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_B DATA FIRST_RESID 41 DATA SEQUENCE YWKTEAQATA YIDGIHKHLR DAAWQHTITF GELRGGRFIT GASSDGXGVS DATA SEQUENCE NGDIILQNFD ETHTGVSKFG DLFGRITNLN LFIARVTDAT YLSDEXKNFY DATA SEQUENCE LGEVYGLRAF YYFDLYRIYG GVPLRLTXXX XXXXXXXXKL 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 0.000 175.769 175.900 -0.219 0.000 1.272 41 Y CA 0.000 57.953 58.100 -0.244 0.000 1.940 41 Y CB 0.000 38.221 38.460 -0.398 0.000 1.050 42 W N 1.802 123.049 121.300 -0.088 0.000 2.509 42 W HA 0.674 5.333 4.660 -0.001 0.000 0.351 42 W C 0.298 176.578 176.519 -0.399 0.000 1.107 42 W CA -0.602 56.615 57.345 -0.214 0.000 1.264 42 W CB 1.791 31.113 29.460 -0.231 0.000 1.312 42 W HN 0.057 nan 8.180 nan 0.000 0.608 43 K N 0.272 120.512 120.400 -0.267 0.000 2.464 43 K HA 0.096 4.415 4.320 -0.001 0.000 0.206 43 K C 0.550 176.764 176.600 -0.643 0.000 1.186 43 K CA 0.464 56.522 56.287 -0.381 0.000 0.990 43 K CB 0.833 33.256 32.500 -0.129 0.000 1.003 43 K HN 0.503 nan 8.250 nan 0.000 0.562 44 T N -2.123 112.006 114.554 -0.709 0.000 2.903 44 T HA 0.260 4.609 4.350 -0.001 0.000 0.299 44 T C 0.913 175.456 174.700 -0.262 0.000 1.093 44 T CA -0.723 61.138 62.100 -0.399 0.000 1.002 44 T CB 2.856 71.614 68.868 -0.183 0.000 1.127 44 T HN -0.083 nan 8.240 nan 0.000 0.488 45 E N 1.310 121.535 120.200 0.042 0.000 2.085 45 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 45 E C 2.181 178.791 176.600 0.018 0.000 0.994 45 E CA 1.848 58.330 56.400 0.135 0.000 0.801 45 E CB -0.657 29.098 29.700 0.093 0.000 0.743 45 E HN 0.833 nan 8.360 nan 0.000 0.453 46 A N 1.059 123.852 122.820 -0.046 0.000 1.927 46 A HA -0.286 4.033 4.320 -0.001 0.000 0.220 46 A C 2.188 179.688 177.584 -0.140 0.000 1.185 46 A CA 2.149 54.144 52.037 -0.071 0.000 0.639 46 A CB -0.635 18.326 19.000 -0.065 0.000 0.820 46 A HN 0.430 nan 8.150 nan 0.000 0.451 47 Q N -0.984 118.658 119.800 -0.263 0.000 2.049 47 Q HA 0.032 4.371 4.340 -0.001 0.000 0.198 47 Q C 2.502 178.071 176.000 -0.718 0.000 0.971 47 Q CA 1.164 56.660 55.803 -0.511 0.000 0.833 47 Q CB -0.374 27.914 28.738 -0.751 0.000 0.896 47 Q HN 0.670 nan 8.270 nan 0.000 0.434 48 A N 0.660 123.144 122.820 -0.560 0.000 1.883 48 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 48 A C 2.260 179.829 177.584 -0.025 0.000 1.186 48 A CA 1.994 53.873 52.037 -0.265 0.000 0.624 48 A CB -1.006 18.119 19.000 0.208 0.000 0.822 48 A HN 0.313 nan 8.150 nan 0.000 0.444 49 T N 0.116 114.675 114.554 0.008 0.000 2.788 49 T HA 0.012 4.361 4.350 -0.001 0.000 0.268 49 T C 2.196 176.854 174.700 -0.070 0.000 1.044 49 T CA 1.466 63.552 62.100 -0.024 0.000 1.139 49 T CB -0.407 68.504 68.868 0.072 0.000 0.867 49 T HN 0.604 nan 8.240 nan 0.000 0.454 50 A N 0.204 122.981 122.820 -0.072 0.000 1.902 50 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 50 A C 2.078 179.645 177.584 -0.029 0.000 1.181 50 A CA 1.400 53.407 52.037 -0.050 0.000 0.623 50 A CB -0.983 17.978 19.000 -0.066 0.000 0.818 50 A HN 0.577 nan 8.150 nan 0.000 0.443 51 Y N 0.085 120.289 120.300 -0.160 0.000 2.242 51 Y HA -0.149 4.400 4.550 -0.001 0.000 0.291 51 Y C 2.178 178.024 175.900 -0.091 0.000 1.137 51 Y CA 1.373 59.433 58.100 -0.067 0.000 1.181 51 Y CB 0.018 38.468 38.460 -0.016 0.000 0.989 51 Y HN 0.217 nan 8.280 nan 0.000 0.527 52 I N 0.238 120.772 120.570 -0.060 0.000 2.208 52 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 52 I C 2.294 178.471 176.117 0.100 0.000 1.097 52 I CA 1.793 62.986 61.300 -0.178 0.000 1.363 52 I CB -1.118 36.571 38.000 -0.519 0.000 1.051 52 I HN 0.368 nan 8.210 nan 0.000 0.413 53 D N 0.907 121.356 120.400 0.080 0.000 2.123 53 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 53 D C 2.142 178.462 176.300 0.034 0.000 0.992 53 D CA 1.662 55.742 54.000 0.133 0.000 0.833 53 D CB 0.006 40.858 40.800 0.086 0.000 0.954 53 D HN 0.343 nan 8.370 nan 0.000 0.455 54 G N 1.166 109.920 108.800 -0.076 0.000 2.446 54 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 54 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 54 G C 2.012 176.821 174.900 -0.152 0.000 1.168 54 G CA 0.723 45.718 45.100 -0.175 0.000 0.771 54 G HN 0.355 nan 8.290 nan 0.000 0.551 55 I N 0.152 120.621 120.570 -0.167 0.000 2.194 55 I HA -0.242 3.927 4.170 -0.001 0.000 0.246 55 I C 2.563 178.602 176.117 -0.130 0.000 1.093 55 I CA 1.444 62.668 61.300 -0.127 0.000 1.355 55 I CB -0.284 37.602 38.000 -0.189 0.000 1.046 55 I HN 0.192 nan 8.210 nan 0.000 0.413 56 H N 0.485 119.505 119.070 -0.082 0.000 2.389 56 H HA -0.092 4.463 4.556 -0.001 0.000 0.299 56 H C 2.149 177.407 175.328 -0.117 0.000 1.081 56 H CA 1.211 57.190 56.048 -0.115 0.000 1.345 56 H CB -0.018 29.599 29.762 -0.242 0.000 1.393 56 H HN 0.214 nan 8.280 nan 0.000 0.520 57 K N -0.661 119.736 120.400 -0.005 0.000 2.155 57 K HA -0.112 4.207 4.320 -0.001 0.000 0.203 57 K C 1.790 178.405 176.600 0.026 0.000 1.052 57 K CA 0.891 57.151 56.287 -0.045 0.000 0.948 57 K CB -0.047 32.415 32.500 -0.063 0.000 0.728 57 K HN 0.521 nan 8.250 nan 0.000 0.448 58 H N 0.110 119.140 119.070 -0.067 0.000 2.423 58 H HA -0.069 4.486 4.556 -0.001 0.000 0.297 58 H C 2.124 177.476 175.328 0.040 0.000 1.075 58 H CA 0.609 56.638 56.048 -0.033 0.000 1.342 58 H CB 0.333 30.059 29.762 -0.060 0.000 1.395 58 H HN 0.031 nan 8.280 nan 0.000 0.530 59 L N 1.079 122.377 121.223 0.125 0.000 2.056 59 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 59 L C 2.595 179.516 176.870 0.086 0.000 1.078 59 L CA 1.371 56.282 54.840 0.118 0.000 0.749 59 L CB -0.544 41.485 42.059 -0.050 0.000 0.901 59 L HN 0.097 nan 8.230 nan 0.000 0.433 60 R N -0.314 120.166 120.500 -0.034 0.000 2.113 60 R HA -0.225 4.114 4.340 -0.001 0.000 0.244 60 R C 1.704 178.000 176.300 -0.008 0.000 1.142 60 R CA 2.247 58.251 56.100 -0.161 0.000 0.953 60 R CB -0.555 29.530 30.300 -0.357 0.000 0.860 60 R HN 0.439 nan 8.270 nan 0.000 0.438 61 D N -0.204 120.228 120.400 0.053 0.000 2.264 61 D HA -0.090 4.549 4.640 -0.001 0.000 0.208 61 D C 1.196 177.576 176.300 0.134 0.000 0.966 61 D CA 1.268 55.332 54.000 0.107 0.000 0.864 61 D CB 0.042 40.917 40.800 0.124 0.000 0.933 61 D HN 0.429 nan 8.370 nan 0.000 0.499 62 A N 0.107 123.024 122.820 0.160 0.000 2.308 62 A HA 0.436 4.755 4.320 -0.001 0.000 0.217 62 A C 2.083 179.844 177.584 0.294 0.000 1.216 62 A CA 0.694 52.849 52.037 0.197 0.000 0.864 62 A CB 0.031 19.174 19.000 0.238 0.000 0.902 62 A HN 0.137 nan 8.150 nan 0.000 0.499 63 A N -0.296 122.730 122.820 0.344 0.000 1.902 63 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 63 A C 1.982 179.817 177.584 0.419 0.000 1.181 63 A CA 1.337 53.680 52.037 0.511 0.000 0.623 63 A CB -0.791 18.468 19.000 0.431 0.000 0.818 63 A HN 0.857 nan 8.150 nan 0.000 0.443 64 W N 0.696 122.036 121.300 0.066 0.000 2.355 64 W HA -0.222 4.438 4.660 -0.001 0.000 0.309 64 W C 2.160 178.680 176.519 0.001 0.000 1.206 64 W CA 2.126 59.479 57.345 0.013 0.000 1.284 64 W CB -0.476 28.932 29.460 -0.087 0.000 1.145 64 W HN 0.591 nan 8.180 nan 0.000 0.502 65 Q N -0.660 119.207 119.800 0.112 0.000 2.124 65 Q HA -0.315 4.024 4.340 -0.001 0.000 0.202 65 Q C 2.314 178.060 176.000 -0.424 0.000 0.977 65 Q CA 2.157 57.807 55.803 -0.255 0.000 0.850 65 Q CB -0.625 27.923 28.738 -0.318 0.000 0.901 65 Q HN 0.362 nan 8.270 nan 0.000 0.429 66 H N -0.384 118.595 119.070 -0.151 0.000 2.267 66 H HA -0.084 4.471 4.556 -0.001 0.000 0.297 66 H C 1.746 177.077 175.328 0.004 0.000 1.080 66 H CA 2.592 58.633 56.048 -0.011 0.000 1.278 66 H CB -0.321 29.463 29.762 0.037 0.000 1.365 66 H HN 0.191 nan 8.280 nan 0.000 0.489 67 T N 0.882 115.396 114.554 -0.067 0.000 2.814 67 T HA 0.022 4.371 4.350 -0.001 0.000 0.254 67 T C 2.007 176.577 174.700 -0.217 0.000 1.037 67 T CA 1.201 63.221 62.100 -0.134 0.000 1.143 67 T CB 0.070 69.031 68.868 0.155 0.000 0.866 67 T HN 0.164 nan 8.240 nan 0.000 0.431 68 I N 1.317 121.659 120.570 -0.381 0.000 2.368 68 I HA -0.011 4.159 4.170 -0.001 0.000 0.238 68 I C 2.662 178.554 176.117 -0.376 0.000 1.076 68 I CA 1.261 62.235 61.300 -0.544 0.000 1.397 68 I CB -1.786 35.446 38.000 -1.280 0.000 1.141 68 I HN 0.227 nan 8.210 nan 0.000 0.430 69 T N 2.001 116.325 114.554 -0.383 0.000 2.652 69 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 69 T C 1.823 176.537 174.700 0.024 0.000 1.039 69 T CA 1.657 63.665 62.100 -0.152 0.000 1.153 69 T CB -0.342 68.413 68.868 -0.187 0.000 0.863 69 T HN 0.016 nan 8.240 nan 0.000 0.428 70 F N 1.234 121.080 119.950 -0.173 0.000 2.187 70 F HA 0.275 4.801 4.527 -0.001 0.000 0.295 70 F C 2.725 178.237 175.800 -0.481 0.000 1.091 70 F CA 0.298 58.122 58.000 -0.294 0.000 1.308 70 F CB -1.392 37.508 39.000 -0.167 0.000 1.030 70 F HN 0.253 nan 8.300 nan 0.000 0.487 71 G N -1.035 107.631 108.800 -0.223 0.000 2.453 71 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.215 71 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.215 71 G C 1.614 176.427 174.900 -0.145 0.000 1.147 71 G CA 0.320 45.186 45.100 -0.390 0.000 0.802 71 G HN 0.202 nan 8.290 nan 0.000 0.535 72 E N 0.023 120.208 120.200 -0.026 0.000 2.175 72 E HA 0.194 4.543 4.350 -0.001 0.000 0.195 72 E C 2.685 179.451 176.600 0.277 0.000 0.934 72 E CA -0.153 56.365 56.400 0.196 0.000 0.870 72 E CB -0.112 29.763 29.700 0.291 0.000 0.838 72 E HN 0.303 nan 8.360 nan 0.000 0.474 73 L N 0.763 121.996 121.223 0.016 0.000 2.083 73 L HA -0.092 4.247 4.340 -0.001 0.000 0.209 73 L C 2.273 179.132 176.870 -0.019 0.000 1.083 73 L CA 1.105 55.853 54.840 -0.153 0.000 0.752 73 L CB -0.278 41.633 42.059 -0.247 0.000 0.899 73 L HN -0.046 nan 8.230 nan 0.000 0.433 74 R N -0.031 120.396 120.500 -0.121 0.000 2.319 74 R HA 0.034 4.373 4.340 -0.001 0.000 0.204 74 R C 1.830 178.181 176.300 0.084 0.000 0.954 74 R CA 0.423 56.364 56.100 -0.266 0.000 1.066 74 R CB -0.139 29.499 30.300 -1.104 0.000 0.991 74 R HN 0.301 nan 8.270 nan 0.000 0.486 75 G N 0.040 108.999 108.800 0.266 0.000 2.848 75 G HA2 0.051 4.010 3.960 -0.001 0.000 0.208 75 G HA3 0.051 4.010 3.960 -0.001 0.000 0.208 75 G C 0.961 176.021 174.900 0.266 0.000 1.152 75 G CA 0.406 45.708 45.100 0.337 0.000 0.789 75 G HN 0.410 nan 8.290 nan 0.000 0.531 76 G N 0.744 109.684 108.800 0.234 0.000 2.143 76 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.248 76 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.248 76 G C 0.964 175.956 174.900 0.153 0.000 0.991 76 G CA 0.625 45.830 45.100 0.175 0.000 0.689 76 G HN 0.955 nan 8.290 nan 0.000 0.522 77 R N -1.444 119.158 120.500 0.170 0.000 2.600 77 R HA 0.542 4.881 4.340 -0.001 0.000 0.392 77 R C -0.098 176.172 176.300 -0.051 0.000 1.032 77 R CA -0.632 55.518 56.100 0.083 0.000 1.139 77 R CB 0.191 30.552 30.300 0.103 0.000 1.400 77 R HN 0.186 nan 8.270 nan 0.000 0.566 78 F N 2.038 122.028 119.950 0.067 0.000 2.397 78 F HA 0.379 4.905 4.527 -0.001 0.000 0.331 78 F C 0.815 176.590 175.800 -0.040 0.000 1.090 78 F CA -1.677 56.302 58.000 -0.035 0.000 1.065 78 F CB 1.042 39.985 39.000 -0.094 0.000 1.184 78 F HN -0.055 nan 8.300 nan 0.000 0.499 79 I N -0.217 120.425 120.570 0.120 0.000 2.764 79 I HA 0.621 4.790 4.170 -0.001 0.000 0.294 79 I C 0.213 176.332 176.117 0.003 0.000 1.045 79 I CA -0.075 61.244 61.300 0.032 0.000 1.340 79 I CB 0.807 38.796 38.000 -0.019 0.000 1.436 79 I HN 0.618 nan 8.210 nan 0.000 0.567 80 T N 1.132 115.665 114.554 -0.034 0.000 2.910 80 T HA 0.887 5.236 4.350 -0.001 0.000 0.287 80 T C 0.394 175.050 174.700 -0.073 0.000 1.050 80 T CA -0.258 61.800 62.100 -0.070 0.000 1.011 80 T CB 0.884 69.709 68.868 -0.072 0.000 1.195 80 T HN 2.053 nan 8.240 nan 0.000 0.540 81 G N 0.722 109.471 108.800 -0.084 0.000 2.498 81 G HA2 0.274 4.234 3.960 -0.001 0.000 0.251 81 G HA3 0.274 4.234 3.960 -0.001 0.000 0.251 81 G C 0.141 174.994 174.900 -0.078 0.000 1.170 81 G CA 0.015 45.071 45.100 -0.073 0.000 0.944 81 G HN 1.836 nan 8.290 nan 0.000 0.567 82 A N 0.177 122.960 122.820 -0.062 0.000 2.328 82 A HA 0.772 5.091 4.320 -0.001 0.000 0.284 82 A C 0.988 178.539 177.584 -0.054 0.000 1.160 82 A CA 1.172 53.177 52.037 -0.054 0.000 0.818 82 A CB 0.377 19.358 19.000 -0.032 0.000 1.087 82 A HN 2.401 nan 8.150 nan 0.000 0.504 83 S N 2.347 118.016 115.700 -0.053 0.000 2.596 83 S HA 0.125 4.594 4.470 -0.001 0.000 0.260 83 S C 1.192 175.793 174.600 0.002 0.000 1.336 83 S CA 0.221 58.396 58.200 -0.041 0.000 0.993 83 S CB 0.617 63.798 63.200 -0.033 0.000 0.923 83 S HN 0.708 nan 8.310 nan 0.000 0.567 84 S N 0.504 116.211 115.700 0.011 0.000 2.383 84 S HA -0.154 4.315 4.470 -0.001 0.000 0.229 84 S C 1.337 176.061 174.600 0.206 0.000 1.030 84 S CA 1.704 59.986 58.200 0.138 0.000 1.002 84 S CB -0.729 62.547 63.200 0.128 0.000 0.829 84 S HN 0.897 nan 8.310 nan 0.000 0.467 85 D N 0.439 120.923 120.400 0.141 0.000 2.348 85 D HA 0.229 4.868 4.640 -0.001 0.000 0.216 85 D C 0.878 177.213 176.300 0.060 0.000 0.970 85 D CA 0.966 55.029 54.000 0.104 0.000 0.889 85 D CB -0.075 40.808 40.800 0.138 0.000 0.912 85 D HN 0.463 nan 8.370 nan 0.000 0.524 89 V N 0.088 119.891 119.914 -0.185 0.000 2.953 89 V HA 0.834 4.954 4.120 -0.001 0.000 0.304 89 V C 0.685 176.574 176.094 -0.341 0.000 1.073 89 V CA -0.484 61.636 62.300 -0.299 0.000 1.064 89 V CB 1.342 32.979 31.823 -0.309 0.000 1.047 89 V HN 0.755 nan 8.190 nan 0.000 0.478 90 S N 1.363 116.737 115.700 -0.544 0.000 2.652 90 S HA 0.359 4.828 4.470 -0.001 0.000 0.270 90 S C 0.513 174.903 174.600 -0.350 0.000 1.243 90 S CA 0.035 57.973 58.200 -0.436 0.000 0.999 90 S CB 0.313 63.227 63.200 -0.477 0.000 0.973 90 S HN 1.081 nan 8.310 nan 0.000 0.544 91 N N -0.012 118.579 118.700 -0.182 0.000 2.721 91 N HA -0.190 4.549 4.740 -0.001 0.000 0.249 91 N C 0.953 176.354 175.510 -0.182 0.000 1.072 91 N CA 0.395 53.369 53.050 -0.126 0.000 0.710 91 N CB -1.105 37.366 38.487 -0.026 0.000 0.993 91 N HN 0.771 nan 8.380 nan 0.000 0.547 92 G N 0.435 109.124 108.800 -0.186 0.000 2.442 92 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.219 92 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.219 92 G C 1.164 175.947 174.900 -0.194 0.000 1.141 92 G CA 1.252 46.247 45.100 -0.176 0.000 0.763 92 G HN 0.396 nan 8.290 nan 0.000 0.554 93 D N 0.661 120.934 120.400 -0.211 0.000 2.123 93 D HA -0.102 4.537 4.640 -0.001 0.000 0.196 93 D C 2.541 178.548 176.300 -0.488 0.000 0.992 93 D CA 0.657 54.474 54.000 -0.304 0.000 0.833 93 D CB -0.136 40.507 40.800 -0.261 0.000 0.954 93 D HN 0.379 nan 8.370 nan 0.000 0.455 94 I N 0.773 121.066 120.570 -0.462 0.000 2.179 94 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 94 I C 2.462 178.397 176.117 -0.304 0.000 1.088 94 I CA 0.746 61.747 61.300 -0.498 0.000 1.357 94 I CB -0.152 37.706 38.000 -0.238 0.000 1.051 94 I HN -0.052 nan 8.210 nan 0.000 0.409 95 I N 0.442 120.876 120.570 -0.227 0.000 2.286 95 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 95 I C 2.066 178.121 176.117 -0.103 0.000 1.115 95 I CA 1.447 62.664 61.300 -0.137 0.000 1.392 95 I CB -0.199 37.730 38.000 -0.119 0.000 1.065 95 I HN 0.214 nan 8.210 nan 0.000 0.418 96 L N 0.617 121.753 121.223 -0.145 0.000 2.599 96 L HA 0.003 4.342 4.340 -0.001 0.000 0.230 96 L C 0.532 177.334 176.870 -0.113 0.000 1.141 96 L CA 0.113 54.885 54.840 -0.113 0.000 0.877 96 L CB -0.186 41.797 42.059 -0.128 0.000 1.009 96 L HN 0.358 nan 8.230 nan 0.000 0.447 97 Q N -1.299 118.418 119.800 -0.138 0.000 2.494 97 Q HA -0.199 4.140 4.340 -0.001 0.000 0.266 97 Q C -0.523 175.454 176.000 -0.037 0.000 1.053 97 Q CA 0.518 56.312 55.803 -0.014 0.000 1.029 97 Q CB -2.399 26.350 28.738 0.019 0.000 1.423 97 Q HN 0.454 nan 8.270 nan 0.000 0.516 98 N N 0.688 119.196 118.700 -0.321 0.000 2.448 98 N HA 0.407 5.146 4.740 -0.001 0.000 0.250 98 N C -0.894 174.307 175.510 -0.515 0.000 1.136 98 N CA 0.306 53.156 53.050 -0.334 0.000 0.953 98 N CB -0.046 38.217 38.487 -0.374 0.000 1.251 98 N HN 0.074 nan 8.380 nan 0.000 0.502 99 F N 1.128 121.032 119.950 -0.077 0.000 2.547 99 F HA 0.329 4.855 4.527 -0.001 0.000 0.316 99 F C 0.141 176.061 175.800 0.200 0.000 1.121 99 F CA -0.749 57.256 58.000 0.009 0.000 0.911 99 F CB 1.824 40.812 39.000 -0.020 0.000 1.179 99 F HN 0.340 nan 8.300 nan 0.000 0.443 100 D N -0.681 119.897 120.400 0.297 0.000 2.865 100 D HA 0.121 4.760 4.640 -0.001 0.000 0.343 100 D C 0.027 176.401 176.300 0.123 0.000 1.372 100 D CA -0.698 53.464 54.000 0.269 0.000 0.862 100 D CB 0.187 41.152 40.800 0.274 0.000 1.425 100 D HN 0.485 nan 8.370 nan 0.000 0.501 101 E N -1.044 119.221 120.200 0.110 0.000 2.478 101 E HA -0.069 4.280 4.350 -0.001 0.000 0.198 101 E C 0.575 177.197 176.600 0.036 0.000 1.046 101 E CA 1.323 57.749 56.400 0.044 0.000 0.870 101 E CB -0.428 29.300 29.700 0.048 0.000 0.818 101 E HN 0.486 nan 8.360 nan 0.000 0.527 102 T N -2.808 111.790 114.554 0.073 0.000 3.084 102 T HA 0.166 4.515 4.350 -0.001 0.000 0.270 102 T C -0.352 174.183 174.700 -0.276 0.000 1.008 102 T CA -0.507 61.551 62.100 -0.069 0.000 0.900 102 T CB -0.083 68.730 68.868 -0.092 0.000 1.084 102 T HN 0.162 nan 8.240 nan 0.000 0.538 103 H N 1.352 120.402 119.070 -0.034 0.000 2.761 103 H HA 0.428 4.983 4.556 -0.001 0.000 0.263 103 H C 0.827 176.115 175.328 -0.067 0.000 1.292 103 H CA -0.343 55.646 56.048 -0.099 0.000 1.540 103 H CB 1.097 30.759 29.762 -0.166 0.000 1.569 103 H HN 0.285 nan 8.280 nan 0.000 0.510 104 T N -1.956 112.649 114.554 0.086 0.000 3.054 104 T HA 0.334 4.684 4.350 -0.001 0.000 0.255 104 T C 1.812 176.754 174.700 0.405 0.000 1.035 104 T CA 0.440 62.683 62.100 0.237 0.000 0.941 104 T CB 0.348 69.315 68.868 0.164 0.000 1.026 104 T HN 0.658 nan 8.240 nan 0.000 0.533 105 G N 1.547 110.468 108.800 0.201 0.000 3.444 105 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.222 105 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.222 105 G C 0.253 175.378 174.900 0.374 0.000 1.358 105 G CA 0.797 46.075 45.100 0.297 0.000 0.880 105 G HN 1.665 nan 8.290 nan 0.000 0.555 106 V N -2.061 118.139 119.914 0.476 0.000 3.074 106 V HA 0.946 5.065 4.120 -0.001 0.000 0.314 106 V C 0.096 176.335 176.094 0.242 0.000 1.117 106 V CA 0.179 62.670 62.300 0.319 0.000 1.014 106 V CB 1.820 33.848 31.823 0.341 0.000 1.057 106 V HN 0.870 nan 8.190 nan 0.000 0.438 107 S N 0.810 116.600 115.700 0.150 0.000 2.690 107 S HA 0.581 5.050 4.470 -0.001 0.000 0.291 107 S C -0.268 174.377 174.600 0.075 0.000 1.138 107 S CA -0.800 57.448 58.200 0.080 0.000 1.013 107 S CB 1.063 64.289 63.200 0.043 0.000 1.053 107 S HN 0.925 nan 8.310 nan 0.000 0.539 108 K N 0.723 121.120 120.400 -0.005 0.000 3.148 108 K HA -0.195 4.125 4.320 -0.001 0.000 0.267 108 K C -0.903 175.803 176.600 0.175 0.000 0.996 108 K CA 0.344 56.652 56.287 0.034 0.000 0.737 108 K CB -1.843 30.706 32.500 0.082 0.000 1.308 108 K HN 0.636 nan 8.250 nan 0.000 0.470 109 F N -1.162 118.817 119.950 0.048 0.000 3.093 109 F HA -0.274 4.252 4.527 -0.001 0.000 0.287 109 F C 1.353 177.250 175.800 0.162 0.000 0.882 109 F CA 1.866 59.852 58.000 -0.025 0.000 1.063 109 F CB -2.039 36.948 39.000 -0.021 0.000 1.097 109 F HN 0.620 nan 8.300 nan 0.000 0.604 110 G N -0.239 108.771 108.800 0.349 0.000 2.155 110 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.257 110 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.257 110 G C 0.318 175.291 174.900 0.121 0.000 0.983 110 G CA 0.820 46.087 45.100 0.278 0.000 0.676 110 G HN 0.950 nan 8.290 nan 0.000 0.528 111 D N -1.859 118.609 120.400 0.112 0.000 2.945 111 D HA -0.192 4.448 4.640 -0.001 0.000 0.225 111 D C 1.518 177.760 176.300 -0.097 0.000 1.158 111 D CA 1.521 55.544 54.000 0.038 0.000 0.805 111 D CB -1.213 39.600 40.800 0.023 0.000 1.098 111 D HN 0.600 nan 8.370 nan 0.000 0.426 112 L N -1.038 120.068 121.223 -0.195 0.000 2.446 112 L HA 0.082 4.422 4.340 -0.001 0.000 0.219 112 L C 1.943 178.447 176.870 -0.610 0.000 1.116 112 L CA 0.088 54.632 54.840 -0.492 0.000 0.844 112 L CB -0.272 41.459 42.059 -0.547 0.000 0.970 112 L HN 0.051 nan 8.230 nan 0.000 0.457 113 F N 0.659 120.467 119.950 -0.237 0.000 2.293 113 F HA -0.037 4.489 4.527 -0.001 0.000 0.300 113 F C 2.475 178.170 175.800 -0.174 0.000 1.086 113 F CA 1.177 59.046 58.000 -0.219 0.000 1.375 113 F CB -0.943 37.968 39.000 -0.148 0.000 1.045 113 F HN 0.020 nan 8.300 nan 0.000 0.516 114 G N -0.021 108.778 108.800 -0.001 0.000 2.446 114 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 114 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 114 G C 1.854 176.723 174.900 -0.050 0.000 1.168 114 G CA 0.685 45.790 45.100 0.009 0.000 0.771 114 G HN 0.223 nan 8.290 nan 0.000 0.551 115 R N -0.149 120.180 120.500 -0.285 0.000 2.083 115 R HA 0.035 4.375 4.340 -0.001 0.000 0.237 115 R C 2.612 178.745 176.300 -0.277 0.000 1.137 115 R CA 1.258 57.123 56.100 -0.391 0.000 0.951 115 R CB -0.426 29.336 30.300 -0.896 0.000 0.851 115 R HN 0.379 nan 8.270 nan 0.000 0.434 116 I N 0.107 120.452 120.570 -0.376 0.000 2.226 116 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 116 I C 2.034 178.144 176.117 -0.011 0.000 1.100 116 I CA 1.402 62.577 61.300 -0.208 0.000 1.374 116 I CB -0.335 37.472 38.000 -0.322 0.000 1.057 116 I HN 0.210 nan 8.210 nan 0.000 0.413 117 T N 0.711 115.281 114.554 0.025 0.000 2.759 117 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 117 T C 1.654 176.417 174.700 0.105 0.000 1.042 117 T CA 1.445 63.590 62.100 0.075 0.000 1.140 117 T CB -0.319 68.594 68.868 0.075 0.000 0.864 117 T HN 0.301 nan 8.240 nan 0.000 0.455 118 N N 1.210 119.993 118.700 0.139 0.000 2.188 118 N HA 0.057 4.796 4.740 -0.001 0.000 0.184 118 N C 1.826 177.524 175.510 0.313 0.000 1.018 118 N CA 0.671 53.889 53.050 0.280 0.000 0.858 118 N CB -0.525 38.129 38.487 0.278 0.000 0.989 118 N HN 0.362 nan 8.380 nan 0.000 0.426 119 L N 0.773 122.098 121.223 0.170 0.000 2.046 119 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 119 L C 1.669 178.602 176.870 0.106 0.000 1.077 119 L CA 0.943 55.859 54.840 0.127 0.000 0.747 119 L CB -0.517 41.563 42.059 0.036 0.000 0.896 119 L HN 0.131 nan 8.230 nan 0.000 0.432 120 N N 0.325 119.068 118.700 0.072 0.000 2.149 120 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 120 N C 1.772 177.297 175.510 0.026 0.000 1.019 120 N CA 1.154 54.224 53.050 0.034 0.000 0.857 120 N CB -0.419 38.095 38.487 0.046 0.000 0.997 120 N HN 0.164 nan 8.380 nan 0.000 0.426 121 L N 0.114 121.370 121.223 0.055 0.000 2.027 121 L HA 0.009 4.349 4.340 -0.001 0.000 0.206 121 L C 2.048 178.868 176.870 -0.084 0.000 1.074 121 L CA 1.236 56.055 54.840 -0.035 0.000 0.745 121 L CB -0.964 41.085 42.059 -0.017 0.000 0.898 121 L HN 0.028 nan 8.230 nan 0.000 0.433 122 F N -0.002 119.902 119.950 -0.077 0.000 2.095 122 F HA -0.274 4.252 4.527 -0.001 0.000 0.298 122 F C 2.279 178.065 175.800 -0.024 0.000 1.104 122 F CA 2.052 60.043 58.000 -0.015 0.000 1.232 122 F CB -0.222 38.850 39.000 0.120 0.000 0.987 122 F HN 0.070 nan 8.300 nan 0.000 0.475 123 I N 0.094 120.719 120.570 0.091 0.000 2.163 123 I HA -0.353 3.816 4.170 -0.001 0.000 0.243 123 I C 2.697 178.768 176.117 -0.078 0.000 1.085 123 I CA 1.299 62.582 61.300 -0.028 0.000 1.347 123 I CB -0.970 36.948 38.000 -0.138 0.000 1.044 123 I HN 0.243 nan 8.210 nan 0.000 0.408 124 A N 0.669 123.438 122.820 -0.084 0.000 1.940 124 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 124 A C 2.388 179.886 177.584 -0.144 0.000 1.176 124 A CA 1.713 53.694 52.037 -0.093 0.000 0.631 124 A CB -0.531 18.413 19.000 -0.094 0.000 0.814 124 A HN 0.373 nan 8.150 nan 0.000 0.446 125 R N -1.444 118.916 120.500 -0.232 0.000 2.173 125 R HA 0.109 4.448 4.340 -0.001 0.000 0.208 125 R C 1.586 177.777 176.300 -0.181 0.000 1.035 125 R CA 1.039 56.982 56.100 -0.262 0.000 1.004 125 R CB 0.020 30.019 30.300 -0.502 0.000 0.917 125 R HN 0.400 nan 8.270 nan 0.000 0.462 126 V N -0.186 119.560 119.914 -0.281 0.000 3.431 126 V HA -0.058 4.061 4.120 -0.001 0.000 0.253 126 V C 1.816 177.805 176.094 -0.175 0.000 1.184 126 V CA 1.152 63.277 62.300 -0.291 0.000 1.104 126 V CB 0.486 31.939 31.823 -0.617 0.000 0.799 126 V HN 0.262 nan 8.190 nan 0.000 0.462 127 T N 0.644 115.134 114.554 -0.106 0.000 2.653 127 T HA -0.217 4.132 4.350 -0.001 0.000 0.268 127 T C 1.152 175.840 174.700 -0.019 0.000 1.035 127 T CA 2.005 64.095 62.100 -0.015 0.000 1.154 127 T CB -0.231 68.668 68.868 0.052 0.000 0.862 127 T HN 0.468 nan 8.240 nan 0.000 0.441 128 D N 0.759 121.131 120.400 -0.047 0.000 2.424 128 D HA 0.402 5.041 4.640 -0.001 0.000 0.220 128 D C 0.307 176.553 176.300 -0.090 0.000 1.150 128 D CA -0.103 53.870 54.000 -0.045 0.000 0.831 128 D CB 0.068 40.855 40.800 -0.022 0.000 0.981 128 D HN 0.361 nan 8.370 nan 0.000 0.500 129 A N 0.919 123.632 122.820 -0.178 0.000 2.498 129 A HA 0.254 4.573 4.320 -0.001 0.000 0.239 129 A C 1.467 178.847 177.584 -0.341 0.000 1.068 129 A CA 0.230 52.044 52.037 -0.372 0.000 0.766 129 A CB 0.293 18.823 19.000 -0.783 0.000 1.003 129 A HN 0.174 nan 8.150 nan 0.000 0.497 130 T N -1.398 112.995 114.554 -0.267 0.000 3.054 130 T HA 0.084 4.434 4.350 -0.001 0.000 0.255 130 T C 0.772 175.417 174.700 -0.092 0.000 1.035 130 T CA 0.896 62.923 62.100 -0.123 0.000 0.941 130 T CB -0.408 68.456 68.868 -0.007 0.000 1.026 130 T HN 0.828 nan 8.240 nan 0.000 0.533 131 Y N 0.945 121.257 120.300 0.018 0.000 2.466 131 Y HA 0.675 5.224 4.550 -0.001 0.000 0.272 131 Y C 0.147 176.050 175.900 0.005 0.000 1.169 131 Y CA -1.541 56.568 58.100 0.015 0.000 1.285 131 Y CB -0.448 38.027 38.460 0.025 0.000 1.078 131 Y HN 0.107 nan 8.280 nan 0.000 0.523 132 L N 1.129 122.235 121.223 -0.196 0.000 2.342 132 L HA 0.457 4.796 4.340 -0.001 0.000 0.271 132 L C 0.364 177.185 176.870 -0.083 0.000 1.008 132 L CA -1.419 53.360 54.840 -0.101 0.000 0.818 132 L CB 1.943 43.916 42.059 -0.145 0.000 1.296 132 L HN 0.195 nan 8.230 nan 0.000 0.427 133 S N -0.456 115.210 115.700 -0.057 0.000 2.566 133 S HA -0.023 4.446 4.470 -0.001 0.000 0.280 133 S C 0.547 175.132 174.600 -0.026 0.000 1.343 133 S CA -0.466 57.714 58.200 -0.032 0.000 1.036 133 S CB 0.742 63.932 63.200 -0.017 0.000 0.866 133 S HN 0.621 nan 8.310 nan 0.000 0.526 134 D N 1.451 121.852 120.400 0.001 0.000 2.133 134 D HA -0.044 4.595 4.640 -0.001 0.000 0.195 134 D C 0.795 177.130 176.300 0.058 0.000 0.997 134 D CA 1.478 55.495 54.000 0.028 0.000 0.840 134 D CB -0.426 40.398 40.800 0.039 0.000 0.947 134 D HN 0.729 nan 8.370 nan 0.000 0.452 138 N N 1.077 119.834 118.700 0.096 0.000 2.166 138 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 138 N C 1.499 177.081 175.510 0.121 0.000 1.019 138 N CA 1.396 54.541 53.050 0.159 0.000 0.856 138 N CB -0.305 38.345 38.487 0.271 0.000 0.993 138 N HN 0.176 nan 8.380 nan 0.000 0.426 139 F N 0.834 120.838 119.950 0.090 0.000 2.113 139 F HA -0.166 4.360 4.527 -0.001 0.000 0.297 139 F C 1.914 177.851 175.800 0.228 0.000 1.103 139 F CA 1.169 59.286 58.000 0.196 0.000 1.248 139 F CB -0.275 38.901 39.000 0.293 0.000 0.999 139 F HN -0.055 nan 8.300 nan 0.000 0.475 140 Y N 0.545 120.995 120.300 0.250 0.000 2.181 140 Y HA -0.201 4.348 4.550 -0.001 0.000 0.288 140 Y C 2.424 178.322 175.900 -0.004 0.000 1.146 140 Y CA 1.126 59.322 58.100 0.159 0.000 1.164 140 Y CB -1.334 37.326 38.460 0.334 0.000 0.982 140 Y HN 0.095 nan 8.280 nan 0.000 0.515 141 L N -1.169 120.094 121.223 0.067 0.000 2.093 141 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 141 L C 2.682 179.446 176.870 -0.177 0.000 1.085 141 L CA 1.073 55.831 54.840 -0.136 0.000 0.755 141 L CB -1.101 40.529 42.059 -0.716 0.000 0.904 141 L HN 0.242 nan 8.230 nan 0.000 0.435 142 G N -0.119 108.397 108.800 -0.473 0.000 2.476 142 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 142 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 142 G C 1.419 175.942 174.900 -0.627 0.000 1.164 142 G CA 0.756 45.237 45.100 -1.031 0.000 0.768 142 G HN 0.413 nan 8.290 nan 0.000 0.560 143 E N -0.314 119.676 120.200 -0.350 0.000 2.051 143 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 143 E C 2.749 179.251 176.600 -0.164 0.000 0.991 143 E CA 1.131 57.554 56.400 0.038 0.000 0.799 143 E CB -0.125 29.670 29.700 0.158 0.000 0.748 143 E HN 0.337 nan 8.360 nan 0.000 0.449 144 V N 0.274 120.092 119.914 -0.160 0.000 2.407 144 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 144 V C 1.789 177.777 176.094 -0.176 0.000 1.041 144 V CA 1.397 63.571 62.300 -0.211 0.000 1.040 144 V CB -0.521 31.188 31.823 -0.189 0.000 0.671 144 V HN 0.242 nan 8.190 nan 0.000 0.455 145 Y N 1.507 121.747 120.300 -0.099 0.000 2.165 145 Y HA -0.155 4.394 4.550 -0.001 0.000 0.286 145 Y C 2.569 178.410 175.900 -0.099 0.000 1.155 145 Y CA 1.777 59.850 58.100 -0.046 0.000 1.164 145 Y CB -1.076 37.397 38.460 0.021 0.000 0.978 145 Y HN 0.275 nan 8.280 nan 0.000 0.513 146 G N -0.193 108.602 108.800 -0.007 0.000 2.440 146 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 146 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 146 G C 1.630 176.171 174.900 -0.599 0.000 1.154 146 G CA 1.197 46.190 45.100 -0.179 0.000 0.767 146 G HN 0.372 nan 8.290 nan 0.000 0.552 147 L N -0.505 120.253 121.223 -0.774 0.000 2.156 147 L HA 0.096 4.435 4.340 -0.001 0.000 0.208 147 L C 2.895 179.598 176.870 -0.278 0.000 1.095 147 L CA 0.663 55.035 54.840 -0.781 0.000 0.770 147 L CB -0.266 41.355 42.059 -0.730 0.000 0.914 147 L HN 0.177 nan 8.230 nan 0.000 0.439 148 R N 0.362 120.801 120.500 -0.102 0.000 2.075 148 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 148 R C 2.368 178.772 176.300 0.173 0.000 1.126 148 R CA 1.361 57.520 56.100 0.098 0.000 0.963 148 R CB -0.190 30.165 30.300 0.091 0.000 0.858 148 R HN 0.321 nan 8.270 nan 0.000 0.435 149 A N 0.364 123.234 122.820 0.084 0.000 1.902 149 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 149 A C 1.984 179.613 177.584 0.075 0.000 1.181 149 A CA 1.373 53.462 52.037 0.086 0.000 0.623 149 A CB -0.817 18.204 19.000 0.034 0.000 0.818 149 A HN 0.537 nan 8.150 nan 0.000 0.443 150 F N -0.663 119.168 119.950 -0.200 0.000 2.095 150 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 150 F C 2.123 177.819 175.800 -0.174 0.000 1.104 150 F CA 1.927 59.779 58.000 -0.245 0.000 1.232 150 F CB -0.389 38.248 39.000 -0.606 0.000 0.987 150 F HN 0.289 nan 8.300 nan 0.000 0.475 151 Y N -0.925 119.316 120.300 -0.098 0.000 2.163 151 Y HA -0.211 4.338 4.550 -0.001 0.000 0.288 151 Y C 2.394 178.104 175.900 -0.317 0.000 1.136 151 Y CA 1.846 59.783 58.100 -0.271 0.000 1.147 151 Y CB -1.412 36.870 38.460 -0.296 0.000 0.987 151 Y HN 0.078 nan 8.280 nan 0.000 0.509 152 Y N -1.863 118.445 120.300 0.013 0.000 2.274 152 Y HA -0.266 4.283 4.550 -0.001 0.000 0.290 152 Y C 2.338 178.222 175.900 -0.027 0.000 1.145 152 Y CA 1.263 59.346 58.100 -0.028 0.000 1.203 152 Y CB -0.859 37.597 38.460 -0.007 0.000 0.984 152 Y HN 0.127 nan 8.280 nan 0.000 0.533 153 F N 0.965 120.836 119.950 -0.132 0.000 2.186 153 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 153 F C 1.793 177.347 175.800 -0.411 0.000 1.090 153 F CA 1.434 59.248 58.000 -0.309 0.000 1.307 153 F CB -0.455 38.324 39.000 -0.369 0.000 1.019 153 F HN -0.023 nan 8.300 nan 0.000 0.489 154 D N 0.303 120.435 120.400 -0.446 0.000 2.097 154 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 154 D C 2.510 178.551 176.300 -0.433 0.000 0.984 154 D CA 1.344 55.041 54.000 -0.505 0.000 0.826 154 D CB -0.481 40.197 40.800 -0.203 0.000 0.973 154 D HN 0.291 nan 8.370 nan 0.000 0.460 155 L N -0.310 120.791 121.223 -0.202 0.000 2.046 155 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 155 L C 2.408 179.291 176.870 0.021 0.000 1.077 155 L CA 1.043 55.867 54.840 -0.026 0.000 0.747 155 L CB -0.481 41.577 42.059 -0.002 0.000 0.896 155 L HN 0.111 nan 8.230 nan 0.000 0.432 156 Y N 0.957 121.171 120.300 -0.143 0.000 2.181 156 Y HA -0.229 4.320 4.550 -0.001 0.000 0.288 156 Y C 2.731 178.455 175.900 -0.292 0.000 1.146 156 Y CA 1.518 59.534 58.100 -0.140 0.000 1.164 156 Y CB -0.095 38.298 38.460 -0.112 0.000 0.982 156 Y HN -0.028 nan 8.280 nan 0.000 0.515 157 R N -0.476 119.732 120.500 -0.487 0.000 2.148 157 R HA -0.094 4.245 4.340 -0.001 0.000 0.223 157 R C 1.901 178.022 176.300 -0.298 0.000 1.088 157 R CA 1.262 56.947 56.100 -0.691 0.000 0.985 157 R CB -0.077 29.237 30.300 -1.644 0.000 0.880 157 R HN 0.366 nan 8.270 nan 0.000 0.451 158 I N -0.922 119.372 120.570 -0.460 0.000 2.429 158 I HA -0.134 4.036 4.170 -0.001 0.000 0.247 158 I C 1.330 177.100 176.117 -0.578 0.000 1.099 158 I CA 1.542 62.390 61.300 -0.752 0.000 1.422 158 I CB -0.372 36.669 38.000 -1.597 0.000 1.112 158 I HN 0.100 nan 8.210 nan 0.000 0.430 159 Y N 0.299 120.532 120.300 -0.111 0.000 2.462 159 Y HA 0.395 4.944 4.550 -0.001 0.000 0.253 159 Y C 1.835 177.751 175.900 0.027 0.000 1.095 159 Y CA 0.429 58.559 58.100 0.051 0.000 1.283 159 Y CB -0.156 38.402 38.460 0.163 0.000 1.138 159 Y HN 0.270 nan 8.280 nan 0.000 0.522 160 G N 0.500 109.300 108.800 0.001 0.000 2.609 160 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.288 160 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.288 160 G C 0.764 175.667 174.900 0.004 0.000 1.211 160 G CA -0.323 44.687 45.100 -0.150 0.000 0.963 160 G HN 0.689 nan 8.290 nan 0.000 0.541 161 G N 0.225 109.077 108.800 0.086 0.000 2.442 161 G HA2 0.686 4.645 3.960 -0.001 0.000 0.249 161 G HA3 0.686 4.645 3.960 -0.001 0.000 0.249 161 G C 0.111 175.094 174.900 0.139 0.000 1.263 161 G CA 1.235 46.407 45.100 0.119 0.000 0.846 161 G HN 2.071 nan 8.290 nan 0.000 0.555 162 V N -0.485 119.484 119.914 0.091 0.000 3.206 162 V HA 0.773 4.893 4.120 -0.001 0.000 0.305 162 V C -2.871 173.205 176.094 -0.031 0.000 1.257 162 V CA -2.760 59.518 62.300 -0.037 0.000 1.057 162 V CB 1.882 33.680 31.823 -0.040 0.000 1.075 162 V HN 0.540 nan 8.190 nan 0.000 0.443 163 P HA 0.324 nan 4.420 nan 0.000 0.268 163 P C -0.535 176.793 177.300 0.045 0.000 1.204 163 P CA 0.154 63.166 63.100 -0.146 0.000 0.768 163 P CB 0.332 31.789 31.700 -0.405 0.000 0.842 164 L N 4.463 125.695 121.223 0.014 0.000 2.397 164 L HA 0.247 4.586 4.340 -0.001 0.000 0.263 164 L C 0.863 177.770 176.870 0.063 0.000 1.136 164 L CA -0.186 54.667 54.840 0.022 0.000 1.019 164 L CB -0.150 41.858 42.059 -0.086 0.000 1.352 164 L HN 0.195 nan 8.230 nan 0.000 0.420 165 R N 4.263 124.893 120.500 0.216 0.000 2.220 165 R HA 0.241 4.580 4.340 -0.001 0.000 0.340 165 R C 0.326 176.750 176.300 0.207 0.000 1.076 165 R CA -0.138 56.059 56.100 0.160 0.000 0.920 165 R CB 0.821 31.206 30.300 0.141 0.000 1.062 165 R HN 0.636 nan 8.270 nan 0.000 0.469 166 L N 1.274 122.556 121.223 0.099 0.000 2.858 166 L HA 0.123 4.462 4.340 -0.001 0.000 0.251 166 L C 0.686 177.586 176.870 0.049 0.000 1.149 166 L CA 0.044 54.931 54.840 0.078 0.000 0.955 166 L CB 0.691 42.772 42.059 0.035 0.000 1.289 166 L HN 0.606 nan 8.230 nan 0.000 0.542 180 L N 2.073 123.100 121.223 -0.326 0.000 2.482 180 L HA 0.747 5.086 4.340 -0.001 0.000 0.242 180 L C 0.995 177.623 176.870 -0.404 0.000 1.210 180 L CA 0.153 54.632 54.840 -0.602 0.000 0.819 180 L CB -0.838 40.470 42.059 -1.252 0.000 1.203 180 L HN 1.018 nan 8.230 nan 0.000 0.495 184 R N 1.263 121.775 120.500 0.020 0.000 2.489 184 R HA 0.418 4.758 4.340 -0.001 0.000 0.287 184 R C 0.289 176.606 176.300 0.028 0.000 1.053 184 R CA 0.150 56.261 56.100 0.019 0.000 1.036 184 R CB 0.577 30.922 30.300 0.075 0.000 0.966 184 R HN 0.674 nan 8.270 nan 0.000 0.432 185 S N 1.082 116.793 115.700 0.020 0.000 2.608 185 S HA 0.078 4.547 4.470 -0.001 0.000 0.261 185 S C 0.604 175.237 174.600 0.055 0.000 1.314 185 S CA -0.655 57.563 58.200 0.029 0.000 0.992 185 S CB 0.997 64.204 63.200 0.011 0.000 0.935 185 S HN 0.692 nan 8.310 nan 0.000 0.564 186 T N -0.388 114.201 114.554 0.058 0.000 2.828 186 T HA 0.243 4.592 4.350 -0.001 0.000 0.290 186 T C -2.167 172.597 174.700 0.107 0.000 1.019 186 T CA -1.464 60.682 62.100 0.076 0.000 1.031 186 T CB 0.249 69.158 68.868 0.069 0.000 1.001 186 T HN 0.171 nan 8.240 nan 0.000 0.531 187 P HA -0.075 nan 4.420 nan 0.000 0.215 187 P C 1.526 179.004 177.300 0.297 0.000 1.153 187 P CA 1.068 64.292 63.100 0.207 0.000 0.853 187 P CB 0.036 31.801 31.700 0.109 0.000 0.788 188 K N 0.604 121.115 120.400 0.185 0.000 2.097 188 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 188 K C 1.868 178.512 176.600 0.072 0.000 1.049 188 K CA 1.698 58.062 56.287 0.129 0.000 0.933 188 K CB -0.694 31.860 32.500 0.089 0.000 0.717 188 K HN 0.096 nan 8.250 nan 0.000 0.442 189 E N -0.170 120.066 120.200 0.061 0.000 2.072 189 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 189 E C 0.633 177.226 176.600 -0.012 0.000 0.985 189 E CA 0.723 57.133 56.400 0.018 0.000 0.801 189 E CB 0.007 29.715 29.700 0.014 0.000 0.750 189 E HN 0.028 nan 8.360 nan 0.000 0.452 193 Q N 1.709 121.447 119.800 -0.103 0.000 2.046 193 Q HA 0.173 4.512 4.340 -0.001 0.000 0.200 193 Q C 1.990 177.932 176.000 -0.097 0.000 0.975 193 Q CA 1.817 57.550 55.803 -0.116 0.000 0.836 193 Q CB -0.617 27.989 28.738 -0.219 0.000 0.896 193 Q HN 0.664 nan 8.270 nan 0.000 0.428 194 I N 0.193 120.685 120.570 -0.130 0.000 2.163 194 I HA -0.347 3.822 4.170 -0.001 0.000 0.243 194 I C 2.168 178.232 176.117 -0.090 0.000 1.085 194 I CA 1.642 62.881 61.300 -0.103 0.000 1.347 194 I CB -0.248 37.648 38.000 -0.173 0.000 1.044 194 I HN 0.201 nan 8.210 nan 0.000 0.408 195 K N -0.119 120.210 120.400 -0.120 0.000 2.097 195 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 195 K C 2.335 178.940 176.600 0.009 0.000 1.050 195 K CA 1.388 57.640 56.287 -0.059 0.000 0.938 195 K CB -0.209 32.236 32.500 -0.092 0.000 0.718 195 K HN 0.163 nan 8.250 nan 0.000 0.442 196 S N 1.412 117.109 115.700 -0.005 0.000 2.359 196 S HA -0.193 4.276 4.470 -0.001 0.000 0.224 196 S C 1.470 176.085 174.600 0.025 0.000 1.035 196 S CA 1.716 59.921 58.200 0.008 0.000 1.018 196 S CB -0.247 62.959 63.200 0.009 0.000 0.876 196 S HN 0.199 nan 8.310 nan 0.000 0.448 197 D N 1.049 121.490 120.400 0.068 0.000 2.144 197 D HA -0.025 4.614 4.640 -0.001 0.000 0.199 197 D C 1.976 178.340 176.300 0.107 0.000 0.984 197 D CA 0.821 54.918 54.000 0.162 0.000 0.834 197 D CB -0.388 40.532 40.800 0.199 0.000 0.955 197 D HN 0.391 nan 8.370 nan 0.000 0.465 198 L N 0.723 121.985 121.223 0.064 0.000 2.017 198 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 198 L C 2.107 178.999 176.870 0.037 0.000 1.073 198 L CA 0.857 55.734 54.840 0.061 0.000 0.745 198 L CB -0.379 41.707 42.059 0.045 0.000 0.894 198 L HN -0.016 nan 8.230 nan 0.000 0.432 199 N N -0.124 118.586 118.700 0.016 0.000 2.120 199 N HA -0.163 4.577 4.740 -0.001 0.000 0.188 199 N C 1.821 177.290 175.510 -0.069 0.000 1.024 199 N CA 1.040 54.081 53.050 -0.013 0.000 0.852 199 N CB -0.163 38.319 38.487 -0.010 0.000 1.003 199 N HN 0.174 nan 8.380 nan 0.000 0.424 200 K N 1.127 121.445 120.400 -0.137 0.000 2.097 200 K HA 0.018 4.337 4.320 -0.001 0.000 0.206 200 K C 1.239 177.721 176.600 -0.197 0.000 1.049 200 K CA 0.099 56.196 56.287 -0.317 0.000 0.933 200 K CB -0.564 31.541 32.500 -0.658 0.000 0.717 200 K HN 0.116 nan 8.250 nan 0.000 0.442 204 Y N 0.594 120.845 120.300 -0.081 0.000 2.163 204 Y HA -0.101 4.449 4.550 -0.001 0.000 0.288 204 Y C 2.112 178.005 175.900 -0.011 0.000 1.136 204 Y CA 1.516 59.560 58.100 -0.094 0.000 1.147 204 Y CB -0.232 38.113 38.460 -0.192 0.000 0.987 204 Y HN 0.075 nan 8.280 nan 0.000 0.509 205 F N -0.450 119.617 119.950 0.196 0.000 2.216 205 F HA 0.020 4.546 4.527 -0.001 0.000 0.300 205 F C 2.168 178.045 175.800 0.128 0.000 1.085 205 F CA 1.052 59.143 58.000 0.152 0.000 1.326 205 F CB -1.095 37.963 39.000 0.096 0.000 1.027 205 F HN 0.172 nan 8.300 nan 0.000 0.497 206 G N 0.275 109.236 108.800 0.268 0.000 2.651 206 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.315 206 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.315 206 G C 0.458 175.437 174.900 0.131 0.000 1.258 206 G CA 0.474 45.665 45.100 0.152 0.000 1.002 206 G HN 0.331 nan 8.290 nan 0.000 0.551 210 D N 0.030 120.358 120.400 -0.120 0.000 2.493 210 D HA 0.029 4.668 4.640 -0.001 0.000 0.240 210 D C 0.553 176.786 176.300 -0.111 0.000 1.142 210 D CA 0.270 54.202 54.000 -0.113 0.000 0.872 210 D CB 0.416 41.133 40.800 -0.139 0.000 1.173 210 D HN 0.016 nan 8.370 nan 0.000 0.467 211 F N 1.191 121.164 119.950 0.037 0.000 2.615 211 F HA 0.022 4.548 4.527 -0.001 0.000 0.297 211 F C 1.389 177.221 175.800 0.054 0.000 1.124 211 F CA 0.327 58.364 58.000 0.061 0.000 1.451 211 F CB 0.341 39.362 39.000 0.036 0.000 1.103 211 F HN 0.264 nan 8.300 nan 0.000 0.569 212 D N -1.061 119.399 120.400 0.099 0.000 3.060 212 D HA 0.162 4.801 4.640 -0.001 0.000 0.326 212 D C -1.937 174.220 176.300 -0.239 0.000 1.253 212 D CA -1.368 52.622 54.000 -0.016 0.000 0.737 212 D CB 0.404 41.230 40.800 0.043 0.000 1.260 212 D HN -0.100 nan 8.370 nan 0.000 0.542 213 P HA -0.096 nan 4.420 nan 0.000 0.221 213 P C 0.510 177.243 177.300 -0.945 0.000 1.150 213 P CA 0.766 63.377 63.100 -0.815 0.000 0.800 213 P CB 0.075 31.027 31.700 -1.247 0.000 0.787 214 Y N -0.400 119.762 120.300 -0.230 0.000 2.555 214 Y HA 0.278 4.827 4.550 -0.001 0.000 0.259 214 Y C 0.820 176.652 175.900 -0.113 0.000 1.179 214 Y CA -0.888 57.117 58.100 -0.157 0.000 1.230 214 Y CB -0.270 38.098 38.460 -0.154 0.000 1.146 214 Y HN -0.209 nan 8.280 nan 0.000 0.526 215 K N 0.170 120.542 120.400 -0.046 0.000 3.035 215 K HA -0.232 4.087 4.320 -0.001 0.000 0.262 215 K C 0.496 177.101 176.600 0.008 0.000 1.024 215 K CA 0.351 56.631 56.287 -0.012 0.000 0.748 215 K CB -1.229 31.269 32.500 -0.003 0.000 1.247 215 K HN 0.407 nan 8.250 nan 0.000 0.482 216 R N -0.365 120.123 120.500 -0.019 0.000 2.290 216 R HA 0.149 4.488 4.340 -0.001 0.000 0.197 216 R C 1.007 177.382 176.300 0.126 0.000 0.913 216 R CA 0.944 57.032 56.100 -0.020 0.000 1.040 216 R CB 0.871 31.009 30.300 -0.271 0.000 0.992 216 R HN 0.399 nan 8.270 nan 0.000 0.500 217 G N 1.637 110.524 108.800 0.145 0.000 1.968 217 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.183 217 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.183 217 G C -1.114 173.913 174.900 0.210 0.000 1.665 217 G CA -0.919 44.311 45.100 0.217 0.000 1.015 217 G HN 0.003 nan 8.290 nan 0.000 0.624 218 K N 1.844 122.304 120.400 0.100 0.000 2.436 218 K HA 0.303 4.622 4.320 -0.001 0.000 0.282 218 K C 1.054 177.666 176.600 0.021 0.000 1.044 218 K CA 0.311 56.642 56.287 0.073 0.000 1.028 218 K CB 0.074 32.580 32.500 0.009 0.000 0.919 218 K HN 0.552 nan 8.250 nan 0.000 0.474 219 K N 0.821 121.260 120.400 0.065 0.000 3.500 219 K HA -0.176 4.143 4.320 -0.001 0.000 0.313 219 K C 0.522 177.090 176.600 -0.054 0.000 1.338 219 K CA 1.009 57.282 56.287 -0.024 0.000 0.963 219 K CB -1.675 30.663 32.500 -0.269 0.000 1.267 219 K HN 0.572 nan 8.250 nan 0.000 0.448 220 V N -3.326 116.595 119.914 0.011 0.000 3.380 220 V HA 0.307 4.426 4.120 -0.001 0.000 0.307 220 V C 0.121 176.164 176.094 -0.086 0.000 1.434 220 V CA -0.176 62.013 62.300 -0.187 0.000 1.075 220 V CB -0.335 31.339 31.823 -0.248 0.000 0.954 220 V HN 0.173 nan 8.190 nan 0.000 0.444 221 Y N -0.345 120.114 120.300 0.264 0.000 2.468 221 Y HA 0.511 5.060 4.550 -0.001 0.000 0.342 221 Y C 0.074 176.283 175.900 0.515 0.000 1.021 221 Y CA -1.216 57.021 58.100 0.228 0.000 1.079 221 Y CB 1.373 39.875 38.460 0.069 0.000 1.226 221 Y HN 0.264 nan 8.280 nan 0.000 0.460 222 W N 3.812 125.378 121.300 0.442 0.000 2.193 222 W HA 0.302 4.962 4.660 -0.001 0.000 0.338 222 W C -0.322 176.277 176.519 0.132 0.000 1.310 222 W CA 0.660 57.998 57.345 -0.012 0.000 1.243 222 W CB 1.127 30.506 29.460 -0.135 0.000 1.165 222 W HN 0.654 nan 8.180 nan 0.000 0.566 223 S N 3.411 118.885 115.700 -0.377 0.000 2.697 223 S HA 0.268 4.738 4.470 -0.001 0.000 0.289 223 S C 0.673 174.609 174.600 -1.106 0.000 1.149 223 S CA -0.889 56.989 58.200 -0.536 0.000 0.850 223 S CB 2.357 65.384 63.200 -0.288 0.000 1.151 223 S HN 0.623 nan 8.310 nan 0.000 0.491 224 K N 0.237 119.739 120.400 -1.497 0.000 2.063 224 K HA -0.100 4.219 4.320 -0.001 0.000 0.208 224 K C 2.160 178.372 176.600 -0.647 0.000 1.048 224 K CA 1.585 57.191 56.287 -1.135 0.000 0.928 224 K CB -0.897 31.195 32.500 -0.681 0.000 0.713 224 K HN 0.717 nan 8.250 nan 0.000 0.442 225 A N 1.042 123.364 122.820 -0.830 0.000 1.908 225 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 225 A C 2.329 179.534 177.584 -0.632 0.000 1.181 225 A CA 1.977 53.446 52.037 -0.948 0.000 0.627 225 A CB -0.844 17.452 19.000 -1.174 0.000 0.818 225 A HN 0.507 nan 8.150 nan 0.000 0.445 226 A N -1.040 121.345 122.820 -0.725 0.000 1.883 226 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 226 A C 2.315 179.485 177.584 -0.689 0.000 1.186 226 A CA 2.375 53.820 52.037 -0.987 0.000 0.624 226 A CB -1.372 16.436 19.000 -1.987 0.000 0.822 226 A HN 0.433 nan 8.150 nan 0.000 0.444 227 T N 0.058 114.412 114.554 -0.334 0.000 2.720 227 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 227 T C 1.767 176.423 174.700 -0.073 0.000 1.037 227 T CA 1.621 63.803 62.100 0.137 0.000 1.144 227 T CB -0.307 68.772 68.868 0.351 0.000 0.864 227 T HN 0.612 nan 8.240 nan 0.000 0.444 228 E N 0.138 120.234 120.200 -0.173 0.000 2.077 228 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 228 E C 2.549 179.070 176.600 -0.133 0.000 0.989 228 E CA 1.115 57.436 56.400 -0.131 0.000 0.800 228 E CB -0.315 29.374 29.700 -0.018 0.000 0.746 228 E HN 0.486 nan 8.360 nan 0.000 0.452 229 C N 0.738 119.859 119.300 -0.298 0.000 2.432 229 C HA -0.079 4.380 4.460 -0.001 0.000 0.277 229 C C 1.685 176.497 174.990 -0.296 0.000 1.249 229 C CA -0.406 58.373 59.018 -0.399 0.000 1.725 229 C CB -0.883 26.138 27.740 -1.197 0.000 2.028 229 C HN 0.305 nan 8.230 nan 0.000 0.477 233 E N 0.541 120.940 120.200 0.331 0.000 2.051 233 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 233 E C 2.512 179.214 176.600 0.171 0.000 0.991 233 E CA 1.674 58.318 56.400 0.407 0.000 0.799 233 E CB 0.025 30.081 29.700 0.594 0.000 0.748 233 E HN 0.243 nan 8.360 nan 0.000 0.449 234 V N 0.081 119.859 119.914 -0.226 0.000 2.307 234 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 234 V C 1.879 177.864 176.094 -0.182 0.000 1.045 234 V CA 1.724 63.653 62.300 -0.618 0.000 1.024 234 V CB -0.565 30.718 31.823 -0.900 0.000 0.651 234 V HN 0.343 nan 8.190 nan 0.000 0.449 235 Y N -0.799 119.471 120.300 -0.050 0.000 2.314 235 Y HA -0.110 4.439 4.550 -0.001 0.000 0.293 235 Y C 2.134 178.084 175.900 0.084 0.000 1.129 235 Y CA 1.252 59.367 58.100 0.024 0.000 1.201 235 Y CB -0.321 38.154 38.460 0.025 0.000 0.999 235 Y HN 0.175 nan 8.280 nan 0.000 0.541 236 L N -0.416 120.946 121.223 0.232 0.000 2.012 236 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 236 L C 2.283 179.274 176.870 0.201 0.000 1.073 236 L CA 1.800 56.748 54.840 0.179 0.000 0.748 236 L CB -0.962 41.180 42.059 0.138 0.000 0.891 236 L HN 0.467 nan 8.230 nan 0.000 0.431 237 W N 0.600 121.956 121.300 0.094 0.000 2.333 237 W HA -0.289 4.370 4.660 -0.001 0.000 0.316 237 W C 2.372 178.938 176.519 0.079 0.000 1.215 237 W CA 3.056 60.472 57.345 0.118 0.000 1.278 237 W CB -0.912 28.693 29.460 0.241 0.000 1.154 237 W HN 0.484 nan 8.180 nan 0.000 0.486 238 T N -1.751 113.005 114.554 0.336 0.000 3.035 238 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 238 T C 1.897 176.653 174.700 0.094 0.000 1.109 238 T CA 1.442 63.659 62.100 0.195 0.000 1.119 238 T CB -0.521 68.370 68.868 0.040 0.000 0.900 238 T HN 0.002 nan 8.240 nan 0.000 0.503 239 S N 1.600 117.355 115.700 0.092 0.000 2.399 239 S HA 0.012 4.482 4.470 -0.001 0.000 0.231 239 S C 1.892 176.504 174.600 0.021 0.000 1.022 239 S CA 1.073 59.315 58.200 0.069 0.000 0.983 239 S CB -0.125 63.126 63.200 0.086 0.000 0.803 239 S HN 0.637 nan 8.310 nan 0.000 0.480 240 K N -0.203 120.176 120.400 -0.035 0.000 2.435 240 K HA 0.248 4.567 4.320 -0.001 0.000 0.199 240 K C -0.552 175.949 176.600 -0.166 0.000 1.153 240 K CA 0.177 56.408 56.287 -0.093 0.000 0.974 240 K CB 1.115 33.548 32.500 -0.112 0.000 0.997 240 K HN 0.044 nan 8.250 nan 0.000 0.547 241 V N 1.844 121.614 119.914 -0.240 0.000 2.448 241 V HA 0.237 4.356 4.120 -0.001 0.000 0.295 241 V C -0.346 175.735 176.094 -0.023 0.000 1.025 241 V CA -0.784 61.356 62.300 -0.268 0.000 0.859 241 V CB 1.770 33.150 31.823 -0.738 0.000 0.988 241 V HN 0.024 nan 8.190 nan 0.000 0.431 242 T N 3.485 118.049 114.554 0.017 0.000 2.767 242 T HA 0.471 4.820 4.350 -0.001 0.000 0.288 242 T C -0.002 174.767 174.700 0.115 0.000 0.963 242 T CA -0.110 62.041 62.100 0.086 0.000 1.019 242 T CB 0.865 69.768 68.868 0.059 0.000 0.923 242 T HN 0.735 nan 8.240 nan 0.000 0.468 243 T N 3.143 117.790 114.554 0.156 0.000 2.890 243 T HA 0.581 4.930 4.350 -0.001 0.000 0.295 243 T C 1.059 175.809 174.700 0.085 0.000 0.993 243 T CA -0.013 62.144 62.100 0.094 0.000 0.979 243 T CB 1.254 70.102 68.868 -0.033 0.000 0.967 243 T HN 0.911 nan 8.240 nan 0.000 0.441 244 G N 4.495 113.340 108.800 0.074 0.000 2.685 244 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.329 244 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.329 244 G C 0.783 175.732 174.900 0.082 0.000 1.271 244 G CA 0.901 46.047 45.100 0.076 0.000 1.003 244 G HN 0.829 nan 8.290 nan 0.000 0.549 245 D N 1.099 121.550 120.400 0.085 0.000 2.349 245 D HA 0.156 4.795 4.640 -0.001 0.000 0.224 245 D C 0.559 176.918 176.300 0.098 0.000 1.029 245 D CA 0.893 54.942 54.000 0.081 0.000 0.879 245 D CB 0.039 40.881 40.800 0.070 0.000 0.906 245 D HN 0.318 nan 8.370 nan 0.000 0.528 246 D N 0.579 121.061 120.400 0.136 0.000 2.479 246 D HA 0.183 4.822 4.640 -0.001 0.000 0.218 246 D C -0.856 175.536 176.300 0.153 0.000 1.131 246 D CA -0.551 53.550 54.000 0.167 0.000 0.916 246 D CB 0.923 41.898 40.800 0.292 0.000 1.022 246 D HN -0.208 nan 8.370 nan 0.000 0.515 247 V N 2.966 122.942 119.914 0.104 0.000 2.465 247 V HA 0.506 4.625 4.120 -0.001 0.000 0.279 247 V C 0.835 176.974 176.094 0.075 0.000 1.045 247 V CA -1.158 61.190 62.300 0.080 0.000 0.938 247 V CB 1.147 33.004 31.823 0.058 0.000 0.986 247 V HN 0.716 nan 8.190 nan 0.000 0.467 248 A N 4.261 127.118 122.820 0.062 0.000 2.584 248 A HA 0.103 4.422 4.320 -0.001 0.000 0.239 248 A C 0.454 178.064 177.584 0.043 0.000 1.043 248 A CA 0.506 52.570 52.037 0.045 0.000 0.756 248 A CB -0.384 18.623 19.000 0.011 0.000 0.963 248 A HN 0.866 nan 8.150 nan 0.000 0.511 249 N N 3.199 121.929 118.700 0.051 0.000 2.617 249 N HA 0.380 5.119 4.740 -0.001 0.000 0.263 249 N C -2.448 173.099 175.510 0.061 0.000 1.074 249 N CA -2.192 50.890 53.050 0.054 0.000 0.841 249 N CB 1.647 40.170 38.487 0.061 0.000 1.221 249 N HN 0.093 nan 8.380 nan 0.000 0.529 250 P HA -0.078 nan 4.420 nan 0.000 0.221 250 P C 0.916 178.253 177.300 0.063 0.000 1.145 250 P CA 0.952 64.083 63.100 0.052 0.000 0.795 250 P CB 0.262 31.984 31.700 0.036 0.000 0.775 251 A N -0.128 122.730 122.820 0.063 0.000 2.076 251 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 251 A C 1.806 179.445 177.584 0.092 0.000 1.160 251 A CA 1.802 53.878 52.037 0.065 0.000 0.653 251 A CB -1.174 17.862 19.000 0.060 0.000 0.801 251 A HN 0.107 nan 8.150 nan 0.000 0.455 252 D N -0.222 120.259 120.400 0.135 0.000 2.312 252 D HA -0.027 4.612 4.640 -0.001 0.000 0.211 252 D C 1.761 178.167 176.300 0.177 0.000 0.964 252 D CA 0.453 54.592 54.000 0.231 0.000 0.877 252 D CB -0.213 40.771 40.800 0.307 0.000 0.924 252 D HN 0.484 nan 8.370 nan 0.000 0.515 253 L N 0.198 121.490 121.223 0.115 0.000 2.042 253 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 253 L C 2.531 179.435 176.870 0.056 0.000 1.076 253 L CA 1.249 56.141 54.840 0.087 0.000 0.749 253 L CB -0.547 41.553 42.059 0.069 0.000 0.893 253 L HN 0.051 nan 8.230 nan 0.000 0.432 254 T N -0.396 114.179 114.554 0.035 0.000 2.867 254 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 254 T C 1.803 176.480 174.700 -0.037 0.000 1.057 254 T CA 1.070 63.171 62.100 0.002 0.000 1.136 254 T CB -0.115 68.750 68.868 -0.004 0.000 0.874 254 T HN 0.177 nan 8.240 nan 0.000 0.466 255 I N 1.066 121.602 120.570 -0.057 0.000 2.202 255 I HA -0.096 4.073 4.170 -0.001 0.000 0.242 255 I C 2.899 178.983 176.117 -0.056 0.000 1.091 255 I CA 1.125 62.331 61.300 -0.156 0.000 1.368 255 I CB -0.492 37.255 38.000 -0.421 0.000 1.058 255 I HN 0.235 nan 8.210 nan 0.000 0.410 256 A N 0.733 123.570 122.820 0.028 0.000 1.883 256 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 256 A C 2.393 180.011 177.584 0.056 0.000 1.186 256 A CA 2.075 54.172 52.037 0.102 0.000 0.624 256 A CB -0.592 18.490 19.000 0.136 0.000 0.822 256 A HN 0.342 nan 8.150 nan 0.000 0.444 257 K N -1.116 119.295 120.400 0.019 0.000 2.026 257 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 257 K C 2.079 178.668 176.600 -0.018 0.000 1.048 257 K CA 1.865 58.154 56.287 0.004 0.000 0.929 257 K CB -0.334 32.171 32.500 0.009 0.000 0.713 257 K HN 0.468 nan 8.250 nan 0.000 0.439 258 T N 0.411 114.917 114.554 -0.079 0.000 2.746 258 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 258 T C 1.576 176.170 174.700 -0.178 0.000 1.039 258 T CA 1.168 63.173 62.100 -0.159 0.000 1.142 258 T CB -0.319 68.384 68.868 -0.276 0.000 0.866 258 T HN 0.343 nan 8.240 nan 0.000 0.444 259 H N 0.654 119.707 119.070 -0.027 0.000 2.389 259 H HA 0.128 4.683 4.556 -0.001 0.000 0.299 259 H C 2.323 177.661 175.328 0.016 0.000 1.081 259 H CA 0.915 56.957 56.048 -0.009 0.000 1.345 259 H CB -0.301 29.441 29.762 -0.032 0.000 1.393 259 H HN 0.311 nan 8.280 nan 0.000 0.520 260 L N 0.498 121.785 121.223 0.107 0.000 2.109 260 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 260 L C 2.427 179.338 176.870 0.068 0.000 1.086 260 L CA 1.008 55.887 54.840 0.066 0.000 0.760 260 L CB -0.263 41.792 42.059 -0.006 0.000 0.910 260 L HN 0.191 nan 8.230 nan 0.000 0.437 261 E N -0.543 119.692 120.200 0.058 0.000 2.110 261 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 261 E C 2.350 179.005 176.600 0.093 0.000 0.988 261 E CA 1.310 57.758 56.400 0.080 0.000 0.804 261 E CB -0.047 29.690 29.700 0.061 0.000 0.745 261 E HN 0.304 nan 8.360 nan 0.000 0.458 262 S N 0.260 116.009 115.700 0.082 0.000 2.368 262 S HA -0.134 4.335 4.470 -0.001 0.000 0.225 262 S C 2.122 176.872 174.600 0.251 0.000 1.030 262 S CA 0.954 59.225 58.200 0.118 0.000 0.999 262 S CB -0.102 63.167 63.200 0.115 0.000 0.844 262 S HN 0.073 nan 8.310 nan 0.000 0.459 263 V N 2.152 122.210 119.914 0.241 0.000 2.343 263 V HA -0.147 3.972 4.120 -0.001 0.000 0.247 263 V C 2.385 178.628 176.094 0.249 0.000 1.051 263 V CA 1.812 64.257 62.300 0.241 0.000 1.036 263 V CB -0.687 31.165 31.823 0.048 0.000 0.654 263 V HN 0.495 nan 8.190 nan 0.000 0.451 264 L N 0.174 121.501 121.223 0.173 0.000 2.141 264 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 264 L C 2.157 179.130 176.870 0.173 0.000 1.094 264 L CA 1.307 56.249 54.840 0.171 0.000 0.763 264 L CB -0.501 41.683 42.059 0.209 0.000 0.908 264 L HN 0.416 nan 8.230 nan 0.000 0.437 265 N N -0.843 117.946 118.700 0.148 0.000 2.415 265 N HA -0.022 4.717 4.740 -0.001 0.000 0.174 265 N C 1.014 176.540 175.510 0.026 0.000 1.048 265 N CA 0.560 53.662 53.050 0.086 0.000 0.895 265 N CB 0.090 38.611 38.487 0.056 0.000 1.036 265 N HN 0.256 nan 8.380 nan 0.000 0.449 266 N N -0.452 118.232 118.700 -0.025 0.000 2.187 266 N HA 0.114 4.853 4.740 -0.001 0.000 0.212 266 N C -0.336 174.859 175.510 -0.525 0.000 1.152 266 N CA 0.110 52.980 53.050 -0.301 0.000 0.872 266 N CB 0.509 38.717 38.487 -0.465 0.000 1.025 266 N HN 0.249 nan 8.380 nan 0.000 0.514 267 Y N 0.087 120.410 120.300 0.039 0.000 2.717 267 Y HA 0.244 4.793 4.550 -0.001 0.000 0.250 267 Y C 0.012 176.014 175.900 0.171 0.000 1.149 267 Y CA -0.706 57.447 58.100 0.089 0.000 1.211 267 Y CB -0.248 38.291 38.460 0.133 0.000 1.289 267 Y HN -0.112 nan 8.280 nan 0.000 0.552 268 N N 0.353 119.165 118.700 0.186 0.000 2.693 268 N HA -0.218 4.522 4.740 -0.001 0.000 0.249 268 N C -0.957 174.639 175.510 0.142 0.000 1.119 268 N CA 0.387 53.523 53.050 0.143 0.000 0.717 268 N CB -1.272 37.288 38.487 0.121 0.000 1.071 268 N HN 0.267 nan 8.380 nan 0.000 0.555 269 L N 0.086 121.409 121.223 0.167 0.000 2.395 269 L HA 0.398 4.737 4.340 -0.001 0.000 0.269 269 L C 0.737 177.650 176.870 0.071 0.000 1.133 269 L CA 0.264 55.163 54.840 0.099 0.000 0.812 269 L CB 0.968 43.090 42.059 0.105 0.000 1.125 269 L HN 0.112 nan 8.230 nan 0.000 0.452 273 D N 0.025 120.439 120.400 0.024 0.000 2.178 273 D HA -0.085 4.554 4.640 -0.001 0.000 0.202 273 D C 0.238 176.569 176.300 0.052 0.000 0.974 273 D CA 1.545 55.566 54.000 0.035 0.000 0.841 273 D CB 0.391 41.209 40.800 0.030 0.000 0.953 273 D HN 0.458 nan 8.370 nan 0.000 0.478 274 D N -0.746 119.684 120.400 0.050 0.000 2.381 274 D HA -0.011 4.629 4.640 -0.001 0.000 0.235 274 D C 0.575 176.941 176.300 0.110 0.000 1.068 274 D CA -0.645 53.402 54.000 0.079 0.000 0.832 274 D CB 1.082 41.914 40.800 0.054 0.000 1.101 274 D HN -0.139 nan 8.370 nan 0.000 0.515 275 F N 3.761 123.717 119.950 0.010 0.000 2.095 275 F HA -0.247 4.280 4.527 -0.001 0.000 0.298 275 F C 2.391 178.260 175.800 0.115 0.000 1.104 275 F CA 2.242 60.269 58.000 0.046 0.000 1.232 275 F CB -0.117 38.909 39.000 0.045 0.000 0.987 275 F HN 0.445 nan 8.300 nan 0.000 0.475 276 S N -0.444 115.378 115.700 0.204 0.000 2.399 276 S HA -0.232 4.237 4.470 -0.001 0.000 0.231 276 S C 1.856 176.476 174.600 0.034 0.000 1.022 276 S CA 1.070 59.351 58.200 0.134 0.000 0.983 276 S CB -0.701 62.584 63.200 0.142 0.000 0.803 276 S HN 0.531 nan 8.310 nan 0.000 0.480 277 Q N 0.833 120.622 119.800 -0.019 0.000 2.291 277 Q HA 0.032 4.371 4.340 -0.001 0.000 0.205 277 Q C 2.401 178.286 176.000 -0.191 0.000 0.970 277 Q CA 0.992 56.754 55.803 -0.069 0.000 0.876 277 Q CB -0.678 28.032 28.738 -0.046 0.000 0.935 277 Q HN 0.588 nan 8.270 nan 0.000 0.455 278 V N 0.084 119.776 119.914 -0.371 0.000 2.332 278 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 278 V C 1.620 177.231 176.094 -0.806 0.000 1.055 278 V CA 1.799 63.667 62.300 -0.720 0.000 1.038 278 V CB -0.535 30.600 31.823 -1.146 0.000 0.651 278 V HN 0.227 nan 8.190 nan 0.000 0.450 279 F N -1.118 118.703 119.950 -0.216 0.000 2.731 279 F HA 0.324 4.850 4.527 -0.001 0.000 0.298 279 F C 1.098 176.841 175.800 -0.095 0.000 1.106 279 F CA -0.728 57.170 58.000 -0.169 0.000 1.329 279 F CB -0.395 38.475 39.000 -0.216 0.000 1.100 279 F HN 0.090 nan 8.300 nan 0.000 0.592 280 N N 1.995 120.719 118.700 0.040 0.000 2.359 280 N HA -0.062 4.677 4.740 -0.001 0.000 0.261 280 N C 1.078 176.619 175.510 0.052 0.000 1.267 280 N CA 0.635 53.715 53.050 0.050 0.000 0.864 280 N CB 1.079 39.578 38.487 0.020 0.000 1.063 280 N HN 0.226 nan 8.380 nan 0.000 0.474 281 A N 4.706 127.586 122.820 0.100 0.000 2.172 281 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 281 A C 1.333 179.007 177.584 0.150 0.000 1.154 281 A CA 0.962 53.081 52.037 0.137 0.000 0.701 281 A CB -0.062 19.042 19.000 0.173 0.000 0.789 281 A HN 0.641 nan 8.150 nan 0.000 0.465 282 K N -0.339 120.119 120.400 0.097 0.000 2.437 282 K HA 0.123 4.442 4.320 -0.001 0.000 0.205 282 K C -0.041 176.562 176.600 0.005 0.000 1.026 282 K CA 0.072 56.383 56.287 0.039 0.000 1.153 282 K CB -0.052 32.450 32.500 0.004 0.000 0.863 282 K HN 0.382 nan 8.250 nan 0.000 0.502 283 N N 1.250 119.948 118.700 -0.004 0.000 2.536 283 N HA 0.066 4.805 4.740 -0.001 0.000 0.286 283 N C -0.850 174.623 175.510 -0.061 0.000 1.577 283 N CA -0.097 52.931 53.050 -0.037 0.000 0.883 283 N CB 0.430 38.887 38.487 -0.049 0.000 1.390 283 N HN -0.084 nan 8.380 nan 0.000 0.491 284 K N 0.343 120.716 120.400 -0.044 0.000 2.336 284 K HA 0.350 4.670 4.320 -0.001 0.000 0.262 284 K C 0.688 177.230 176.600 -0.096 0.000 0.992 284 K CA 0.586 56.833 56.287 -0.068 0.000 0.927 284 K CB 0.416 32.894 32.500 -0.037 0.000 0.956 284 K HN 0.244 nan 8.250 nan 0.000 0.495 285 A N 0.992 123.731 122.820 -0.136 0.000 2.872 285 A HA -0.238 4.081 4.320 -0.001 0.000 0.273 285 A C 0.013 177.494 177.584 -0.171 0.000 1.442 285 A CA 1.170 53.109 52.037 -0.164 0.000 0.801 285 A CB -2.634 16.291 19.000 -0.124 0.000 1.031 285 A HN 0.956 nan 8.150 nan 0.000 0.582 286 N N -0.407 118.193 118.700 -0.167 0.000 2.317 286 N HA 0.417 5.156 4.740 -0.001 0.000 0.245 286 N C 0.325 175.733 175.510 -0.171 0.000 1.294 286 N CA 0.076 53.036 53.050 -0.149 0.000 0.924 286 N CB 0.336 38.738 38.487 -0.142 0.000 1.186 286 N HN 0.138 nan 8.380 nan 0.000 0.495 287 D N -1.232 119.091 120.400 -0.128 0.000 2.350 287 D HA -0.130 4.510 4.640 -0.001 0.000 0.216 287 D C 1.015 177.248 176.300 -0.111 0.000 0.968 287 D CA 0.833 54.765 54.000 -0.113 0.000 0.894 287 D CB -0.148 40.620 40.800 -0.054 0.000 0.909 287 D HN 0.790 nan 8.370 nan 0.000 0.520 288 E N -0.159 119.965 120.200 -0.126 0.000 2.230 288 E HA 0.006 4.355 4.350 -0.001 0.000 0.192 288 E C 0.470 176.992 176.600 -0.130 0.000 0.987 288 E CA 0.072 56.403 56.400 -0.115 0.000 0.841 288 E CB 0.334 29.955 29.700 -0.132 0.000 0.783 288 E HN 0.191 nan 8.360 nan 0.000 0.481 289 I N 1.305 121.764 120.570 -0.185 0.000 2.474 289 I HA 0.018 4.187 4.170 -0.001 0.000 0.287 289 I C 0.733 176.712 176.117 -0.231 0.000 1.048 289 I CA -0.239 60.947 61.300 -0.190 0.000 1.383 289 I CB 1.126 38.988 38.000 -0.230 0.000 1.412 289 I HN 0.105 nan 8.210 nan 0.000 0.531 290 I N 5.461 125.961 120.570 -0.116 0.000 2.685 290 I HA 0.095 4.264 4.170 -0.001 0.000 0.251 290 I C -0.010 176.116 176.117 0.016 0.000 1.102 290 I CA 0.909 62.169 61.300 -0.066 0.000 1.442 290 I CB 0.215 38.231 38.000 0.026 0.000 1.194 290 I HN 0.391 nan 8.210 nan 0.000 0.448 291 F N 0.683 120.570 119.950 -0.104 0.000 2.588 291 F HA 0.749 5.275 4.527 -0.001 0.000 0.314 291 F C -0.864 174.833 175.800 -0.172 0.000 1.134 291 F CA -1.038 56.879 58.000 -0.139 0.000 0.961 291 F CB 1.170 40.063 39.000 -0.179 0.000 1.239 291 F HN -0.112 nan 8.300 nan 0.000 0.448 292 A N 5.779 127.897 122.820 -1.169 0.000 2.498 292 A HA 0.778 5.097 4.320 -0.001 0.000 0.298 292 A C -1.645 175.192 177.584 -1.245 0.000 1.075 292 A CA -0.735 50.724 52.037 -0.963 0.000 0.714 292 A CB 1.266 19.991 19.000 -0.459 0.000 1.299 292 A HN 0.543 nan 8.150 nan 0.000 0.407 293 I N 1.768 121.785 120.570 -0.921 0.000 2.396 293 I HA 0.229 4.398 4.170 -0.001 0.000 0.289 293 I C 0.634 176.484 176.117 -0.446 0.000 1.056 293 I CA -0.148 60.749 61.300 -0.672 0.000 1.365 293 I CB 0.727 38.416 38.000 -0.519 0.000 1.407 293 I HN 0.704 nan 8.210 nan 0.000 0.509 294 R N 6.523 126.745 120.500 -0.464 0.000 2.267 294 R HA 0.353 4.692 4.340 -0.001 0.000 0.319 294 R C -1.440 174.593 176.300 -0.446 0.000 1.067 294 R CA 0.072 55.979 56.100 -0.321 0.000 0.936 294 R CB -0.064 30.083 30.300 -0.255 0.000 1.006 294 R HN 0.205 nan 8.270 nan 0.000 0.452 295 F N 4.551 124.461 119.950 -0.067 0.000 2.492 295 F HA 0.552 5.078 4.527 -0.001 0.000 0.327 295 F C -0.516 175.262 175.800 -0.036 0.000 1.079 295 F CA -0.991 56.981 58.000 -0.047 0.000 0.967 295 F CB 1.681 40.664 39.000 -0.028 0.000 1.169 295 F HN 0.314 nan 8.300 nan 0.000 0.472 296 L N 2.496 123.812 121.223 0.155 0.000 2.516 296 L HA 0.331 4.671 4.340 -0.001 0.000 0.267 296 L C -0.503 176.413 176.870 0.078 0.000 0.957 296 L CA -0.513 54.377 54.840 0.084 0.000 0.860 296 L CB 1.661 43.744 42.059 0.040 0.000 1.265 296 L HN 0.661 nan 8.230 nan 0.000 0.403 297 E N 3.784 124.028 120.200 0.073 0.000 2.608 297 E HA 0.318 4.667 4.350 -0.001 0.000 0.259 297 E C 1.117 177.753 176.600 0.059 0.000 0.951 297 E CA 1.425 57.862 56.400 0.062 0.000 0.945 297 E CB 0.336 30.113 29.700 0.127 0.000 0.916 297 E HN 1.023 nan 8.360 nan 0.000 0.477 298 G N 3.624 112.450 108.800 0.044 0.000 2.205 298 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.261 298 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.261 298 G C 0.768 175.686 174.900 0.030 0.000 0.980 298 G CA 0.651 45.772 45.100 0.035 0.000 0.632 298 G HN 0.664 nan 8.290 nan 0.000 0.533 299 E N -0.612 119.611 120.200 0.037 0.000 2.419 299 E HA 0.627 4.976 4.350 -0.001 0.000 0.197 299 E C 0.775 177.402 176.600 0.044 0.000 0.920 299 E CA 0.811 57.229 56.400 0.029 0.000 1.085 299 E CB 0.640 30.351 29.700 0.017 0.000 1.084 299 E HN 1.209 nan 8.360 nan 0.000 0.490 300 A N 0.826 123.699 122.820 0.088 0.000 2.513 300 A HA 0.517 4.836 4.320 -0.001 0.000 0.296 300 A C -0.578 177.195 177.584 0.315 0.000 1.052 300 A CA -0.440 51.698 52.037 0.168 0.000 0.714 300 A CB 1.336 20.424 19.000 0.146 0.000 1.279 300 A HN 0.183 nan 8.150 nan 0.000 0.397 301 T N -0.578 114.092 114.554 0.194 0.000 2.907 301 T HA 0.778 5.128 4.350 -0.001 0.000 0.290 301 T C -0.224 174.295 174.700 -0.303 0.000 1.066 301 T CA -0.611 61.488 62.100 -0.001 0.000 1.012 301 T CB 1.441 70.305 68.868 -0.006 0.000 1.184 301 T HN 1.079 nan 8.240 nan 0.000 0.522 302 N N -0.840 117.498 118.700 -0.604 0.000 2.525 302 N HA 0.449 5.189 4.740 -0.001 0.000 0.288 302 N C -0.060 175.218 175.510 -0.387 0.000 1.242 302 N CA -1.097 51.532 53.050 -0.701 0.000 0.905 302 N CB 1.031 38.848 38.487 -1.116 0.000 1.258 302 N HN 0.433 nan 8.380 nan 0.000 0.551 303 S N -0.421 115.037 115.700 -0.404 0.000 2.679 303 S HA 0.102 4.571 4.470 -0.001 0.000 0.233 303 S C 0.462 174.944 174.600 -0.196 0.000 0.951 303 S CA -0.465 57.459 58.200 -0.459 0.000 0.973 303 S CB -0.909 61.721 63.200 -0.951 0.000 0.778 303 S HN 0.442 nan 8.310 nan 0.000 0.477 304 N N 1.955 120.571 118.700 -0.139 0.000 2.443 304 N HA -0.046 4.693 4.740 -0.001 0.000 0.184 304 N C 1.841 177.202 175.510 -0.249 0.000 1.037 304 N CA 0.738 53.773 53.050 -0.025 0.000 0.896 304 N CB -0.505 38.001 38.487 0.033 0.000 0.959 304 N HN 0.545 nan 8.380 nan 0.000 0.442 305 G N 0.205 108.427 108.800 -0.964 0.000 2.479 305 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.220 305 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.220 305 G C 1.494 176.293 174.900 -0.169 0.000 1.115 305 G CA 1.511 46.142 45.100 -0.781 0.000 0.757 305 G HN 0.488 nan 8.290 nan 0.000 0.560 306 T N -2.471 112.076 114.554 -0.012 0.000 3.113 306 T HA 0.088 4.437 4.350 -0.001 0.000 0.263 306 T C 1.482 176.333 174.700 0.252 0.000 1.143 306 T CA 0.282 62.471 62.100 0.147 0.000 1.090 306 T CB -0.325 68.683 68.868 0.233 0.000 0.922 306 T HN 0.117 nan 8.240 nan 0.000 0.521 307 F N 2.347 122.402 119.950 0.175 0.000 2.641 307 F HA 0.305 4.831 4.527 -0.001 0.000 0.302 307 F C 1.913 177.867 175.800 0.257 0.000 1.098 307 F CA -0.326 57.822 58.000 0.245 0.000 1.318 307 F CB -0.012 39.134 39.000 0.243 0.000 1.035 307 F HN 0.381 nan 8.300 nan 0.000 0.551 308 T N -2.092 112.662 114.554 0.333 0.000 2.090 308 T HA 0.411 4.760 4.350 -0.001 0.000 0.179 308 T C -0.512 174.426 174.700 0.397 0.000 0.687 308 T CA 0.052 62.350 62.100 0.330 0.000 1.523 308 T CB 0.256 69.155 68.868 0.051 0.000 3.135 308 T HN 0.061 nan 8.240 nan 0.000 0.403 309 Y N -0.938 119.467 120.300 0.174 0.000 2.624 309 Y HA 0.696 5.246 4.550 -0.001 0.000 0.334 309 Y C -1.327 174.616 175.900 0.071 0.000 1.155 309 Y CA -1.685 56.468 58.100 0.089 0.000 1.046 309 Y CB 0.636 39.068 38.460 -0.047 0.000 1.316 309 Y HN 0.468 nan 8.280 nan 0.000 0.457 310 N N 1.285 120.086 118.700 0.169 0.000 2.485 310 N HA 0.262 5.001 4.740 -0.001 0.000 0.243 310 N C 0.137 175.742 175.510 0.159 0.000 0.987 310 N CA -0.219 52.886 53.050 0.093 0.000 0.940 310 N CB 1.852 40.375 38.487 0.060 0.000 1.122 310 N HN 0.720 nan 8.380 nan 0.000 0.509 311 V N 3.279 123.288 119.914 0.159 0.000 2.548 311 V HA -0.067 4.053 4.120 -0.001 0.000 0.249 311 V C 2.240 178.390 176.094 0.093 0.000 1.055 311 V CA 2.063 64.472 62.300 0.180 0.000 1.065 311 V CB -0.638 31.293 31.823 0.180 0.000 0.681 311 V HN 0.755 nan 8.190 nan 0.000 0.462 312 G N 0.302 109.140 108.800 0.063 0.000 2.421 312 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 312 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 312 G C 1.535 176.453 174.900 0.030 0.000 1.171 312 G CA 1.881 47.004 45.100 0.038 0.000 0.775 312 G HN 0.602 nan 8.290 nan 0.000 0.543 313 T N -3.292 111.280 114.554 0.031 0.000 3.041 313 T HA 0.456 4.805 4.350 -0.001 0.000 0.276 313 T C 1.071 175.782 174.700 0.018 0.000 0.948 313 T CA 0.601 62.712 62.100 0.018 0.000 0.885 313 T CB 0.714 69.588 68.868 0.010 0.000 1.175 313 T HN 0.401 nan 8.240 nan 0.000 0.529 314 G N 1.150 109.972 108.800 0.035 0.000 2.547 314 G HA2 0.457 4.417 3.960 -0.001 0.000 0.291 314 G HA3 0.457 4.417 3.960 -0.001 0.000 0.291 314 G C 0.824 175.722 174.900 -0.003 0.000 1.211 314 G CA 0.013 45.131 45.100 0.031 0.000 0.950 314 G HN 0.347 nan 8.290 nan 0.000 0.504 315 S N -1.625 114.057 115.700 -0.029 0.000 2.503 315 S HA -0.020 4.450 4.470 -0.001 0.000 0.215 315 S C 1.968 176.461 174.600 -0.178 0.000 1.003 315 S CA 1.000 59.148 58.200 -0.087 0.000 0.910 315 S CB -0.025 63.128 63.200 -0.078 0.000 0.790 315 S HN 0.437 nan 8.310 nan 0.000 0.514 316 T N 3.731 118.163 114.554 -0.203 0.000 2.720 316 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 316 T C 1.751 176.136 174.700 -0.525 0.000 1.037 316 T CA 1.967 63.791 62.100 -0.460 0.000 1.144 316 T CB -0.477 68.010 68.868 -0.635 0.000 0.864 316 T HN 0.846 nan 8.240 nan 0.000 0.444 317 K N 1.438 121.662 120.400 -0.294 0.000 2.211 317 K HA -0.089 4.230 4.320 -0.001 0.000 0.204 317 K C 1.500 178.019 176.600 -0.135 0.000 1.047 317 K CA 1.505 57.715 56.287 -0.128 0.000 0.935 317 K CB -0.166 32.327 32.500 -0.011 0.000 0.728 317 K HN 0.216 nan 8.250 nan 0.000 0.452 318 N N 0.512 119.094 118.700 -0.197 0.000 2.280 318 N HA 0.069 4.808 4.740 -0.001 0.000 0.192 318 N C 0.167 175.440 175.510 -0.395 0.000 1.109 318 N CA 0.092 53.000 53.050 -0.237 0.000 0.855 318 N CB 0.319 38.705 38.487 -0.168 0.000 0.974 318 N HN 0.246 nan 8.380 nan 0.000 0.482 319 R N -0.251 120.004 120.500 -0.408 0.000 2.542 319 R HA 0.335 4.674 4.340 -0.001 0.000 0.227 319 R C -0.420 175.547 176.300 -0.554 0.000 1.257 319 R CA -0.239 55.585 56.100 -0.460 0.000 1.053 319 R CB 0.255 30.357 30.300 -0.330 0.000 1.463 319 R HN -0.009 nan 8.270 nan 0.000 0.550 320 Y N -0.120 120.250 120.300 0.116 0.000 2.524 320 Y HA 0.246 4.795 4.550 -0.001 0.000 0.344 320 Y C 0.153 176.285 175.900 0.386 0.000 1.012 320 Y CA -0.897 57.324 58.100 0.201 0.000 1.068 320 Y CB 1.563 40.102 38.460 0.132 0.000 1.249 320 Y HN 0.304 nan 8.280 nan 0.000 0.468 321 Q N 0.462 120.526 119.800 0.440 0.000 2.199 321 Q HA 0.531 4.870 4.340 -0.001 0.000 0.232 321 Q C 0.883 177.041 176.000 0.264 0.000 0.969 321 Q CA -0.205 55.826 55.803 0.380 0.000 0.925 321 Q CB 1.183 29.985 28.738 0.107 0.000 1.198 321 Q HN 0.894 nan 8.270 nan 0.000 0.494 322 A N 1.865 124.828 122.820 0.239 0.000 1.958 322 A HA -0.271 4.048 4.320 -0.001 0.000 0.221 322 A C 1.485 179.021 177.584 -0.080 0.000 1.178 322 A CA 2.280 54.297 52.037 -0.033 0.000 0.642 322 A CB -0.845 18.245 19.000 0.150 0.000 0.816 322 A HN 0.874 nan 8.150 nan 0.000 0.453 323 N N -1.257 117.444 118.700 0.003 0.000 2.383 323 N HA 0.264 5.003 4.740 -0.001 0.000 0.192 323 N C 1.008 176.511 175.510 -0.012 0.000 1.141 323 N CA 1.276 54.321 53.050 -0.009 0.000 0.851 323 N CB -0.302 38.190 38.487 0.009 0.000 0.976 323 N HN 0.868 nan 8.380 nan 0.000 0.465 324 G N -0.698 108.098 108.800 -0.008 0.000 2.241 324 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.244 324 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.244 324 G C -0.134 174.836 174.900 0.116 0.000 0.998 324 G CA 0.181 45.278 45.100 -0.006 0.000 0.621 324 G HN 0.455 nan 8.290 nan 0.000 0.519 325 E N 0.445 120.720 120.200 0.126 0.000 2.409 325 E HA 0.386 4.735 4.350 -0.001 0.000 0.257 325 E C 0.809 177.548 176.600 0.233 0.000 1.150 325 E CA -0.294 56.193 56.400 0.145 0.000 0.942 325 E CB 1.372 31.107 29.700 0.058 0.000 0.979 325 E HN 0.184 nan 8.360 nan 0.000 0.447 326 V N 2.339 122.334 119.914 0.135 0.000 2.740 326 V HA -0.122 3.997 4.120 -0.001 0.000 0.303 326 V C 1.169 177.258 176.094 -0.008 0.000 1.054 326 V CA 0.410 62.691 62.300 -0.032 0.000 1.106 326 V CB 0.170 31.948 31.823 -0.074 0.000 0.957 326 V HN 0.655 nan 8.190 nan 0.000 0.486 327 F N 3.345 123.174 119.950 -0.201 0.000 2.084 327 F HA 0.231 4.757 4.527 -0.001 0.000 0.296 327 F C 1.729 177.420 175.800 -0.182 0.000 1.111 327 F CA 1.875 59.768 58.000 -0.180 0.000 1.224 327 F CB -0.455 38.385 39.000 -0.266 0.000 0.991 327 F HN 0.811 nan 8.300 nan 0.000 0.471 328 G N -0.089 108.760 108.800 0.082 0.000 2.574 328 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.286 328 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.286 328 G C -0.280 174.656 174.900 0.060 0.000 1.212 328 G CA 0.360 45.475 45.100 0.024 0.000 0.979 328 G HN 0.472 nan 8.290 nan 0.000 0.557 329 D N 1.558 121.987 120.400 0.049 0.000 3.139 329 D HA 0.625 5.265 4.640 -0.001 0.000 0.268 329 D C 1.716 178.034 176.300 0.030 0.000 1.322 329 D CA 1.074 55.174 54.000 0.166 0.000 0.940 329 D CB -0.114 40.782 40.800 0.159 0.000 1.050 329 D HN 0.816 nan 8.370 nan 0.000 0.503 330 A N 1.052 123.720 122.820 -0.255 0.000 1.948 330 A HA -0.151 4.168 4.320 -0.001 0.000 0.220 330 A C 1.998 179.510 177.584 -0.119 0.000 1.177 330 A CA 0.984 52.769 52.037 -0.421 0.000 0.636 330 A CB -0.329 17.936 19.000 -1.226 0.000 0.815 330 A HN 0.557 nan 8.150 nan 0.000 0.449 331 L N -1.175 120.118 121.223 0.118 0.000 2.591 331 L HA 0.033 4.372 4.340 -0.001 0.000 0.228 331 L C 0.365 177.298 176.870 0.105 0.000 1.133 331 L CA 0.348 55.283 54.840 0.159 0.000 0.880 331 L CB -0.347 41.884 42.059 0.287 0.000 1.033 331 L HN 0.410 nan 8.230 nan 0.000 0.450 332 D N 1.353 121.810 120.400 0.096 0.000 2.812 332 D HA -0.222 4.417 4.640 -0.001 0.000 0.237 332 D C 0.619 176.936 176.300 0.029 0.000 1.162 332 D CA 0.647 54.680 54.000 0.056 0.000 0.740 332 D CB -0.765 40.052 40.800 0.028 0.000 1.000 332 D HN 0.590 nan 8.370 nan 0.000 0.416 333 I N -2.589 118.005 120.570 0.039 0.000 4.082 333 I HA 0.229 4.398 4.170 -0.001 0.000 0.337 333 I C 1.084 177.195 176.117 -0.010 0.000 1.352 333 I CA -0.510 60.777 61.300 -0.021 0.000 1.097 333 I CB 0.115 38.087 38.000 -0.046 0.000 1.048 333 I HN 0.104 nan 8.210 nan 0.000 0.393 334 Q N 1.861 121.678 119.800 0.028 0.000 1.473 334 Q HA -0.355 3.985 4.340 -0.001 0.000 0.398 334 Q C 0.472 176.492 176.000 0.033 0.000 0.949 334 Q CA 2.098 57.923 55.803 0.035 0.000 0.671 334 Q CB -1.231 27.516 28.738 0.016 0.000 4.486 334 Q HN 0.526 nan 8.270 nan 0.000 0.628 335 N N 0.070 118.787 118.700 0.028 0.000 2.455 335 N HA 0.138 4.877 4.740 -0.001 0.000 0.258 335 N C 0.065 175.588 175.510 0.022 0.000 1.158 335 N CA 0.721 53.787 53.050 0.025 0.000 0.893 335 N CB 0.110 38.613 38.487 0.026 0.000 1.173 335 N HN 0.550 nan 8.380 nan 0.000 0.503 336 T N -4.392 110.183 114.554 0.036 0.000 3.107 336 T HA 0.281 4.631 4.350 -0.001 0.000 0.249 336 T C 0.900 175.657 174.700 0.095 0.000 1.096 336 T CA -0.260 61.898 62.100 0.096 0.000 1.012 336 T CB 0.235 69.204 68.868 0.169 0.000 0.977 336 T HN 0.074 nan 8.240 nan 0.000 0.527 337 G N 1.371 110.173 108.800 0.003 0.000 2.509 337 G HA2 0.632 4.592 3.960 -0.001 0.000 0.328 337 G HA3 0.632 4.592 3.960 -0.001 0.000 0.328 337 G C -0.859 174.011 174.900 -0.051 0.000 1.194 337 G CA -0.955 44.107 45.100 -0.062 0.000 0.967 337 G HN 0.571 nan 8.290 nan 0.000 0.488 338 N N -1.812 116.867 118.700 -0.035 0.000 3.316 338 N HA 0.370 5.109 4.740 -0.001 0.000 0.300 338 N C -1.146 174.396 175.510 0.054 0.000 1.567 338 N CA -0.896 52.158 53.050 0.007 0.000 0.821 338 N CB 1.645 40.125 38.487 -0.011 0.000 1.748 338 N HN 0.450 nan 8.380 nan 0.000 0.603 339 Q N -0.410 119.424 119.800 0.055 0.000 2.932 339 Q HA 0.358 4.697 4.340 -0.001 0.000 0.248 339 Q C -0.861 175.112 176.000 -0.045 0.000 0.982 339 Q CA -0.341 55.501 55.803 0.065 0.000 0.730 339 Q CB 0.236 29.061 28.738 0.146 0.000 1.249 339 Q HN 0.868 nan 8.270 nan 0.000 0.476 340 T N -0.887 113.597 114.554 -0.117 0.000 3.040 340 T HA 0.289 4.639 4.350 -0.001 0.000 0.266 340 T C -0.301 173.963 174.700 -0.726 0.000 1.005 340 T CA 0.028 61.931 62.100 -0.328 0.000 0.906 340 T CB 0.131 68.817 68.868 -0.304 0.000 1.082 340 T HN 0.301 nan 8.240 nan 0.000 0.531 341 Y N 0.889 120.960 120.300 -0.382 0.000 2.386 341 Y HA 0.680 5.229 4.550 -0.001 0.000 0.334 341 Y C -0.281 175.353 175.900 -0.443 0.000 1.002 341 Y CA -1.259 56.477 58.100 -0.608 0.000 1.068 341 Y CB 2.006 39.623 38.460 -1.405 0.000 1.203 341 Y HN 0.148 nan 8.280 nan 0.000 0.443 342 E N 2.517 122.698 120.200 -0.032 0.000 2.278 342 E HA 0.364 4.713 4.350 -0.001 0.000 0.272 342 E C -1.781 174.819 176.600 0.001 0.000 0.890 342 E CA -0.803 55.613 56.400 0.026 0.000 0.770 342 E CB 1.339 31.028 29.700 -0.018 0.000 1.212 342 E HN 0.589 nan 8.360 nan 0.000 0.415 343 Y N 2.419 122.773 120.300 0.091 0.000 2.425 343 Y HA 0.047 4.596 4.550 -0.001 0.000 0.331 343 Y C 1.278 177.131 175.900 -0.079 0.000 1.157 343 Y CA -0.012 58.029 58.100 -0.099 0.000 1.372 343 Y CB 0.441 38.916 38.460 0.025 0.000 1.253 343 Y HN 0.482 nan 8.280 nan 0.000 0.536 344 N N 3.340 122.071 118.700 0.051 0.000 2.293 344 N HA -0.150 4.589 4.740 -0.001 0.000 0.253 344 N C 1.076 176.577 175.510 -0.015 0.000 1.248 344 N CA 0.343 53.397 53.050 0.007 0.000 0.845 344 N CB 0.646 39.142 38.487 0.013 0.000 1.073 344 N HN 0.859 nan 8.380 nan 0.000 0.464 345 K N 2.988 123.347 120.400 -0.067 0.000 2.280 345 K HA -0.108 4.211 4.320 -0.001 0.000 0.202 345 K C 1.510 178.086 176.600 -0.039 0.000 1.047 345 K CA 1.389 57.619 56.287 -0.096 0.000 0.942 345 K CB -0.144 32.288 32.500 -0.114 0.000 0.739 345 K HN 0.474 nan 8.250 nan 0.000 0.457 346 A N 1.540 124.344 122.820 -0.027 0.000 2.076 346 A HA -0.072 4.248 4.320 -0.001 0.000 0.220 346 A C 2.250 179.816 177.584 -0.030 0.000 1.160 346 A CA 1.446 53.470 52.037 -0.022 0.000 0.653 346 A CB -0.598 18.388 19.000 -0.023 0.000 0.801 346 A HN 0.178 nan 8.150 nan 0.000 0.455 347 V N -1.488 118.414 119.914 -0.020 0.000 2.261 347 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 347 V C 2.301 178.433 176.094 0.063 0.000 1.047 347 V CA 2.166 64.464 62.300 -0.003 0.000 1.015 347 V CB -1.101 30.745 31.823 0.039 0.000 0.642 347 V HN 0.723 nan 8.190 nan 0.000 0.446 348 Y N 1.166 121.316 120.300 -0.251 0.000 2.128 348 Y HA -0.296 4.253 4.550 -0.001 0.000 0.284 348 Y C 2.655 178.582 175.900 0.046 0.000 1.154 348 Y CA 2.107 60.066 58.100 -0.235 0.000 1.149 348 Y CB -0.374 37.709 38.460 -0.630 0.000 0.976 348 Y HN 0.314 nan 8.280 nan 0.000 0.505 349 Q N -0.304 119.492 119.800 -0.008 0.000 2.291 349 Q HA -0.175 4.164 4.340 -0.001 0.000 0.205 349 Q C 1.738 177.694 176.000 -0.074 0.000 0.970 349 Q CA 1.066 56.833 55.803 -0.059 0.000 0.876 349 Q CB -0.197 28.545 28.738 0.007 0.000 0.935 349 Q HN 0.451 nan 8.270 nan 0.000 0.455 350 N N -0.014 118.626 118.700 -0.098 0.000 2.364 350 N HA -0.071 4.668 4.740 -0.001 0.000 0.183 350 N C -0.423 174.953 175.510 -0.223 0.000 1.022 350 N CA 0.747 53.684 53.050 -0.188 0.000 0.883 350 N CB 0.016 38.328 38.487 -0.292 0.000 0.965 350 N HN 0.088 nan 8.380 nan 0.000 0.438 351 F N 1.602 121.451 119.950 -0.168 0.000 2.427 351 F HA 0.121 4.648 4.527 -0.001 0.000 0.352 351 F C 0.964 176.660 175.800 -0.173 0.000 1.100 351 F CA -0.730 57.158 58.000 -0.186 0.000 1.191 351 F CB 0.513 39.364 39.000 -0.248 0.000 1.128 351 F HN -0.176 nan 8.300 nan 0.000 0.533 352 D N 2.795 123.238 120.400 0.073 0.000 2.423 352 D HA -0.053 4.586 4.640 -0.001 0.000 0.238 352 D C 0.737 177.033 176.300 -0.007 0.000 1.142 352 D CA 0.235 54.274 54.000 0.065 0.000 0.884 352 D CB 0.787 41.677 40.800 0.151 0.000 1.199 352 D HN 0.526 nan 8.370 nan 0.000 0.438 353 D N 1.241 121.649 120.400 0.013 0.000 2.218 353 D HA -0.106 4.533 4.640 -0.001 0.000 0.204 353 D C 1.608 177.897 176.300 -0.019 0.000 0.976 353 D CA 0.730 54.724 54.000 -0.011 0.000 0.853 353 D CB 0.042 40.862 40.800 0.032 0.000 0.939 353 D HN 0.447 nan 8.370 nan 0.000 0.481 354 A N 0.271 123.102 122.820 0.018 0.000 2.206 354 A HA -0.074 4.245 4.320 -0.001 0.000 0.211 354 A C 0.903 178.376 177.584 -0.184 0.000 1.158 354 A CA 0.137 52.196 52.037 0.036 0.000 0.761 354 A CB 0.034 19.160 19.000 0.209 0.000 0.801 354 A HN -0.045 nan 8.150 nan 0.000 0.473 355 D N 0.488 120.622 120.400 -0.443 0.000 2.339 355 D HA 0.152 4.791 4.640 -0.001 0.000 0.241 355 D C 1.549 177.599 176.300 -0.416 0.000 1.183 355 D CA 0.713 54.262 54.000 -0.753 0.000 0.859 355 D CB 1.171 41.562 40.800 -0.683 0.000 1.067 355 D HN 0.268 nan 8.370 nan 0.000 0.484 356 T N 1.827 116.167 114.554 -0.357 0.000 2.929 356 T HA -0.141 4.209 4.350 -0.001 0.000 0.271 356 T C 1.648 176.152 174.700 -0.326 0.000 1.085 356 T CA 0.745 62.708 62.100 -0.229 0.000 1.125 356 T CB -0.047 68.757 68.868 -0.106 0.000 0.874 356 T HN 0.384 nan 8.240 nan 0.000 0.494 357 R N 0.928 121.076 120.500 -0.587 0.000 2.193 357 R HA 0.053 4.392 4.340 -0.001 0.000 0.229 357 R C 2.559 178.382 176.300 -0.794 0.000 1.110 357 R CA 1.160 56.744 56.100 -0.861 0.000 0.988 357 R CB -0.245 29.452 30.300 -1.005 0.000 0.871 357 R HN 0.494 nan 8.270 nan 0.000 0.458 358 K N 1.155 121.072 120.400 -0.804 0.000 1.973 358 K HA -0.164 4.155 4.320 -0.001 0.000 0.212 358 K C 1.548 178.012 176.600 -0.226 0.000 1.047 358 K CA 1.466 57.264 56.287 -0.815 0.000 0.937 358 K CB 0.175 32.373 32.500 -0.505 0.000 0.721 358 K HN -0.011 nan 8.250 nan 0.000 0.440 359 E N -0.080 120.066 120.200 -0.090 0.000 2.371 359 E HA -0.036 4.313 4.350 -0.001 0.000 0.194 359 E C 1.662 178.288 176.600 0.043 0.000 1.012 359 E CA 0.679 57.123 56.400 0.074 0.000 0.860 359 E CB 0.235 29.987 29.700 0.087 0.000 0.811 359 E HN 0.427 nan 8.360 nan 0.000 0.502 360 A N 0.665 123.477 122.820 -0.014 0.000 1.968 360 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 360 A C 2.288 179.860 177.584 -0.021 0.000 1.169 360 A CA 1.608 53.679 52.037 0.057 0.000 0.638 360 A CB -0.379 18.767 19.000 0.244 0.000 0.812 360 A HN 0.170 nan 8.150 nan 0.000 0.446 361 T N -1.375 113.090 114.554 -0.150 0.000 2.976 361 T HA 0.303 4.652 4.350 -0.001 0.000 0.257 361 T C -0.122 174.302 174.700 -0.460 0.000 1.051 361 T CA 0.635 62.499 62.100 -0.393 0.000 1.141 361 T CB -0.135 68.361 68.868 -0.621 0.000 0.881 361 T HN 0.238 nan 8.240 nan 0.000 0.461 362 F N -0.304 119.660 119.950 0.022 0.000 2.588 362 F HA 0.642 5.168 4.527 -0.001 0.000 0.314 362 F C -0.539 175.328 175.800 0.112 0.000 1.069 362 F CA -1.717 56.336 58.000 0.089 0.000 0.931 362 F CB 1.658 40.730 39.000 0.119 0.000 1.260 362 F HN -0.122 nan 8.300 nan 0.000 0.465 363 I N 1.664 122.456 120.570 0.369 0.000 2.530 363 I HA 0.798 4.968 4.170 -0.001 0.000 0.297 363 I C -0.939 175.301 176.117 0.206 0.000 1.011 363 I CA -0.618 60.854 61.300 0.286 0.000 1.107 363 I CB 1.405 39.584 38.000 0.299 0.000 1.285 363 I HN 0.707 nan 8.210 nan 0.000 0.436 364 A N 4.979 127.823 122.820 0.040 0.000 2.306 364 A HA 0.726 5.045 4.320 -0.001 0.000 0.314 364 A C -0.461 177.159 177.584 0.060 0.000 1.164 364 A CA -0.374 51.525 52.037 -0.230 0.000 0.822 364 A CB 0.879 19.556 19.000 -0.539 0.000 1.130 364 A HN 0.730 nan 8.150 nan 0.000 0.496 365 S N 0.754 116.398 115.700 -0.093 0.000 2.503 365 S HA 0.793 5.262 4.470 -0.001 0.000 0.301 365 S C -1.150 173.320 174.600 -0.217 0.000 1.087 365 S CA -0.504 57.665 58.200 -0.053 0.000 1.042 365 S CB 0.789 63.809 63.200 -0.301 0.000 1.043 365 S HN 0.508 nan 8.310 nan 0.000 0.489 366 Y N 1.516 121.908 120.300 0.154 0.000 2.462 366 Y HA 0.482 5.031 4.550 -0.001 0.000 0.346 366 Y C 0.232 176.234 175.900 0.170 0.000 0.976 366 Y CA -1.000 57.208 58.100 0.179 0.000 1.044 366 Y CB 1.609 40.179 38.460 0.183 0.000 1.230 366 Y HN 0.836 nan 8.280 nan 0.000 0.455 367 N N 1.914 120.786 118.700 0.286 0.000 2.495 367 N HA 0.333 5.072 4.740 -0.001 0.000 0.280 367 N C -1.253 174.375 175.510 0.198 0.000 1.168 367 N CA -0.882 52.292 53.050 0.208 0.000 0.978 367 N CB 1.376 39.935 38.487 0.120 0.000 1.191 367 N HN 0.570 nan 8.380 nan 0.000 0.497 368 K N 0.050 120.518 120.400 0.114 0.000 2.274 368 K HA 0.124 4.443 4.320 -0.001 0.000 0.262 368 K C -1.130 175.472 176.600 0.005 0.000 0.961 368 K CA -0.730 55.534 56.287 -0.038 0.000 0.833 368 K CB 1.246 33.585 32.500 -0.269 0.000 1.102 368 K HN 0.544 nan 8.250 nan 0.000 0.436 369 D N 2.145 122.547 120.400 0.003 0.000 2.520 369 D HA -0.036 4.603 4.640 -0.001 0.000 0.243 369 D C 1.084 177.378 176.300 -0.010 0.000 1.160 369 D CA 0.504 54.509 54.000 0.008 0.000 0.877 369 D CB 1.173 41.977 40.800 0.007 0.000 1.150 369 D HN 0.768 nan 8.370 nan 0.000 0.494 370 G N 3.121 111.924 108.800 0.005 0.000 2.471 370 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 370 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 370 G C 1.531 176.428 174.900 -0.005 0.000 1.125 370 G CA 1.351 46.452 45.100 0.002 0.000 0.775 370 G HN 0.621 nan 8.290 nan 0.000 0.548 371 K N 0.231 120.629 120.400 -0.003 0.000 2.078 371 K HA 0.094 4.413 4.320 -0.001 0.000 0.203 371 K C 2.587 179.180 176.600 -0.012 0.000 1.043 371 K CA 1.804 58.089 56.287 -0.004 0.000 0.960 371 K CB -1.231 31.270 32.500 0.001 0.000 0.761 371 K HN 0.445 nan 8.250 nan 0.000 0.448 372 T N -3.647 110.899 114.554 -0.013 0.000 3.065 372 T HA 0.320 4.669 4.350 -0.001 0.000 0.252 372 T C 1.772 176.451 174.700 -0.035 0.000 1.099 372 T CA 1.260 63.349 62.100 -0.018 0.000 1.063 372 T CB -0.063 68.799 68.868 -0.010 0.000 0.948 372 T HN 1.454 nan 8.240 nan 0.000 0.506 373 G N 1.226 109.996 108.800 -0.050 0.000 2.166 373 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 373 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 373 G C -0.166 174.673 174.900 -0.101 0.000 0.986 373 G CA 0.487 45.534 45.100 -0.089 0.000 0.683 373 G HN 0.833 nan 8.290 nan 0.000 0.527 374 E N -0.072 120.091 120.200 -0.062 0.000 2.331 374 E HA 0.491 4.841 4.350 -0.001 0.000 0.272 374 E C 0.383 176.960 176.600 -0.039 0.000 1.036 374 E CA -0.716 55.655 56.400 -0.049 0.000 0.864 374 E CB 0.338 30.028 29.700 -0.018 0.000 1.035 374 E HN 0.322 nan 8.360 nan 0.000 0.408 375 L N 3.434 124.627 121.223 -0.050 0.000 2.292 375 L HA 0.233 4.572 4.340 -0.001 0.000 0.284 375 L C 0.023 176.981 176.870 0.147 0.000 1.065 375 L CA -0.409 54.427 54.840 -0.007 0.000 0.806 375 L CB 1.303 43.227 42.059 -0.225 0.000 1.175 375 L HN 0.510 nan 8.230 nan 0.000 0.431 376 S N 3.248 119.118 115.700 0.283 0.000 2.500 376 S HA 0.500 4.970 4.470 -0.001 0.000 0.301 376 S C -0.683 174.152 174.600 0.391 0.000 1.092 376 S CA -0.935 57.450 58.200 0.308 0.000 1.030 376 S CB 1.962 65.271 63.200 0.181 0.000 1.031 376 S HN 0.432 nan 8.310 nan 0.000 0.483 377 L N 3.504 124.886 121.223 0.266 0.000 2.584 377 L HA 0.209 4.548 4.340 -0.001 0.000 0.272 377 L C 0.096 176.956 176.870 -0.015 0.000 1.195 377 L CA 0.673 55.476 54.840 -0.062 0.000 0.920 377 L CB -0.293 41.742 42.059 -0.041 0.000 1.173 377 L HN 0.901 nan 8.230 nan 0.000 0.489 378 Y N 4.273 124.446 120.300 -0.211 0.000 2.569 378 Y HA 0.525 5.074 4.550 -0.001 0.000 0.278 378 Y C 1.056 176.855 175.900 -0.170 0.000 1.130 378 Y CA 0.716 58.740 58.100 -0.126 0.000 1.280 378 Y CB 0.334 38.750 38.460 -0.074 0.000 1.379 378 Y HN 0.581 nan 8.280 nan 0.000 0.508 379 G N -0.289 108.518 108.800 0.012 0.000 2.569 379 G HA2 0.499 4.458 3.960 -0.001 0.000 0.300 379 G HA3 0.499 4.458 3.960 -0.001 0.000 0.300 379 G C -1.425 173.249 174.900 -0.377 0.000 1.269 379 G CA -0.322 44.677 45.100 -0.169 0.000 0.959 379 G HN 0.209 nan 8.290 nan 0.000 0.478 380 T N -1.880 112.329 114.554 -0.576 0.000 2.893 380 T HA 0.731 5.080 4.350 -0.001 0.000 0.291 380 T C -1.113 173.274 174.700 -0.522 0.000 1.028 380 T CA -0.873 60.929 62.100 -0.498 0.000 0.995 380 T CB 1.983 70.535 68.868 -0.525 0.000 1.051 380 T HN 0.609 nan 8.240 nan 0.000 0.470 381 H N 0.705 119.977 119.070 0.336 0.000 2.759 381 H HA 0.444 4.999 4.556 -0.001 0.000 0.354 381 H C -1.046 174.549 175.328 0.445 0.000 1.074 381 H CA -0.696 55.602 56.048 0.417 0.000 1.226 381 H CB 2.086 32.091 29.762 0.404 0.000 1.648 381 H HN 0.492 nan 8.280 nan 0.000 0.529 382 V N 4.236 124.431 119.914 0.468 0.000 2.408 382 V HA 0.144 4.263 4.120 -0.001 0.000 0.267 382 V C 1.168 177.337 176.094 0.125 0.000 1.047 382 V CA -0.251 62.148 62.300 0.164 0.000 0.937 382 V CB 0.618 32.486 31.823 0.075 0.000 0.999 382 V HN 0.756 nan 8.190 nan 0.000 0.472 383 R N 3.324 123.852 120.500 0.046 0.000 2.613 383 R HA 0.310 4.649 4.340 -0.001 0.000 0.361 383 R C 1.283 177.557 176.300 -0.043 0.000 1.072 383 R CA -0.367 55.766 56.100 0.055 0.000 1.089 383 R CB 0.042 30.412 30.300 0.116 0.000 1.343 383 R HN 0.544 nan 8.270 nan 0.000 0.571 384 K N 1.318 121.613 120.400 -0.174 0.000 2.097 384 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 384 K C 0.165 176.610 176.600 -0.259 0.000 1.049 384 K CA 1.659 57.764 56.287 -0.304 0.000 0.933 384 K CB 0.091 32.284 32.500 -0.513 0.000 0.717 384 K HN 0.217 nan 8.250 nan 0.000 0.442 385 N N -0.082 118.522 118.700 -0.160 0.000 2.620 385 N HA 0.065 4.804 4.740 -0.001 0.000 0.277 385 N C -0.542 174.985 175.510 0.028 0.000 1.726 385 N CA -0.226 52.782 53.050 -0.069 0.000 0.840 385 N CB 0.374 38.774 38.487 -0.145 0.000 1.379 385 N HN 0.252 nan 8.380 nan 0.000 0.506 386 I N -2.268 118.342 120.570 0.066 0.000 3.874 386 I HA 0.598 4.768 4.170 -0.001 0.000 0.331 386 I C 1.057 177.180 176.117 0.010 0.000 1.489 386 I CA -0.214 61.187 61.300 0.167 0.000 1.187 386 I CB -0.139 38.012 38.000 0.252 0.000 1.150 386 I HN 0.186 nan 8.210 nan 0.000 0.412 387 G N 2.574 111.359 108.800 -0.026 0.000 2.531 387 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.274 387 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.274 387 G C -0.330 174.506 174.900 -0.107 0.000 1.159 387 G CA 0.651 45.648 45.100 -0.172 0.000 0.969 387 G HN 0.837 nan 8.290 nan 0.000 0.554 388 Y N -3.190 117.061 120.300 -0.082 0.000 2.689 388 Y HA 0.737 5.286 4.550 -0.001 0.000 0.333 388 Y C -0.280 175.555 175.900 -0.107 0.000 1.190 388 Y CA -1.377 56.679 58.100 -0.073 0.000 1.063 388 Y CB 0.748 39.183 38.460 -0.042 0.000 1.294 388 Y HN 0.809 nan 8.280 nan 0.000 0.466 389 V N 3.572 123.631 119.914 0.242 0.000 2.383 389 V HA 0.277 4.396 4.120 -0.001 0.000 0.275 389 V C -0.136 176.068 176.094 0.184 0.000 1.036 389 V CA -0.803 61.580 62.300 0.138 0.000 0.889 389 V CB 0.370 32.220 31.823 0.045 0.000 0.985 389 V HN 0.889 nan 8.190 nan 0.000 0.459 390 N N 4.955 123.770 118.700 0.192 0.000 2.285 390 N HA 0.241 4.981 4.740 -0.001 0.000 0.262 390 N C 1.179 176.696 175.510 0.010 0.000 1.299 390 N CA 0.147 53.256 53.050 0.098 0.000 0.930 390 N CB 0.565 39.143 38.487 0.151 0.000 1.157 390 N HN 0.523 nan 8.380 nan 0.000 0.532 391 A N -1.096 121.713 122.820 -0.018 0.000 2.019 391 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 391 A C 1.669 179.249 177.584 -0.007 0.000 1.164 391 A CA 1.230 53.253 52.037 -0.023 0.000 0.644 391 A CB -0.696 18.286 19.000 -0.031 0.000 0.805 391 A HN 0.697 nan 8.150 nan 0.000 0.449 392 Q N -1.318 118.485 119.800 0.004 0.000 2.444 392 Q HA 0.314 4.653 4.340 -0.001 0.000 0.206 392 Q C 1.155 177.158 176.000 0.006 0.000 0.948 392 Q CA 0.769 56.575 55.803 0.005 0.000 0.946 392 Q CB -0.034 28.709 28.738 0.009 0.000 1.027 392 Q HN 0.901 nan 8.270 nan 0.000 0.513 393 G N -0.878 107.927 108.800 0.008 0.000 2.132 393 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.234 393 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.234 393 G C 0.045 174.947 174.900 0.004 0.000 0.989 393 G CA -0.009 45.095 45.100 0.007 0.000 0.676 393 G HN 0.573 nan 8.290 nan 0.000 0.522 394 A N -0.240 122.583 122.820 0.005 0.000 2.292 394 A HA 0.845 5.165 4.320 -0.001 0.000 0.319 394 A C 0.422 177.980 177.584 -0.043 0.000 1.206 394 A CA -0.231 51.797 52.037 -0.015 0.000 0.835 394 A CB 0.800 19.794 19.000 -0.009 0.000 1.164 394 A HN 0.951 nan 8.150 nan 0.000 0.505 395 R N 1.976 122.409 120.500 -0.112 0.000 2.401 395 R HA 0.393 4.732 4.340 -0.001 0.000 0.299 395 R C -1.223 174.853 176.300 -0.373 0.000 1.064 395 R CA 0.387 56.331 56.100 -0.259 0.000 1.000 395 R CB 0.018 30.116 30.300 -0.337 0.000 0.973 395 R HN 0.382 nan 8.270 nan 0.000 0.438 396 V N 7.013 126.666 119.914 -0.436 0.000 2.409 396 V HA 0.253 4.372 4.120 -0.001 0.000 0.291 396 V C -0.843 174.912 176.094 -0.565 0.000 1.020 396 V CA -0.696 61.343 62.300 -0.435 0.000 0.848 396 V CB 1.264 32.875 31.823 -0.354 0.000 0.990 396 V HN 0.696 nan 8.190 nan 0.000 0.430 397 Y N 3.491 123.672 120.300 -0.199 0.000 2.735 397 Y HA 0.215 4.764 4.550 -0.001 0.000 0.354 397 Y C 1.394 177.157 175.900 -0.229 0.000 1.288 397 Y CA -0.709 57.274 58.100 -0.195 0.000 1.836 397 Y CB 0.068 38.432 38.460 -0.160 0.000 1.920 397 Y HN 0.830 nan 8.280 nan 0.000 0.438 398 C N -1.895 117.300 119.300 -0.175 0.000 2.668 398 C HA 0.579 5.038 4.460 -0.001 0.000 0.301 398 C C 1.378 176.377 174.990 0.015 0.000 1.351 398 C CA -0.891 58.079 59.018 -0.080 0.000 1.757 398 C CB -1.199 26.450 27.740 -0.153 0.000 2.179 398 C HN 0.771 nan 8.230 nan 0.000 0.586 399 G N 1.698 110.509 108.800 0.019 0.000 2.265 399 G HA2 0.330 4.289 3.960 -0.001 0.000 0.240 399 G HA3 0.330 4.289 3.960 -0.001 0.000 0.240 399 G C -0.517 174.525 174.900 0.237 0.000 1.270 399 G CA 0.374 45.535 45.100 0.102 0.000 0.901 399 G HN 0.491 nan 8.290 nan 0.000 0.507 400 D N 0.253 120.779 120.400 0.210 0.000 2.362 400 D HA 0.146 4.786 4.640 -0.001 0.000 0.242 400 D C -0.272 176.222 176.300 0.324 0.000 1.132 400 D CA 0.313 54.466 54.000 0.256 0.000 0.907 400 D CB 0.587 41.407 40.800 0.034 0.000 1.195 400 D HN 0.284 nan 8.370 nan 0.000 0.429 401 Y N 1.401 121.785 120.300 0.140 0.000 2.595 401 Y HA 0.266 4.815 4.550 -0.001 0.000 0.347 401 Y C 0.310 176.172 175.900 -0.063 0.000 1.025 401 Y CA -0.467 57.708 58.100 0.125 0.000 1.295 401 Y CB -0.064 38.578 38.460 0.303 0.000 1.147 401 Y HN 0.171 nan 8.280 nan 0.000 0.515 402 I N 4.898 125.485 120.570 0.029 0.000 2.471 402 I HA -0.070 4.099 4.170 -0.001 0.000 0.286 402 I C 0.427 176.654 176.117 0.183 0.000 1.079 402 I CA 0.299 61.591 61.300 -0.014 0.000 1.398 402 I CB 0.501 38.513 38.000 0.020 0.000 1.403 402 I HN 0.503 nan 8.210 nan 0.000 0.530 403 F N 5.080 124.948 119.950 -0.136 0.000 2.383 403 F HA 0.164 4.690 4.527 -0.001 0.000 0.287 403 F C 0.368 175.772 175.800 -0.660 0.000 1.069 403 F CA -0.113 57.719 58.000 -0.280 0.000 1.402 403 F CB -0.233 38.642 39.000 -0.207 0.000 1.116 403 F HN 0.255 nan 8.300 nan 0.000 0.549 404 Y N 0.684 121.017 120.300 0.056 0.000 2.406 404 Y HA 0.545 5.094 4.550 -0.001 0.000 0.340 404 Y C 0.164 176.033 175.900 -0.053 0.000 0.975 404 Y CA -1.619 56.375 58.100 -0.177 0.000 1.056 404 Y CB 1.513 39.827 38.460 -0.243 0.000 1.210 404 Y HN -0.085 nan 8.280 nan 0.000 0.448 405 R N 1.177 121.795 120.500 0.196 0.000 2.781 405 R HA 0.556 4.895 4.340 -0.001 0.000 0.269 405 R C -0.681 175.745 176.300 0.210 0.000 1.025 405 R CA -0.935 55.252 56.100 0.145 0.000 0.914 405 R CB 1.018 31.363 30.300 0.076 0.000 1.236 405 R HN 0.579 nan 8.270 nan 0.000 0.465 406 L N 0.751 122.008 121.223 0.056 0.000 2.046 406 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 406 L C -1.041 175.714 176.870 -0.192 0.000 1.077 406 L CA 1.621 56.397 54.840 -0.107 0.000 0.747 406 L CB -0.976 40.953 42.059 -0.216 0.000 0.896 406 L HN 0.668 nan 8.230 nan 0.000 0.432 407 P HA -0.191 nan 4.420 nan 0.000 0.222 407 P C 1.090 178.677 177.300 0.479 0.000 1.147 407 P CA 1.173 64.422 63.100 0.250 0.000 0.790 407 P CB -0.246 31.634 31.700 0.301 0.000 0.780 408 W N 0.021 121.570 121.300 0.416 0.000 2.388 408 W HA -0.155 4.504 4.660 -0.001 0.000 0.294 408 W C 1.688 178.273 176.519 0.110 0.000 1.212 408 W CA 1.068 58.575 57.345 0.270 0.000 1.271 408 W CB -0.642 28.853 29.460 0.059 0.000 1.126 408 W HN -0.305 nan 8.180 nan 0.000 0.535 409 V N 0.361 120.378 119.914 0.171 0.000 2.307 409 V HA -0.345 3.774 4.120 -0.001 0.000 0.245 409 V C 2.075 178.046 176.094 -0.205 0.000 1.045 409 V CA 1.893 64.136 62.300 -0.094 0.000 1.024 409 V CB -1.438 30.384 31.823 -0.002 0.000 0.651 409 V HN 0.143 nan 8.190 nan 0.000 0.449 410 Y N 0.273 120.500 120.300 -0.122 0.000 2.128 410 Y HA -0.164 4.385 4.550 -0.001 0.000 0.284 410 Y C 2.308 177.983 175.900 -0.375 0.000 1.154 410 Y CA 0.995 58.920 58.100 -0.292 0.000 1.149 410 Y CB -1.002 37.493 38.460 0.059 0.000 0.976 410 Y HN 0.153 nan 8.280 nan 0.000 0.505 411 L N -1.183 120.045 121.223 0.009 0.000 2.291 411 L HA -0.135 4.204 4.340 -0.001 0.000 0.214 411 L C 2.086 178.823 176.870 -0.221 0.000 1.120 411 L CA 1.253 56.067 54.840 -0.042 0.000 0.799 411 L CB -0.650 41.482 42.059 0.122 0.000 0.925 411 L HN 0.200 nan 8.230 nan 0.000 0.446 412 T N -0.034 114.263 114.554 -0.429 0.000 2.851 412 T HA -0.057 4.292 4.350 -0.001 0.000 0.262 412 T C 1.947 176.452 174.700 -0.325 0.000 1.043 412 T CA 0.915 62.721 62.100 -0.489 0.000 1.140 412 T CB -0.077 68.245 68.868 -0.911 0.000 0.872 412 T HN 0.180 nan 8.240 nan 0.000 0.446 413 L N 0.891 121.883 121.223 -0.385 0.000 2.141 413 L HA 0.013 4.352 4.340 -0.001 0.000 0.209 413 L C 2.998 179.726 176.870 -0.236 0.000 1.094 413 L CA 0.805 55.436 54.840 -0.349 0.000 0.763 413 L CB -0.618 41.090 42.059 -0.584 0.000 0.908 413 L HN 0.231 nan 8.230 nan 0.000 0.437 414 A N 0.037 122.713 122.820 -0.239 0.000 1.908 414 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 414 A C 2.275 179.838 177.584 -0.035 0.000 1.181 414 A CA 2.133 54.177 52.037 0.011 0.000 0.627 414 A CB -0.483 18.538 19.000 0.035 0.000 0.818 414 A HN 0.501 nan 8.150 nan 0.000 0.445 415 E N -0.360 119.788 120.200 -0.087 0.000 2.107 415 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 415 E C 1.845 178.427 176.600 -0.031 0.000 0.982 415 E CA 0.958 57.310 56.400 -0.079 0.000 0.809 415 E CB -0.205 29.446 29.700 -0.081 0.000 0.756 415 E HN 0.670 nan 8.360 nan 0.000 0.459 416 I N 1.066 121.621 120.570 -0.026 0.000 2.179 416 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 416 I C 2.600 178.744 176.117 0.045 0.000 1.088 416 I CA 1.019 62.329 61.300 0.016 0.000 1.357 416 I CB -0.381 37.622 38.000 0.005 0.000 1.051 416 I HN 0.187 nan 8.210 nan 0.000 0.409 417 A N 0.529 123.381 122.820 0.053 0.000 1.917 417 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 417 A C 1.497 179.117 177.584 0.059 0.000 1.182 417 A CA 1.557 53.642 52.037 0.079 0.000 0.633 417 A CB -0.856 18.224 19.000 0.132 0.000 0.819 417 A HN 0.473 nan 8.150 nan 0.000 0.448 421 G N 1.898 110.764 108.800 0.109 0.000 2.163 421 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.213 421 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.213 421 G C -0.272 174.673 174.900 0.076 0.000 0.991 421 G CA 0.151 45.311 45.100 0.100 0.000 0.653 421 G HN 0.157 nan 8.290 nan 0.000 0.518 422 D N 1.169 121.612 120.400 0.071 0.000 2.551 422 D HA 0.221 4.860 4.640 -0.001 0.000 0.223 422 D C 1.599 177.936 176.300 0.061 0.000 1.144 422 D CA -0.403 53.633 54.000 0.060 0.000 1.025 422 D CB -0.316 40.522 40.800 0.064 0.000 1.085 422 D HN 0.264 nan 8.370 nan 0.000 0.506 423 N N 1.651 120.386 118.700 0.058 0.000 2.166 423 N HA -0.161 4.578 4.740 -0.001 0.000 0.186 423 N C 1.652 177.202 175.510 0.066 0.000 1.019 423 N CA 1.015 54.105 53.050 0.066 0.000 0.856 423 N CB -0.064 38.459 38.487 0.061 0.000 0.993 423 N HN 0.429 nan 8.380 nan 0.000 0.426 424 A N 1.182 124.025 122.820 0.039 0.000 1.902 424 A HA 0.007 4.326 4.320 -0.001 0.000 0.217 424 A C 2.390 179.975 177.584 0.001 0.000 1.181 424 A CA 1.921 53.969 52.037 0.019 0.000 0.623 424 A CB -0.695 18.304 19.000 -0.001 0.000 0.818 424 A HN 0.332 nan 8.150 nan 0.000 0.443 425 A N -0.639 122.181 122.820 0.001 0.000 1.929 425 A HA 0.094 4.413 4.320 -0.001 0.000 0.216 425 A C 2.193 179.806 177.584 0.048 0.000 1.176 425 A CA 1.476 53.487 52.037 -0.043 0.000 0.628 425 A CB -0.863 18.158 19.000 0.036 0.000 0.816 425 A HN 0.358 nan 8.150 nan 0.000 0.444 426 V N 0.123 120.101 119.914 0.106 0.000 2.252 426 V HA -0.339 3.781 4.120 -0.001 0.000 0.249 426 V C 3.065 179.228 176.094 0.114 0.000 1.056 426 V CA 2.261 64.631 62.300 0.116 0.000 1.022 426 V CB -1.324 30.544 31.823 0.075 0.000 0.641 426 V HN 0.613 nan 8.190 nan 0.000 0.445 427 A N -0.556 122.361 122.820 0.163 0.000 1.933 427 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 427 A C 2.347 179.996 177.584 0.109 0.000 1.175 427 A CA 2.116 54.303 52.037 0.250 0.000 0.628 427 A CB -0.507 18.649 19.000 0.261 0.000 0.814 427 A HN 0.561 nan 8.150 nan 0.000 0.444 428 K N -1.518 118.867 120.400 -0.024 0.000 2.009 428 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 428 K C 1.825 178.315 176.600 -0.184 0.000 1.049 428 K CA 1.959 58.150 56.287 -0.161 0.000 0.929 428 K CB -0.381 31.908 32.500 -0.352 0.000 0.714 428 K HN 0.482 nan 8.250 nan 0.000 0.440 429 Y N 1.027 121.288 120.300 -0.067 0.000 2.200 429 Y HA -0.120 4.429 4.550 -0.001 0.000 0.290 429 Y C 2.139 177.999 175.900 -0.067 0.000 1.137 429 Y CA 1.063 59.095 58.100 -0.114 0.000 1.163 429 Y CB -0.275 38.159 38.460 -0.043 0.000 0.988 429 Y HN 0.039 nan 8.280 nan 0.000 0.518 430 I N 0.034 120.671 120.570 0.112 0.000 2.163 430 I HA -0.366 3.803 4.170 -0.001 0.000 0.243 430 I C 1.900 178.062 176.117 0.075 0.000 1.085 430 I CA 1.507 62.837 61.300 0.051 0.000 1.347 430 I CB -0.380 37.572 38.000 -0.080 0.000 1.044 430 I HN 0.261 nan 8.210 nan 0.000 0.408 431 N N 0.665 119.420 118.700 0.090 0.000 2.244 431 N HA -0.076 4.663 4.740 -0.001 0.000 0.183 431 N C 1.949 177.403 175.510 -0.094 0.000 1.016 431 N CA 1.001 54.107 53.050 0.093 0.000 0.866 431 N CB -0.237 38.364 38.487 0.191 0.000 0.980 431 N HN 0.331 nan 8.380 nan 0.000 0.430 432 L N 0.322 121.478 121.223 -0.111 0.000 2.012 432 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 432 L C 2.171 178.980 176.870 -0.101 0.000 1.073 432 L CA 0.962 55.698 54.840 -0.174 0.000 0.748 432 L CB -0.424 41.442 42.059 -0.322 0.000 0.891 432 L HN -0.026 nan 8.230 nan 0.000 0.431 433 V N -0.485 119.430 119.914 0.002 0.000 2.307 433 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 433 V C 2.564 178.652 176.094 -0.010 0.000 1.045 433 V CA 1.680 64.019 62.300 0.065 0.000 1.024 433 V CB -0.646 31.251 31.823 0.124 0.000 0.651 433 V HN 0.393 nan 8.190 nan 0.000 0.449 434 R N 0.121 120.614 120.500 -0.012 0.000 2.081 434 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 434 R C 2.461 178.648 176.300 -0.188 0.000 1.131 434 R CA 1.683 57.831 56.100 0.079 0.000 0.960 434 R CB -0.383 30.082 30.300 0.275 0.000 0.856 434 R HN 0.473 nan 8.270 nan 0.000 0.436 435 K N 0.805 120.713 120.400 -0.819 0.000 2.074 435 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 435 K C 2.299 178.604 176.600 -0.491 0.000 1.048 435 K CA 1.303 56.772 56.287 -1.365 0.000 0.926 435 K CB -0.057 31.628 32.500 -1.358 0.000 0.713 435 K HN -0.041 nan 8.250 nan 0.000 0.444 436 R N 0.647 120.997 120.500 -0.249 0.000 2.073 436 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 436 R C 2.069 178.346 176.300 -0.037 0.000 1.134 436 R CA 1.656 57.709 56.100 -0.079 0.000 0.952 436 R CB -0.619 29.687 30.300 0.010 0.000 0.850 436 R HN 0.337 nan 8.270 nan 0.000 0.433 437 A N -0.231 122.548 122.820 -0.067 0.000 1.940 437 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 437 A C 1.898 179.351 177.584 -0.218 0.000 1.176 437 A CA 1.297 53.222 52.037 -0.187 0.000 0.631 437 A CB -0.681 18.153 19.000 -0.276 0.000 0.814 437 A HN 0.477 nan 8.150 nan 0.000 0.446 438 Y N -0.554 119.723 120.300 -0.038 0.000 2.544 438 Y HA 0.290 4.840 4.550 -0.001 0.000 0.286 438 Y C 2.052 178.006 175.900 0.089 0.000 1.141 438 Y CA 0.230 58.356 58.100 0.044 0.000 1.299 438 Y CB -0.338 38.262 38.460 0.233 0.000 1.030 438 Y HN 0.536 nan 8.280 nan 0.000 0.543 439 G N 0.986 109.885 108.800 0.164 0.000 2.611 439 G HA2 -0.447 3.512 3.960 -0.001 0.000 0.301 439 G HA3 -0.447 3.512 3.960 -0.001 0.000 0.301 439 G C 0.996 176.014 174.900 0.195 0.000 1.233 439 G CA 0.658 45.835 45.100 0.127 0.000 0.993 439 G HN 0.341 nan 8.290 nan 0.000 0.553 440 N N 1.331 120.126 118.700 0.158 0.000 2.453 440 N HA 0.131 4.870 4.740 -0.001 0.000 0.183 440 N C 2.124 177.757 175.510 0.204 0.000 1.041 440 N CA 1.544 54.692 53.050 0.162 0.000 0.900 440 N CB -0.392 38.163 38.487 0.113 0.000 0.961 440 N HN 0.926 nan 8.380 nan 0.000 0.443 441 A N -0.387 122.582 122.820 0.248 0.000 2.251 441 A HA -0.023 4.296 4.320 -0.001 0.000 0.209 441 A C 0.497 178.335 177.584 0.423 0.000 1.187 441 A CA -0.577 51.638 52.037 0.296 0.000 0.823 441 A CB -0.600 18.570 19.000 0.283 0.000 0.846 441 A HN 0.440 nan 8.150 nan 0.000 0.486 442 W N 1.456 122.882 121.300 0.210 0.000 2.347 442 W HA 0.263 4.922 4.660 -0.001 0.000 0.333 442 W C -1.257 175.343 176.519 0.135 0.000 1.383 442 W CA 0.345 57.803 57.345 0.188 0.000 1.283 442 W CB 0.409 29.955 29.460 0.143 0.000 1.253 442 W HN 0.253 nan 8.180 nan 0.000 0.563 443 D N 4.997 125.135 120.400 -0.436 0.000 2.616 443 D HA 0.090 4.729 4.640 -0.001 0.000 0.238 443 D C 0.509 176.234 176.300 -0.958 0.000 1.354 443 D CA -0.309 53.342 54.000 -0.582 0.000 0.970 443 D CB 1.156 41.755 40.800 -0.334 0.000 1.369 443 D HN 0.554 nan 8.370 nan 0.000 0.585 444 E N 0.905 120.520 120.200 -0.974 0.000 2.153 444 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 444 E C 1.664 177.953 176.600 -0.518 0.000 0.988 444 E CA 1.656 57.566 56.400 -0.817 0.000 0.811 444 E CB 0.211 29.644 29.700 -0.444 0.000 0.746 444 E HN 0.685 nan 8.360 nan 0.000 0.466 445 T N -0.767 113.527 114.554 -0.434 0.000 2.867 445 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 445 T C 1.876 176.340 174.700 -0.394 0.000 1.057 445 T CA 0.736 62.638 62.100 -0.330 0.000 1.136 445 T CB -0.139 68.576 68.868 -0.256 0.000 0.874 445 T HN 0.074 nan 8.240 nan 0.000 0.466 446 L N -1.858 118.999 121.223 -0.610 0.000 2.253 446 L HA 0.262 4.601 4.340 -0.001 0.000 0.205 446 L C 1.713 178.107 176.870 -0.794 0.000 1.078 446 L CA 0.686 55.031 54.840 -0.825 0.000 0.805 446 L CB -0.019 41.223 42.059 -1.362 0.000 0.963 446 L HN 0.218 nan 8.230 nan 0.000 0.459 447 Y N -0.704 119.339 120.300 -0.429 0.000 2.471 447 Y HA 0.446 4.996 4.550 -0.001 0.000 0.249 447 Y C 1.037 176.830 175.900 -0.179 0.000 1.116 447 Y CA -0.990 56.866 58.100 -0.406 0.000 1.240 447 Y CB -0.157 37.796 38.460 -0.844 0.000 1.251 447 Y HN -0.097 nan 8.280 nan 0.000 0.527 448 A N 0.148 122.877 122.820 -0.152 0.000 2.388 448 A HA 0.267 4.586 4.320 -0.001 0.000 0.257 448 A C -1.116 176.560 177.584 0.154 0.000 1.095 448 A CA -0.244 51.861 52.037 0.112 0.000 0.791 448 A CB -0.178 18.815 19.000 -0.011 0.000 1.029 448 A HN 0.319 nan 8.150 nan 0.000 0.489 449 Y N 4.606 124.980 120.300 0.123 0.000 2.365 449 Y HA 0.444 4.994 4.550 -0.001 0.000 0.340 449 Y C -2.002 173.926 175.900 0.046 0.000 1.016 449 Y CA -2.182 55.965 58.100 0.078 0.000 1.196 449 Y CB 0.810 39.327 38.460 0.094 0.000 1.167 449 Y HN 0.485 nan 8.280 nan 0.000 0.509 450 P HA 0.120 nan 4.420 nan 0.000 0.284 450 P C -1.090 175.906 177.300 -0.507 0.000 1.253 450 P CA -0.555 62.324 63.100 -0.368 0.000 0.800 450 P CB 1.115 32.651 31.700 -0.273 0.000 0.961 451 E N 1.379 121.459 120.200 -0.200 0.000 2.415 451 E HA 0.271 4.620 4.350 -0.001 0.000 0.262 451 E C -0.780 175.753 176.600 -0.112 0.000 1.038 451 E CA -0.149 56.196 56.400 -0.091 0.000 0.921 451 E CB 0.350 30.046 29.700 -0.007 0.000 0.950 451 E HN 0.378 nan 8.360 nan 0.000 0.438 452 T N 1.096 115.628 114.554 -0.035 0.000 2.889 452 T HA 0.503 4.852 4.350 -0.001 0.000 0.315 452 T C -0.131 174.591 174.700 0.036 0.000 1.291 452 T CA -0.017 62.072 62.100 -0.019 0.000 1.028 452 T CB 1.384 70.231 68.868 -0.036 0.000 1.235 452 T HN 0.568 nan 8.240 nan 0.000 0.491 453 A N 1.971 124.813 122.820 0.037 0.000 2.218 453 A HA 0.231 4.550 4.320 -0.001 0.000 0.209 453 A C 0.863 178.501 177.584 0.091 0.000 1.168 453 A CA 0.141 52.215 52.037 0.062 0.000 0.804 453 A CB -0.246 18.784 19.000 0.049 0.000 0.834 453 A HN 0.811 nan 8.150 nan 0.000 0.482 454 D N -0.269 120.182 120.400 0.085 0.000 2.342 454 D HA 0.035 4.675 4.640 -0.001 0.000 0.260 454 D C 0.623 177.009 176.300 0.144 0.000 1.278 454 D CA -0.257 53.811 54.000 0.113 0.000 0.910 454 D CB 0.195 41.047 40.800 0.087 0.000 1.079 454 D HN 0.286 nan 8.370 nan 0.000 0.496 455 F N 3.536 123.513 119.950 0.045 0.000 2.120 455 F HA -0.252 4.274 4.527 -0.001 0.000 0.300 455 F C 2.106 177.930 175.800 0.041 0.000 1.095 455 F CA 1.586 59.611 58.000 0.041 0.000 1.249 455 F CB -0.134 38.882 39.000 0.027 0.000 0.995 455 F HN 0.324 nan 8.300 nan 0.000 0.480 456 T N -0.693 114.023 114.554 0.270 0.000 2.737 456 T HA -0.167 4.182 4.350 -0.001 0.000 0.265 456 T C 1.863 176.596 174.700 0.054 0.000 1.038 456 T CA 2.012 64.218 62.100 0.177 0.000 1.144 456 T CB -0.666 68.301 68.868 0.165 0.000 0.866 456 T HN 0.307 nan 8.240 nan 0.000 0.434 457 T N 2.682 117.284 114.554 0.080 0.000 2.746 457 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 457 T C 2.032 176.791 174.700 0.098 0.000 1.039 457 T CA 1.038 63.205 62.100 0.111 0.000 1.142 457 T CB -0.377 68.575 68.868 0.141 0.000 0.866 457 T HN 0.293 nan 8.240 nan 0.000 0.444 458 N N 0.917 119.637 118.700 0.033 0.000 2.058 458 N HA -0.095 4.645 4.740 -0.001 0.000 0.191 458 N C 1.990 177.357 175.510 -0.239 0.000 1.037 458 N CA 1.258 54.262 53.050 -0.077 0.000 0.848 458 N CB -0.476 37.923 38.487 -0.146 0.000 1.021 458 N HN 0.432 nan 8.380 nan 0.000 0.422 459 E N 0.897 120.889 120.200 -0.346 0.000 2.085 459 E HA -0.038 4.311 4.350 -0.001 0.000 0.194 459 E C 2.031 178.499 176.600 -0.220 0.000 0.994 459 E CA 0.802 57.011 56.400 -0.319 0.000 0.801 459 E CB -0.198 29.323 29.700 -0.299 0.000 0.743 459 E HN 0.300 nan 8.360 nan 0.000 0.453 460 L N -0.426 120.684 121.223 -0.187 0.000 2.156 460 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 460 L C 2.454 179.124 176.870 -0.333 0.000 1.095 460 L CA 0.829 55.492 54.840 -0.295 0.000 0.770 460 L CB -0.515 41.454 42.059 -0.150 0.000 0.914 460 L HN 0.208 nan 8.230 nan 0.000 0.439 461 A N 0.633 123.349 122.820 -0.174 0.000 1.902 461 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 461 A C 2.192 179.648 177.584 -0.214 0.000 1.181 461 A CA 1.437 53.357 52.037 -0.195 0.000 0.623 461 A CB -0.560 18.131 19.000 -0.516 0.000 0.818 461 A HN 0.321 nan 8.150 nan 0.000 0.443 462 I N -0.810 119.624 120.570 -0.227 0.000 2.179 462 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 462 I C 2.429 178.498 176.117 -0.080 0.000 1.088 462 I CA 1.246 62.461 61.300 -0.141 0.000 1.357 462 I CB -0.359 37.558 38.000 -0.138 0.000 1.051 462 I HN 0.402 nan 8.210 nan 0.000 0.409 463 L N 0.715 121.855 121.223 -0.138 0.000 2.013 463 L HA -0.295 4.045 4.340 -0.001 0.000 0.212 463 L C 2.446 179.299 176.870 -0.028 0.000 1.073 463 L CA 2.175 56.951 54.840 -0.107 0.000 0.753 463 L CB -0.878 41.045 42.059 -0.228 0.000 0.890 463 L HN 0.274 nan 8.230 nan 0.000 0.432 464 H N -2.011 117.051 119.070 -0.013 0.000 2.462 464 H HA -0.090 4.465 4.556 -0.001 0.000 0.292 464 H C 1.992 177.292 175.328 -0.046 0.000 1.049 464 H CA 0.717 56.745 56.048 -0.033 0.000 1.334 464 H CB 0.316 30.054 29.762 -0.040 0.000 1.404 464 H HN 0.364 nan 8.280 nan 0.000 0.544 465 E N 1.395 121.638 120.200 0.072 0.000 2.047 465 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 465 E C 1.818 178.467 176.600 0.082 0.000 0.987 465 E CA 1.089 57.516 56.400 0.046 0.000 0.799 465 E CB 0.135 29.854 29.700 0.032 0.000 0.752 465 E HN 0.292 nan 8.360 nan 0.000 0.449 466 K N 0.335 120.840 120.400 0.175 0.000 2.103 466 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 466 K C 1.616 178.394 176.600 0.296 0.000 1.048 466 K CA 1.392 57.908 56.287 0.382 0.000 0.930 466 K CB -0.133 32.597 32.500 0.384 0.000 0.716 466 K HN 0.166 nan 8.250 nan 0.000 0.444 467 D N 0.697 121.195 120.400 0.163 0.000 2.178 467 D HA -0.114 4.525 4.640 -0.001 0.000 0.201 467 D C 1.661 177.970 176.300 0.016 0.000 0.980 467 D CA 1.267 55.330 54.000 0.105 0.000 0.842 467 D CB 0.115 40.965 40.800 0.084 0.000 0.948 467 D HN 0.195 nan 8.370 nan 0.000 0.472 468 K N -0.071 120.292 120.400 -0.063 0.000 2.128 468 K HA -0.038 4.281 4.320 -0.001 0.000 0.202 468 K C 1.947 178.578 176.600 0.052 0.000 1.050 468 K CA 0.449 56.652 56.287 -0.141 0.000 0.966 468 K CB 0.176 32.482 32.500 -0.323 0.000 0.759 468 K HN -0.105 nan 8.250 nan 0.000 0.454 469 E N 0.083 120.233 120.200 -0.085 0.000 2.152 469 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 469 E C 0.172 176.573 176.600 -0.332 0.000 0.983 469 E CA 1.146 57.367 56.400 -0.297 0.000 0.818 469 E CB 0.195 29.513 29.700 -0.637 0.000 0.758 469 E HN 0.132 nan 8.360 nan 0.000 0.467 470 F N -0.010 120.064 119.950 0.208 0.000 2.850 470 F HA 0.371 4.897 4.527 -0.001 0.000 0.329 470 F C -0.126 175.716 175.800 0.071 0.000 1.182 470 F CA -0.729 57.375 58.000 0.173 0.000 1.270 470 F CB 0.152 39.280 39.000 0.213 0.000 0.979 470 F HN -0.148 nan 8.300 nan 0.000 0.506 471 I N 1.446 122.081 120.570 0.109 0.000 2.741 471 I HA -0.154 4.015 4.170 -0.001 0.000 0.288 471 I C 1.334 177.398 176.117 -0.089 0.000 1.192 471 I CA 0.941 62.202 61.300 -0.065 0.000 1.426 471 I CB 0.347 38.192 38.000 -0.257 0.000 1.367 471 I HN 0.481 nan 8.210 nan 0.000 0.563 472 Q N 3.557 123.363 119.800 0.010 0.000 2.465 472 Q HA -0.212 4.127 4.340 -0.001 0.000 0.248 472 Q C 0.067 175.974 176.000 -0.156 0.000 0.819 472 Q CA 1.246 56.983 55.803 -0.110 0.000 1.219 472 Q CB -0.552 27.973 28.738 -0.356 0.000 1.472 472 Q HN 0.807 nan 8.270 nan 0.000 0.630 473 E N -1.456 118.746 120.200 0.003 0.000 2.693 473 E HA 0.283 4.633 4.350 -0.001 0.000 0.214 473 E C 0.583 177.205 176.600 0.037 0.000 0.990 473 E CA 0.318 56.741 56.400 0.038 0.000 1.047 473 E CB 0.993 30.837 29.700 0.240 0.000 1.039 473 E HN 0.501 nan 8.360 nan 0.000 0.475 474 G N 1.930 110.744 108.800 0.025 0.000 2.198 474 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.257 474 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.257 474 G C 0.802 175.721 174.900 0.032 0.000 1.042 474 G CA 0.257 45.337 45.100 -0.034 0.000 0.791 474 G HN 0.170 nan 8.290 nan 0.000 0.502 475 Q N -0.974 118.895 119.800 0.115 0.000 2.442 475 Q HA 0.215 4.554 4.340 -0.001 0.000 0.228 475 Q C 2.403 178.518 176.000 0.192 0.000 0.902 475 Q CA 0.669 56.595 55.803 0.205 0.000 0.933 475 Q CB -0.072 28.778 28.738 0.186 0.000 1.071 475 Q HN 0.638 nan 8.270 nan 0.000 0.562 476 R N 0.537 121.142 120.500 0.176 0.000 2.091 476 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 476 R C 1.957 178.363 176.300 0.176 0.000 1.136 476 R CA 1.420 57.633 56.100 0.188 0.000 0.959 476 R CB -0.237 30.192 30.300 0.215 0.000 0.856 476 R HN 0.394 nan 8.270 nan 0.000 0.437 477 W N 0.318 121.560 121.300 -0.096 0.000 2.338 477 W HA -0.241 4.418 4.660 -0.001 0.000 0.304 477 W C 1.062 177.571 176.519 -0.017 0.000 1.212 477 W CA 1.100 58.338 57.345 -0.178 0.000 1.264 477 W CB -0.489 28.704 29.460 -0.444 0.000 1.142 477 W HN 0.224 nan 8.180 nan 0.000 0.512 478 W N 0.972 122.299 121.300 0.045 0.000 2.381 478 W HA -0.195 4.464 4.660 -0.001 0.000 0.301 478 W C 2.284 178.803 176.519 -0.000 0.000 1.205 478 W CA 0.444 57.809 57.345 0.033 0.000 1.285 478 W CB -0.838 28.726 29.460 0.174 0.000 1.133 478 W HN -0.195 nan 8.180 nan 0.000 0.521 479 D N 0.779 121.323 120.400 0.240 0.000 2.133 479 D HA -0.193 4.446 4.640 -0.001 0.000 0.195 479 D C 2.094 178.378 176.300 -0.027 0.000 0.997 479 D CA 1.484 55.549 54.000 0.108 0.000 0.840 479 D CB -0.800 40.070 40.800 0.117 0.000 0.947 479 D HN 0.208 nan 8.370 nan 0.000 0.452 480 L N 0.303 121.474 121.223 -0.086 0.000 2.156 480 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 480 L C 2.558 179.221 176.870 -0.346 0.000 1.095 480 L CA 0.692 55.425 54.840 -0.179 0.000 0.770 480 L CB -0.143 41.838 42.059 -0.130 0.000 0.914 480 L HN -0.091 nan 8.230 nan 0.000 0.439 481 R N -0.188 120.026 120.500 -0.477 0.000 2.092 481 R HA -0.016 4.323 4.340 -0.001 0.000 0.231 481 R C 1.404 177.425 176.300 -0.464 0.000 1.119 481 R CA 0.720 56.519 56.100 -0.503 0.000 0.970 481 R CB -0.262 29.824 30.300 -0.356 0.000 0.864 481 R HN 0.344 nan 8.270 nan 0.000 0.440 485 L N 1.403 122.702 121.223 0.126 0.000 2.093 485 L HA 0.286 4.625 4.340 -0.001 0.000 0.208 485 L C 1.105 178.109 176.870 0.223 0.000 1.085 485 L CA 2.508 57.436 54.840 0.147 0.000 0.755 485 L CB -0.413 41.701 42.059 0.091 0.000 0.904 485 L HN 1.184 nan 8.230 nan 0.000 0.435 486 T N -3.869 110.718 114.554 0.056 0.000 2.883 486 T HA 0.272 4.622 4.350 -0.001 0.000 0.296 486 T C -0.482 173.762 174.700 -0.761 0.000 1.117 486 T CA -1.000 60.949 62.100 -0.252 0.000 1.006 486 T CB 1.343 70.120 68.868 -0.151 0.000 1.191 486 T HN 0.035 nan 8.240 nan 0.000 0.508 487 K N 0.360 119.940 120.400 -1.366 0.000 2.453 487 K HA 0.363 4.682 4.320 -0.001 0.000 0.280 487 K C 1.421 177.774 176.600 -0.411 0.000 1.045 487 K CA 1.346 57.028 56.287 -1.010 0.000 1.059 487 K CB -0.650 31.415 32.500 -0.725 0.000 0.901 487 K HN 1.205 nan 8.250 nan 0.000 0.475 488 G N 2.671 111.320 108.800 -0.252 0.000 2.155 488 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.257 488 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.257 488 G C 0.388 175.227 174.900 -0.103 0.000 0.983 488 G CA 0.200 45.221 45.100 -0.132 0.000 0.676 488 G HN 0.915 nan 8.290 nan 0.000 0.528 489 G N -1.152 107.577 108.800 -0.119 0.000 2.695 489 G HA2 0.597 4.556 3.960 -0.001 0.000 0.213 489 G HA3 0.597 4.556 3.960 -0.001 0.000 0.213 489 G C 0.131 175.024 174.900 -0.012 0.000 1.406 489 G CA 0.424 45.485 45.100 -0.065 0.000 1.049 489 G HN 0.599 nan 8.290 nan 0.000 0.573 490 T N 2.655 117.224 114.554 0.024 0.000 2.832 490 T HA 0.413 4.762 4.350 -0.001 0.000 0.296 490 T C -2.335 172.420 174.700 0.091 0.000 0.968 490 T CA -0.532 61.618 62.100 0.083 0.000 1.107 490 T CB 1.426 70.353 68.868 0.099 0.000 0.916 490 T HN 0.112 nan 8.240 nan 0.000 0.517 491 P HA 0.086 nan 4.420 nan 0.000 0.264 491 P C 0.881 178.166 177.300 -0.024 0.000 1.183 491 P CA -0.016 63.074 63.100 -0.017 0.000 0.763 491 P CB 0.435 32.064 31.700 -0.119 0.000 0.807 492 L N 3.138 124.323 121.223 -0.064 0.000 2.265 492 L HA -0.139 4.200 4.340 -0.001 0.000 0.215 492 L C 2.334 179.167 176.870 -0.062 0.000 1.117 492 L CA 0.971 55.792 54.840 -0.031 0.000 0.782 492 L CB -0.491 41.548 42.059 -0.034 0.000 0.914 492 L HN 0.284 nan 8.230 nan 0.000 0.441 493 V N -0.329 119.459 119.914 -0.210 0.000 2.568 493 V HA -0.283 3.836 4.120 -0.001 0.000 0.253 493 V C 1.736 177.727 176.094 -0.170 0.000 1.072 493 V CA 1.811 63.953 62.300 -0.263 0.000 1.084 493 V CB -0.348 31.166 31.823 -0.515 0.000 0.676 493 V HN 0.317 nan 8.190 nan 0.000 0.469 494 F N -0.613 119.349 119.950 0.020 0.000 2.693 494 F HA 0.340 4.866 4.527 -0.001 0.000 0.303 494 F C 0.856 176.673 175.800 0.027 0.000 1.097 494 F CA -0.743 57.272 58.000 0.025 0.000 1.330 494 F CB -0.706 38.300 39.000 0.011 0.000 1.067 494 F HN 0.132 nan 8.300 nan 0.000 0.565 495 C N 0.636 120.038 119.300 0.170 0.000 2.507 495 C HA 0.249 4.708 4.460 -0.001 0.000 0.319 495 C C 1.788 176.837 174.990 0.099 0.000 1.208 495 C CA -1.433 57.659 59.018 0.123 0.000 1.619 495 C CB 1.701 29.500 27.740 0.099 0.000 2.230 495 C HN 0.538 nan 8.230 nan 0.000 0.492 496 K N 1.024 121.477 120.400 0.088 0.000 2.211 496 K HA -0.189 4.130 4.320 -0.001 0.000 0.204 496 K C 0.760 177.410 176.600 0.083 0.000 1.047 496 K CA 1.934 58.268 56.287 0.079 0.000 0.935 496 K CB 0.026 32.565 32.500 0.066 0.000 0.728 496 K HN 0.660 nan 8.250 nan 0.000 0.452 497 E N 0.934 121.184 120.200 0.083 0.000 2.338 497 E HA -0.054 4.295 4.350 -0.001 0.000 0.197 497 E C 1.974 178.634 176.600 0.101 0.000 1.007 497 E CA 1.106 57.562 56.400 0.094 0.000 0.849 497 E CB -0.180 29.568 29.700 0.081 0.000 0.774 497 E HN 0.609 nan 8.360 nan 0.000 0.506 498 G N 0.435 109.285 108.800 0.082 0.000 2.623 498 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.214 498 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.214 498 G C 0.685 175.649 174.900 0.107 0.000 1.138 498 G CA 0.411 45.556 45.100 0.075 0.000 0.794 498 G HN 0.330 nan 8.290 nan 0.000 0.535 499 S N -0.346 115.418 115.700 0.107 0.000 2.632 499 S HA 0.346 4.815 4.470 -0.001 0.000 0.267 499 S C 1.253 175.915 174.600 0.103 0.000 1.276 499 S CA -0.583 57.678 58.200 0.102 0.000 0.998 499 S CB 1.592 64.843 63.200 0.085 0.000 0.953 499 S HN 0.024 nan 8.310 nan 0.000 0.547 500 L N 0.872 122.145 121.223 0.083 0.000 2.056 500 L HA 0.157 4.496 4.340 -0.001 0.000 0.207 500 L C 1.869 178.754 176.870 0.024 0.000 1.078 500 L CA 1.662 56.536 54.840 0.056 0.000 0.749 500 L CB -0.727 41.361 42.059 0.049 0.000 0.901 500 L HN 0.847 nan 8.230 nan 0.000 0.433 501 L N -1.196 120.045 121.223 0.030 0.000 2.477 501 L HA 0.293 4.633 4.340 -0.001 0.000 0.220 501 L C 1.533 178.419 176.870 0.026 0.000 1.106 501 L CA 0.572 55.422 54.840 0.016 0.000 0.851 501 L CB -0.373 41.696 42.059 0.016 0.000 0.994 501 L HN 0.512 nan 8.230 nan 0.000 0.462 502 G N 0.874 109.703 108.800 0.048 0.000 2.141 502 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.242 502 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.242 502 G C 0.482 175.413 174.900 0.052 0.000 0.982 502 G CA 0.582 45.718 45.100 0.059 0.000 0.662 502 G HN 0.511 nan 8.290 nan 0.000 0.527 503 D N -0.231 120.197 120.400 0.046 0.000 2.323 503 D HA 0.542 5.181 4.640 -0.001 0.000 0.218 503 D C 1.165 177.492 176.300 0.044 0.000 0.973 503 D CA 1.290 55.313 54.000 0.039 0.000 0.890 503 D CB -0.135 40.683 40.800 0.030 0.000 1.011 503 D HN 1.398 nan 8.370 nan 0.000 0.499 504 A N 0.332 123.183 122.820 0.052 0.000 2.549 504 A HA 0.602 4.921 4.320 -0.001 0.000 0.297 504 A C -2.878 174.750 177.584 0.073 0.000 1.061 504 A CA -1.389 50.683 52.037 0.057 0.000 0.690 504 A CB 1.623 20.653 19.000 0.049 0.000 1.287 504 A HN -0.081 nan 8.150 nan 0.000 0.402 505 P HA 0.238 nan 4.420 nan 0.000 0.269 505 P C 0.642 178.010 177.300 0.113 0.000 1.209 505 P CA -0.077 63.090 63.100 0.112 0.000 0.776 505 P CB 0.709 32.498 31.700 0.148 0.000 0.876 506 I N 0.896 121.536 120.570 0.117 0.000 2.252 506 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 506 I C 1.097 177.294 176.117 0.134 0.000 1.102 506 I CA 1.381 62.754 61.300 0.121 0.000 1.385 506 I CB -0.131 37.956 38.000 0.145 0.000 1.064 506 I HN 0.214 nan 8.210 nan 0.000 0.414 507 L N 0.610 121.936 121.223 0.172 0.000 2.346 507 L HA 0.315 4.654 4.340 -0.001 0.000 0.276 507 L C -0.165 176.903 176.870 0.331 0.000 1.006 507 L CA -0.705 54.280 54.840 0.241 0.000 0.817 507 L CB 1.474 43.703 42.059 0.284 0.000 1.272 507 L HN 0.081 nan 8.230 nan 0.000 0.421 508 N N 2.755 121.580 118.700 0.208 0.000 2.420 508 N HA 0.004 4.744 4.740 -0.001 0.000 0.262 508 N C 0.566 176.100 175.510 0.041 0.000 1.144 508 N CA 0.261 53.385 53.050 0.123 0.000 0.952 508 N CB 1.365 39.889 38.487 0.063 0.000 1.081 508 N HN 0.628 nan 8.380 nan 0.000 0.480 509 K N 2.101 122.400 120.400 -0.167 0.000 2.148 509 K HA -0.111 4.208 4.320 -0.001 0.000 0.204 509 K C 1.672 178.070 176.600 -0.337 0.000 1.050 509 K CA 1.400 57.288 56.287 -0.664 0.000 0.942 509 K CB 0.093 32.026 32.500 -0.945 0.000 0.724 509 K HN 0.646 nan 8.250 nan 0.000 0.446 510 S N -0.718 114.880 115.700 -0.169 0.000 2.406 510 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 510 S C 1.825 176.398 174.600 -0.046 0.000 1.020 510 S CA 1.383 59.524 58.200 -0.099 0.000 0.965 510 S CB -0.183 62.979 63.200 -0.064 0.000 0.798 510 S HN 0.471 nan 8.310 nan 0.000 0.488 511 T N -1.999 112.548 114.554 -0.012 0.000 2.959 511 T HA 0.367 4.716 4.350 -0.001 0.000 0.254 511 T C 0.960 175.729 174.700 0.115 0.000 1.003 511 T CA -0.174 61.950 62.100 0.040 0.000 0.950 511 T CB -0.007 68.884 68.868 0.039 0.000 1.090 511 T HN 0.424 nan 8.240 nan 0.000 0.503 512 E N 0.477 120.726 120.200 0.082 0.000 2.660 512 E HA 0.519 4.868 4.350 -0.001 0.000 0.216 512 E C 1.785 178.413 176.600 0.046 0.000 0.986 512 E CA 0.065 56.480 56.400 0.025 0.000 1.037 512 E CB 0.573 30.299 29.700 0.044 0.000 1.041 512 E HN 0.499 nan 8.360 nan 0.000 0.480 513 A N 2.035 124.918 122.820 0.104 0.000 1.948 513 A HA -0.261 4.058 4.320 -0.001 0.000 0.220 513 A C 2.057 179.737 177.584 0.159 0.000 1.177 513 A CA 1.909 54.051 52.037 0.176 0.000 0.636 513 A CB -0.878 18.141 19.000 0.030 0.000 0.815 513 A HN 0.508 nan 8.150 nan 0.000 0.449 514 H N -0.607 118.453 119.070 -0.016 0.000 2.456 514 H HA 0.018 4.573 4.556 -0.001 0.000 0.296 514 H C 1.221 176.464 175.328 -0.142 0.000 1.079 514 H CA 1.463 57.432 56.048 -0.131 0.000 1.322 514 H CB -0.381 29.170 29.762 -0.352 0.000 1.388 514 H HN 0.496 nan 8.280 nan 0.000 0.538 515 K N 0.777 120.808 120.400 -0.615 0.000 2.555 515 K HA 0.089 4.409 4.320 -0.001 0.000 0.193 515 K C 2.153 178.743 176.600 -0.016 0.000 1.032 515 K CA 0.053 56.139 56.287 -0.334 0.000 1.004 515 K CB 0.192 32.496 32.500 -0.327 0.000 0.804 515 K HN 0.267 nan 8.250 nan 0.000 0.496 516 L N 0.694 121.985 121.223 0.113 0.000 2.131 516 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 516 L C 1.024 178.098 176.870 0.340 0.000 1.092 516 L CA 0.997 55.977 54.840 0.234 0.000 0.759 516 L CB -0.273 41.883 42.059 0.161 0.000 0.903 516 L HN 0.135 nan 8.230 nan 0.000 0.435 517 L N -2.196 119.192 121.223 0.274 0.000 2.358 517 L HA 0.290 4.630 4.340 -0.001 0.000 0.268 517 L C -0.920 176.152 176.870 0.338 0.000 1.032 517 L CA -0.855 54.184 54.840 0.331 0.000 0.805 517 L CB 0.959 43.185 42.059 0.279 0.000 1.253 517 L HN -0.085 nan 8.230 nan 0.000 0.452 518 W N 1.156 122.356 121.300 -0.167 0.000 2.449 518 W HA 0.472 5.132 4.660 -0.001 0.000 0.331 518 W C -2.131 174.312 176.519 -0.127 0.000 1.119 518 W CA -2.147 55.011 57.345 -0.313 0.000 1.240 518 W CB 0.086 29.244 29.460 -0.504 0.000 1.251 518 W HN 0.136 nan 8.180 nan 0.000 0.576 519 P HA 0.435 nan 4.420 nan 0.000 0.280 519 P C -0.604 176.717 177.300 0.036 0.000 1.272 519 P CA -0.433 62.479 63.100 -0.314 0.000 0.819 519 P CB 1.535 32.738 31.700 -0.828 0.000 1.122 520 I N -2.833 117.708 120.570 -0.048 0.000 2.707 520 I HA 0.552 4.721 4.170 -0.001 0.000 0.309 520 I C -0.370 175.691 176.117 -0.094 0.000 1.001 520 I CA -1.411 59.807 61.300 -0.135 0.000 1.129 520 I CB 1.323 39.096 38.000 -0.379 0.000 1.308 520 I HN 0.078 nan 8.210 nan 0.000 0.466 521 E N 2.817 122.957 120.200 -0.100 0.000 2.384 521 E HA 0.045 4.394 4.350 -0.001 0.000 0.266 521 E C 0.703 177.276 176.600 -0.045 0.000 1.012 521 E CA -0.203 56.163 56.400 -0.056 0.000 0.901 521 E CB 0.959 30.625 29.700 -0.056 0.000 0.967 521 E HN 0.602 nan 8.360 nan 0.000 0.435 522 K N 2.158 122.545 120.400 -0.021 0.000 2.144 522 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 522 K C 0.577 177.171 176.600 -0.011 0.000 1.047 522 K CA 1.662 57.945 56.287 -0.007 0.000 0.927 522 K CB -0.297 32.204 32.500 0.002 0.000 0.716 522 K HN 0.777 nan 8.250 nan 0.000 0.454 526 N N 1.234 119.947 118.700 0.022 0.000 2.120 526 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 526 N C 1.299 176.836 175.510 0.045 0.000 1.024 526 N CA 1.235 54.303 53.050 0.030 0.000 0.852 526 N CB -0.047 38.452 38.487 0.020 0.000 1.003 526 N HN 0.212 nan 8.380 nan 0.000 0.424 527 K N 0.428 120.852 120.400 0.040 0.000 2.432 527 K HA 0.043 4.362 4.320 -0.001 0.000 0.196 527 K C -0.095 176.573 176.600 0.114 0.000 1.038 527 K CA 0.329 56.653 56.287 0.060 0.000 0.986 527 K CB 0.068 32.580 32.500 0.020 0.000 0.782 527 K HN 0.119 nan 8.250 nan 0.000 0.485 528 D N 0.162 120.623 120.400 0.102 0.000 2.346 528 D HA 0.194 4.833 4.640 -0.001 0.000 0.255 528 D C -2.284 174.112 176.300 0.160 0.000 1.276 528 D CA -2.055 52.036 54.000 0.152 0.000 0.941 528 D CB 1.595 42.401 40.800 0.011 0.000 1.199 528 D HN -0.213 nan 8.370 nan 0.000 0.537 529 P HA 0.037 nan 4.420 nan 0.000 0.230 529 P C 0.942 178.303 177.300 0.101 0.000 1.158 529 P CA 0.449 63.613 63.100 0.108 0.000 0.769 529 P CB 0.376 32.114 31.700 0.063 0.000 0.807 530 A N -0.893 122.012 122.820 0.143 0.000 2.067 530 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 530 A C 1.082 178.717 177.584 0.084 0.000 1.156 530 A CA 0.487 52.587 52.037 0.105 0.000 0.683 530 A CB -0.811 18.264 19.000 0.125 0.000 0.808 530 A HN 0.138 nan 8.150 nan 0.000 0.455 531 L N 0.703 121.980 121.223 0.090 0.000 2.371 531 L HA 0.323 4.662 4.340 -0.001 0.000 0.272 531 L C -0.031 176.891 176.870 0.086 0.000 1.124 531 L CA -0.199 54.698 54.840 0.095 0.000 0.816 531 L CB 1.039 43.159 42.059 0.102 0.000 1.129 531 L HN 0.324 nan 8.230 nan 0.000 0.448 532 E N 1.182 121.440 120.200 0.098 0.000 2.244 532 E HA 0.266 4.615 4.350 -0.001 0.000 0.266 532 E C -0.977 175.687 176.600 0.107 0.000 0.914 532 E CA -0.936 55.519 56.400 0.092 0.000 0.794 532 E CB 2.170 31.924 29.700 0.090 0.000 1.210 532 E HN 0.340 nan 8.360 nan 0.000 0.414 533 Q N 0.761 120.621 119.800 0.101 0.000 2.474 533 Q HA 0.045 4.384 4.340 -0.001 0.000 0.256 533 Q C -0.742 175.361 176.000 0.172 0.000 1.048 533 Q CA 0.515 56.387 55.803 0.115 0.000 0.922 533 Q CB 0.560 29.371 28.738 0.121 0.000 1.288 533 Q HN 0.423 nan 8.270 nan 0.000 0.484 534 T N 5.609 120.290 114.554 0.213 0.000 2.940 534 T HA 0.211 4.560 4.350 -0.001 0.000 0.309 534 T C -2.225 172.698 174.700 0.372 0.000 1.056 534 T CA -0.734 61.551 62.100 0.308 0.000 1.137 534 T CB 0.316 69.403 68.868 0.365 0.000 0.976 534 T HN 0.553 nan 8.240 nan 0.000 0.547 535 P HA 0.212 nan 4.420 nan 0.000 0.266 535 P C 1.113 178.526 177.300 0.187 0.000 1.195 535 P CA 0.814 64.036 63.100 0.203 0.000 0.768 535 P CB 0.305 32.097 31.700 0.154 0.000 0.838 536 G N 0.763 109.607 108.800 0.075 0.000 2.284 536 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.247 536 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.247 536 G C -0.084 174.633 174.900 -0.305 0.000 1.012 536 G CA -0.312 44.728 45.100 -0.099 0.000 0.618 536 G HN 0.441 nan 8.290 nan 0.000 0.521 537 Y N 2.139 122.433 120.300 -0.010 0.000 2.397 537 Y HA 0.502 5.051 4.550 -0.001 0.000 0.335 537 Y C 1.448 177.337 175.900 -0.020 0.000 1.213 537 Y CA -0.154 57.948 58.100 0.004 0.000 1.391 537 Y CB 0.621 39.172 38.460 0.152 0.000 1.293 537 Y HN -0.015 nan 8.280 nan 0.000 0.557 538 K N 0.000 120.484 120.400 0.139 0.000 2.780 538 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 538 K CA 0.000 56.341 56.287 0.090 0.000 0.838 538 K CB 0.000 32.540 32.500 0.067 0.000 1.064 538 K HN 0.000 nan 8.250 nan 0.000 0.543