.721 nan 8.210 nan 0.000 0.509 294 R N 6.539 126.744 120.500 -0.492 0.000 2.248 294 R HA 0.323 4.663 4.340 -0.000 0.000 0.328 294 R C -1.437 174.579 176.300 -0.473 0.000 1.067 294 R CA 0.060 55.951 56.100 -0.348 0.000 0.924 294 R CB -0.118 30.020 30.300 -0.270 0.000 1.013 294 R HN 0.189 nan 8.270 nan 0.000 0.454 295 F N 4.758 124.670 119.950 -0.062 0.000 2.450 295 F HA 0.507 5.034 4.527 -0.000 0.000 0.332 295 F C -0.425 175.355 175.800 -0.033 0.000 1.093 295 F CA -0.957 57.017 58.000 -0.043 0.000 1.003 295 F CB 1.595 40.583 39.000 -0.019 0.000 1.151 295 F HN 0.317 nan 8.300 nan 0.000 0.474 296 L N 2.894 124.196 121.223 0.132 0.000 2.476 296 L HA 0.353 4.693 4.340 -0.000 0.000 0.269 296 L C -0.385 176.531 176.870 0.077 0.000 0.965 296 L CA -0.559 54.328 54.840 0.078 0.000 0.845 296 L CB 1.618 43.699 42.059 0.036 0.000 1.259 296 L HN 0.653 nan 8.230 nan 0.000 0.403 297 E N 3.808 124.053 120.200 0.075 0.000 2.568 297 E HA 0.281 4.630 4.350 -0.000 0.000 0.262 297 E C 1.096 177.733 176.600 0.060 0.000 0.961 297 E CA 1.391 57.831 56.400 0.066 0.000 0.945 297 E CB 0.315 30.090 29.700 0.126 0.000 0.924 297 E HN 1.024 nan 8.360 nan 0.000 0.467 298 G N 3.488 112.315 108.800 0.045 0.000 2.179 298 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 298 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 298 G C 0.687 175.604 174.900 0.030 0.000 0.977 298 G CA 0.711 45.831 45.100 0.035 0.000 0.641 298 G HN 0.679 nan 8.290 nan 0.000 0.533 299 E N -0.854 119.368 120.200 0.037 0.000 3.100 299 E HA 0.626 4.976 4.350 -0.000 0.000 0.191 299 E C 0.743 177.369 176.600 0.043 0.000 1.097 299 E CA 0.786 57.203 56.400 0.028 0.000 1.339 299 E CB 0.627 30.337 29.700 0.017 0.000 1.330 299 E HN 1.218 nan 8.360 nan 0.000 0.511 300 A N 0.898 123.770 122.820 0.086 0.000 2.540 300 A HA 0.544 4.864 4.320 -0.000 0.000 0.297 300 A C -0.565 177.188 177.584 0.281 0.000 1.056 300 A CA -0.361 51.772 52.037 0.161 0.000 0.700 300 A CB 1.437 20.534 19.000 0.161 0.000 1.280 300 A HN 0.205 nan 8.150 nan 0.000 0.398 301 T N -0.629 114.026 114.554 0.169 0.000 2.907 301 T HA 0.773 5.123 4.350 -0.000 0.000 0.290 301 T C -0.200 174.315 174.700 -0.309 0.000 1.066 301 T CA -0.586 61.514 62.100 0.000 0.000 1.012 301 T CB 1.438 70.306 68.868 0.001 0.000 1.184 301 T HN 1.073 nan 8.240 nan 0.000 0.522 302 N N -0.834 117.516 118.700 -0.583 0.000 2.592 302 N HA 0.463 5.203 4.740 -0.000 0.000 0.292 302 N C -0.145 175.136 175.510 -0.382 0.000 1.260 302 N CA -1.111 51.512 53.050 -0.712 0.000 0.910 302 N CB 0.956 38.760 38.487 -1.139 0.000 1.257 302 N HN 0.438 nan 8.380 nan 0.000 0.569 303 S N -0.511 114.952 115.700 -0.396 0.000 2.618 303 S HA 0.135 4.605 4.470 -0.000 0.000 0.242 303 S C 0.398 174.907 174.600 -0.152 0.000 0.972 303 S CA -0.493 57.438 58.200 -0.448 0.000 1.004 303 S CB -0.904 61.707 63.200 -0.982 0.000 0.778 303 S HN 0.435 nan 8.310 nan 0.000 0.459 304 N N 1.961 120.597 118.700 -0.106 0.000 2.453 304 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 304 N C 1.836 177.206 175.510 -0.234 0.000 1.041 304 N CA 0.708 53.760 53.050 0.002 0.000 0.900 304 N CB -0.437 38.072 38.487 0.037 0.000 0.961 304 N HN 0.554 nan 8.380 nan 0.000 0.443 305 G N 0.020 108.260 108.800 -0.935 0.000 2.470 305 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 305 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 305 G C 1.469 176.274 174.900 -0.157 0.000 1.121 305 G CA 1.441 46.072 45.100 -0.782 0.000 0.766 305 G HN 0.482 nan 8.290 nan 0.000 0.553 306 T N -2.480 112.074 114.554 -0.000 0.000 3.118 306 T HA 0.120 4.470 4.350 -0.000 0.000 0.260 306 T C 1.412 176.264 174.700 0.254 0.000 1.139 306 T CA 0.158 62.346 62.100 0.148 0.000 1.085 306 T CB -0.336 68.672 68.868 0.233 0.000 0.934 306 T HN 0.104 nan 8.240 nan 0.000 0.518 307 F N 2.467 122.530 119.950 0.189 0.000 2.641 307 F HA 0.302 4.829 4.527 -0.000 0.000 0.302 307 F C 1.916 177.878 175.800 0.270 0.000 1.098 307 F CA -0.349 57.806 58.000 0.258 0.000 1.318 307 F CB -0.093 39.061 39.000 0.256 0.000 1.035 307 F HN 0.379 nan 8.300 nan 0.000 0.551 308 T N -2.089 112.674 114.554 0.349 0.000 2.281 308 T HA 0.412 4.762 4.350 -0.000 0.000 0.180 308 T C -0.466 174.486 174.700 0.420 0.000 0.683 308 T CA 0.071 62.379 62.100 0.347 0.000 1.735 308 T CB 0.222 69.130 68.868 0.066 0.000 3.036 308 T HN 0.075 nan 8.240 nan 0.000 0.399 309 Y N -1.024 119.370 120.300 0.156 0.000 2.656 309 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 309 Y C -1.306 174.632 175.900 0.062 0.000 1.179 309 Y CA -1.671 56.471 58.100 0.070 0.000 1.050 309 Y CB 0.620 39.030 38.460 -0.084 0.000 1.308 309 Y HN 0.451 nan 8.280 nan 0.000 0.456 310 N N 1.258 120.048 118.700 0.150 0.000 2.485 310 N HA 0.245 4.985 4.740 -0.000 0.000 0.243 310 N C 0.280 175.881 175.510 0.151 0.000 0.987 310 N CA -0.147 52.951 53.050 0.079 0.000 0.940 310 N CB 1.823 40.343 38.487 0.055 0.000 1.122 310 N HN 0.726 nan 8.380 nan 0.000 0.509 311 V N 3.407 123.411 119.914 0.149 0.000 2.427 311 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 311 V C 2.288 178.436 176.094 0.090 0.000 1.051 311 V CA 2.212 64.617 62.300 0.173 0.000 1.048 311 V CB -0.731 31.191 31.823 0.167 0.000 0.666 311 V HN 0.761 nan 8.190 nan 0.000 0.456 312 G N 0.076 108.912 108.800 0.059 0.000 2.446 312 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 312 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 312 G C 1.513 176.430 174.900 0.028 0.000 1.168 312 G CA 1.961 47.082 45.100 0.036 0.000 0.771 312 G HN 0.615 nan 8.290 nan 0.000 0.551 313 T N -3.487 111.085 114.554 0.030 0.000 3.080 313 T HA 0.450 4.800 4.350 -0.000 0.000 0.280 313 T C 1.061 175.772 174.700 0.017 0.000 0.926 313 T CA 0.621 62.731 62.100 0.017 0.000 0.883 313 T CB 0.626 69.500 68.868 0.010 0.000 1.194 313 T HN 0.421 nan 8.240 nan 0.000 0.541 314 G N 1.183 110.003 108.800 0.034 0.000 2.547 314 G HA2 0.459 4.419 3.960 -0.000 0.000 0.291 314 G HA3 0.459 4.419 3.960 -0.000 0.000 0.291 314 G C 0.838 175.734 174.900 -0.007 0.000 1.211 314 G CA 0.031 45.148 45.100 0.028 0.000 0.950 314 G HN 0.356 nan 8.290 nan 0.000 0.504 315 S N -1.580 114.099 115.700 -0.035 0.000 2.492 315 S HA -0.025 4.445 4.470 -0.000 0.000 0.218 315 S C 2.010 176.500 174.600 -0.183 0.000 1.016 315 S CA 1.008 59.153 58.200 -0.092 0.000 0.916 315 S CB -0.075 63.074 63.200 -0.085 0.000 0.791 315 S HN 0.448 nan 8.310 nan 0.000 0.513 316 T N 3.813 118.238 114.554 -0.215 0.000 2.699 316 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 316 T C 1.744 176.121 174.700 -0.538 0.000 1.036 316 T CA 1.999 63.808 62.100 -0.484 0.000 1.147 316 T CB -0.501 67.946 68.868 -0.701 0.000 0.862 316 T HN 0.834 nan 8.240 nan 0.000 0.446 317 K N 1.391 121.611 120.400 -0.300 0.000 2.211 317 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 317 K C 1.484 178.004 176.600 -0.134 0.000 1.047 317 K CA 1.432 57.645 56.287 -0.122 0.000 0.935 317 K CB -0.181 32.314 32.500 -0.009 0.000 0.728 317 K HN 0.225 nan 8.250 nan 0.000 0.452 318 N N 0.528 119.109 118.700 -0.199 0.000 2.280 318 N HA 0.073 4.813 4.740 -0.000 0.000 0.192 318 N C 0.197 175.468 175.510 -0.398 0.000 1.109 318 N CA 0.121 53.028 53.050 -0.238 0.000 0.855 318 N CB 0.349 38.738 38.487 -0.163 0.000 0.974 318 N HN 0.250 nan 8.380 nan 0.000 0.482 319 R N -0.404 119.853 120.500 -0.406 0.000 2.596 319 R HA 0.397 4.737 4.340 -0.000 0.000 0.216 319 R C -0.509 175.453 176.300 -0.562 0.000 1.348 319 R CA -0.342 55.494 56.100 -0.441 0.000 1.009 319 R CB 0.350 30.466 30.300 -0.308 0.000 1.947 319 R HN -0.023 nan 8.270 nan 0.000 0.526 320 Y N -0.146 120.228 120.300 0.123 0.000 2.536 320 Y HA 0.256 4.806 4.550 -0.000 0.000 0.347 320 Y C 0.172 176.285 175.900 0.356 0.000 1.000 320 Y CA -0.954 57.262 58.100 0.193 0.000 1.051 320 Y CB 1.588 40.118 38.460 0.117 0.000 1.259 320 Y HN 0.280 nan 8.280 nan 0.000 0.468 321 Q N 0.401 120.442 119.800 0.400 0.000 2.249 321 Q HA 0.467 4.807 4.340 -0.000 0.000 0.226 321 Q C 0.859 176.956 176.000 0.161 0.000 0.983 321 Q CA -0.040 55.962 55.803 0.331 0.000 0.930 321 Q CB 1.069 29.869 28.738 0.102 0.000 1.193 321 Q HN 0.926 nan 8.270 nan 0.000 0.508 322 A N 1.652 124.522 122.820 0.084 0.000 1.978 322 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 322 A C 1.463 178.946 177.584 -0.168 0.000 1.170 322 A CA 2.037 53.932 52.037 -0.237 0.000 0.636 322 A CB -0.675 18.350 19.000 0.041 0.000 0.810 322 A HN 0.842 nan 8.150 nan 0.000 0.448 323 N N -1.292 117.381 118.700 -0.045 0.000 2.398 323 N HA 0.212 4.952 4.740 -0.000 0.000 0.188 323 N C 1.048 176.541 175.510 -0.029 0.000 1.122 323 N CA 1.291 54.320 53.050 -0.034 0.000 0.866 323 N CB -0.308 38.176 38.487 -0.004 0.000 0.970 323 N HN 0.833 nan 8.380 nan 0.000 0.462 324 G N -0.118 108.671 108.800 -0.018 0.000 2.195 324 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.246 324 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.246 324 G C -0.226 174.761 174.900 0.144 0.000 0.984 324 G CA 0.236 45.339 45.100 0.004 0.000 0.633 324 G HN 0.634 nan 8.290 nan 0.000 0.525 325 E N 0.577 120.859 120.200 0.137 0.000 2.383 325 E HA 0.432 4.782 4.350 -0.000 0.000 0.264 325 E C 0.833 177.555 176.600 0.204 0.000 1.050 325 E CA -0.470 56.015 56.400 0.142 0.000 0.896 325 E CB 0.802 30.531 29.700 0.049 0.000 0.982 325 E HN 0.163 nan 8.360 nan 0.000 0.424 326 V N 5.540 125.528 119.914 0.123 0.000 2.673 326 V HA -0.144 3.976 4.120 -0.000 0.000 0.303 326 V C 1.060 177.123 176.094 -0.052 0.000 1.046 326 V CA 0.470 62.722 62.300 -0.079 0.000 1.126 326 V CB 0.381 32.139 31.823 -0.109 0.000 0.934 326 V HN 0.773 nan 8.190 nan 0.000 0.487 327 F N 3.919 123.727 119.950 -0.235 0.000 2.075 327 F HA 0.181 4.708 4.527 -0.000 0.000 0.297 327 F C 1.778 177.461 175.800 -0.194 0.000 1.113 327 F CA 1.830 59.709 58.000 -0.202 0.000 1.218 327 F CB -0.507 38.322 39.000 -0.286 0.000 0.984 327 F HN 0.816 nan 8.300 nan 0.000 0.472 328 G N -0.104 108.735 108.800 0.064 0.000 2.596 328 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.295 328 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.295 328 G C -0.270 174.673 174.900 0.071 0.000 1.240 328 G CA 0.448 45.562 45.100 0.024 0.000 0.985 328 G HN 0.504 nan 8.290 nan 0.000 0.555 329 D N 1.378 121.812 120.400 0.056 0.000 2.973 329 D HA 0.637 5.277 4.640 -0.000 0.000 0.263 329 D C 1.559 177.886 176.300 0.045 0.000 1.266 329 D CA 0.982 55.093 54.000 0.184 0.000 0.975 329 D CB -0.036 40.870 40.800 0.175 0.000 1.032 329 D HN 0.786 nan 8.370 nan 0.000 0.510 330 A N 1.556 124.230 122.820 -0.243 0.000 1.972 330 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 330 A C 2.006 179.525 177.584 -0.109 0.000 1.169 330 A CA 0.820 52.622 52.037 -0.392 0.000 0.635 330 A CB -0.280 18.074 19.000 -1.076 0.000 0.810 330 A HN 0.568 nan 8.150 nan 0.000 0.446 331 L N -1.134 120.163 121.223 0.123 0.000 2.558 331 L HA 0.020 4.360 4.340 -0.000 0.000 0.225 331 L C -0.307 176.632 176.870 0.115 0.000 1.128 331 L CA 0.087 55.029 54.840 0.171 0.000 0.868 331 L CB -0.406 41.836 42.059 0.304 0.000 1.006 331 L HN 0.266 nan 8.230 nan 0.000 0.454 332 D N 0.833 121.298 120.400 0.108 0.000 2.746 332 D HA -0.196 4.444 4.640 -0.000 0.000 0.241 332 D C 0.680 177.000 176.300 0.034 0.000 1.140 332 D CA 0.923 54.960 54.000 0.062 0.000 0.707 332 D CB -0.965 39.855 40.800 0.033 0.000 1.034 332 D HN 0.553 nan 8.370 nan 0.000 0.423 333 I N -3.406 117.188 120.570 0.040 0.000 4.082 333 I HA 0.144 4.314 4.170 -0.000 0.000 0.337 333 I C 0.927 177.035 176.117 -0.015 0.000 1.352 333 I CA -0.397 60.889 61.300 -0.022 0.000 1.097 333 I CB 0.295 38.270 38.000 -0.041 0.000 1.048 333 I HN -0.037 nan 8.210 nan 0.000 0.393 334 Q N 1.853 121.667 119.800 0.022 0.000 1.640 334 Q HA -0.358 3.982 4.340 -0.000 0.000 0.401 334 Q C 0.532 176.547 176.000 0.024 0.000 0.902 334 Q CA 2.131 57.952 55.803 0.030 0.000 0.738 334 Q CB -1.270 27.475 28.738 0.012 0.000 4.166 334 Q HN 0.530 nan 8.270 nan 0.000 0.686 335 N N 0.047 118.759 118.700 0.020 0.000 2.378 335 N HA 0.127 4.866 4.740 -0.000 0.000 0.243 335 N C 0.138 175.658 175.510 0.017 0.000 1.137 335 N CA 0.749 53.810 53.050 0.018 0.000 0.862 335 N CB 0.106 38.606 38.487 0.021 0.000 1.116 335 N HN 0.553 nan 8.380 nan 0.000 0.499 336 T N -4.427 110.145 114.554 0.030 0.000 3.100 336 T HA 0.271 4.621 4.350 -0.000 0.000 0.253 336 T C 0.905 175.662 174.700 0.096 0.000 1.118 336 T CA -0.198 61.958 62.100 0.093 0.000 1.058 336 T CB 0.244 69.209 68.868 0.162 0.000 0.953 336 T HN 0.070 nan 8.240 nan 0.000 0.515 337 G N 1.376 110.177 108.800 0.001 0.000 2.537 337 G HA2 0.632 4.592 3.960 -0.000 0.000 0.323 337 G HA3 0.632 4.592 3.960 -0.000 0.000 0.323 337 G C -1.040 173.828 174.900 -0.054 0.000 1.207 337 G CA -1.017 44.046 45.100 -0.062 0.000 0.976 337 G HN 0.569 nan 8.290 nan 0.000 0.487 338 N N -1.704 116.976 118.700 -0.033 0.000 2.853 338 N HA 0.348 5.088 4.740 -0.000 0.000 0.258 338 N C -1.215 174.328 175.510 0.055 0.000 1.444 338 N CA -0.909 52.145 53.050 0.006 0.000 0.837 338 N CB 1.825 40.303 38.487 -0.014 0.000 1.489 338 N HN 0.440 nan 8.380 nan 0.000 0.529 339 Q N -0.173 119.664 119.800 0.062 0.000 2.700 339 Q HA 0.338 4.678 4.340 -0.000 0.000 0.249 339 Q C -0.673 175.304 176.000 -0.037 0.000 1.033 339 Q CA -0.350 55.498 55.803 0.075 0.000 0.804 339 Q CB 0.167 28.998 28.738 0.156 0.000 1.164 339 Q HN 0.867 nan 8.270 nan 0.000 0.500 340 T N -0.885 113.604 114.554 -0.108 0.000 3.044 340 T HA 0.273 4.623 4.350 -0.000 0.000 0.260 340 T C -0.280 174.005 174.700 -0.690 0.000 1.019 340 T CA 0.034 61.946 62.100 -0.314 0.000 0.921 340 T CB 0.133 68.823 68.868 -0.296 0.000 1.053 340 T HN 0.296 nan 8.240 nan 0.000 0.533 341 Y N 0.742 120.832 120.300 -0.351 0.000 2.396 341 Y HA 0.681 5.231 4.550 -0.000 0.000 0.332 341 Y C -0.308 175.360 175.900 -0.387 0.000 1.034 341 Y CA -1.259 56.512 58.100 -0.548 0.000 1.057 341 Y CB 2.041 39.703 38.460 -1.330 0.000 1.220 341 Y HN 0.145 nan 8.280 nan 0.000 0.440 342 E N 2.368 122.570 120.200 0.002 0.000 2.291 342 E HA 0.363 4.713 4.350 -0.000 0.000 0.276 342 E C -1.791 174.778 176.600 -0.051 0.000 0.896 342 E CA -0.773 55.646 56.400 0.032 0.000 0.774 342 E CB 1.412 31.107 29.700 -0.008 0.000 1.227 342 E HN 0.588 nan 8.360 nan 0.000 0.413 343 Y N 2.165 122.488 120.300 0.038 0.000 2.411 343 Y HA 0.057 4.607 4.550 -0.000 0.000 0.333 343 Y C 1.274 177.106 175.900 -0.113 0.000 1.186 343 Y CA 0.012 58.024 58.100 -0.146 0.000 1.381 343 Y CB 0.460 38.914 38.460 -0.009 0.000 1.273 343 Y HN 0.471 nan 8.280 nan 0.000 0.546 344 N N 3.050 121.773 118.700 0.038 0.000 2.353 344 N HA -0.116 4.624 4.740 -0.000 0.000 0.248 344 N C 0.914 176.407 175.510 -0.027 0.000 1.240 344 N CA 0.170 53.216 53.050 -0.007 0.000 0.862 344 N CB 0.704 39.194 38.487 0.005 0.000 1.086 344 N HN 0.832 nan 8.380 nan 0.000 0.453 345 K N 2.630 122.983 120.400 -0.078 0.000 2.362 345 K HA -0.064 4.256 4.320 -0.000 0.000 0.200 345 K C 1.504 178.079 176.600 -0.041 0.000 1.046 345 K CA 1.201 57.425 56.287 -0.105 0.000 0.952 345 K CB -0.101 32.322 32.500 -0.128 0.000 0.753 345 K HN 0.454 nan 8.250 nan 0.000 0.466 346 A N 1.569 124.371 122.820 -0.031 0.000 2.076 346 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 346 A C 2.253 179.818 177.584 -0.031 0.000 1.160 346 A CA 1.364 53.386 52.037 -0.025 0.000 0.653 346 A CB -0.582 18.401 19.000 -0.027 0.000 0.801 346 A HN 0.172 nan 8.150 nan 0.000 0.455 347 V N -1.582 118.320 119.914 -0.020 0.000 2.270 347 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 347 V C 2.274 178.412 176.094 0.073 0.000 1.043 347 V CA 2.072 64.370 62.300 -0.004 0.000 1.014 347 V CB -1.047 30.795 31.823 0.032 0.000 0.645 347 V HN 0.717 nan 8.190 nan 0.000 0.447 348 Y N 1.202 121.370 120.300 -0.220 0.000 2.114 348 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 348 Y C 2.642 178.582 175.900 0.065 0.000 1.165 348 Y CA 2.175 60.162 58.100 -0.188 0.000 1.148 348 Y CB -0.339 37.760 38.460 -0.603 0.000 0.972 348 Y HN 0.318 nan 8.280 nan 0.000 0.504 349 Q N -0.373 119.434 119.800 0.011 0.000 2.291 349 Q HA -0.164 4.176 4.340 -0.000 0.000 0.205 349 Q C 1.702 177.660 176.000 -0.069 0.000 0.970 349 Q CA 0.962 56.737 55.803 -0.046 0.000 0.876 349 Q CB -0.168 28.578 28.738 0.013 0.000 0.935 349 Q HN 0.466 nan 8.270 nan 0.000 0.455 350 N N 0.058 118.701 118.700 -0.095 0.000 2.381 350 N HA -0.061 4.679 4.740 -0.000 0.000 0.182 350 N C -0.347 175.028 175.510 -0.224 0.000 1.025 350 N CA 0.683 53.621 53.050 -0.187 0.000 0.888 350 N CB 0.021 38.326 38.487 -0.304 0.000 0.965 350 N HN 0.096 nan 8.380 nan 0.000 0.438 351 F N 1.779 121.623 119.950 -0.177 0.000 2.456 351 F HA 0.085 4.612 4.527 0.000 0.000 0.358 351 F C 1.026 176.720 175.800 -0.176 0.000 1.095 351 F CA -0.603 57.280 58.000 -0.195 0.000 1.216 351 F CB 0.432 39.277 39.000 -0.258 0.000 1.125 351 F HN -0.168 nan 8.300 nan 0.000 0.549 352 D N 2.768 123.205 120.400 0.060 0.000 2.423 352 D HA -0.055 4.585 4.640 -0.000 0.000 0.238 352 D C 0.757 177.052 176.300 -0.008 0.000 1.142 352 D CA 0.180 54.214 54.000 0.057 0.000 0.884 352 D CB 0.723 41.603 40.800 0.133 0.000 1.199 352 D HN 0.523 nan 8.370 nan 0.000 0.438 353 D N 1.139 121.547 120.400 0.014 0.000 2.263 353 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 353 D C 1.546 177.838 176.300 -0.014 0.000 0.971 353 D CA 0.704 54.699 54.000 -0.010 0.000 0.867 353 D CB 0.069 40.889 40.800 0.032 0.000 0.929 353 D HN 0.439 nan 8.370 nan 0.000 0.492 354 A N 0.294 123.128 122.820 0.024 0.000 2.208 354 A HA -0.063 4.257 4.320 -0.000 0.000 0.209 354 A C 0.888 178.376 177.584 -0.161 0.000 1.161 354 A CA 0.030 52.098 52.037 0.050 0.000 0.782 354 A CB 0.087 19.231 19.000 0.240 0.000 0.816 354 A HN -0.058 nan 8.150 nan 0.000 0.477 355 D N 0.679 120.826 120.400 -0.422 0.000 2.336 355 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 355 D C 1.522 177.580 176.300 -0.403 0.000 1.213 355 D CA 0.728 54.279 54.000 -0.749 0.000 0.870 355 D CB 1.148 41.552 40.800 -0.660 0.000 1.076 355 D HN 0.269 nan 8.370 nan 0.000 0.483 356 T N 1.846 116.198 114.554 -0.337 0.000 2.929 356 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 356 T C 1.647 176.175 174.700 -0.287 0.000 1.085 356 T CA 0.735 62.711 62.100 -0.205 0.000 1.125 356 T CB -0.046 68.768 68.868 -0.091 0.000 0.874 356 T HN 0.383 nan 8.240 nan 0.000 0.494 357 R N 0.901 121.083 120.500 -0.530 0.000 2.189 357 R HA 0.060 4.400 4.340 -0.000 0.000 0.223 357 R C 2.554 178.420 176.300 -0.723 0.000 1.092 357 R CA 1.141 56.788 56.100 -0.754 0.000 0.989 357 R CB -0.242 29.502 30.300 -0.926 0.000 0.876 357 R HN 0.484 nan 8.270 nan 0.000 0.457 358 K N 1.150 121.090 120.400 -0.767 0.000 1.978 358 K HA -0.174 4.146 4.320 -0.000 0.000 0.214 358 K C 1.607 178.074 176.600 -0.222 0.000 1.049 358 K CA 1.537 57.340 56.287 -0.808 0.000 0.939 358 K CB 0.161 32.344 32.500 -0.529 0.000 0.721 358 K HN 0.004 nan 8.250 nan 0.000 0.441 359 E N -0.132 120.017 120.200 -0.084 0.000 2.371 359 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 359 E C 1.736 178.364 176.600 0.046 0.000 1.012 359 E CA 0.720 57.165 56.400 0.075 0.000 0.860 359 E CB 0.157 29.908 29.700 0.085 0.000 0.811 359 E HN 0.428 nan 8.360 nan 0.000 0.502 360 A N 0.777 123.595 122.820 -0.004 0.000 1.969 360 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 360 A C 2.308 179.875 177.584 -0.027 0.000 1.169 360 A CA 1.721 53.793 52.037 0.059 0.000 0.635 360 A CB -0.438 18.704 19.000 0.237 0.000 0.810 360 A HN 0.178 nan 8.150 nan 0.000 0.445 361 T N -1.418 113.048 114.554 -0.148 0.000 2.939 361 T HA 0.294 4.644 4.350 -0.000 0.000 0.254 361 T C -0.072 174.383 174.700 -0.407 0.000 1.041 361 T CA 0.619 62.488 62.100 -0.385 0.000 1.142 361 T CB -0.130 68.357 68.868 -0.635 0.000 0.874 361 T HN 0.231 nan 8.240 nan 0.000 0.452 362 F N -0.194 119.765 119.950 0.014 0.000 2.577 362 F HA 0.646 5.173 4.527 -0.000 0.000 0.318 362 F C -0.448 175.421 175.800 0.115 0.000 1.065 362 F CA -1.766 56.284 58.000 0.084 0.000 0.929 362 F CB 1.589 40.663 39.000 0.124 0.000 1.237 362 F HN -0.103 nan 8.300 nan 0.000 0.468 363 I N 1.669 122.459 120.570 0.368 0.000 2.530 363 I HA 0.789 4.959 4.170 -0.000 0.000 0.297 363 I C -0.961 175.278 176.117 0.203 0.000 1.011 363 I CA -0.620 60.852 61.300 0.287 0.000 1.107 363 I CB 1.399 39.582 38.000 0.305 0.000 1.285 363 I HN 0.703 nan 8.210 nan 0.000 0.436 364 A N 4.917 127.779 122.820 0.069 0.000 2.312 364 A HA 0.742 5.062 4.320 -0.000 0.000 0.328 364 A C -0.508 177.167 177.584 0.152 0.000 1.158 364 A CA -0.403 51.535 52.037 -0.166 0.000 0.821 364 A CB 1.017 19.727 19.000 -0.483 0.000 1.170 364 A HN 0.724 nan 8.150 nan 0.000 0.490 365 S N 0.569 116.259 115.700 -0.018 0.000 2.503 365 S HA 0.806 5.276 4.470 -0.000 0.000 0.301 365 S C -1.174 173.340 174.600 -0.144 0.000 1.087 365 S CA -0.492 57.734 58.200 0.044 0.000 1.042 365 S CB 0.802 63.875 63.200 -0.212 0.000 1.043 365 S HN 0.511 nan 8.310 nan 0.000 0.489 366 Y N 0.615 121.008 120.300 0.156 0.000 2.462 366 Y HA 0.503 5.053 4.550 -0.000 0.000 0.346 366 Y C 0.359 176.364 175.900 0.175 0.000 0.976 366 Y CA -1.083 57.125 58.100 0.179 0.000 1.044 366 Y CB 1.488 40.055 38.460 0.178 0.000 1.230 366 Y HN 0.626 nan 8.280 nan 0.000 0.455 367 N N 2.068 120.945 118.700 0.294 0.000 2.513 367 N HA 0.202 4.942 4.740 -0.000 0.000 0.274 367 N C -0.910 174.716 175.510 0.194 0.000 1.189 367 N CA -0.305 52.877 53.050 0.220 0.000 0.975 367 N CB 0.930 39.534 38.487 0.194 0.000 1.157 367 N HN 0.559 nan 8.380 nan 0.000 0.465 368 K N 1.198 121.648 120.400 0.084 0.000 2.450 368 K HA 0.113 4.433 4.320 -0.000 0.000 0.257 368 K C -1.066 175.505 176.600 -0.048 0.000 0.953 368 K CA -0.638 55.578 56.287 -0.117 0.000 0.844 368 K CB 0.967 33.118 32.500 -0.582 0.000 1.103 368 K HN 0.478 nan 8.250 nan 0.000 0.429 369 D N 3.214 123.598 120.400 -0.026 0.000 2.487 369 D HA -0.038 4.602 4.640 -0.000 0.000 0.243 369 D C 0.925 177.211 176.300 -0.024 0.000 1.154 369 D CA 0.575 54.571 54.000 -0.006 0.000 0.876 369 D CB 1.267 42.067 40.800 -0.000 0.000 1.161 369 D HN 0.862 nan 8.370 nan 0.000 0.478 370 G N 3.378 112.176 108.800 -0.004 0.000 2.450 370 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 370 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 370 G C 1.615 176.508 174.900 -0.011 0.000 1.130 370 G CA 1.610 46.707 45.100 -0.005 0.000 0.760 370 G HN 0.643 nan 8.290 nan 0.000 0.557 371 K N 0.167 120.563 120.400 -0.008 0.000 2.029 371 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 371 K C 2.625 179.216 176.600 -0.015 0.000 1.042 371 K CA 1.948 58.230 56.287 -0.008 0.000 0.949 371 K CB -1.327 31.172 32.500 -0.002 0.000 0.740 371 K HN 0.500 nan 8.250 nan 0.000 0.442 372 T N -4.073 110.470 114.554 -0.017 0.000 3.065 372 T HA 0.345 4.695 4.350 -0.000 0.000 0.252 372 T C 1.755 176.432 174.700 -0.037 0.000 1.099 372 T CA 1.182 63.269 62.100 -0.021 0.000 1.063 372 T CB 0.115 68.976 68.868 -0.012 0.000 0.948 372 T HN 1.472 nan 8.240 nan 0.000 0.506 373 G N 1.452 110.219 108.800 -0.055 0.000 2.168 373 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 373 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 373 G C -0.147 174.695 174.900 -0.097 0.000 0.977 373 G CA 0.451 45.495 45.100 -0.094 0.000 0.659 373 G HN 0.889 nan 8.290 nan 0.000 0.533 374 E N 0.078 120.244 120.200 -0.057 0.000 2.360 374 E HA 0.456 4.806 4.350 -0.000 0.000 0.269 374 E C 0.410 176.994 176.600 -0.027 0.000 1.022 374 E CA -0.601 55.776 56.400 -0.038 0.000 0.887 374 E CB 0.230 29.925 29.700 -0.008 0.000 0.990 374 E HN 0.362 nan 8.360 nan 0.000 0.426 375 L N 3.576 124.786 121.223 -0.023 0.000 2.289 375 L HA 0.298 4.637 4.340 -0.000 0.000 0.285 375 L C -0.075 176.900 176.870 0.175 0.000 1.049 375 L CA -0.587 54.274 54.840 0.035 0.000 0.804 375 L CB 1.510 43.488 42.059 -0.135 0.000 1.195 375 L HN 0.537 nan 8.230 nan 0.000 0.428 376 S N 2.995 118.867 115.700 0.288 0.000 2.500 376 S HA 0.520 4.990 4.470 -0.000 0.000 0.301 376 S C -0.724 174.075 174.600 0.331 0.000 1.092 376 S CA -0.905 57.468 58.200 0.288 0.000 1.030 376 S CB 1.949 65.250 63.200 0.169 0.000 1.031 376 S HN 0.447 nan 8.310 nan 0.000 0.483 377 L N 3.532 124.873 121.223 0.197 0.000 2.513 377 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 377 L C 0.087 176.913 176.870 -0.075 0.000 1.187 377 L CA 0.619 55.358 54.840 -0.168 0.000 0.895 377 L CB -0.141 41.849 42.059 -0.115 0.000 1.147 377 L HN 0.903 nan 8.230 nan 0.000 0.483 378 Y N 4.299 124.440 120.300 -0.265 0.000 2.583 378 Y HA 0.543 5.093 4.550 -0.000 0.000 0.270 378 Y C 1.036 176.820 175.900 -0.193 0.000 1.113 378 Y CA 0.749 58.756 58.100 -0.155 0.000 1.307 378 Y CB 0.237 38.644 38.460 -0.088 0.000 1.369 378 Y HN 0.594 nan 8.280 nan 0.000 0.506 379 G N -0.480 108.319 108.800 -0.002 0.000 2.730 379 G HA2 0.512 4.472 3.960 -0.000 0.000 0.289 379 G HA3 0.512 4.472 3.960 -0.000 0.000 0.289 379 G C -1.417 173.224 174.900 -0.432 0.000 1.341 379 G CA -0.270 44.709 45.100 -0.202 0.000 0.932 379 G HN 0.250 nan 8.290 nan 0.000 0.481 380 T N -2.259 111.911 114.554 -0.641 0.000 2.903 380 T HA 0.748 5.098 4.350 -0.000 0.000 0.299 380 T C -1.275 173.082 174.700 -0.572 0.000 1.093 380 T CA -0.885 60.879 62.100 -0.560 0.000 1.002 380 T CB 2.144 70.650 68.868 -0.604 0.000 1.127 380 T HN 0.649 nan 8.240 nan 0.000 0.488 381 H N 0.264 119.524 119.070 0.317 0.000 2.966 381 H HA 0.429 4.985 4.556 -0.000 0.000 0.347 381 H C -1.222 174.374 175.328 0.447 0.000 1.048 381 H CA -0.637 55.656 56.048 0.408 0.000 1.295 381 H CB 1.982 31.981 29.762 0.396 0.000 1.744 381 H HN 0.520 nan 8.280 nan 0.000 0.513 382 V N 4.282 124.486 119.914 0.483 0.000 2.385 382 V HA 0.164 4.284 4.120 -0.000 0.000 0.269 382 V C 1.195 177.371 176.094 0.137 0.000 1.043 382 V CA -0.316 62.101 62.300 0.195 0.000 0.906 382 V CB 0.782 32.649 31.823 0.073 0.000 0.995 382 V HN 0.745 nan 8.190 nan 0.000 0.467 383 R N 3.279 123.817 120.500 0.063 0.000 2.546 383 R HA 0.302 4.642 4.340 -0.000 0.000 0.320 383 R C 1.319 177.594 176.300 -0.042 0.000 1.021 383 R CA -0.331 55.808 56.100 0.066 0.000 1.088 383 R CB 0.038 30.413 30.300 0.125 0.000 1.278 383 R HN 0.548 nan 8.270 nan 0.000 0.557 384 K N 1.410 121.703 120.400 -0.179 0.000 2.103 384 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 384 K C 0.196 176.626 176.600 -0.284 0.000 1.048 384 K CA 1.752 57.841 56.287 -0.330 0.000 0.930 384 K CB 0.073 32.250 32.500 -0.540 0.000 0.716 384 K HN 0.219 nan 8.250 nan 0.000 0.444 385 N N -0.177 118.421 118.700 -0.170 0.000 2.620 385 N HA 0.069 4.809 4.740 -0.000 0.000 0.277 385 N C -0.560 174.971 175.510 0.034 0.000 1.726 385 N CA -0.230 52.780 53.050 -0.066 0.000 0.840 385 N CB 0.354 38.759 38.487 -0.136 0.000 1.379 385 N HN 0.249 nan 8.380 nan 0.000 0.506 386 I N -2.278 118.339 120.570 0.077 0.000 3.874 386 I HA 0.612 4.782 4.170 -0.000 0.000 0.331 386 I C 1.095 177.238 176.117 0.044 0.000 1.489 386 I CA -0.187 61.233 61.300 0.200 0.000 1.187 386 I CB -0.074 38.095 38.000 0.281 0.000 1.150 386 I HN 0.199 nan 8.210 nan 0.000 0.412 387 G N 2.426 111.222 108.800 -0.008 0.000 2.531 387 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.274 387 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.274 387 G C -0.307 174.521 174.900 -0.120 0.000 1.159 387 G CA 0.617 45.614 45.100 -0.172 0.000 0.969 387 G HN 0.845 nan 8.290 nan 0.000 0.554 388 Y N -3.208 117.050 120.300 -0.071 0.000 2.705 388 Y HA 0.738 5.288 4.550 0.000 0.000 0.332 388 Y C -0.351 175.489 175.900 -0.100 0.000 1.221 388 Y CA -1.360 56.702 58.100 -0.065 0.000 1.059 388 Y CB 0.654 39.094 38.460 -0.034 0.000 1.298 388 Y HN 0.863 nan 8.280 nan 0.000 0.459 389 V N 3.457 123.529 119.914 0.263 0.000 2.394 389 V HA 0.324 4.444 4.120 -0.000 0.000 0.282 389 V C -0.183 176.019 176.094 0.179 0.000 1.031 389 V CA -0.763 61.625 62.300 0.146 0.000 0.881 389 V CB 0.652 32.504 31.823 0.049 0.000 0.982 389 V HN 0.901 nan 8.190 nan 0.000 0.451 390 N N 4.753 123.560 118.700 0.178 0.000 2.322 390 N HA 0.321 5.061 4.740 -0.000 0.000 0.270 390 N C 1.100 176.615 175.510 0.007 0.000 1.286 390 N CA 0.021 53.125 53.050 0.090 0.000 0.948 390 N CB 0.670 39.248 38.487 0.153 0.000 1.164 390 N HN 0.522 nan 8.380 nan 0.000 0.551 391 A N -1.128 121.680 122.820 -0.021 0.000 2.067 391 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 391 A C 1.567 179.146 177.584 -0.008 0.000 1.158 391 A CA 1.135 53.157 52.037 -0.025 0.000 0.661 391 A CB -0.675 18.305 19.000 -0.033 0.000 0.801 391 A HN 0.684 nan 8.150 nan 0.000 0.452 392 Q N -1.186 118.616 119.800 0.003 0.000 2.444 392 Q HA 0.321 4.660 4.340 -0.000 0.000 0.206 392 Q C 1.148 177.151 176.000 0.006 0.000 0.948 392 Q CA 0.733 56.539 55.803 0.005 0.000 0.946 392 Q CB -0.093 28.650 28.738 0.008 0.000 1.027 392 Q HN 0.868 nan 8.270 nan 0.000 0.513 393 G N -0.822 107.983 108.800 0.008 0.000 2.143 393 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.249 393 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.249 393 G C 0.111 175.013 174.900 0.004 0.000 0.981 393 G CA 0.039 45.143 45.100 0.007 0.000 0.665 393 G HN 0.589 nan 8.290 nan 0.000 0.528 394 A N -0.218 122.605 122.820 0.006 0.000 2.290 394 A HA 0.823 5.142 4.320 -0.000 0.000 0.310 394 A C 0.523 178.082 177.584 -0.041 0.000 1.202 394 A CA -0.140 51.888 52.037 -0.014 0.000 0.837 394 A CB 0.699 19.693 19.000 -0.010 0.000 1.139 394 A HN 0.942 nan 8.150 nan 0.000 0.509 395 R N 2.012 122.446 120.500 -0.109 0.000 2.449 395 R HA 0.347 4.687 4.340 -0.000 0.000 0.296 395 R C -1.191 174.890 176.300 -0.365 0.000 1.047 395 R CA 0.451 56.398 56.100 -0.254 0.000 1.018 395 R CB -0.137 29.960 30.300 -0.338 0.000 0.962 395 R HN 0.372 nan 8.270 nan 0.000 0.428 396 V N 7.278 126.938 119.914 -0.422 0.000 2.378 396 V HA 0.238 4.358 4.120 -0.000 0.000 0.288 396 V C -0.819 174.946 176.094 -0.547 0.000 1.016 396 V CA -0.693 61.353 62.300 -0.422 0.000 0.840 396 V CB 1.199 32.831 31.823 -0.319 0.000 0.994 396 V HN 0.693 nan 8.190 nan 0.000 0.431 397 Y N 3.562 123.752 120.300 -0.183 0.000 2.724 397 Y HA 0.192 4.742 4.550 0.000 0.000 0.354 397 Y C 1.418 177.198 175.900 -0.200 0.000 1.270 397 Y CA -0.669 57.324 58.100 -0.177 0.000 1.902 397 Y CB -0.016 38.359 38.460 -0.141 0.000 1.981 397 Y HN 0.821 nan 8.280 nan 0.000 0.428 398 C N -1.723 117.486 119.300 -0.152 0.000 2.563 398 C HA 0.608 5.068 4.460 -0.000 0.000 0.307 398 C C 1.319 176.329 174.990 0.033 0.000 1.371 398 C CA -0.908 58.078 59.018 -0.053 0.000 1.772 398 C CB -1.235 26.422 27.740 -0.138 0.000 2.283 398 C HN 0.760 nan 8.230 nan 0.000 0.570 399 G N 1.503 110.332 108.800 0.048 0.000 2.340 399 G HA2 0.364 4.324 3.960 -0.000 0.000 0.245 399 G HA3 0.364 4.324 3.960 -0.000 0.000 0.245 399 G C -0.537 174.524 174.900 0.268 0.000 1.294 399 G CA 0.276 45.450 45.100 0.124 0.000 0.896 399 G HN 0.492 nan 8.290 nan 0.000 0.522 400 D N 0.155 120.688 120.400 0.222 0.000 2.372 400 D HA 0.150 4.790 4.640 -0.000 0.000 0.243 400 D C -0.341 176.153 176.300 0.323 0.000 1.121 400 D CA 0.314 54.467 54.000 0.255 0.000 0.898 400 D CB 0.657 41.473 40.800 0.026 0.000 1.202 400 D HN 0.265 nan 8.370 nan 0.000 0.428 401 Y N 1.413 121.797 120.300 0.141 0.000 2.535 401 Y HA 0.267 4.817 4.550 -0.000 0.000 0.349 401 Y C 0.323 176.190 175.900 -0.055 0.000 0.992 401 Y CA -0.464 57.717 58.100 0.134 0.000 1.248 401 Y CB -0.002 38.645 38.460 0.312 0.000 1.124 401 Y HN 0.160 nan 8.280 nan 0.000 0.520 402 I N 4.992 125.584 120.570 0.037 0.000 2.471 402 I HA -0.046 4.124 4.170 -0.000 0.000 0.286 402 I C 0.410 176.647 176.117 0.200 0.000 1.079 402 I CA 0.184 61.482 61.300 -0.004 0.000 1.398 402 I CB 0.525 38.541 38.000 0.026 0.000 1.403 402 I HN 0.503 nan 8.210 nan 0.000 0.530 403 F N 5.088 124.961 119.950 -0.128 0.000 2.317 403 F HA 0.137 4.664 4.527 0.000 0.000 0.290 403 F C 0.404 175.804 175.800 -0.667 0.000 1.075 403 F CA -0.045 57.789 58.000 -0.277 0.000 1.380 403 F CB -0.269 38.617 39.000 -0.190 0.000 1.093 403 F HN 0.264 nan 8.300 nan 0.000 0.524 404 Y N 0.742 121.083 120.300 0.067 0.000 2.373 404 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 404 Y C 0.181 176.064 175.900 -0.028 0.000 0.979 404 Y CA -1.624 56.385 58.100 -0.151 0.000 1.080 404 Y CB 1.397 39.727 38.460 -0.217 0.000 1.190 404 Y HN -0.091 nan 8.280 nan 0.000 0.446 405 R N 1.154 121.784 120.500 0.218 0.000 2.855 405 R HA 0.595 4.935 4.340 -0.000 0.000 0.266 405 R C -0.430 175.998 176.300 0.215 0.000 1.034 405 R CA -0.961 55.235 56.100 0.159 0.000 0.944 405 R CB 1.088 31.444 30.300 0.093 0.000 1.219 405 R HN 0.572 nan 8.270 nan 0.000 0.474 406 L N 0.644 121.903 121.223 0.061 0.000 2.046 406 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 406 L C -1.042 175.722 176.870 -0.178 0.000 1.077 406 L CA 1.626 56.407 54.840 -0.099 0.000 0.747 406 L CB -0.991 40.940 42.059 -0.212 0.000 0.896 406 L HN 0.651 nan 8.230 nan 0.000 0.432 407 P HA -0.197 nan 4.420 nan 0.000 0.222 407 P C 1.134 178.716 177.300 0.469 0.000 1.147 407 P CA 1.190 64.432 63.100 0.236 0.000 0.790 407 P CB -0.275 31.592 31.700 0.278 0.000 0.780 408 W N 0.196 121.771 121.300 0.457 0.000 2.363 408 W HA -0.188 4.472 4.660 -0.000 0.000 0.296 408 W C 1.766 178.370 176.519 0.142 0.000 1.212 408 W CA 1.239 58.778 57.345 0.324 0.000 1.260 408 W CB -0.744 28.778 29.460 0.104 0.000 1.131 408 W HN -0.298 nan 8.180 nan 0.000 0.530 409 V N 0.322 120.348 119.914 0.186 0.000 2.307 409 V HA -0.349 3.771 4.120 -0.000 0.000 0.245 409 V C 2.073 178.053 176.094 -0.191 0.000 1.045 409 V CA 1.969 64.226 62.300 -0.071 0.000 1.024 409 V CB -1.410 30.428 31.823 0.024 0.000 0.651 409 V HN 0.156 nan 8.190 nan 0.000 0.449 410 Y N 0.240 120.471 120.300 -0.115 0.000 2.128 410 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 410 Y C 2.299 177.975 175.900 -0.373 0.000 1.154 410 Y CA 1.033 58.962 58.100 -0.284 0.000 1.149 410 Y CB -1.023 37.478 38.460 0.070 0.000 0.976 410 Y HN 0.152 nan 8.280 nan 0.000 0.505 411 L N -1.182 120.043 121.223 0.004 0.000 2.217 411 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 411 L C 2.150 178.890 176.870 -0.216 0.000 1.107 411 L CA 1.319 56.133 54.840 -0.043 0.000 0.783 411 L CB -0.740 41.390 42.059 0.120 0.000 0.919 411 L HN 0.199 nan 8.230 nan 0.000 0.442 412 T N 0.162 114.464 114.554 -0.421 0.000 2.777 412 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 412 T C 1.965 176.470 174.700 -0.326 0.000 1.040 412 T CA 1.060 62.868 62.100 -0.486 0.000 1.141 412 T CB -0.157 68.146 68.868 -0.942 0.000 0.868 412 T HN 0.185 nan 8.240 nan 0.000 0.444 413 L N 0.750 121.738 121.223 -0.390 0.000 2.141 413 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 413 L C 3.003 179.711 176.870 -0.271 0.000 1.094 413 L CA 0.914 55.529 54.840 -0.375 0.000 0.763 413 L CB -0.611 41.060 42.059 -0.647 0.000 0.908 413 L HN 0.249 nan 8.230 nan 0.000 0.437 414 A N -0.108 122.547 122.820 -0.276 0.000 1.908 414 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 414 A C 2.259 179.812 177.584 -0.053 0.000 1.181 414 A CA 2.006 54.029 52.037 -0.024 0.000 0.627 414 A CB -0.511 18.497 19.000 0.013 0.000 0.818 414 A HN 0.480 nan 8.150 nan 0.000 0.445 415 E N -0.278 119.862 120.200 -0.100 0.000 2.077 415 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 415 E C 1.859 178.436 176.600 -0.038 0.000 0.989 415 E CA 1.206 57.554 56.400 -0.086 0.000 0.800 415 E CB -0.227 29.423 29.700 -0.085 0.000 0.746 415 E HN 0.673 nan 8.360 nan 0.000 0.452 416 I N 0.968 121.517 120.570 -0.034 0.000 2.179 416 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 416 I C 2.597 178.738 176.117 0.039 0.000 1.088 416 I CA 1.028 62.335 61.300 0.010 0.000 1.357 416 I CB -0.383 37.617 38.000 -0.000 0.000 1.051 416 I HN 0.194 nan 8.210 nan 0.000 0.409 417 A N 0.540 123.386 122.820 0.043 0.000 1.892 417 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 417 A C 1.502 179.120 177.584 0.057 0.000 1.188 417 A CA 1.603 53.684 52.037 0.073 0.000 0.631 417 A CB -0.868 18.207 19.000 0.124 0.000 0.822 417 A HN 0.482 nan 8.150 nan 0.000 0.447 421 G N 1.936 110.803 108.800 0.111 0.000 2.144 421 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 421 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 421 G C -0.321 174.625 174.900 0.077 0.000 0.988 421 G CA 0.183 45.345 45.100 0.102 0.000 0.659 421 G HN 0.162 nan 8.290 nan 0.000 0.522 422 D N 0.985 121.428 120.400 0.072 0.000 2.619 422 D HA 0.241 4.881 4.640 -0.000 0.000 0.224 422 D C 1.598 177.936 176.300 0.063 0.000 1.133 422 D CA -0.510 53.527 54.000 0.062 0.000 1.017 422 D CB -0.343 40.497 40.800 0.066 0.000 1.077 422 D HN 0.232 nan 8.370 nan 0.000 0.503 423 N N 1.519 120.255 118.700 0.060 0.000 2.223 423 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 423 N C 1.615 177.166 175.510 0.068 0.000 1.016 423 N CA 1.026 54.117 53.050 0.067 0.000 0.863 423 N CB -0.011 38.513 38.487 0.061 0.000 0.983 423 N HN 0.434 nan 8.380 nan 0.000 0.429 424 A N 1.068 123.914 122.820 0.042 0.000 1.933 424 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 424 A C 2.380 179.969 177.584 0.009 0.000 1.175 424 A CA 1.763 53.814 52.037 0.023 0.000 0.628 424 A CB -0.630 18.372 19.000 0.004 0.000 0.814 424 A HN 0.322 nan 8.150 nan 0.000 0.444 425 A N -0.610 122.219 122.820 0.015 0.000 1.929 425 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 425 A C 2.184 179.821 177.584 0.087 0.000 1.176 425 A CA 1.450 53.482 52.037 -0.008 0.000 0.628 425 A CB -0.818 18.226 19.000 0.073 0.000 0.816 425 A HN 0.331 nan 8.150 nan 0.000 0.444 426 V N 0.097 120.082 119.914 0.118 0.000 2.252 426 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 426 V C 3.080 179.247 176.094 0.122 0.000 1.056 426 V CA 2.229 64.601 62.300 0.120 0.000 1.022 426 V CB -1.294 30.573 31.823 0.073 0.000 0.641 426 V HN 0.613 nan 8.190 nan 0.000 0.445 427 A N -0.453 122.469 122.820 0.169 0.000 1.902 427 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 427 A C 2.342 179.994 177.584 0.113 0.000 1.181 427 A CA 2.218 54.406 52.037 0.252 0.000 0.623 427 A CB -0.534 18.606 19.000 0.234 0.000 0.818 427 A HN 0.565 nan 8.150 nan 0.000 0.443 428 K N -1.600 118.792 120.400 -0.013 0.000 2.009 428 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 428 K C 1.842 178.329 176.600 -0.188 0.000 1.049 428 K CA 2.043 58.234 56.287 -0.159 0.000 0.929 428 K CB -0.395 31.899 32.500 -0.343 0.000 0.714 428 K HN 0.479 nan 8.250 nan 0.000 0.440 429 Y N 0.925 121.183 120.300 -0.070 0.000 2.220 429 Y HA -0.083 4.466 4.550 -0.000 0.000 0.291 429 Y C 2.118 177.973 175.900 -0.075 0.000 1.129 429 Y CA 1.002 59.026 58.100 -0.125 0.000 1.161 429 Y CB -0.198 38.231 38.460 -0.051 0.000 0.997 429 Y HN 0.042 nan 8.280 nan 0.000 0.522 430 I N 0.032 120.669 120.570 0.113 0.000 2.163 430 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 430 I C 1.856 178.016 176.117 0.071 0.000 1.085 430 I CA 1.446 62.776 61.300 0.051 0.000 1.347 430 I CB -0.360 37.599 38.000 -0.070 0.000 1.044 430 I HN 0.261 nan 8.210 nan 0.000 0.408 431 N N 0.649 119.401 118.700 0.086 0.000 2.331 431 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 431 N C 1.969 177.417 175.510 -0.103 0.000 1.019 431 N CA 0.969 54.070 53.050 0.084 0.000 0.881 431 N CB -0.209 38.392 38.487 0.190 0.000 0.972 431 N HN 0.332 nan 8.380 nan 0.000 0.435 432 L N 0.476 121.626 121.223 -0.121 0.000 2.012 432 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 432 L C 2.180 178.986 176.870 -0.106 0.000 1.073 432 L CA 1.034 55.763 54.840 -0.185 0.000 0.748 432 L CB -0.413 41.437 42.059 -0.348 0.000 0.891 432 L HN -0.028 nan 8.230 nan 0.000 0.431 433 V N -0.519 119.395 119.914 -0.001 0.000 2.358 433 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 433 V C 2.544 178.625 176.094 -0.021 0.000 1.047 433 V CA 1.652 63.985 62.300 0.056 0.000 1.035 433 V CB -0.672 31.220 31.823 0.114 0.000 0.658 433 V HN 0.404 nan 8.190 nan 0.000 0.452 434 R N 0.251 120.738 120.500 -0.021 0.000 2.081 434 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 434 R C 2.451 178.637 176.300 -0.191 0.000 1.131 434 R CA 1.700 57.839 56.100 0.065 0.000 0.960 434 R CB -0.389 30.082 30.300 0.285 0.000 0.856 434 R HN 0.488 nan 8.270 nan 0.000 0.436 435 K N 0.828 120.767 120.400 -0.768 0.000 2.057 435 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 435 K C 2.289 178.585 176.600 -0.507 0.000 1.049 435 K CA 1.068 56.523 56.287 -1.386 0.000 0.931 435 K CB -0.024 31.606 32.500 -1.450 0.000 0.714 435 K HN -0.048 nan 8.250 nan 0.000 0.440 436 R N 0.779 121.123 120.500 -0.260 0.000 2.081 436 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 436 R C 2.069 178.343 176.300 -0.042 0.000 1.131 436 R CA 1.614 57.663 56.100 -0.085 0.000 0.960 436 R CB -0.617 29.687 30.300 0.006 0.000 0.856 436 R HN 0.336 nan 8.270 nan 0.000 0.436 437 A N -0.131 122.644 122.820 -0.076 0.000 1.883 437 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 437 A C 1.980 179.440 177.584 -0.206 0.000 1.186 437 A CA 1.432 53.350 52.037 -0.199 0.000 0.624 437 A CB -0.789 18.036 19.000 -0.292 0.000 0.822 437 A HN 0.473 nan 8.150 nan 0.000 0.444 438 Y N -0.575 119.711 120.300 -0.023 0.000 2.519 438 Y HA 0.281 4.831 4.550 -0.000 0.000 0.287 438 Y C 2.067 178.030 175.900 0.104 0.000 1.128 438 Y CA 0.335 58.472 58.100 0.061 0.000 1.282 438 Y CB -0.385 38.224 38.460 0.248 0.000 1.027 438 Y HN 0.573 nan 8.280 nan 0.000 0.551 439 G N 0.888 109.800 108.800 0.186 0.000 2.583 439 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.292 439 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.292 439 G C 0.959 175.978 174.900 0.199 0.000 1.203 439 G CA 0.558 45.740 45.100 0.137 0.000 0.987 439 G HN 0.329 nan 8.290 nan 0.000 0.554 440 N N 1.529 120.327 118.700 0.164 0.000 2.512 440 N HA 0.163 4.903 4.740 -0.000 0.000 0.183 440 N C 2.076 177.711 175.510 0.207 0.000 1.073 440 N CA 1.455 54.605 53.050 0.166 0.000 0.911 440 N CB -0.292 38.265 38.487 0.116 0.000 0.964 440 N HN 0.918 nan 8.380 nan 0.000 0.447 441 A N -0.209 122.763 122.820 0.253 0.000 2.251 441 A HA -0.022 4.298 4.320 -0.000 0.000 0.209 441 A C 0.541 178.375 177.584 0.416 0.000 1.187 441 A CA -0.577 51.637 52.037 0.296 0.000 0.823 441 A CB -0.535 18.640 19.000 0.291 0.000 0.846 441 A HN 0.437 nan 8.150 nan 0.000 0.486 442 W N 1.413 122.842 121.300 0.214 0.000 2.264 442 W HA 0.276 4.936 4.660 -0.000 0.000 0.331 442 W C -1.309 175.284 176.519 0.122 0.000 1.364 442 W CA 0.441 57.901 57.345 0.191 0.000 1.253 442 W CB 0.431 29.979 29.460 0.147 0.000 1.215 442 W HN 0.242 nan 8.180 nan 0.000 0.561 443 D N 4.927 125.001 120.400 -0.545 0.000 2.616 443 D HA 0.081 4.721 4.640 -0.000 0.000 0.238 443 D C 0.547 176.253 176.300 -0.990 0.000 1.354 443 D CA -0.296 53.323 54.000 -0.636 0.000 0.970 443 D CB 1.122 41.688 40.800 -0.389 0.000 1.369 443 D HN 0.561 nan 8.370 nan 0.000 0.585 444 E N 1.006 120.629 120.200 -0.962 0.000 2.118 444 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 444 E C 1.169 177.458 176.600 -0.518 0.000 0.992 444 E CA 1.427 57.350 56.400 -0.794 0.000 0.804 444 E CB 0.302 29.759 29.700 -0.405 0.000 0.741 444 E HN 0.460 nan 8.360 nan 0.000 0.458 445 T N 1.069 115.368 114.554 -0.425 0.000 2.995 445 T HA -0.015 4.335 4.350 -0.000 0.000 0.269 445 T C 1.832 176.299 174.700 -0.390 0.000 1.091 445 T CA 0.564 62.469 62.100 -0.325 0.000 1.128 445 T CB 0.047 68.767 68.868 -0.247 0.000 0.891 445 T HN 0.088 nan 8.240 nan 0.000 0.492 446 L N -0.985 119.876 121.223 -0.603 0.000 2.127 446 L HA 0.089 4.429 4.340 -0.000 0.000 0.203 446 L C 1.685 178.133 176.870 -0.702 0.000 1.080 446 L CA 1.187 55.536 54.840 -0.817 0.000 0.768 446 L CB -0.175 41.003 42.059 -1.469 0.000 0.924 446 L HN 0.269 nan 8.230 nan 0.000 0.444 447 Y N -0.837 119.204 120.300 -0.431 0.000 2.432 447 Y HA 0.429 4.979 4.550 -0.000 0.000 0.252 447 Y C 1.051 176.829 175.900 -0.203 0.000 1.097 447 Y CA -1.031 56.815 58.100 -0.424 0.000 1.250 447 Y CB -0.235 37.694 38.460 -0.884 0.000 1.245 447 Y HN -0.095 nan 8.280 nan 0.000 0.522 448 A N 0.045 122.765 122.820 -0.166 0.000 2.388 448 A HA 0.263 4.583 4.320 -0.000 0.000 0.257 448 A C -1.093 176.587 177.584 0.160 0.000 1.095 448 A CA -0.264 51.830 52.037 0.096 0.000 0.791 448 A CB -0.200 18.786 19.000 -0.023 0.000 1.029 448 A HN 0.301 nan 8.150 nan 0.000 0.489 449 Y N 4.658 125.036 120.300 0.129 0.000 2.393 449 Y HA 0.429 4.979 4.550 -0.000 0.000 0.338 449 Y C -1.960 173.968 175.900 0.046 0.000 1.029 449 Y CA -2.136 56.012 58.100 0.080 0.000 1.239 449 Y CB 0.719 39.235 38.460 0.093 0.000 1.170 449 Y HN 0.491 nan 8.280 nan 0.000 0.515 450 P HA 0.134 nan 4.420 nan 0.000 0.284 450 P C -1.137 175.848 177.300 -0.525 0.000 1.253 450 P CA -0.561 62.322 63.100 -0.361 0.000 0.800 450 P CB 1.182 32.719 31.700 -0.272 0.000 0.961 451 E N 1.072 121.137 120.200 -0.226 0.000 2.404 451 E HA 0.358 4.708 4.350 -0.000 0.000 0.261 451 E C -0.697 175.823 176.600 -0.133 0.000 1.074 451 E CA -0.355 55.972 56.400 -0.122 0.000 0.917 451 E CB 0.440 30.129 29.700 -0.018 0.000 0.965 451 E HN 0.380 nan 8.360 nan 0.000 0.433 452 T N 0.479 115.007 114.554 -0.043 0.000 2.889 452 T HA 0.487 4.837 4.350 -0.000 0.000 0.315 452 T C -0.123 174.599 174.700 0.037 0.000 1.291 452 T CA -0.037 62.051 62.100 -0.020 0.000 1.028 452 T CB 1.355 70.203 68.868 -0.033 0.000 1.235 452 T HN 0.582 nan 8.240 nan 0.000 0.491 453 A N 2.084 124.927 122.820 0.037 0.000 2.208 453 A HA 0.263 4.583 4.320 -0.000 0.000 0.209 453 A C 0.705 178.343 177.584 0.090 0.000 1.161 453 A CA 0.435 52.509 52.037 0.060 0.000 0.782 453 A CB -0.557 18.471 19.000 0.047 0.000 0.816 453 A HN 0.811 nan 8.150 nan 0.000 0.477 454 D N -1.014 119.437 120.400 0.085 0.000 2.344 454 D HA 0.234 4.874 4.640 -0.000 0.000 0.253 454 D C 0.659 177.044 176.300 0.141 0.000 1.255 454 D CA -0.339 53.728 54.000 0.112 0.000 0.894 454 D CB -0.020 40.831 40.800 0.086 0.000 1.067 454 D HN 0.243 nan 8.370 nan 0.000 0.492 455 F N 2.843 122.818 119.950 0.041 0.000 2.120 455 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 455 F C 2.051 177.871 175.800 0.033 0.000 1.095 455 F CA 1.566 59.588 58.000 0.037 0.000 1.249 455 F CB -0.285 38.729 39.000 0.023 0.000 0.995 455 F HN 0.361 nan 8.300 nan 0.000 0.480 456 T N -0.714 114.003 114.554 0.273 0.000 2.746 456 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 456 T C 1.864 176.588 174.700 0.039 0.000 1.039 456 T CA 1.997 64.201 62.100 0.173 0.000 1.142 456 T CB -0.633 68.330 68.868 0.159 0.000 0.866 456 T HN 0.307 nan 8.240 nan 0.000 0.444 457 T N 2.586 117.179 114.554 0.065 0.000 2.746 457 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 457 T C 2.053 176.793 174.700 0.066 0.000 1.039 457 T CA 0.950 63.104 62.100 0.090 0.000 1.142 457 T CB -0.352 68.595 68.868 0.131 0.000 0.866 457 T HN 0.296 nan 8.240 nan 0.000 0.444 458 N N 0.945 119.652 118.700 0.013 0.000 2.058 458 N HA -0.099 4.641 4.740 -0.000 0.000 0.191 458 N C 1.986 177.338 175.510 -0.263 0.000 1.037 458 N CA 1.250 54.241 53.050 -0.098 0.000 0.848 458 N CB -0.457 37.941 38.487 -0.149 0.000 1.021 458 N HN 0.428 nan 8.380 nan 0.000 0.422 459 E N 0.926 120.903 120.200 -0.372 0.000 2.058 459 E HA -0.058 4.291 4.350 -0.000 0.000 0.194 459 E C 2.076 178.532 176.600 -0.241 0.000 0.997 459 E CA 0.869 57.066 56.400 -0.339 0.000 0.801 459 E CB -0.228 29.280 29.700 -0.319 0.000 0.746 459 E HN 0.297 nan 8.360 nan 0.000 0.450 460 L N -0.315 120.777 121.223 -0.219 0.000 2.093 460 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 460 L C 2.495 179.119 176.870 -0.409 0.000 1.085 460 L CA 0.947 55.576 54.840 -0.351 0.000 0.755 460 L CB -0.543 41.364 42.059 -0.254 0.000 0.904 460 L HN 0.199 nan 8.230 nan 0.000 0.435 461 A N 0.338 123.015 122.820 -0.237 0.000 1.933 461 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 461 A C 2.219 179.661 177.584 -0.237 0.000 1.175 461 A CA 1.543 53.433 52.037 -0.244 0.000 0.628 461 A CB -0.574 18.089 19.000 -0.561 0.000 0.814 461 A HN 0.362 nan 8.150 nan 0.000 0.444 462 I N -1.050 119.378 120.570 -0.236 0.000 2.233 462 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 462 I C 2.398 178.472 176.117 -0.072 0.000 1.093 462 I CA 1.020 62.234 61.300 -0.144 0.000 1.380 462 I CB -0.248 37.666 38.000 -0.143 0.000 1.067 462 I HN 0.413 nan 8.210 nan 0.000 0.413 463 L N 0.638 121.786 121.223 -0.124 0.000 2.012 463 L HA -0.280 4.059 4.340 -0.000 0.000 0.210 463 L C 2.423 179.310 176.870 0.028 0.000 1.073 463 L CA 2.163 56.964 54.840 -0.066 0.000 0.748 463 L CB -0.847 41.119 42.059 -0.155 0.000 0.891 463 L HN 0.265 nan 8.230 nan 0.000 0.431 464 H N -1.952 117.108 119.070 -0.017 0.000 2.462 464 H HA -0.092 4.464 4.556 -0.000 0.000 0.292 464 H C 1.928 177.224 175.328 -0.054 0.000 1.049 464 H CA 0.684 56.709 56.048 -0.038 0.000 1.334 464 H CB 0.373 30.107 29.762 -0.046 0.000 1.404 464 H HN 0.379 nan 8.280 nan 0.000 0.544 465 E N 1.322 121.565 120.200 0.071 0.000 2.072 465 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 465 E C 1.846 178.487 176.600 0.068 0.000 0.982 465 E CA 0.976 57.397 56.400 0.035 0.000 0.803 465 E CB 0.168 29.880 29.700 0.020 0.000 0.755 465 E HN 0.270 nan 8.360 nan 0.000 0.453 466 K N 0.346 120.847 120.400 0.167 0.000 2.103 466 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 466 K C 1.622 178.401 176.600 0.298 0.000 1.048 466 K CA 1.408 57.920 56.287 0.374 0.000 0.930 466 K CB -0.125 32.614 32.500 0.400 0.000 0.716 466 K HN 0.158 nan 8.250 nan 0.000 0.444 467 D N 0.761 121.264 120.400 0.173 0.000 2.144 467 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 467 D C 1.683 177.992 176.300 0.014 0.000 0.984 467 D CA 1.300 55.367 54.000 0.111 0.000 0.834 467 D CB 0.075 40.922 40.800 0.079 0.000 0.955 467 D HN 0.186 nan 8.370 nan 0.000 0.465 468 K N -0.003 120.348 120.400 -0.081 0.000 2.116 468 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 468 K C 1.970 178.591 176.600 0.035 0.000 1.052 468 K CA 0.648 56.844 56.287 -0.151 0.000 0.952 468 K CB 0.132 32.426 32.500 -0.343 0.000 0.729 468 K HN -0.067 nan 8.250 nan 0.000 0.446 469 E N 0.131 120.277 120.200 -0.091 0.000 2.112 469 E HA -0.073 4.276 4.350 -0.000 0.000 0.190 469 E C 0.233 176.671 176.600 -0.269 0.000 0.979 469 E CA 1.086 57.316 56.400 -0.283 0.000 0.814 469 E CB 0.199 29.503 29.700 -0.660 0.000 0.762 469 E HN 0.141 nan 8.360 nan 0.000 0.460 470 F N 0.175 120.258 119.950 0.221 0.000 2.855 470 F HA 0.378 4.905 4.527 -0.000 0.000 0.317 470 F C -0.094 175.759 175.800 0.088 0.000 1.169 470 F CA -0.749 57.364 58.000 0.190 0.000 1.299 470 F CB 0.037 39.173 39.000 0.228 0.000 0.962 470 F HN -0.142 nan 8.300 nan 0.000 0.506 471 I N 1.497 122.146 120.570 0.132 0.000 2.828 471 I HA -0.176 3.994 4.170 -0.000 0.000 0.292 471 I C 1.322 177.398 176.117 -0.068 0.000 1.206 471 I CA 1.012 62.285 61.300 -0.045 0.000 1.420 471 I CB 0.259 38.105 38.000 -0.256 0.000 1.368 471 I HN 0.486 nan 8.210 nan 0.000 0.556 472 Q N 3.636 123.454 119.800 0.029 0.000 2.493 472 Q HA -0.203 4.137 4.340 -0.000 0.000 0.260 472 Q C 0.080 175.999 176.000 -0.136 0.000 0.905 472 Q CA 1.203 56.949 55.803 -0.095 0.000 1.140 472 Q CB -0.552 27.980 28.738 -0.344 0.000 1.435 472 Q HN 0.821 nan 8.270 nan 0.000 0.581 473 E N -1.486 118.729 120.200 0.026 0.000 2.758 473 E HA 0.267 4.617 4.350 -0.000 0.000 0.215 473 E C 0.577 177.215 176.600 0.063 0.000 0.985 473 E CA 0.323 56.762 56.400 0.066 0.000 1.102 473 E CB 1.046 30.904 29.700 0.263 0.000 1.042 473 E HN 0.506 nan 8.360 nan 0.000 0.480 474 G N 2.049 110.882 108.800 0.055 0.000 2.182 474 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 474 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 474 G C 0.795 175.734 174.900 0.066 0.000 1.042 474 G CA 0.254 45.355 45.100 0.002 0.000 0.775 474 G HN 0.169 nan 8.290 nan 0.000 0.501 475 Q N -0.950 118.934 119.800 0.141 0.000 2.423 475 Q HA 0.199 4.539 4.340 -0.000 0.000 0.231 475 Q C 2.414 178.542 176.000 0.214 0.000 0.894 475 Q CA 0.662 56.598 55.803 0.223 0.000 0.938 475 Q CB -0.001 28.857 28.738 0.200 0.000 1.079 475 Q HN 0.654 nan 8.270 nan 0.000 0.552 476 R N 0.565 121.183 120.500 0.195 0.000 2.096 476 R HA -0.128 4.211 4.340 -0.000 0.000 0.235 476 R C 1.963 178.374 176.300 0.184 0.000 1.127 476 R CA 1.377 57.599 56.100 0.204 0.000 0.968 476 R CB -0.227 30.213 30.300 0.233 0.000 0.861 476 R HN 0.395 nan 8.270 nan 0.000 0.440 477 W N 0.374 121.621 121.300 -0.090 0.000 2.358 477 W HA -0.235 4.424 4.660 -0.000 0.000 0.303 477 W C 1.060 177.561 176.519 -0.030 0.000 1.208 477 W CA 1.077 58.315 57.345 -0.178 0.000 1.274 477 W CB -0.512 28.680 29.460 -0.447 0.000 1.138 477 W HN 0.213 nan 8.180 nan 0.000 0.515 478 W N 1.044 122.382 121.300 0.063 0.000 2.358 478 W HA -0.213 4.447 4.660 -0.000 0.000 0.303 478 W C 2.255 178.783 176.519 0.016 0.000 1.208 478 W CA 0.526 57.898 57.345 0.046 0.000 1.274 478 W CB -0.886 28.679 29.460 0.176 0.000 1.138 478 W HN -0.184 nan 8.180 nan 0.000 0.515 479 D N 0.680 121.230 120.400 0.250 0.000 2.123 479 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 479 D C 2.128 178.420 176.300 -0.013 0.000 0.992 479 D CA 1.384 55.458 54.000 0.123 0.000 0.833 479 D CB -0.755 40.126 40.800 0.136 0.000 0.954 479 D HN 0.206 nan 8.370 nan 0.000 0.455 480 L N 0.316 121.493 121.223 -0.077 0.000 2.093 480 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 480 L C 2.544 179.209 176.870 -0.341 0.000 1.085 480 L CA 0.748 55.481 54.840 -0.177 0.000 0.755 480 L CB -0.165 41.806 42.059 -0.147 0.000 0.904 480 L HN -0.085 nan 8.230 nan 0.000 0.435 481 R N -0.223 119.998 120.500 -0.466 0.000 2.115 481 R HA -0.004 4.336 4.340 -0.000 0.000 0.230 481 R C 1.402 177.436 176.300 -0.444 0.000 1.111 481 R CA 0.675 56.483 56.100 -0.486 0.000 0.976 481 R CB -0.256 29.843 30.300 -0.335 0.000 0.870 481 R HN 0.345 nan 8.270 nan 0.000 0.445 485 L N 1.294 122.596 121.223 0.132 0.000 2.109 485 L HA 0.309 4.649 4.340 -0.000 0.000 0.207 485 L C 1.089 178.097 176.870 0.230 0.000 1.086 485 L CA 2.359 57.291 54.840 0.152 0.000 0.760 485 L CB -0.349 41.765 42.059 0.092 0.000 0.910 485 L HN 1.171 nan 8.230 nan 0.000 0.437 486 T N -3.687 110.897 114.554 0.050 0.000 2.883 486 T HA 0.280 4.629 4.350 -0.000 0.000 0.296 486 T C -0.479 173.747 174.700 -0.791 0.000 1.117 486 T CA -0.985 60.957 62.100 -0.263 0.000 1.006 486 T CB 1.384 70.153 68.868 -0.164 0.000 1.191 486 T HN 0.047 nan 8.240 nan 0.000 0.508 487 K N 0.253 119.803 120.400 -1.416 0.000 2.447 487 K HA 0.366 4.686 4.320 -0.000 0.000 0.281 487 K C 1.424 177.757 176.600 -0.444 0.000 1.031 487 K CA 1.269 56.908 56.287 -1.079 0.000 1.019 487 K CB -0.622 31.424 32.500 -0.756 0.000 0.918 487 K HN 1.194 nan 8.250 nan 0.000 0.476 488 G N 2.621 111.261 108.800 -0.268 0.000 2.168 488 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 488 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 488 G C 0.386 175.220 174.900 -0.111 0.000 0.977 488 G CA 0.247 45.262 45.100 -0.142 0.000 0.659 488 G HN 0.929 nan 8.290 nan 0.000 0.533 489 G N -1.122 107.602 108.800 -0.126 0.000 2.782 489 G HA2 0.600 4.560 3.960 -0.000 0.000 0.201 489 G HA3 0.600 4.560 3.960 -0.000 0.000 0.201 489 G C 0.171 175.064 174.900 -0.012 0.000 1.374 489 G CA 0.426 45.484 45.100 -0.069 0.000 1.039 489 G HN 0.631 nan 8.290 nan 0.000 0.576 490 T N 2.693 117.262 114.554 0.024 0.000 2.851 490 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 490 T C -2.317 172.441 174.700 0.096 0.000 0.977 490 T CA -0.490 61.663 62.100 0.087 0.000 1.126 490 T CB 1.344 70.275 68.868 0.106 0.000 0.916 490 T HN 0.107 nan 8.240 nan 0.000 0.529 491 P HA 0.077 nan 4.420 nan 0.000 0.265 491 P C 0.850 178.138 177.300 -0.021 0.000 1.187 491 P CA 0.013 63.104 63.100 -0.014 0.000 0.766 491 P CB 0.426 32.052 31.700 -0.122 0.000 0.820 492 L N 3.110 124.296 121.223 -0.062 0.000 2.275 492 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 492 L C 2.308 179.141 176.870 -0.062 0.000 1.119 492 L CA 0.891 55.714 54.840 -0.028 0.000 0.790 492 L CB -0.441 41.603 42.059 -0.025 0.000 0.919 492 L HN 0.284 nan 8.230 nan 0.000 0.443 493 V N -0.361 119.428 119.914 -0.210 0.000 2.568 493 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 493 V C 1.798 177.784 176.094 -0.179 0.000 1.072 493 V CA 1.765 63.911 62.300 -0.256 0.000 1.084 493 V CB -0.345 31.180 31.823 -0.498 0.000 0.676 493 V HN 0.317 nan 8.190 nan 0.000 0.469 494 F N -0.452 119.507 119.950 0.016 0.000 2.765 494 F HA 0.312 4.839 4.527 -0.000 0.000 0.302 494 F C 0.988 176.803 175.800 0.024 0.000 1.111 494 F CA -0.661 57.351 58.000 0.021 0.000 1.359 494 F CB -0.854 38.150 39.000 0.007 0.000 1.097 494 F HN 0.141 nan 8.300 nan 0.000 0.577 495 C N 0.715 120.118 119.300 0.171 0.000 2.456 495 C HA 0.252 4.712 4.460 -0.000 0.000 0.325 495 C C 1.824 176.873 174.990 0.098 0.000 1.217 495 C CA -1.408 57.682 59.018 0.121 0.000 1.687 495 C CB 1.619 29.418 27.740 0.097 0.000 2.270 495 C HN 0.539 nan 8.230 nan 0.000 0.499 496 K N 1.057 121.509 120.400 0.086 0.000 2.211 496 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 496 K C 0.852 177.501 176.600 0.081 0.000 1.047 496 K CA 1.903 58.236 56.287 0.077 0.000 0.935 496 K CB 0.010 32.549 32.500 0.064 0.000 0.728 496 K HN 0.659 nan 8.250 nan 0.000 0.452 497 E N 0.993 121.242 120.200 0.082 0.000 2.265 497 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 497 E C 2.028 178.690 176.600 0.102 0.000 0.996 497 E CA 1.250 57.705 56.400 0.091 0.000 0.832 497 E CB -0.260 29.484 29.700 0.074 0.000 0.756 497 E HN 0.615 nan 8.360 nan 0.000 0.491 498 G N 0.495 109.345 108.800 0.084 0.000 2.623 498 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.214 498 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.214 498 G C 0.693 175.661 174.900 0.113 0.000 1.138 498 G CA 0.428 45.577 45.100 0.083 0.000 0.794 498 G HN 0.337 nan 8.290 nan 0.000 0.535 499 S N -0.254 115.510 115.700 0.106 0.000 2.614 499 S HA 0.284 4.753 4.470 -0.000 0.000 0.265 499 S C 1.339 175.997 174.600 0.095 0.000 1.303 499 S CA -0.542 57.718 58.200 0.099 0.000 1.000 499 S CB 1.488 64.736 63.200 0.081 0.000 0.935 499 S HN 0.026 nan 8.310 nan 0.000 0.551 500 L N 1.383 122.652 121.223 0.076 0.000 2.017 500 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 500 L C 1.975 178.852 176.870 0.012 0.000 1.073 500 L CA 1.733 56.598 54.840 0.043 0.000 0.745 500 L CB -0.807 41.276 42.059 0.039 0.000 0.894 500 L HN 0.861 nan 8.230 nan 0.000 0.432 501 L N -1.297 119.940 121.223 0.023 0.000 2.446 501 L HA 0.245 4.585 4.340 -0.000 0.000 0.219 501 L C 1.593 178.477 176.870 0.023 0.000 1.116 501 L CA 0.625 55.472 54.840 0.011 0.000 0.844 501 L CB -0.480 41.587 42.059 0.012 0.000 0.970 501 L HN 0.558 nan 8.230 nan 0.000 0.457 502 G N 0.863 109.689 108.800 0.045 0.000 2.157 502 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 502 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 502 G C 0.502 175.431 174.900 0.049 0.000 0.979 502 G CA 0.600 45.734 45.100 0.056 0.000 0.650 502 G HN 0.520 nan 8.290 nan 0.000 0.529 503 D N -0.247 120.179 120.400 0.043 0.000 2.323 503 D HA 0.554 5.194 4.640 -0.000 0.000 0.218 503 D C 1.113 177.438 176.300 0.042 0.000 0.973 503 D CA 1.266 55.288 54.000 0.037 0.000 0.890 503 D CB -0.075 40.741 40.800 0.028 0.000 1.011 503 D HN 1.434 nan 8.370 nan 0.000 0.499 504 A N 0.301 123.150 122.820 0.049 0.000 2.574 504 A HA 0.594 4.914 4.320 -0.000 0.000 0.297 504 A C -2.935 174.690 177.584 0.069 0.000 1.062 504 A CA -1.308 50.761 52.037 0.054 0.000 0.686 504 A CB 1.581 20.608 19.000 0.045 0.000 1.285 504 A HN -0.096 nan 8.150 nan 0.000 0.403 505 P HA 0.297 nan 4.420 nan 0.000 0.271 505 P C 0.713 178.076 177.300 0.105 0.000 1.218 505 P CA -0.154 63.010 63.100 0.106 0.000 0.780 505 P CB 0.639 32.424 31.700 0.141 0.000 0.901 506 I N 0.700 121.334 120.570 0.107 0.000 2.179 506 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 506 I C 1.065 177.253 176.117 0.119 0.000 1.088 506 I CA 1.421 62.787 61.300 0.110 0.000 1.357 506 I CB -0.208 37.873 38.000 0.135 0.000 1.051 506 I HN 0.204 nan 8.210 nan 0.000 0.409 507 L N 0.537 121.850 121.223 0.149 0.000 2.334 507 L HA 0.328 4.668 4.340 -0.000 0.000 0.273 507 L C -0.123 176.937 176.870 0.318 0.000 1.013 507 L CA -0.708 54.260 54.840 0.213 0.000 0.816 507 L CB 1.298 43.498 42.059 0.236 0.000 1.278 507 L HN 0.066 nan 8.230 nan 0.000 0.431 508 N N 2.286 121.115 118.700 0.215 0.000 2.406 508 N HA 0.040 4.780 4.740 -0.000 0.000 0.251 508 N C 0.523 176.075 175.510 0.069 0.000 1.069 508 N CA 0.114 53.243 53.050 0.132 0.000 0.947 508 N CB 1.335 39.862 38.487 0.068 0.000 1.111 508 N HN 0.602 nan 8.380 nan 0.000 0.497 509 K N 1.932 122.256 120.400 -0.126 0.000 2.209 509 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 509 K C 1.472 177.869 176.600 -0.339 0.000 1.048 509 K CA 1.462 57.350 56.287 -0.665 0.000 0.940 509 K CB 0.162 32.069 32.500 -0.989 0.000 0.729 509 K HN 0.626 nan 8.250 nan 0.000 0.451 510 S N -1.152 114.451 115.700 -0.162 0.000 2.470 510 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 510 S C 1.699 176.273 174.600 -0.043 0.000 1.006 510 S CA 1.064 59.203 58.200 -0.101 0.000 0.934 510 S CB 0.129 63.289 63.200 -0.066 0.000 0.778 510 S HN 0.431 nan 8.310 nan 0.000 0.517 511 T N -1.994 112.555 114.554 -0.008 0.000 2.959 511 T HA 0.375 4.725 4.350 -0.000 0.000 0.254 511 T C 0.898 175.663 174.700 0.109 0.000 1.003 511 T CA -0.211 61.914 62.100 0.042 0.000 0.950 511 T CB -0.002 68.889 68.868 0.039 0.000 1.090 511 T HN 0.386 nan 8.240 nan 0.000 0.503 512 E N 0.428 120.673 120.200 0.075 0.000 2.758 512 E HA 0.516 4.866 4.350 -0.000 0.000 0.215 512 E C 1.730 178.348 176.600 0.031 0.000 0.985 512 E CA 0.065 56.471 56.400 0.009 0.000 1.102 512 E CB 0.619 30.341 29.700 0.037 0.000 1.042 512 E HN 0.498 nan 8.360 nan 0.000 0.480 513 A N 1.860 124.745 122.820 0.107 0.000 1.986 513 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 513 A C 2.023 179.696 177.584 0.148 0.000 1.171 513 A CA 1.759 53.908 52.037 0.187 0.000 0.640 513 A CB -0.817 18.199 19.000 0.028 0.000 0.811 513 A HN 0.482 nan 8.150 nan 0.000 0.451 514 H N -0.664 118.396 119.070 -0.016 0.000 2.491 514 H HA 0.055 4.611 4.556 -0.000 0.000 0.290 514 H C 1.116 176.361 175.328 -0.139 0.000 1.050 514 H CA 1.397 57.364 56.048 -0.134 0.000 1.309 514 H CB -0.335 29.212 29.762 -0.358 0.000 1.392 514 H HN 0.486 nan 8.280 nan 0.000 0.554 515 K N 0.839 120.885 120.400 -0.590 0.000 2.487 515 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 515 K C 2.063 178.652 176.600 -0.018 0.000 1.027 515 K CA -0.067 56.031 56.287 -0.316 0.000 1.054 515 K CB 0.270 32.579 32.500 -0.319 0.000 0.824 515 K HN 0.254 nan 8.250 nan 0.000 0.510 516 L N 0.697 121.983 121.223 0.104 0.000 2.079 516 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 516 L C 1.007 178.078 176.870 0.336 0.000 1.081 516 L CA 1.034 56.007 54.840 0.221 0.000 0.752 516 L CB -0.317 41.830 42.059 0.148 0.000 0.896 516 L HN 0.143 nan 8.230 nan 0.000 0.433 517 L N -2.076 119.312 121.223 0.274 0.000 2.352 517 L HA 0.291 4.631 4.340 -0.000 0.000 0.269 517 L C -0.948 176.122 176.870 0.334 0.000 1.034 517 L CA -0.836 54.203 54.840 0.333 0.000 0.806 517 L CB 1.021 43.246 42.059 0.277 0.000 1.244 517 L HN -0.078 nan 8.230 nan 0.000 0.447 518 W N 1.490 122.680 121.300 -0.183 0.000 2.438 518 W HA 0.455 5.115 4.660 -0.000 0.000 0.324 518 W C -2.085 174.326 176.519 -0.180 0.000 1.119 518 W CA -2.186 54.948 57.345 -0.352 0.000 1.221 518 W CB 0.113 29.250 29.460 -0.538 0.000 1.253 518 W HN 0.144 nan 8.180 nan 0.000 0.555 519 P HA 0.400 nan 4.420 nan 0.000 0.278 519 P C -0.559 176.738 177.300 -0.005 0.000 1.266 519 P CA -0.349 62.524 63.100 -0.378 0.000 0.807 519 P CB 1.496 32.676 31.700 -0.865 0.000 1.094 520 I N -2.840 117.681 120.570 -0.083 0.000 2.707 520 I HA 0.541 4.711 4.170 -0.000 0.000 0.309 520 I C -0.302 175.750 176.117 -0.108 0.000 1.001 520 I CA -1.414 59.795 61.300 -0.152 0.000 1.129 520 I CB 1.205 38.973 38.000 -0.386 0.000 1.308 520 I HN 0.069 nan 8.210 nan 0.000 0.466 521 E N 2.766 122.902 120.200 -0.108 0.000 2.384 521 E HA 0.046 4.395 4.350 -0.000 0.000 0.266 521 E C 0.636 177.198 176.600 -0.064 0.000 1.012 521 E CA -0.157 56.202 56.400 -0.069 0.000 0.901 521 E CB 0.865 30.526 29.700 -0.065 0.000 0.967 521 E HN 0.582 nan 8.360 nan 0.000 0.435 522 K N 1.989 122.364 120.400 -0.042 0.000 2.074 522 K HA -0.149 4.170 4.320 -0.000 0.000 0.209 522 K C 0.595 177.174 176.600 -0.035 0.000 1.048 522 K CA 1.565 57.834 56.287 -0.029 0.000 0.926 522 K CB -0.282 32.207 32.500 -0.018 0.000 0.713 522 K HN 0.797 nan 8.250 nan 0.000 0.444 526 N N 0.813 119.490 118.700 -0.038 0.000 2.120 526 N HA -0.156 4.583 4.740 -0.000 0.000 0.188 526 N C 1.589 177.080 175.510 -0.031 0.000 1.024 526 N CA 1.662 54.697 53.050 -0.025 0.000 0.852 526 N CB -0.134 38.344 38.487 -0.015 0.000 1.003 526 N HN 0.033 nan 8.380 nan 0.000 0.424 527 K N 0.298 120.667 120.400 -0.052 0.000 2.167 527 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 527 K C -0.040 176.460 176.600 -0.167 0.000 1.052 527 K CA 0.654 56.907 56.287 -0.056 0.000 0.956 527 K CB -0.214 32.259 32.500 -0.045 0.000 0.735 527 K HN 0.179 nan 8.250 nan 0.000 0.451 528 D N -0.019 120.230 120.400 -0.252 0.000 2.462 528 D HA 0.293 4.933 4.640 -0.000 0.000 0.249 528 D C -2.127 174.033 176.300 -0.234 0.000 1.117 528 D CA -2.421 51.294 54.000 -0.474 0.000 0.900 528 D CB 1.768 42.279 40.800 -0.482 0.000 1.039 528 D HN 0.104 nan 8.370 nan 0.000 0.516 529 P HA 0.017 nan 4.420 nan 0.000 0.234 529 P C 1.011 178.300 177.300 -0.018 0.000 1.167 529 P CA 0.251 63.331 63.100 -0.033 0.000 0.763 529 P CB 0.297 32.014 31.700 0.028 0.000 0.835 530 A N -0.082 122.714 122.820 -0.040 0.000 1.969 530 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 530 A C 1.341 178.917 177.584 -0.013 0.000 1.169 530 A CA 0.603 52.633 52.037 -0.013 0.000 0.635 530 A CB -1.002 17.994 19.000 -0.008 0.000 0.810 530 A HN 0.175 nan 8.150 nan 0.000 0.445 531 L N 0.776 121.981 121.223 -0.030 0.000 2.349 531 L HA 0.267 4.607 4.340 -0.000 0.000 0.275 531 L C 0.033 176.917 176.870 0.022 0.000 1.115 531 L CA -0.189 54.658 54.840 0.012 0.000 0.820 531 L CB 0.852 42.921 42.059 0.017 0.000 1.135 531 L HN 0.352 nan 8.230 nan 0.000 0.445 532 E N 1.319 121.550 120.200 0.051 0.000 2.221 532 E HA 0.259 4.609 4.350 -0.000 0.000 0.268 532 E C -0.888 175.755 176.600 0.073 0.000 0.933 532 E CA -0.985 55.448 56.400 0.056 0.000 0.809 532 E CB 1.902 31.639 29.700 0.061 0.000 1.190 532 E HN 0.342 nan 8.360 nan 0.000 0.406 533 Q N 0.874 120.716 119.800 0.070 0.000 2.428 533 Q HA 0.014 4.354 4.340 -0.000 0.000 0.276 533 Q C -0.754 175.334 176.000 0.147 0.000 1.059 533 Q CA 0.586 56.443 55.803 0.089 0.000 0.923 533 Q CB 0.489 29.288 28.738 0.102 0.000 1.283 533 Q HN 0.411 nan 8.270 nan 0.000 0.447 534 T N 6.270 120.932 114.554 0.181 0.000 2.946 534 T HA 0.161 4.511 4.350 -0.000 0.000 0.311 534 T C -2.223 172.683 174.700 0.345 0.000 1.063 534 T CA -0.708 61.559 62.100 0.277 0.000 1.139 534 T CB 0.177 69.238 68.868 0.322 0.000 0.994 534 T HN 0.558 nan 8.240 nan 0.000 0.547 535 P HA 0.171 nan 4.420 nan 0.000 0.265 535 P C 1.110 178.527 177.300 0.196 0.000 1.187 535 P CA 0.918 64.137 63.100 0.198 0.000 0.766 535 P CB 0.202 31.992 31.700 0.150 0.000 0.820 536 G N 0.907 109.757 108.800 0.083 0.000 2.253 536 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 536 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 536 G C -0.073 174.646 174.900 -0.302 0.000 0.998 536 G CA -0.306 44.742 45.100 -0.086 0.000 0.621 536 G HN 0.446 nan 8.290 nan 0.000 0.524 537 Y N 1.794 122.079 120.300 -0.025 0.000 2.326 537 Y HA 0.522 5.072 4.550 -0.000 0.000 0.333 537 Y C 1.393 177.272 175.900 -0.036 0.000 1.240 537 Y CA -0.264 57.823 58.100 -0.023 0.000 1.365 537 Y CB 0.617 39.153 38.460 0.127 0.000 1.289 537 Y HN -0.044 nan 8.280 nan 0.000 0.548 538 K N 0.000 120.474 120.400 0.123 0.000 2.780 538 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 538 K CA 0.000 56.333 56.287 0.076 0.000 0.838 538 K CB 0.000 32.535 32.500 0.058 0.000 1.064 538 K HN 0.000 nan 8.250 nan 0.000 0.543