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 3cge_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNYVIIGGDA AGMSAAMQIV RNDENANVVT LEKGEIYSYA QCGLPYVISG DATA SEQUENCE AIASTEKLIA RNVKTFRDKY GIDAKVRHEV TKVDTEKKIV YAEHTKTKDV DATA SEQUENCE FEFSYDRLLI ATGVRPVMPE WEGRDLQGVH LLKTIPDAER ILKTLETNKV DATA SEQUENCE EDVTIIGGGA IGLEMAETFV ELGKKVRMIE RNDHIGTIYD GDMAEYIYKE DATA SEQUENCE ADKHHIEILT NENVKAFKGN ERVEAVETDK GTYKADLVLV SVGVKPNTDF DATA SEQUENCE LEGTNIRTNH KGAIEVNAYM QTNVQDVYAA GDCATHYHVI KEIHDHIPIG DATA SEQUENCE TTANKQGRLA GLNMLDKRRA FKGTLGTGII KFMNLTLART GLNEKEAKGL DATA SEQUENCE HIPYKTVKVD STNMAGYYPN AKPLYLKLLY RSDTKQLLGG QVIGEEGVDK DATA SEQUENCE RIDVIAMALF NKMSIHDLED VDLSYAPPYN SVWDPIQQAA RRAE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.208 176.300 -0.153 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 N N 1.159 119.722 118.700 -0.228 0.000 2.469 2 N HA 0.398 5.138 4.740 -0.001 0.000 0.239 2 N C -1.889 173.499 175.510 -0.204 0.000 1.053 2 N CA -0.309 52.669 53.050 -0.120 0.000 0.937 2 N CB 0.510 38.985 38.487 -0.019 0.000 1.163 2 N HN 0.213 nan 8.380 nan 0.000 0.509 3 Y N 0.910 121.244 120.300 0.055 0.000 2.330 3 Y HA 0.446 4.996 4.550 -0.001 0.000 0.336 3 Y C 0.181 176.089 175.900 0.013 0.000 1.036 3 Y CA -0.957 57.161 58.100 0.031 0.000 1.125 3 Y CB 1.097 39.545 38.460 -0.020 0.000 1.194 3 Y HN 0.098 nan 8.280 nan 0.000 0.469 4 V N 5.472 125.464 119.914 0.130 0.000 2.540 4 V HA 0.488 4.607 4.120 -0.001 0.000 0.302 4 V C -0.370 175.702 176.094 -0.037 0.000 1.035 4 V CA -0.923 61.390 62.300 0.021 0.000 0.873 4 V CB 1.821 33.660 31.823 0.026 0.000 0.992 4 V HN 0.595 nan 8.190 nan 0.000 0.428 5 I N 5.295 125.823 120.570 -0.070 0.000 2.466 5 I HA 0.502 4.672 4.170 -0.001 0.000 0.289 5 I C -0.687 175.370 176.117 -0.101 0.000 1.026 5 I CA -0.410 60.843 61.300 -0.078 0.000 1.078 5 I CB 2.079 40.029 38.000 -0.083 0.000 1.249 5 I HN 0.425 nan 8.210 nan 0.000 0.429 6 I N 5.603 126.127 120.570 -0.076 0.000 2.312 6 I HA 0.651 4.820 4.170 -0.001 0.000 0.290 6 I C 0.460 176.524 176.117 -0.089 0.000 1.008 6 I CA -0.317 60.931 61.300 -0.088 0.000 1.226 6 I CB 1.145 39.118 38.000 -0.044 0.000 1.371 6 I HN 0.819 nan 8.210 nan 0.000 0.468 7 G N 3.636 112.350 108.800 -0.143 0.000 3.233 7 G HA2 0.043 4.003 3.960 -0.001 0.000 0.686 7 G HA3 0.043 4.003 3.960 -0.001 0.000 0.686 7 G C -0.079 174.680 174.900 -0.236 0.000 1.153 7 G CA -0.502 44.499 45.100 -0.164 0.000 0.853 7 G HN 0.993 nan 8.290 nan 0.000 0.582 8 G N 0.682 109.245 108.800 -0.395 0.000 4.098 8 G HA2 0.519 4.479 3.960 -0.001 0.000 0.300 8 G HA3 0.519 4.479 3.960 -0.001 0.000 0.300 8 G C 0.097 174.768 174.900 -0.382 0.000 1.187 8 G CA 0.894 45.620 45.100 -0.623 0.000 0.964 8 G HN 0.737 nan 8.290 nan 0.000 0.559 9 D N -0.287 119.989 120.400 -0.208 0.000 2.574 9 D HA 0.580 5.220 4.640 -0.001 0.000 0.210 9 D C 2.202 178.438 176.300 -0.107 0.000 1.277 9 D CA 0.327 54.240 54.000 -0.144 0.000 1.121 9 D CB 0.543 41.224 40.800 -0.199 0.000 1.192 9 D HN -0.033 nan 8.370 nan 0.000 0.602 10 A N 0.104 122.850 122.820 -0.123 0.000 1.865 10 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 10 A C 2.074 179.617 177.584 -0.067 0.000 1.191 10 A CA 3.047 55.032 52.037 -0.087 0.000 0.623 10 A CB -1.287 17.653 19.000 -0.101 0.000 0.826 10 A HN 0.422 nan 8.150 nan 0.000 0.444 11 A N -0.889 121.890 122.820 -0.070 0.000 1.898 11 A HA 0.249 4.568 4.320 -0.001 0.000 0.214 11 A C 2.413 179.957 177.584 -0.068 0.000 1.183 11 A CA 1.707 53.709 52.037 -0.059 0.000 0.622 11 A CB -1.325 17.649 19.000 -0.043 0.000 0.824 11 A HN 0.717 nan 8.150 nan 0.000 0.444 12 G N -0.662 108.089 108.800 -0.082 0.000 2.421 12 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.216 12 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.216 12 G C 1.417 176.246 174.900 -0.118 0.000 1.171 12 G CA 1.368 46.408 45.100 -0.100 0.000 0.775 12 G HN 0.340 nan 8.290 nan 0.000 0.543 13 M N 1.144 120.673 119.600 -0.119 0.000 2.349 13 M HA 0.155 4.635 4.480 -0.001 0.000 0.266 13 M C 2.633 178.893 176.300 -0.066 0.000 1.076 13 M CA 0.462 55.681 55.300 -0.136 0.000 1.126 13 M CB -0.877 31.648 32.600 -0.125 0.000 1.392 13 M HN 0.126 nan 8.290 nan 0.000 0.440 14 S N 1.326 116.995 115.700 -0.052 0.000 2.368 14 S HA -0.064 4.406 4.470 -0.001 0.000 0.225 14 S C 2.144 176.699 174.600 -0.076 0.000 1.030 14 S CA 1.355 59.525 58.200 -0.050 0.000 0.999 14 S CB -0.301 62.874 63.200 -0.042 0.000 0.844 14 S HN 0.564 nan 8.310 nan 0.000 0.459 15 A N 1.731 124.497 122.820 -0.091 0.000 1.858 15 A HA 0.090 4.409 4.320 -0.001 0.000 0.216 15 A C 2.397 179.890 177.584 -0.151 0.000 1.190 15 A CA 1.764 53.731 52.037 -0.118 0.000 0.617 15 A CB -1.260 17.671 19.000 -0.116 0.000 0.827 15 A HN 0.517 nan 8.150 nan 0.000 0.443 16 A N -0.967 121.765 122.820 -0.148 0.000 1.917 16 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 16 A C 2.163 179.657 177.584 -0.149 0.000 1.182 16 A CA 2.243 54.184 52.037 -0.160 0.000 0.633 16 A CB -0.514 18.380 19.000 -0.175 0.000 0.819 16 A HN 0.431 nan 8.150 nan 0.000 0.448 17 M N -0.620 118.900 119.600 -0.132 0.000 2.117 17 M HA -0.126 4.353 4.480 -0.001 0.000 0.262 17 M C 2.233 178.447 176.300 -0.143 0.000 1.065 17 M CA 1.241 56.444 55.300 -0.162 0.000 1.114 17 M CB -1.441 31.066 32.600 -0.155 0.000 1.361 17 M HN 0.415 nan 8.290 nan 0.000 0.408 18 Q N 0.156 119.879 119.800 -0.128 0.000 2.061 18 Q HA -0.081 4.259 4.340 -0.001 0.000 0.204 18 Q C 2.266 178.174 176.000 -0.153 0.000 0.984 18 Q CA 1.555 57.286 55.803 -0.121 0.000 0.846 18 Q CB -0.666 28.006 28.738 -0.111 0.000 0.902 18 Q HN 0.550 nan 8.270 nan 0.000 0.421 19 I N -0.165 120.270 120.570 -0.224 0.000 2.226 19 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 19 I C 2.340 178.333 176.117 -0.207 0.000 1.100 19 I CA 0.728 61.832 61.300 -0.326 0.000 1.374 19 I CB -0.305 37.351 38.000 -0.574 0.000 1.057 19 I HN -0.036 nan 8.210 nan 0.000 0.413 20 V N 0.669 120.498 119.914 -0.141 0.000 2.427 20 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 20 V C 2.532 178.614 176.094 -0.020 0.000 1.051 20 V CA 1.726 63.995 62.300 -0.052 0.000 1.048 20 V CB -0.648 31.172 31.823 -0.006 0.000 0.666 20 V HN 0.348 nan 8.190 nan 0.000 0.456 21 R N 0.005 120.478 120.500 -0.045 0.000 2.153 21 R HA -0.015 4.324 4.340 -0.001 0.000 0.218 21 R C 1.106 177.393 176.300 -0.021 0.000 1.072 21 R CA 1.324 57.412 56.100 -0.019 0.000 0.990 21 R CB -0.111 30.170 30.300 -0.033 0.000 0.889 21 R HN 0.577 nan 8.270 nan 0.000 0.452 22 N N -0.038 118.635 118.700 -0.045 0.000 2.234 22 N HA 0.014 4.754 4.740 -0.001 0.000 0.227 22 N C -1.285 174.209 175.510 -0.027 0.000 1.151 22 N CA -0.058 52.971 53.050 -0.035 0.000 0.865 22 N CB 0.923 39.382 38.487 -0.046 0.000 1.066 22 N HN -0.034 nan 8.380 nan 0.000 0.515 23 D N -0.023 120.365 120.400 -0.021 0.000 2.333 23 D HA 0.071 4.710 4.640 -0.001 0.000 0.225 23 D C 0.154 176.470 176.300 0.026 0.000 1.345 23 D CA -0.196 53.811 54.000 0.011 0.000 0.971 23 D CB 0.728 41.543 40.800 0.026 0.000 1.451 23 D HN -0.202 nan 8.370 nan 0.000 0.561 24 E N 1.771 121.990 120.200 0.032 0.000 2.338 24 E HA -0.027 4.322 4.350 -0.001 0.000 0.197 24 E C 0.633 177.262 176.600 0.048 0.000 1.007 24 E CA 0.625 57.047 56.400 0.037 0.000 0.849 24 E CB 0.034 29.752 29.700 0.030 0.000 0.774 24 E HN 0.558 nan 8.360 nan 0.000 0.506 25 N N 0.254 118.990 118.700 0.059 0.000 2.336 25 N HA 0.094 4.834 4.740 -0.001 0.000 0.189 25 N C 0.176 175.745 175.510 0.099 0.000 1.113 25 N CA 0.086 53.176 53.050 0.067 0.000 0.858 25 N CB 0.417 38.938 38.487 0.058 0.000 0.970 25 N HN -0.018 nan 8.380 nan 0.000 0.471 26 A N 1.136 124.037 122.820 0.134 0.000 2.477 26 A HA 0.122 4.442 4.320 -0.001 0.000 0.246 26 A C 0.008 177.694 177.584 0.169 0.000 1.078 26 A CA -0.028 52.147 52.037 0.229 0.000 0.770 26 A CB 0.049 19.180 19.000 0.218 0.000 1.011 26 A HN 0.230 nan 8.150 nan 0.000 0.494 27 N N 2.331 121.144 118.700 0.187 0.000 2.527 27 N HA 0.378 5.117 4.740 -0.001 0.000 0.236 27 N C -1.168 174.445 175.510 0.172 0.000 0.999 27 N CA -0.215 52.915 53.050 0.134 0.000 0.935 27 N CB 0.818 39.360 38.487 0.092 0.000 1.132 27 N HN 0.250 nan 8.380 nan 0.000 0.511 28 V N 3.784 123.771 119.914 0.121 0.000 2.364 28 V HA 0.341 4.460 4.120 -0.001 0.000 0.272 28 V C 0.043 176.149 176.094 0.020 0.000 1.036 28 V CA -0.766 61.584 62.300 0.084 0.000 0.880 28 V CB 1.187 33.017 31.823 0.012 0.000 0.991 28 V HN 0.322 nan 8.190 nan 0.000 0.460 29 V N 4.975 124.889 119.914 -0.001 0.000 2.398 29 V HA 0.534 4.654 4.120 -0.001 0.000 0.286 29 V C 0.384 176.390 176.094 -0.145 0.000 1.026 29 V CA -0.328 61.913 62.300 -0.099 0.000 0.868 29 V CB 2.155 33.897 31.823 -0.136 0.000 0.982 29 V HN 1.018 nan 8.190 nan 0.000 0.443 30 T N 3.919 118.377 114.554 -0.160 0.000 2.823 30 T HA 0.786 5.135 4.350 -0.001 0.000 0.279 30 T C -0.818 173.790 174.700 -0.154 0.000 0.998 30 T CA -0.661 61.364 62.100 -0.124 0.000 0.994 30 T CB 1.239 70.089 68.868 -0.031 0.000 0.960 30 T HN 0.323 nan 8.240 nan 0.000 0.448 31 L N 2.395 123.506 121.223 -0.186 0.000 2.316 31 L HA 0.649 4.989 4.340 -0.001 0.000 0.280 31 L C -0.237 176.541 176.870 -0.154 0.000 1.006 31 L CA -0.834 53.888 54.840 -0.196 0.000 0.836 31 L CB 1.471 43.387 42.059 -0.237 0.000 1.221 31 L HN 0.695 nan 8.230 nan 0.000 0.418 32 E N 2.777 122.900 120.200 -0.127 0.000 2.176 32 E HA 0.213 4.563 4.350 -0.001 0.000 0.267 32 E C 0.396 176.940 176.600 -0.095 0.000 0.893 32 E CA -0.592 55.679 56.400 -0.215 0.000 0.761 32 E CB 1.860 31.235 29.700 -0.541 0.000 1.133 32 E HN 0.411 nan 8.360 nan 0.000 0.409 33 K N 2.657 122.996 120.400 -0.102 0.000 2.063 33 K HA -0.015 4.305 4.320 -0.001 0.000 0.208 33 K C 0.892 177.456 176.600 -0.060 0.000 1.048 33 K CA 1.499 57.743 56.287 -0.071 0.000 0.928 33 K CB -0.244 32.210 32.500 -0.077 0.000 0.713 33 K HN 0.611 nan 8.250 nan 0.000 0.442 34 G N -0.226 108.535 108.800 -0.065 0.000 2.509 34 G HA2 0.060 4.019 3.960 -0.001 0.000 0.269 34 G HA3 0.060 4.019 3.960 -0.001 0.000 0.269 34 G C -0.117 174.772 174.900 -0.018 0.000 1.416 34 G CA -0.350 44.722 45.100 -0.047 0.000 1.052 34 G HN 0.313 nan 8.290 nan 0.000 0.542 35 E N -1.266 118.930 120.200 -0.007 0.000 2.498 35 E HA 0.206 4.556 4.350 -0.001 0.000 0.203 35 E C -0.161 176.492 176.600 0.088 0.000 1.013 35 E CA 0.087 56.514 56.400 0.045 0.000 0.927 35 E CB 0.686 30.401 29.700 0.026 0.000 1.012 35 E HN 0.260 nan 8.360 nan 0.000 0.482 36 I N 1.269 121.865 120.570 0.042 0.000 2.418 36 I HA 0.264 4.434 4.170 -0.001 0.000 0.287 36 I C -0.788 175.439 176.117 0.183 0.000 1.008 36 I CA -0.942 60.408 61.300 0.083 0.000 1.104 36 I CB 0.868 38.794 38.000 -0.123 0.000 1.264 36 I HN -0.135 nan 8.210 nan 0.000 0.438 37 Y N 3.064 123.463 120.300 0.166 0.000 2.354 37 Y HA 0.220 4.769 4.550 -0.001 0.000 0.322 37 Y C 1.209 177.301 175.900 0.321 0.000 1.253 37 Y CA -0.294 57.934 58.100 0.214 0.000 1.272 37 Y CB 1.379 39.966 38.460 0.212 0.000 1.255 37 Y HN 0.601 nan 8.280 nan 0.000 0.500 38 S N 1.611 117.540 115.700 0.381 0.000 3.242 38 S HA -0.240 4.230 4.470 -0.001 0.000 0.357 38 S C -1.057 173.704 174.600 0.268 0.000 0.897 38 S CA 0.854 59.226 58.200 0.287 0.000 1.349 38 S CB -2.089 61.374 63.200 0.439 0.000 0.981 38 S HN 0.646 nan 8.310 nan 0.000 0.558 39 Y N -2.103 118.248 120.300 0.085 0.000 2.602 39 Y HA 0.823 5.372 4.550 -0.001 0.000 0.342 39 Y C -0.382 175.544 175.900 0.043 0.000 1.029 39 Y CA -1.356 56.781 58.100 0.062 0.000 1.080 39 Y CB 1.180 39.672 38.460 0.053 0.000 1.284 39 Y HN 0.260 nan 8.280 nan 0.000 0.485 40 A N 2.580 125.458 122.820 0.096 0.000 2.478 40 A HA 0.258 4.577 4.320 -0.001 0.000 0.327 40 A C 0.495 178.124 177.584 0.075 0.000 1.431 40 A CA -0.638 51.406 52.037 0.012 0.000 1.014 40 A CB 0.001 19.035 19.000 0.055 0.000 1.143 40 A HN 0.994 nan 8.150 nan 0.000 0.532 41 Q N 1.046 120.815 119.800 -0.051 0.000 2.181 41 Q HA -0.237 4.102 4.340 -0.001 0.000 0.205 41 Q C 2.109 178.146 176.000 0.062 0.000 0.980 41 Q CA 2.030 57.870 55.803 0.060 0.000 0.862 41 Q CB -0.525 28.203 28.738 -0.017 0.000 0.905 41 Q HN 1.091 nan 8.270 nan 0.000 0.429 42 C N -1.446 117.880 119.300 0.043 0.000 2.410 42 C HA -0.003 4.456 4.460 -0.001 0.000 0.281 42 C C 2.318 177.398 174.990 0.150 0.000 1.318 42 C CA 0.477 59.542 59.018 0.079 0.000 1.776 42 C CB -1.501 26.282 27.740 0.071 0.000 1.942 42 C HN 0.521 nan 8.230 nan 0.000 0.508 43 G N 0.129 109.020 108.800 0.151 0.000 2.880 43 G HA2 0.200 4.159 3.960 -0.001 0.000 0.209 43 G HA3 0.200 4.159 3.960 -0.001 0.000 0.209 43 G C 1.243 176.227 174.900 0.139 0.000 1.157 43 G CA 0.107 45.337 45.100 0.216 0.000 0.779 43 G HN 0.393 nan 8.290 nan 0.000 0.539 44 L N 1.435 122.696 121.223 0.062 0.000 1.990 44 L HA -0.008 4.332 4.340 -0.001 0.000 0.213 44 L C 0.176 176.980 176.870 -0.111 0.000 1.072 44 L CA 1.777 56.616 54.840 -0.001 0.000 0.755 44 L CB -1.417 40.650 42.059 0.013 0.000 0.889 44 L HN 0.094 nan 8.230 nan 0.000 0.432 45 P HA -0.171 nan 4.420 nan 0.000 0.218 45 P C 1.255 178.280 177.300 -0.458 0.000 1.148 45 P CA 1.488 64.325 63.100 -0.440 0.000 0.822 45 P CB -0.100 31.204 31.700 -0.659 0.000 0.784 46 Y N -1.957 118.313 120.300 -0.050 0.000 2.517 46 Y HA -0.024 4.525 4.550 -0.001 0.000 0.281 46 Y C 2.244 178.117 175.900 -0.045 0.000 1.125 46 Y CA 0.022 58.094 58.100 -0.047 0.000 1.283 46 Y CB -0.820 37.624 38.460 -0.027 0.000 1.042 46 Y HN -0.255 nan 8.280 nan 0.000 0.547 47 V N 0.326 120.276 119.914 0.060 0.000 2.379 47 V HA -0.273 3.847 4.120 -0.001 0.000 0.245 47 V C 2.062 178.137 176.094 -0.032 0.000 1.044 47 V CA 1.751 64.062 62.300 0.019 0.000 1.036 47 V CB -0.438 31.392 31.823 0.013 0.000 0.664 47 V HN 0.393 nan 8.190 nan 0.000 0.453 48 I N 1.069 121.584 120.570 -0.091 0.000 2.315 48 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 48 I C 2.588 178.620 176.117 -0.142 0.000 1.117 48 I CA 1.712 62.927 61.300 -0.141 0.000 1.404 48 I CB -0.484 37.375 38.000 -0.235 0.000 1.071 48 I HN 0.465 nan 8.210 nan 0.000 0.419 49 S N 0.504 116.126 115.700 -0.130 0.000 2.453 49 S HA 0.027 4.496 4.470 -0.001 0.000 0.231 49 S C 1.802 176.386 174.600 -0.026 0.000 1.005 49 S CA 0.737 58.887 58.200 -0.084 0.000 0.949 49 S CB -0.043 63.129 63.200 -0.046 0.000 0.774 49 S HN 0.629 nan 8.310 nan 0.000 0.510 50 G N 0.337 109.132 108.800 -0.009 0.000 2.157 50 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.239 50 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.239 50 G C 0.906 175.818 174.900 0.020 0.000 0.982 50 G CA 0.256 45.358 45.100 0.004 0.000 0.650 50 G HN 1.171 nan 8.290 nan 0.000 0.527 51 A N -0.641 122.206 122.820 0.045 0.000 1.930 51 A HA 0.496 4.816 4.320 -0.001 0.000 0.217 51 A C 1.204 178.807 177.584 0.032 0.000 1.175 51 A CA 1.389 53.453 52.037 0.045 0.000 0.627 51 A CB -0.024 19.024 19.000 0.080 0.000 0.815 51 A HN 0.819 nan 8.150 nan 0.000 0.443 52 I N -1.488 119.112 120.570 0.050 0.000 2.412 52 I HA 0.389 4.559 4.170 -0.001 0.000 0.296 52 I C 1.468 177.600 176.117 0.025 0.000 0.987 52 I CA -0.323 60.999 61.300 0.037 0.000 1.180 52 I CB 1.863 39.898 38.000 0.058 0.000 1.340 52 I HN 0.184 nan 8.210 nan 0.000 0.455 53 A N 4.529 127.359 122.820 0.016 0.000 1.873 53 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 53 A C 0.974 178.564 177.584 0.010 0.000 1.193 53 A CA 2.093 54.137 52.037 0.011 0.000 0.629 53 A CB -0.361 18.644 19.000 0.008 0.000 0.826 53 A HN 0.833 nan 8.150 nan 0.000 0.447 54 S N -4.754 110.954 115.700 0.014 0.000 2.611 54 S HA 0.379 4.849 4.470 -0.001 0.000 0.268 54 S C 0.493 175.103 174.600 0.017 0.000 1.156 54 S CA 0.334 58.540 58.200 0.010 0.000 0.817 54 S CB 0.664 63.868 63.200 0.007 0.000 1.122 54 S HN 0.806 nan 8.310 nan 0.000 0.466 55 T N -1.801 112.759 114.554 0.010 0.000 2.929 55 T HA -0.058 4.292 4.350 -0.001 0.000 0.271 55 T C 1.276 175.989 174.700 0.022 0.000 1.085 55 T CA 1.519 63.628 62.100 0.014 0.000 1.125 55 T CB -0.652 68.208 68.868 -0.013 0.000 0.874 55 T HN 0.752 nan 8.240 nan 0.000 0.494 56 E N 1.043 121.253 120.200 0.016 0.000 2.204 56 E HA -0.145 4.205 4.350 -0.001 0.000 0.195 56 E C 1.756 178.377 176.600 0.034 0.000 0.990 56 E CA 0.693 57.107 56.400 0.022 0.000 0.821 56 E CB 0.014 29.722 29.700 0.014 0.000 0.750 56 E HN 0.341 nan 8.360 nan 0.000 0.477 57 K N 0.084 120.504 120.400 0.033 0.000 2.442 57 K HA -0.062 4.258 4.320 -0.001 0.000 0.198 57 K C 1.681 178.313 176.600 0.053 0.000 1.042 57 K CA 0.505 56.813 56.287 0.035 0.000 0.958 57 K CB 0.148 32.665 32.500 0.029 0.000 0.766 57 K HN 0.327 nan 8.250 nan 0.000 0.474 58 L N 0.402 121.670 121.223 0.074 0.000 2.585 58 L HA 0.206 4.546 4.340 -0.001 0.000 0.226 58 L C 0.709 177.664 176.870 0.143 0.000 1.113 58 L CA -0.187 54.719 54.840 0.110 0.000 0.876 58 L CB 0.056 42.202 42.059 0.145 0.000 1.072 58 L HN -0.041 nan 8.230 nan 0.000 0.468 59 I N 0.681 121.326 120.570 0.124 0.000 2.436 59 I HA 0.019 4.188 4.170 -0.001 0.000 0.289 59 I C 1.367 177.545 176.117 0.102 0.000 1.083 59 I CA -0.049 61.337 61.300 0.145 0.000 1.372 59 I CB 1.499 39.569 38.000 0.117 0.000 1.408 59 I HN 0.049 nan 8.210 nan 0.000 0.516 60 A N 6.868 129.756 122.820 0.113 0.000 1.935 60 A HA 0.119 4.439 4.320 -0.001 0.000 0.214 60 A C 1.195 178.796 177.584 0.028 0.000 1.178 60 A CA 0.769 52.846 52.037 0.066 0.000 0.640 60 A CB 0.145 19.186 19.000 0.068 0.000 0.825 60 A HN 0.721 nan 8.150 nan 0.000 0.447 61 R N 0.043 120.568 120.500 0.042 0.000 2.508 61 R HA 0.264 4.604 4.340 -0.001 0.000 0.283 61 R C -1.561 174.712 176.300 -0.045 0.000 1.120 61 R CA -0.282 55.743 56.100 -0.125 0.000 0.958 61 R CB 0.848 30.919 30.300 -0.381 0.000 1.215 61 R HN 0.614 nan 8.270 nan 0.000 0.427 62 N N 1.672 120.331 118.700 -0.068 0.000 2.463 62 N HA 0.064 4.803 4.740 -0.001 0.000 0.270 62 N C 0.793 176.331 175.510 0.046 0.000 1.205 62 N CA -0.824 52.255 53.050 0.048 0.000 0.974 62 N CB 1.216 39.723 38.487 0.032 0.000 1.197 62 N HN 0.201 nan 8.380 nan 0.000 0.504 63 V N 0.518 120.499 119.914 0.111 0.000 2.392 63 V HA -0.252 3.868 4.120 -0.001 0.000 0.249 63 V C 2.328 178.427 176.094 0.008 0.000 1.059 63 V CA 1.911 64.227 62.300 0.027 0.000 1.051 63 V CB -0.848 30.911 31.823 -0.107 0.000 0.658 63 V HN 0.875 nan 8.190 nan 0.000 0.455 64 K N -0.924 119.467 120.400 -0.014 0.000 2.063 64 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 64 K C 2.065 178.633 176.600 -0.054 0.000 1.048 64 K CA 2.122 58.390 56.287 -0.031 0.000 0.928 64 K CB -0.340 32.141 32.500 -0.031 0.000 0.713 64 K HN 0.605 nan 8.250 nan 0.000 0.442 65 T N 0.735 115.227 114.554 -0.102 0.000 2.708 65 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 65 T C 1.534 176.182 174.700 -0.087 0.000 1.037 65 T CA 1.522 63.521 62.100 -0.167 0.000 1.146 65 T CB -0.373 68.347 68.868 -0.248 0.000 0.865 65 T HN 0.123 nan 8.240 nan 0.000 0.435 66 F N 1.680 121.663 119.950 0.055 0.000 2.095 66 F HA -0.073 4.454 4.527 -0.001 0.000 0.298 66 F C 2.567 178.380 175.800 0.021 0.000 1.104 66 F CA 1.075 59.127 58.000 0.088 0.000 1.232 66 F CB -0.511 38.430 39.000 -0.098 0.000 0.987 66 F HN 0.032 nan 8.300 nan 0.000 0.475 67 R N 0.025 120.601 120.500 0.126 0.000 2.064 67 R HA -0.125 4.214 4.340 -0.001 0.000 0.228 67 R C 1.893 178.199 176.300 0.009 0.000 1.144 67 R CA 1.701 57.824 56.100 0.039 0.000 0.932 67 R CB -0.646 29.649 30.300 -0.009 0.000 0.833 67 R HN 0.191 nan 8.270 nan 0.000 0.429 68 D N 0.224 120.605 120.400 -0.032 0.000 2.103 68 D HA -0.116 4.524 4.640 -0.001 0.000 0.199 68 D C 1.723 177.950 176.300 -0.122 0.000 0.978 68 D CA 1.202 55.162 54.000 -0.068 0.000 0.829 68 D CB -0.061 40.693 40.800 -0.077 0.000 0.981 68 D HN 0.109 nan 8.370 nan 0.000 0.464 69 K N -0.747 119.517 120.400 -0.226 0.000 2.137 69 K HA -0.032 4.288 4.320 -0.001 0.000 0.202 69 K C 1.287 177.595 176.600 -0.488 0.000 1.052 69 K CA 0.657 56.678 56.287 -0.443 0.000 0.961 69 K CB 0.142 32.205 32.500 -0.727 0.000 0.741 69 K HN 0.199 nan 8.250 nan 0.000 0.452 70 Y N -1.005 119.294 120.300 -0.002 0.000 2.444 70 Y HA 0.229 4.779 4.550 -0.001 0.000 0.249 70 Y C 1.134 177.049 175.900 0.026 0.000 1.134 70 Y CA 0.056 58.170 58.100 0.024 0.000 1.261 70 Y CB 1.322 39.825 38.460 0.072 0.000 1.143 70 Y HN 0.257 nan 8.280 nan 0.000 0.523 71 G N 1.611 110.481 108.800 0.116 0.000 2.179 71 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.257 71 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.257 71 G C -0.018 174.928 174.900 0.076 0.000 1.010 71 G CA 0.106 45.250 45.100 0.073 0.000 0.736 71 G HN 0.338 nan 8.290 nan 0.000 0.513 72 I N 0.731 121.363 120.570 0.103 0.000 2.416 72 I HA 0.163 4.333 4.170 -0.001 0.000 0.288 72 I C 0.527 176.641 176.117 -0.005 0.000 1.051 72 I CA -0.415 60.912 61.300 0.045 0.000 1.375 72 I CB 0.967 38.988 38.000 0.036 0.000 1.407 72 I HN -0.009 nan 8.210 nan 0.000 0.516 73 D N 6.852 127.235 120.400 -0.028 0.000 2.600 73 D HA 0.180 4.820 4.640 -0.001 0.000 0.226 73 D C 0.040 176.265 176.300 -0.125 0.000 1.119 73 D CA -0.119 53.846 54.000 -0.058 0.000 1.051 73 D CB 0.112 40.892 40.800 -0.033 0.000 1.106 73 D HN 0.541 nan 8.370 nan 0.000 0.491 74 A N 4.136 126.860 122.820 -0.160 0.000 2.395 74 A HA 0.250 4.570 4.320 -0.001 0.000 0.286 74 A C 0.405 177.871 177.584 -0.197 0.000 1.193 74 A CA -0.334 51.549 52.037 -0.256 0.000 0.852 74 A CB 0.292 18.948 19.000 -0.573 0.000 1.118 74 A HN 0.226 nan 8.150 nan 0.000 0.524 75 K N 2.035 122.351 120.400 -0.139 0.000 2.156 75 K HA 0.497 4.816 4.320 -0.001 0.000 0.271 75 K C -0.035 176.589 176.600 0.040 0.000 0.995 75 K CA -0.402 55.753 56.287 -0.221 0.000 0.890 75 K CB 1.801 33.880 32.500 -0.703 0.000 1.073 75 K HN 0.594 nan 8.250 nan 0.000 0.454 76 V N -0.863 119.114 119.914 0.105 0.000 2.975 76 V HA 0.490 4.610 4.120 -0.001 0.000 0.318 76 V C 0.470 176.677 176.094 0.189 0.000 1.077 76 V CA -1.024 61.386 62.300 0.184 0.000 1.000 76 V CB 1.264 33.193 31.823 0.178 0.000 1.066 76 V HN 0.851 nan 8.190 nan 0.000 0.452 77 R N -0.537 119.998 120.500 0.058 0.000 3.741 77 R HA -0.189 4.151 4.340 -0.001 0.000 0.292 77 R C -0.782 175.437 176.300 -0.135 0.000 1.176 77 R CA 1.128 57.160 56.100 -0.114 0.000 0.794 77 R CB -2.190 27.915 30.300 -0.324 0.000 1.213 77 R HN 0.973 nan 8.270 nan 0.000 0.494 78 H N 0.502 119.513 119.070 -0.099 0.000 2.661 78 H HA 0.235 4.791 4.556 -0.001 0.000 0.290 78 H C -0.209 175.090 175.328 -0.048 0.000 1.082 78 H CA -0.518 55.519 56.048 -0.018 0.000 1.234 78 H CB 0.948 30.712 29.762 0.004 0.000 1.387 78 H HN 0.153 nan 8.280 nan 0.000 0.476 79 E N 3.644 123.850 120.200 0.010 0.000 2.146 79 E HA 0.256 4.606 4.350 -0.001 0.000 0.282 79 E C -0.661 175.910 176.600 -0.048 0.000 0.989 79 E CA -0.744 55.625 56.400 -0.051 0.000 0.799 79 E CB 0.876 30.541 29.700 -0.059 0.000 1.088 79 E HN 0.290 nan 8.360 nan 0.000 0.397 80 V N 4.878 124.683 119.914 -0.181 0.000 2.470 80 V HA 0.020 4.140 4.120 -0.001 0.000 0.276 80 V C 1.323 177.266 176.094 -0.252 0.000 1.040 80 V CA 0.598 62.773 62.300 -0.208 0.000 1.008 80 V CB 0.976 32.575 31.823 -0.373 0.000 0.990 80 V HN 0.937 nan 8.190 nan 0.000 0.477 81 T N 1.249 115.814 114.554 0.019 0.000 2.990 81 T HA 0.264 4.613 4.350 -0.001 0.000 0.249 81 T C 0.392 175.238 174.700 0.243 0.000 1.039 81 T CA -0.056 62.109 62.100 0.108 0.000 1.036 81 T CB 0.347 69.268 68.868 0.089 0.000 0.994 81 T HN 0.509 nan 8.240 nan 0.000 0.489 82 K N 0.482 121.070 120.400 0.313 0.000 2.557 82 K HA 0.576 4.896 4.320 -0.001 0.000 0.261 82 K C -2.327 174.547 176.600 0.456 0.000 0.932 82 K CA -0.736 55.763 56.287 0.352 0.000 0.829 82 K CB 2.723 35.339 32.500 0.192 0.000 1.358 82 K HN -0.015 nan 8.250 nan 0.000 0.430 83 V N 2.650 122.797 119.914 0.389 0.000 2.487 83 V HA 0.277 4.397 4.120 -0.001 0.000 0.298 83 V C -0.978 175.301 176.094 0.308 0.000 1.028 83 V CA -0.762 61.755 62.300 0.362 0.000 0.860 83 V CB 1.658 33.657 31.823 0.293 0.000 0.991 83 V HN 0.759 nan 8.190 nan 0.000 0.427 84 D N 3.239 123.849 120.400 0.350 0.000 2.443 84 D HA 0.182 4.822 4.640 -0.001 0.000 0.221 84 D C 1.250 177.683 176.300 0.221 0.000 1.097 84 D CA -0.004 54.154 54.000 0.262 0.000 0.865 84 D CB 1.945 42.927 40.800 0.304 0.000 1.034 84 D HN 0.712 nan 8.370 nan 0.000 0.511 85 T N 0.641 115.308 114.554 0.189 0.000 3.055 85 T HA -0.033 4.317 4.350 -0.001 0.000 0.265 85 T C 1.177 175.935 174.700 0.096 0.000 1.111 85 T CA 0.513 62.733 62.100 0.200 0.000 1.118 85 T CB 0.234 69.199 68.868 0.162 0.000 0.909 85 T HN 0.298 nan 8.240 nan 0.000 0.501 86 E N 1.561 121.800 120.200 0.064 0.000 2.051 86 E HA 0.012 4.362 4.350 -0.001 0.000 0.189 86 E C 2.062 178.656 176.600 -0.010 0.000 0.979 86 E CA 0.725 57.140 56.400 0.025 0.000 0.803 86 E CB -0.092 29.627 29.700 0.031 0.000 0.761 86 E HN 0.393 nan 8.360 nan 0.000 0.451 87 K N 0.888 121.290 120.400 0.003 0.000 2.366 87 K HA 0.024 4.344 4.320 -0.001 0.000 0.198 87 K C 0.223 176.743 176.600 -0.132 0.000 1.044 87 K CA 0.131 56.400 56.287 -0.031 0.000 0.973 87 K CB 0.108 32.623 32.500 0.026 0.000 0.767 87 K HN 0.109 nan 8.250 nan 0.000 0.475 88 K N 0.593 120.878 120.400 -0.192 0.000 3.239 88 K HA -0.163 4.157 4.320 -0.001 0.000 0.270 88 K C -0.722 175.618 176.600 -0.434 0.000 1.049 88 K CA 0.380 56.283 56.287 -0.641 0.000 0.769 88 K CB -1.746 30.198 32.500 -0.926 0.000 1.305 88 K HN 0.174 nan 8.250 nan 0.000 0.469 89 I N 0.460 121.011 120.570 -0.031 0.000 2.498 89 I HA 0.286 4.456 4.170 -0.001 0.000 0.290 89 I C 0.088 176.238 176.117 0.056 0.000 1.032 89 I CA -1.297 59.975 61.300 -0.046 0.000 1.073 89 I CB 2.160 39.997 38.000 -0.271 0.000 1.251 89 I HN -0.196 nan 8.210 nan 0.000 0.426 90 V N 6.402 126.377 119.914 0.101 0.000 2.394 90 V HA 0.323 4.443 4.120 -0.001 0.000 0.282 90 V C -0.933 175.189 176.094 0.045 0.000 1.031 90 V CA -0.541 61.861 62.300 0.170 0.000 0.881 90 V CB 1.083 33.054 31.823 0.247 0.000 0.982 90 V HN 0.402 nan 8.190 nan 0.000 0.451 91 Y N 3.031 123.483 120.300 0.253 0.000 2.331 91 Y HA 0.721 5.271 4.550 -0.001 0.000 0.338 91 Y C 0.437 176.470 175.900 0.222 0.000 0.976 91 Y CA -0.426 57.804 58.100 0.216 0.000 1.137 91 Y CB 1.701 40.243 38.460 0.136 0.000 1.172 91 Y HN 0.713 nan 8.280 nan 0.000 0.478 92 A N 2.915 125.994 122.820 0.431 0.000 2.374 92 A HA 0.643 4.963 4.320 -0.001 0.000 0.317 92 A C -1.006 176.757 177.584 0.299 0.000 1.094 92 A CA -0.857 51.396 52.037 0.359 0.000 0.765 92 A CB 1.346 20.635 19.000 0.483 0.000 1.268 92 A HN 0.744 nan 8.150 nan 0.000 0.438 93 E N 0.947 121.248 120.200 0.169 0.000 2.166 93 E HA 0.211 4.561 4.350 -0.001 0.000 0.275 93 E C -0.878 175.771 176.600 0.081 0.000 0.941 93 E CA -0.578 55.888 56.400 0.110 0.000 0.784 93 E CB 0.672 30.406 29.700 0.057 0.000 1.115 93 E HN 0.780 nan 8.360 nan 0.000 0.399 94 H N 3.504 122.598 119.070 0.039 0.000 2.899 94 H HA -0.007 4.549 4.556 -0.001 0.000 0.303 94 H C 0.842 176.176 175.328 0.011 0.000 1.042 94 H CA 0.933 56.974 56.048 -0.013 0.000 1.479 94 H CB 1.162 31.004 29.762 0.134 0.000 1.493 94 H HN 0.709 nan 8.280 nan 0.000 0.534 95 T N 1.211 115.609 114.554 -0.261 0.000 3.007 95 T HA -0.101 4.248 4.350 -0.001 0.000 0.270 95 T C 1.682 176.389 174.700 0.012 0.000 1.107 95 T CA 0.979 63.019 62.100 -0.100 0.000 1.118 95 T CB 0.365 69.159 68.868 -0.123 0.000 0.889 95 T HN 0.533 nan 8.240 nan 0.000 0.506 96 K N 1.010 121.494 120.400 0.141 0.000 2.157 96 K HA -0.004 4.315 4.320 -0.001 0.000 0.207 96 K C 2.611 179.349 176.600 0.231 0.000 1.030 96 K CA 1.262 57.684 56.287 0.224 0.000 0.965 96 K CB -0.278 32.394 32.500 0.287 0.000 0.877 96 K HN 0.433 nan 8.250 nan 0.000 0.460 97 T N -0.586 114.166 114.554 0.330 0.000 3.023 97 T HA 0.040 4.389 4.350 -0.001 0.000 0.266 97 T C 0.627 175.378 174.700 0.085 0.000 1.093 97 T CA 0.540 62.705 62.100 0.108 0.000 1.129 97 T CB 0.053 68.898 68.868 -0.037 0.000 0.899 97 T HN 0.203 nan 8.240 nan 0.000 0.491 98 K N 0.408 120.890 120.400 0.137 0.000 3.472 98 K HA -0.117 4.203 4.320 -0.001 0.000 0.315 98 K C -0.822 175.777 176.600 -0.000 0.000 1.320 98 K CA 1.020 57.346 56.287 0.065 0.000 0.962 98 K CB -2.126 30.393 32.500 0.033 0.000 1.251 98 K HN 0.546 nan 8.250 nan 0.000 0.443 99 D N 0.570 120.948 120.400 -0.036 0.000 2.372 99 D HA 0.209 4.848 4.640 -0.001 0.000 0.243 99 D C 0.308 176.359 176.300 -0.415 0.000 1.121 99 D CA -0.122 53.733 54.000 -0.242 0.000 0.898 99 D CB 1.043 41.645 40.800 -0.330 0.000 1.202 99 D HN -0.203 nan 8.370 nan 0.000 0.428 100 V N 2.622 122.237 119.914 -0.497 0.000 2.394 100 V HA 0.372 4.491 4.120 -0.001 0.000 0.282 100 V C -0.335 175.431 176.094 -0.547 0.000 1.031 100 V CA -0.571 61.528 62.300 -0.335 0.000 0.881 100 V CB 0.477 32.236 31.823 -0.105 0.000 0.982 100 V HN 0.298 nan 8.190 nan 0.000 0.451 101 F N 2.730 122.726 119.950 0.076 0.000 2.532 101 F HA 0.614 5.141 4.527 -0.001 0.000 0.321 101 F C 0.310 176.027 175.800 -0.139 0.000 1.089 101 F CA -0.795 57.175 58.000 -0.050 0.000 0.926 101 F CB 1.818 40.837 39.000 0.032 0.000 1.168 101 F HN 0.601 nan 8.300 nan 0.000 0.459 102 E N 1.663 121.719 120.200 -0.239 0.000 2.256 102 E HA 0.704 5.053 4.350 -0.001 0.000 0.267 102 E C -1.989 174.222 176.600 -0.648 0.000 0.892 102 E CA -0.717 55.469 56.400 -0.355 0.000 0.775 102 E CB 2.197 31.691 29.700 -0.344 0.000 1.207 102 E HN 0.421 nan 8.360 nan 0.000 0.420 103 F N 1.046 120.970 119.950 -0.042 0.000 2.562 103 F HA 0.289 4.816 4.527 -0.001 0.000 0.319 103 F C 0.165 175.976 175.800 0.017 0.000 1.154 103 F CA -0.909 57.101 58.000 0.017 0.000 0.931 103 F CB 2.445 41.478 39.000 0.056 0.000 1.198 103 F HN 0.419 nan 8.300 nan 0.000 0.444 104 S N 3.354 119.139 115.700 0.142 0.000 2.545 104 S HA 0.559 5.028 4.470 -0.001 0.000 0.275 104 S C -1.017 173.671 174.600 0.147 0.000 1.299 104 S CA -0.326 57.910 58.200 0.060 0.000 1.048 104 S CB 0.250 63.442 63.200 -0.013 0.000 0.938 104 S HN 0.516 nan 8.310 nan 0.000 0.496 105 Y N 1.654 121.969 120.300 0.025 0.000 2.536 105 Y HA 0.620 5.169 4.550 -0.001 0.000 0.347 105 Y C 0.185 176.069 175.900 -0.026 0.000 1.000 105 Y CA -1.072 57.032 58.100 0.007 0.000 1.051 105 Y CB 0.869 39.351 38.460 0.036 0.000 1.259 105 Y HN 0.443 nan 8.280 nan 0.000 0.468 106 D N 1.226 121.670 120.400 0.073 0.000 2.259 106 D HA 0.121 4.761 4.640 -0.001 0.000 0.216 106 D C -0.040 176.382 176.300 0.203 0.000 0.961 106 D CA 0.927 54.927 54.000 0.001 0.000 0.878 106 D CB 0.357 41.074 40.800 -0.138 0.000 1.009 106 D HN 0.554 nan 8.370 nan 0.000 0.490 107 R N 0.127 120.759 120.500 0.219 0.000 2.686 107 R HA 0.544 4.883 4.340 -0.001 0.000 0.283 107 R C -1.356 175.041 176.300 0.162 0.000 0.978 107 R CA -0.811 55.460 56.100 0.286 0.000 0.897 107 R CB 2.582 32.995 30.300 0.189 0.000 1.192 107 R HN -0.068 nan 8.270 nan 0.000 0.457 108 L N 3.129 124.348 121.223 -0.005 0.000 2.365 108 L HA 0.557 4.896 4.340 -0.001 0.000 0.273 108 L C -1.753 175.116 176.870 -0.003 0.000 1.000 108 L CA -0.854 53.822 54.840 -0.273 0.000 0.819 108 L CB 1.834 43.335 42.059 -0.929 0.000 1.284 108 L HN 0.540 nan 8.230 nan 0.000 0.418 109 L N 5.883 127.094 121.223 -0.020 0.000 2.333 109 L HA 0.624 4.964 4.340 -0.001 0.000 0.280 109 L C -1.091 175.787 176.870 0.013 0.000 1.004 109 L CA -0.123 54.738 54.840 0.035 0.000 0.820 109 L CB 1.393 43.450 42.059 -0.004 0.000 1.247 109 L HN 0.570 nan 8.230 nan 0.000 0.416 110 I N 5.671 126.269 120.570 0.047 0.000 2.304 110 I HA 0.531 4.701 4.170 -0.001 0.000 0.291 110 I C 0.398 176.546 176.117 0.052 0.000 1.018 110 I CA -0.008 61.334 61.300 0.071 0.000 1.260 110 I CB 1.421 39.474 38.000 0.088 0.000 1.390 110 I HN 0.814 nan 8.210 nan 0.000 0.475 111 A N 3.627 126.468 122.820 0.036 0.000 3.176 111 A HA 0.275 4.595 4.320 -0.001 0.000 0.265 111 A C 0.843 178.432 177.584 0.007 0.000 0.936 111 A CA -0.345 51.698 52.037 0.010 0.000 1.033 111 A CB -0.345 18.639 19.000 -0.027 0.000 1.158 111 A HN 0.721 nan 8.150 nan 0.000 0.485 112 T N -3.098 111.488 114.554 0.054 0.000 3.107 112 T HA 0.448 4.797 4.350 -0.001 0.000 0.249 112 T C 1.331 176.063 174.700 0.054 0.000 1.096 112 T CA 0.930 63.064 62.100 0.057 0.000 1.012 112 T CB -0.166 68.797 68.868 0.157 0.000 0.977 112 T HN 1.979 nan 8.240 nan 0.000 0.527 113 G N 1.603 110.435 108.800 0.054 0.000 2.575 113 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.267 113 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.267 113 G C -0.158 174.792 174.900 0.083 0.000 1.264 113 G CA 0.292 45.427 45.100 0.059 0.000 0.935 113 G HN 1.478 nan 8.290 nan 0.000 0.568 114 V N -2.112 117.849 119.914 0.079 0.000 3.046 114 V HA 0.994 5.114 4.120 -0.001 0.000 0.316 114 V C 0.139 176.272 176.094 0.065 0.000 1.104 114 V CA -0.170 62.180 62.300 0.084 0.000 1.006 114 V CB 1.772 33.663 31.823 0.114 0.000 1.058 114 V HN 1.600 nan 8.190 nan 0.000 0.440 115 R N 1.093 121.629 120.500 0.059 0.000 2.803 115 R HA 0.759 5.098 4.340 -0.001 0.000 0.276 115 R C -2.971 173.359 176.300 0.050 0.000 0.978 115 R CA -1.971 54.160 56.100 0.053 0.000 0.939 115 R CB 1.974 32.301 30.300 0.045 0.000 1.179 115 R HN 0.538 nan 8.270 nan 0.000 0.472 116 P HA 0.017 nan 4.420 nan 0.000 0.271 116 P C -0.353 176.970 177.300 0.039 0.000 1.216 116 P CA -0.369 62.764 63.100 0.054 0.000 0.776 116 P CB 0.946 32.687 31.700 0.068 0.000 0.881 117 V N 4.505 124.436 119.914 0.028 0.000 2.498 117 V HA 0.242 4.361 4.120 -0.001 0.000 0.279 117 V C 0.598 176.680 176.094 -0.020 0.000 1.048 117 V CA -0.073 62.223 62.300 -0.008 0.000 0.967 117 V CB 0.807 32.614 31.823 -0.025 0.000 0.988 117 V HN 0.546 nan 8.190 nan 0.000 0.473 118 M N 8.844 128.412 119.600 -0.054 0.000 2.043 118 M HA 0.560 5.039 4.480 -0.001 0.000 0.322 118 M C -2.583 173.559 176.300 -0.263 0.000 0.962 118 M CA -1.904 53.342 55.300 -0.091 0.000 0.927 118 M CB 1.161 33.763 32.600 0.004 0.000 1.466 118 M HN 0.334 nan 8.290 nan 0.000 0.412 119 P HA 0.076 nan 4.420 nan 0.000 0.269 119 P C -0.880 175.989 177.300 -0.718 0.000 1.217 119 P CA -0.028 62.574 63.100 -0.830 0.000 0.783 119 P CB 0.474 31.206 31.700 -1.613 0.000 0.898 120 E N 0.857 120.756 120.200 -0.503 0.000 2.594 120 E HA 0.052 4.401 4.350 -0.001 0.000 0.300 120 E C -0.550 175.960 176.600 -0.150 0.000 1.568 120 E CA -0.147 56.107 56.400 -0.243 0.000 1.811 120 E CB -0.425 29.190 29.700 -0.142 0.000 1.458 120 E HN 0.281 nan 8.360 nan 0.000 0.470 121 W N 0.990 122.245 121.300 -0.075 0.000 2.218 121 W HA 0.160 4.819 4.660 -0.001 0.000 0.326 121 W C 0.952 177.408 176.519 -0.105 0.000 1.276 121 W CA -0.918 56.330 57.345 -0.162 0.000 1.210 121 W CB 0.115 29.341 29.460 -0.391 0.000 1.143 121 W HN 0.231 nan 8.180 nan 0.000 0.563 122 E N 0.504 120.783 120.200 0.132 0.000 2.452 122 E HA 0.181 4.531 4.350 -0.001 0.000 0.261 122 E C 1.174 177.845 176.600 0.118 0.000 0.987 122 E CA 1.191 57.642 56.400 0.085 0.000 0.926 122 E CB 0.261 29.985 29.700 0.040 0.000 0.934 122 E HN 0.742 nan 8.360 nan 0.000 0.452 123 G N 4.113 113.005 108.800 0.152 0.000 2.160 123 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.251 123 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.251 123 G C 0.828 175.954 174.900 0.377 0.000 1.008 123 G CA 0.776 46.008 45.100 0.221 0.000 0.724 123 G HN 0.759 nan 8.290 nan 0.000 0.514 124 R N -0.530 120.192 120.500 0.370 0.000 2.189 124 R HA 0.058 4.397 4.340 -0.001 0.000 0.218 124 R C 1.005 177.429 176.300 0.207 0.000 1.074 124 R CA 1.459 57.819 56.100 0.434 0.000 0.991 124 R CB -0.090 30.419 30.300 0.348 0.000 0.883 124 R HN 0.277 nan 8.270 nan 0.000 0.457 125 D N 1.165 121.645 120.400 0.134 0.000 2.339 125 D HA 0.106 4.745 4.640 -0.001 0.000 0.217 125 D C 0.509 176.826 176.300 0.028 0.000 1.050 125 D CA 0.079 54.117 54.000 0.064 0.000 0.856 125 D CB 0.186 41.019 40.800 0.054 0.000 0.922 125 D HN 0.191 nan 8.370 nan 0.000 0.518 126 L N 1.779 123.023 121.223 0.036 0.000 2.506 126 L HA -0.039 4.300 4.340 -0.001 0.000 0.281 126 L C 0.990 177.816 176.870 -0.072 0.000 1.228 126 L CA -0.035 54.802 54.840 -0.006 0.000 0.850 126 L CB 0.414 42.477 42.059 0.007 0.000 1.110 126 L HN -0.195 nan 8.230 nan 0.000 0.496 127 Q N 2.138 121.901 119.800 -0.061 0.000 2.300 127 Q HA 0.117 4.457 4.340 -0.001 0.000 0.280 127 Q C 1.027 176.945 176.000 -0.136 0.000 1.033 127 Q CA 1.012 56.765 55.803 -0.084 0.000 0.903 127 Q CB 0.796 29.516 28.738 -0.029 0.000 1.195 127 Q HN 0.933 nan 8.270 nan 0.000 0.386 128 G N 1.439 110.088 108.800 -0.252 0.000 2.195 128 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.224 128 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.224 128 G C -0.055 174.574 174.900 -0.452 0.000 0.990 128 G CA -0.028 44.925 45.100 -0.247 0.000 0.639 128 G HN 0.449 nan 8.290 nan 0.000 0.514 129 V N 3.370 122.963 119.914 -0.535 0.000 2.406 129 V HA 0.606 4.726 4.120 -0.001 0.000 0.272 129 V C 0.111 175.906 176.094 -0.499 0.000 1.043 129 V CA -0.577 61.444 62.300 -0.464 0.000 0.915 129 V CB 1.167 32.769 31.823 -0.370 0.000 0.988 129 V HN 0.351 nan 8.190 nan 0.000 0.466 130 H N 4.759 123.815 119.070 -0.024 0.000 2.717 130 H HA 0.607 5.163 4.556 -0.001 0.000 0.366 130 H C -0.712 174.656 175.328 0.066 0.000 1.132 130 H CA -0.590 55.478 56.048 0.033 0.000 1.180 130 H CB 2.361 32.154 29.762 0.052 0.000 1.678 130 H HN 0.436 nan 8.280 nan 0.000 0.537 131 L N 2.070 123.413 121.223 0.200 0.000 2.352 131 L HA 0.391 4.731 4.340 -0.001 0.000 0.269 131 L C -0.526 176.425 176.870 0.136 0.000 1.034 131 L CA -1.078 53.853 54.840 0.152 0.000 0.806 131 L CB 1.411 43.540 42.059 0.116 0.000 1.244 131 L HN 0.209 nan 8.230 nan 0.000 0.447 132 L N 1.916 123.202 121.223 0.105 0.000 2.372 132 L HA 0.416 4.755 4.340 -0.001 0.000 0.273 132 L C -0.209 176.703 176.870 0.070 0.000 0.989 132 L CA 0.191 55.076 54.840 0.075 0.000 0.841 132 L CB 1.135 43.226 42.059 0.054 0.000 1.225 132 L HN 0.615 nan 8.230 nan 0.000 0.414 133 K N 1.720 122.165 120.400 0.074 0.000 2.826 133 K HA 0.308 4.628 4.320 -0.001 0.000 0.195 133 K C 0.174 176.857 176.600 0.139 0.000 1.516 133 K CA 1.088 57.430 56.287 0.092 0.000 1.213 133 K CB 0.419 32.971 32.500 0.085 0.000 1.762 133 K HN 0.623 nan 8.250 nan 0.000 0.583 134 T N -1.840 112.775 114.554 0.102 0.000 2.938 134 T HA 0.426 4.776 4.350 -0.001 0.000 0.285 134 T C 1.461 176.143 174.700 -0.029 0.000 1.028 134 T CA -0.624 61.517 62.100 0.068 0.000 1.005 134 T CB 0.973 69.840 68.868 -0.002 0.000 1.157 134 T HN 0.008 nan 8.240 nan 0.000 0.550 135 I N 1.192 121.638 120.570 -0.207 0.000 2.163 135 I HA -0.029 4.141 4.170 -0.001 0.000 0.243 135 I C -0.765 175.293 176.117 -0.098 0.000 1.085 135 I CA 1.053 62.252 61.300 -0.170 0.000 1.347 135 I CB -0.927 36.905 38.000 -0.280 0.000 1.044 135 I HN 0.556 nan 8.210 nan 0.000 0.408 136 P HA -0.160 nan 4.420 nan 0.000 0.216 136 P C 0.969 178.259 177.300 -0.018 0.000 1.150 136 P CA 1.451 64.523 63.100 -0.047 0.000 0.837 136 P CB -0.083 31.594 31.700 -0.039 0.000 0.786 137 D N -0.482 119.914 120.400 -0.005 0.000 2.116 137 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 137 D C 2.014 178.301 176.300 -0.022 0.000 0.998 137 D CA 1.796 55.808 54.000 0.020 0.000 0.836 137 D CB -0.870 39.955 40.800 0.042 0.000 0.951 137 D HN 0.084 nan 8.370 nan 0.000 0.449 138 A N 1.240 124.039 122.820 -0.035 0.000 1.933 138 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 138 A C 2.032 179.573 177.584 -0.071 0.000 1.175 138 A CA 1.265 53.266 52.037 -0.061 0.000 0.628 138 A CB -0.281 18.692 19.000 -0.045 0.000 0.814 138 A HN 0.074 nan 8.150 nan 0.000 0.444 139 E N -0.098 120.072 120.200 -0.050 0.000 2.106 139 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 139 E C 2.133 178.710 176.600 -0.039 0.000 0.984 139 E CA 0.776 57.153 56.400 -0.039 0.000 0.806 139 E CB -0.322 29.362 29.700 -0.027 0.000 0.750 139 E HN 0.589 nan 8.360 nan 0.000 0.458 140 R N 0.278 120.758 120.500 -0.034 0.000 2.115 140 R HA -0.008 4.331 4.340 -0.001 0.000 0.230 140 R C 2.459 178.661 176.300 -0.162 0.000 1.111 140 R CA 0.742 56.839 56.100 -0.006 0.000 0.976 140 R CB -0.155 30.204 30.300 0.098 0.000 0.870 140 R HN 0.177 nan 8.270 nan 0.000 0.445 141 I N 0.476 120.842 120.570 -0.340 0.000 2.286 141 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 141 I C 2.013 178.031 176.117 -0.165 0.000 1.104 141 I CA 1.062 62.078 61.300 -0.472 0.000 1.397 141 I CB -0.109 37.692 38.000 -0.332 0.000 1.072 141 I HN 0.140 nan 8.210 nan 0.000 0.417 142 L N 0.434 121.596 121.223 -0.100 0.000 2.141 142 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 142 L C 2.501 179.362 176.870 -0.015 0.000 1.094 142 L CA 1.012 55.827 54.840 -0.043 0.000 0.763 142 L CB -0.404 41.632 42.059 -0.038 0.000 0.908 142 L HN 0.132 nan 8.230 nan 0.000 0.437 143 K N -0.148 120.244 120.400 -0.013 0.000 2.057 143 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 143 K C 2.015 178.639 176.600 0.039 0.000 1.050 143 K CA 1.734 58.032 56.287 0.018 0.000 0.935 143 K CB -0.344 32.176 32.500 0.033 0.000 0.715 143 K HN 0.118 nan 8.250 nan 0.000 0.439 144 T N 1.010 115.598 114.554 0.056 0.000 2.777 144 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 144 T C 1.699 176.439 174.700 0.067 0.000 1.040 144 T CA 1.353 63.511 62.100 0.097 0.000 1.141 144 T CB -0.186 68.813 68.868 0.218 0.000 0.868 144 T HN 0.096 nan 8.240 nan 0.000 0.444 145 L N 0.601 121.858 121.223 0.056 0.000 2.131 145 L HA -0.057 4.282 4.340 -0.001 0.000 0.210 145 L C 2.908 179.803 176.870 0.041 0.000 1.092 145 L CA 1.089 55.964 54.840 0.060 0.000 0.759 145 L CB -0.348 41.751 42.059 0.068 0.000 0.903 145 L HN 0.158 nan 8.230 nan 0.000 0.435 146 E N -0.077 120.142 120.200 0.031 0.000 2.021 146 E HA -0.141 4.209 4.350 -0.001 0.000 0.189 146 E C 2.243 178.858 176.600 0.025 0.000 0.980 146 E CA 1.944 58.358 56.400 0.024 0.000 0.803 146 E CB -0.049 29.662 29.700 0.017 0.000 0.766 146 E HN 0.478 nan 8.360 nan 0.000 0.449 147 T N -1.607 112.963 114.554 0.028 0.000 3.055 147 T HA 0.042 4.392 4.350 -0.001 0.000 0.265 147 T C 0.660 175.376 174.700 0.026 0.000 1.111 147 T CA 0.214 62.330 62.100 0.026 0.000 1.118 147 T CB -0.095 68.790 68.868 0.028 0.000 0.909 147 T HN -0.049 nan 8.240 nan 0.000 0.501 148 N N 1.029 119.747 118.700 0.031 0.000 2.272 148 N HA 0.390 5.130 4.740 -0.001 0.000 0.305 148 N C -1.155 174.370 175.510 0.024 0.000 1.103 148 N CA -1.164 51.902 53.050 0.027 0.000 0.791 148 N CB 1.521 40.026 38.487 0.030 0.000 1.356 148 N HN 0.288 nan 8.380 nan 0.000 0.486 149 K N 0.573 120.983 120.400 0.017 0.000 2.166 149 K HA 0.199 4.519 4.320 -0.001 0.000 0.273 149 K C -0.887 175.720 176.600 0.012 0.000 1.095 149 K CA -0.260 56.036 56.287 0.015 0.000 0.985 149 K CB -0.084 32.422 32.500 0.011 0.000 1.172 149 K HN 0.107 nan 8.250 nan 0.000 0.401 150 V N 4.160 124.085 119.914 0.017 0.000 2.364 150 V HA 0.052 4.172 4.120 -0.001 0.000 0.272 150 V C 0.998 177.097 176.094 0.007 0.000 1.036 150 V CA -0.340 61.965 62.300 0.008 0.000 0.880 150 V CB 0.617 32.453 31.823 0.021 0.000 0.991 150 V HN 0.945 nan 8.190 nan 0.000 0.460 151 E N 2.089 122.285 120.200 -0.007 0.000 2.414 151 E HA 0.189 4.538 4.350 -0.001 0.000 0.208 151 E C -0.484 176.103 176.600 -0.020 0.000 0.820 151 E CA -0.343 56.054 56.400 -0.004 0.000 1.143 151 E CB 0.781 30.481 29.700 0.000 0.000 1.150 151 E HN 0.566 nan 8.360 nan 0.000 0.540 152 D N 1.941 122.319 120.400 -0.038 0.000 2.344 152 D HA 0.370 5.009 4.640 -0.001 0.000 0.239 152 D C -0.937 175.296 176.300 -0.112 0.000 1.064 152 D CA -0.393 53.575 54.000 -0.054 0.000 0.829 152 D CB 2.887 43.670 40.800 -0.029 0.000 1.129 152 D HN -0.094 nan 8.370 nan 0.000 0.506 153 V N 2.120 121.935 119.914 -0.165 0.000 2.540 153 V HA 0.395 4.515 4.120 -0.001 0.000 0.302 153 V C 0.186 176.147 176.094 -0.221 0.000 1.035 153 V CA -0.493 61.622 62.300 -0.308 0.000 0.873 153 V CB 2.160 33.591 31.823 -0.654 0.000 0.992 153 V HN 0.475 nan 8.190 nan 0.000 0.428 154 T N 6.033 120.471 114.554 -0.194 0.000 2.792 154 T HA 0.652 5.001 4.350 -0.001 0.000 0.280 154 T C -0.359 174.294 174.700 -0.079 0.000 0.990 154 T CA -0.147 61.892 62.100 -0.102 0.000 0.960 154 T CB 0.983 69.827 68.868 -0.041 0.000 0.939 154 T HN 0.389 nan 8.240 nan 0.000 0.439 155 I N 4.356 124.918 120.570 -0.014 0.000 2.339 155 I HA 0.387 4.556 4.170 -0.001 0.000 0.290 155 I C -0.420 175.746 176.117 0.081 0.000 0.994 155 I CA -0.971 60.362 61.300 0.056 0.000 1.191 155 I CB 1.274 39.337 38.000 0.106 0.000 1.343 155 I HN 0.364 nan 8.210 nan 0.000 0.458 156 I N 5.365 126.009 120.570 0.123 0.000 2.321 156 I HA 0.553 4.723 4.170 -0.001 0.000 0.291 156 I C 0.610 176.828 176.117 0.169 0.000 0.998 156 I CA -0.347 61.046 61.300 0.154 0.000 1.227 156 I CB 0.373 38.511 38.000 0.229 0.000 1.368 156 I HN 0.810 nan 8.210 nan 0.000 0.466 157 G N 4.000 112.881 108.800 0.134 0.000 3.355 157 G HA2 0.048 4.008 3.960 -0.001 0.000 0.686 157 G HA3 0.048 4.008 3.960 -0.001 0.000 0.686 157 G C 0.041 174.992 174.900 0.085 0.000 1.097 157 G CA -0.509 44.660 45.100 0.115 0.000 0.881 157 G HN 1.087 nan 8.290 nan 0.000 0.550 158 G N 0.836 109.673 108.800 0.060 0.000 4.125 158 G HA2 0.688 4.648 3.960 -0.001 0.000 0.301 158 G HA3 0.688 4.648 3.960 -0.001 0.000 0.301 158 G C 0.820 175.736 174.900 0.027 0.000 1.273 158 G CA 0.862 45.985 45.100 0.038 0.000 1.095 158 G HN 1.280 nan 8.290 nan 0.000 0.582 159 G N -0.251 108.572 108.800 0.039 0.000 2.782 159 G HA2 0.504 4.464 3.960 -0.001 0.000 0.201 159 G HA3 0.504 4.464 3.960 -0.001 0.000 0.201 159 G C 1.403 176.324 174.900 0.035 0.000 1.374 159 G CA 0.410 45.535 45.100 0.041 0.000 1.039 159 G HN 0.352 nan 8.290 nan 0.000 0.576 160 A N -0.654 122.192 122.820 0.044 0.000 1.865 160 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 160 A C 2.393 180.001 177.584 0.040 0.000 1.191 160 A CA 1.698 53.762 52.037 0.045 0.000 0.623 160 A CB -0.621 18.405 19.000 0.044 0.000 0.826 160 A HN 0.470 nan 8.150 nan 0.000 0.444 161 I N -0.501 120.094 120.570 0.043 0.000 2.252 161 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 161 I C 2.727 178.879 176.117 0.060 0.000 1.102 161 I CA 0.994 62.319 61.300 0.041 0.000 1.385 161 I CB -0.709 37.322 38.000 0.051 0.000 1.064 161 I HN 0.405 nan 8.210 nan 0.000 0.414 162 G N 1.253 110.097 108.800 0.073 0.000 2.440 162 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 162 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 162 G C 1.722 176.680 174.900 0.097 0.000 1.154 162 G CA 0.642 45.798 45.100 0.094 0.000 0.767 162 G HN 0.251 nan 8.290 nan 0.000 0.552 163 L N -0.117 121.131 121.223 0.041 0.000 2.027 163 L HA -0.029 4.310 4.340 -0.001 0.000 0.206 163 L C 2.943 179.943 176.870 0.217 0.000 1.074 163 L CA 1.269 56.120 54.840 0.018 0.000 0.745 163 L CB -0.402 41.538 42.059 -0.198 0.000 0.898 163 L HN 0.271 nan 8.230 nan 0.000 0.433 164 E N -0.506 119.764 120.200 0.116 0.000 2.106 164 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 164 E C 2.225 178.811 176.600 -0.023 0.000 0.984 164 E CA 1.002 57.435 56.400 0.055 0.000 0.806 164 E CB 0.002 29.675 29.700 -0.045 0.000 0.750 164 E HN 0.374 nan 8.360 nan 0.000 0.458 165 M N -0.028 119.572 119.600 0.001 0.000 2.349 165 M HA 0.018 4.498 4.480 -0.001 0.000 0.266 165 M C 2.289 178.659 176.300 0.116 0.000 1.076 165 M CA 0.615 55.887 55.300 -0.045 0.000 1.126 165 M CB -0.740 31.886 32.600 0.043 0.000 1.392 165 M HN 0.054 nan 8.290 nan 0.000 0.440 166 A N 0.155 123.108 122.820 0.221 0.000 1.902 166 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 166 A C 2.165 179.839 177.584 0.150 0.000 1.181 166 A CA 1.954 54.153 52.037 0.270 0.000 0.623 166 A CB -0.692 18.514 19.000 0.344 0.000 0.818 166 A HN 0.565 nan 8.150 nan 0.000 0.443 167 E N -0.779 119.466 120.200 0.075 0.000 2.031 167 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 167 E C 2.037 178.592 176.600 -0.075 0.000 0.994 167 E CA 1.731 58.087 56.400 -0.073 0.000 0.800 167 E CB -0.238 29.419 29.700 -0.070 0.000 0.752 167 E HN 0.516 nan 8.360 nan 0.000 0.447 168 T N 0.372 114.845 114.554 -0.135 0.000 2.665 168 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 168 T C 1.428 176.000 174.700 -0.214 0.000 1.035 168 T CA 1.706 63.657 62.100 -0.248 0.000 1.151 168 T CB -0.392 68.202 68.868 -0.458 0.000 0.862 168 T HN 0.168 nan 8.240 nan 0.000 0.438 169 F N 0.518 120.457 119.950 -0.019 0.000 2.259 169 F HA 0.032 4.559 4.527 -0.001 0.000 0.298 169 F C 2.416 178.213 175.800 -0.005 0.000 1.088 169 F CA 0.006 58.002 58.000 -0.008 0.000 1.358 169 F CB -0.935 38.068 39.000 0.004 0.000 1.040 169 F HN -0.029 nan 8.300 nan 0.000 0.505 170 V N -0.098 119.906 119.914 0.151 0.000 2.295 170 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 170 V C 2.153 178.274 176.094 0.045 0.000 1.049 170 V CA 1.925 64.272 62.300 0.078 0.000 1.024 170 V CB -0.546 31.282 31.823 0.008 0.000 0.648 170 V HN 0.288 nan 8.190 nan 0.000 0.447 171 E N -0.191 120.012 120.200 0.005 0.000 2.204 171 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 171 E C 1.945 178.556 176.600 0.019 0.000 0.990 171 E CA 0.954 57.353 56.400 -0.002 0.000 0.821 171 E CB -0.130 29.556 29.700 -0.025 0.000 0.750 171 E HN 0.512 nan 8.360 nan 0.000 0.477 172 L N -0.472 120.773 121.223 0.036 0.000 2.599 172 L HA 0.096 4.436 4.340 -0.001 0.000 0.230 172 L C 1.187 178.099 176.870 0.070 0.000 1.141 172 L CA 0.307 55.179 54.840 0.054 0.000 0.877 172 L CB 0.044 42.150 42.059 0.077 0.000 1.009 172 L HN 0.263 nan 8.230 nan 0.000 0.447 173 G N -0.040 108.802 108.800 0.070 0.000 2.149 173 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.235 173 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.235 173 G C 0.113 175.053 174.900 0.067 0.000 1.018 173 G CA -0.175 44.962 45.100 0.062 0.000 0.728 173 G HN 0.161 nan 8.290 nan 0.000 0.508 174 K N -0.086 120.369 120.400 0.092 0.000 2.087 174 K HA 0.456 4.775 4.320 -0.001 0.000 0.255 174 K C 0.352 176.984 176.600 0.054 0.000 0.988 174 K CA -0.880 55.449 56.287 0.070 0.000 0.915 174 K CB 1.231 33.781 32.500 0.083 0.000 1.043 174 K HN 0.255 nan 8.250 nan 0.000 0.457 175 K N 1.474 121.887 120.400 0.021 0.000 2.310 175 K HA 0.187 4.507 4.320 -0.001 0.000 0.290 175 K C -0.889 175.709 176.600 -0.002 0.000 1.077 175 K CA -0.314 55.983 56.287 0.017 0.000 0.922 175 K CB 0.426 32.927 32.500 0.002 0.000 1.057 175 K HN 0.217 nan 8.250 nan 0.000 0.479 176 V N 5.265 125.194 119.914 0.025 0.000 2.435 176 V HA 0.423 4.543 4.120 -0.001 0.000 0.290 176 V C -0.081 176.019 176.094 0.010 0.000 1.030 176 V CA -0.810 61.499 62.300 0.015 0.000 0.881 176 V CB 1.369 33.242 31.823 0.082 0.000 0.983 176 V HN 0.733 nan 8.190 nan 0.000 0.445 177 R N 5.855 126.341 120.500 -0.024 0.000 2.599 177 R HA 0.793 5.133 4.340 -0.001 0.000 0.295 177 R C -0.919 175.376 176.300 -0.008 0.000 0.963 177 R CA -0.667 55.411 56.100 -0.036 0.000 0.883 177 R CB 1.731 31.967 30.300 -0.107 0.000 1.171 177 R HN 0.873 nan 8.270 nan 0.000 0.450 178 M N 3.961 123.572 119.600 0.018 0.000 2.393 178 M HA 0.498 4.978 4.480 -0.001 0.000 0.316 178 M C -1.170 175.145 176.300 0.025 0.000 1.087 178 M CA -0.862 54.462 55.300 0.040 0.000 0.937 178 M CB 2.035 34.682 32.600 0.079 0.000 1.668 178 M HN 0.382 nan 8.290 nan 0.000 0.438 179 I N 2.020 122.610 120.570 0.034 0.000 2.389 179 I HA 0.472 4.641 4.170 -0.001 0.000 0.288 179 I C -0.740 175.409 176.117 0.052 0.000 0.999 179 I CA -0.424 60.895 61.300 0.031 0.000 1.129 179 I CB 1.874 39.890 38.000 0.028 0.000 1.288 179 I HN 0.717 nan 8.210 nan 0.000 0.444 180 E N 5.246 125.473 120.200 0.044 0.000 2.248 180 E HA 0.368 4.718 4.350 -0.001 0.000 0.267 180 E C 0.341 176.961 176.600 0.033 0.000 0.877 180 E CA -0.819 55.607 56.400 0.042 0.000 0.759 180 E CB 1.411 31.128 29.700 0.029 0.000 1.182 180 E HN 0.569 nan 8.360 nan 0.000 0.418 181 R N 2.772 123.295 120.500 0.039 0.000 2.275 181 R HA 0.250 4.590 4.340 -0.001 0.000 0.199 181 R C 0.189 176.491 176.300 0.003 0.000 0.989 181 R CA 0.018 56.138 56.100 0.033 0.000 1.016 181 R CB -0.011 30.323 30.300 0.057 0.000 0.918 181 R HN 0.227 nan 8.270 nan 0.000 0.473 182 N N 1.140 119.826 118.700 -0.023 0.000 2.405 182 N HA 0.016 4.756 4.740 -0.001 0.000 0.269 182 N C -0.106 175.353 175.510 -0.085 0.000 1.249 182 N CA -0.355 52.651 53.050 -0.074 0.000 0.974 182 N CB 0.703 39.109 38.487 -0.136 0.000 1.204 182 N HN -0.011 nan 8.380 nan 0.000 0.565 183 D N -0.705 119.621 120.400 -0.123 0.000 2.219 183 D HA -0.064 4.576 4.640 -0.001 0.000 0.205 183 D C 0.279 176.578 176.300 -0.001 0.000 0.970 183 D CA 1.572 55.539 54.000 -0.054 0.000 0.851 183 D CB 0.032 40.832 40.800 0.000 0.000 0.943 183 D HN 0.554 nan 8.370 nan 0.000 0.488 184 H N -1.925 117.138 119.070 -0.011 0.000 3.046 184 H HA 0.333 4.889 4.556 -0.001 0.000 0.361 184 H C 0.001 175.338 175.328 0.016 0.000 1.235 184 H CA -1.035 55.007 56.048 -0.010 0.000 1.146 184 H CB 0.817 30.565 29.762 -0.023 0.000 1.859 184 H HN -0.088 nan 8.280 nan 0.000 0.548 185 I N -1.108 119.566 120.570 0.172 0.000 3.004 185 I HA 0.446 4.616 4.170 -0.001 0.000 0.287 185 I C 1.077 177.309 176.117 0.192 0.000 1.144 185 I CA 0.437 61.801 61.300 0.108 0.000 1.353 185 I CB 0.366 38.396 38.000 0.050 0.000 1.417 185 I HN 0.957 nan 8.210 nan 0.000 0.602 186 G N 3.023 111.890 108.800 0.111 0.000 2.351 186 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.297 186 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.297 186 G C 0.598 175.709 174.900 0.352 0.000 1.054 186 G CA 0.478 45.702 45.100 0.208 0.000 1.123 186 G HN 1.238 nan 8.290 nan 0.000 0.512 187 T N -1.477 113.181 114.554 0.174 0.000 2.881 187 T HA -0.119 4.231 4.350 -0.001 0.000 0.270 187 T C 2.630 177.406 174.700 0.127 0.000 1.068 187 T CA 1.609 63.747 62.100 0.064 0.000 1.131 187 T CB -0.295 68.541 68.868 -0.053 0.000 0.871 187 T HN 1.313 nan 8.240 nan 0.000 0.479 188 I N -2.464 118.154 120.570 0.079 0.000 2.614 188 I HA 0.111 4.280 4.170 -0.001 0.000 0.258 188 I C 0.500 176.529 176.117 -0.148 0.000 1.189 188 I CA 0.215 61.473 61.300 -0.070 0.000 1.462 188 I CB -0.808 37.080 38.000 -0.186 0.000 1.092 188 I HN 0.062 nan 8.210 nan 0.000 0.442 189 Y N 2.734 123.096 120.300 0.103 0.000 2.301 189 Y HA 0.223 4.772 4.550 -0.001 0.000 0.328 189 Y C 0.758 176.705 175.900 0.077 0.000 1.242 189 Y CA -0.567 57.576 58.100 0.072 0.000 1.323 189 Y CB 0.237 38.724 38.460 0.045 0.000 1.266 189 Y HN 0.036 nan 8.280 nan 0.000 0.527 190 D N 0.741 121.237 120.400 0.160 0.000 2.368 190 D HA 0.023 4.663 4.640 -0.001 0.000 0.240 190 D C 1.223 177.507 176.300 -0.027 0.000 1.169 190 D CA 0.573 54.621 54.000 0.080 0.000 0.906 190 D CB 1.066 41.901 40.800 0.059 0.000 1.187 190 D HN 0.865 nan 8.370 nan 0.000 0.435 191 G N 1.211 109.975 108.800 -0.060 0.000 2.476 191 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.218 191 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.218 191 G C 1.086 175.848 174.900 -0.230 0.000 1.164 191 G CA 1.309 46.282 45.100 -0.212 0.000 0.768 191 G HN 0.638 nan 8.290 nan 0.000 0.560 192 D N 0.199 120.522 120.400 -0.127 0.000 2.178 192 D HA -0.105 4.535 4.640 -0.001 0.000 0.202 192 D C 2.218 178.396 176.300 -0.203 0.000 0.974 192 D CA 0.860 54.770 54.000 -0.150 0.000 0.841 192 D CB -0.403 40.359 40.800 -0.063 0.000 0.953 192 D HN 0.273 nan 8.370 nan 0.000 0.478 193 M N 0.531 120.091 119.600 -0.066 0.000 2.388 193 M HA 0.222 4.702 4.480 -0.001 0.000 0.265 193 M C 2.344 178.601 176.300 -0.072 0.000 1.088 193 M CA 0.752 56.084 55.300 0.054 0.000 1.134 193 M CB -0.839 31.892 32.600 0.218 0.000 1.384 193 M HN 0.169 nan 8.290 nan 0.000 0.447 194 A N 0.454 123.163 122.820 -0.185 0.000 2.067 194 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 194 A C 2.019 179.479 177.584 -0.207 0.000 1.158 194 A CA 1.275 53.160 52.037 -0.253 0.000 0.661 194 A CB -0.611 17.993 19.000 -0.660 0.000 0.801 194 A HN 0.558 nan 8.150 nan 0.000 0.452 195 E N -1.090 118.930 120.200 -0.298 0.000 2.110 195 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 195 E C 1.564 178.044 176.600 -0.200 0.000 0.988 195 E CA 1.543 57.780 56.400 -0.271 0.000 0.804 195 E CB -0.348 29.094 29.700 -0.431 0.000 0.745 195 E HN 0.892 nan 8.360 nan 0.000 0.458 196 Y N 0.510 120.751 120.300 -0.100 0.000 2.293 196 Y HA -0.140 4.410 4.550 -0.001 0.000 0.291 196 Y C 2.202 178.093 175.900 -0.015 0.000 1.137 196 Y CA 0.416 58.453 58.100 -0.106 0.000 1.202 196 Y CB -0.130 38.217 38.460 -0.189 0.000 0.990 196 Y HN 0.012 nan 8.280 nan 0.000 0.537 197 I N -1.138 119.494 120.570 0.102 0.000 2.202 197 I HA -0.336 3.833 4.170 -0.001 0.000 0.242 197 I C 2.309 178.535 176.117 0.181 0.000 1.091 197 I CA 1.604 62.959 61.300 0.092 0.000 1.368 197 I CB -0.592 37.352 38.000 -0.092 0.000 1.058 197 I HN 0.205 nan 8.210 nan 0.000 0.410 198 Y N 2.232 122.549 120.300 0.028 0.000 2.165 198 Y HA -0.275 4.274 4.550 -0.001 0.000 0.286 198 Y C 2.463 178.406 175.900 0.071 0.000 1.155 198 Y CA 1.657 59.785 58.100 0.047 0.000 1.164 198 Y CB -0.245 38.213 38.460 -0.004 0.000 0.978 198 Y HN -0.021 nan 8.280 nan 0.000 0.513 199 K N -0.268 120.119 120.400 -0.022 0.000 2.057 199 K HA -0.245 4.075 4.320 -0.001 0.000 0.207 199 K C 2.069 178.622 176.600 -0.078 0.000 1.049 199 K CA 1.730 57.958 56.287 -0.098 0.000 0.931 199 K CB -0.216 32.303 32.500 0.032 0.000 0.714 199 K HN 0.258 nan 8.250 nan 0.000 0.440 200 E N 0.968 121.205 120.200 0.061 0.000 2.072 200 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 200 E C 1.721 178.380 176.600 0.099 0.000 0.985 200 E CA 1.435 57.898 56.400 0.105 0.000 0.801 200 E CB -0.112 29.706 29.700 0.196 0.000 0.750 200 E HN 0.286 nan 8.360 nan 0.000 0.452 201 A N 0.371 123.292 122.820 0.168 0.000 1.898 201 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 201 A C 2.108 179.665 177.584 -0.045 0.000 1.181 201 A CA 1.832 53.958 52.037 0.149 0.000 0.620 201 A CB -0.889 18.297 19.000 0.311 0.000 0.819 201 A HN 0.384 nan 8.150 nan 0.000 0.442 202 D N -0.712 119.549 120.400 -0.233 0.000 2.123 202 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 202 D C 1.959 178.083 176.300 -0.294 0.000 0.992 202 D CA 1.509 55.322 54.000 -0.312 0.000 0.833 202 D CB -0.078 40.392 40.800 -0.551 0.000 0.954 202 D HN 0.430 nan 8.370 nan 0.000 0.455 203 K N -0.894 119.330 120.400 -0.294 0.000 2.103 203 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 203 K C 1.273 177.459 176.600 -0.691 0.000 1.048 203 K CA 1.005 57.038 56.287 -0.423 0.000 0.930 203 K CB 0.011 32.301 32.500 -0.349 0.000 0.716 203 K HN 0.406 nan 8.250 nan 0.000 0.444 204 H N -0.756 118.084 119.070 -0.384 0.000 2.517 204 H HA 0.058 4.614 4.556 -0.001 0.000 0.282 204 H C -0.470 174.731 175.328 -0.211 0.000 1.023 204 H CA 0.265 56.125 56.048 -0.314 0.000 1.169 204 H CB 0.256 29.897 29.762 -0.202 0.000 1.454 204 H HN 0.300 nan 8.280 nan 0.000 0.556 205 H N -0.979 118.099 119.070 0.014 0.000 2.826 205 H HA -0.137 4.419 4.556 -0.001 0.000 0.306 205 H C 0.079 175.419 175.328 0.021 0.000 1.235 205 H CA 0.495 56.545 56.048 0.003 0.000 1.150 205 H CB -2.418 27.344 29.762 -0.000 0.000 1.409 205 H HN 0.388 nan 8.280 nan 0.000 0.420 206 I N 1.311 121.932 120.570 0.085 0.000 2.312 206 I HA 0.071 4.241 4.170 -0.001 0.000 0.291 206 I C 1.130 177.283 176.117 0.061 0.000 1.031 206 I CA 0.058 61.409 61.300 0.086 0.000 1.293 206 I CB 1.227 39.299 38.000 0.121 0.000 1.403 206 I HN 0.137 nan 8.210 nan 0.000 0.484 207 E N 7.040 127.266 120.200 0.044 0.000 2.299 207 E HA 0.254 4.604 4.350 -0.001 0.000 0.272 207 E C -0.843 175.778 176.600 0.035 0.000 1.043 207 E CA -0.272 56.141 56.400 0.022 0.000 0.895 207 E CB 0.672 30.350 29.700 -0.036 0.000 1.011 207 E HN 0.468 nan 8.360 nan 0.000 0.432 208 I N 6.309 126.931 120.570 0.086 0.000 2.330 208 I HA 0.198 4.368 4.170 -0.001 0.000 0.289 208 I C -0.510 175.650 176.117 0.073 0.000 1.001 208 I CA -0.475 60.893 61.300 0.113 0.000 1.193 208 I CB 0.911 39.051 38.000 0.234 0.000 1.345 208 I HN 0.383 nan 8.210 nan 0.000 0.461 209 L N 6.164 127.400 121.223 0.022 0.000 2.298 209 L HA 0.494 4.834 4.340 -0.001 0.000 0.284 209 L C 0.082 176.966 176.870 0.024 0.000 1.013 209 L CA -0.236 54.607 54.840 0.004 0.000 0.824 209 L CB 1.635 43.665 42.059 -0.048 0.000 1.221 209 L HN 0.496 nan 8.230 nan 0.000 0.418 210 T N 1.332 115.900 114.554 0.022 0.000 2.940 210 T HA 0.287 4.636 4.350 -0.001 0.000 0.288 210 T C 0.381 175.088 174.700 0.012 0.000 1.033 210 T CA -0.333 61.776 62.100 0.015 0.000 1.033 210 T CB 0.747 69.617 68.868 0.003 0.000 1.079 210 T HN 0.786 nan 8.240 nan 0.000 0.496 211 N N 1.375 120.079 118.700 0.006 0.000 2.716 211 N HA -0.188 4.552 4.740 -0.001 0.000 0.250 211 N C -0.627 174.895 175.510 0.021 0.000 1.033 211 N CA 0.773 53.828 53.050 0.009 0.000 0.727 211 N CB -0.651 37.838 38.487 0.003 0.000 0.950 211 N HN 0.615 nan 8.380 nan 0.000 0.541 212 E N 0.342 120.559 120.200 0.029 0.000 2.210 212 E HA 0.333 4.682 4.350 -0.001 0.000 0.266 212 E C -1.225 175.395 176.600 0.034 0.000 0.883 212 E CA -0.834 55.589 56.400 0.037 0.000 0.761 212 E CB 0.827 30.559 29.700 0.055 0.000 1.156 212 E HN 0.163 nan 8.360 nan 0.000 0.412 213 N N 3.305 122.018 118.700 0.022 0.000 2.476 213 N HA 0.196 4.936 4.740 -0.001 0.000 0.257 213 N C -0.824 174.652 175.510 -0.057 0.000 0.970 213 N CA -0.409 52.652 53.050 0.018 0.000 0.938 213 N CB 1.931 40.441 38.487 0.039 0.000 1.144 213 N HN 0.203 nan 8.380 nan 0.000 0.500 214 V N 3.300 123.121 119.914 -0.154 0.000 2.599 214 V HA -0.054 4.066 4.120 -0.001 0.000 0.300 214 V C 1.668 177.456 176.094 -0.510 0.000 1.034 214 V CA 0.640 62.651 62.300 -0.482 0.000 1.115 214 V CB 0.527 31.735 31.823 -1.025 0.000 0.934 214 V HN 0.734 nan 8.190 nan 0.000 0.485 215 K N 3.790 123.901 120.400 -0.482 0.000 2.424 215 K HA 0.640 4.960 4.320 -0.001 0.000 0.198 215 K C 0.368 176.758 176.600 -0.351 0.000 1.190 215 K CA 0.497 56.614 56.287 -0.284 0.000 0.935 215 K CB 0.969 33.397 32.500 -0.121 0.000 1.087 215 K HN 0.661 nan 8.250 nan 0.000 0.524 216 A N 0.765 123.284 122.820 -0.502 0.000 2.612 216 A HA 0.644 4.964 4.320 -0.001 0.000 0.293 216 A C -1.899 175.397 177.584 -0.479 0.000 1.075 216 A CA -0.782 51.006 52.037 -0.414 0.000 0.680 216 A CB 0.893 19.801 19.000 -0.153 0.000 1.279 216 A HN 0.123 nan 8.150 nan 0.000 0.411 217 F N 1.428 121.343 119.950 -0.059 0.000 2.427 217 F HA 0.579 5.105 4.527 -0.001 0.000 0.346 217 F C 0.516 176.298 175.800 -0.030 0.000 1.120 217 F CA -0.833 57.135 58.000 -0.054 0.000 1.033 217 F CB 1.802 40.792 39.000 -0.017 0.000 1.126 217 F HN 0.274 nan 8.300 nan 0.000 0.462 218 K N 1.708 122.200 120.400 0.152 0.000 2.123 218 K HA 0.883 5.203 4.320 -0.001 0.000 0.259 218 K C 0.155 176.789 176.600 0.056 0.000 0.960 218 K CA -0.634 55.696 56.287 0.071 0.000 0.872 218 K CB 1.772 34.286 32.500 0.025 0.000 1.079 218 K HN 0.869 nan 8.250 nan 0.000 0.440 219 G N 1.099 109.922 108.800 0.038 0.000 2.350 219 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.304 219 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.304 219 G C -0.141 174.772 174.900 0.022 0.000 1.421 219 G CA -0.768 44.346 45.100 0.024 0.000 0.934 219 G HN 0.473 nan 8.290 nan 0.000 0.632 220 N N -0.394 118.315 118.700 0.014 0.000 2.255 220 N HA -0.005 4.735 4.740 -0.001 0.000 0.192 220 N C 1.607 177.125 175.510 0.013 0.000 1.049 220 N CA 1.190 54.248 53.050 0.013 0.000 0.886 220 N CB 0.456 38.948 38.487 0.009 0.000 1.064 220 N HN 0.652 nan 8.380 nan 0.000 0.457 221 E N 0.628 120.834 120.200 0.009 0.000 2.175 221 E HA 0.092 4.442 4.350 -0.001 0.000 0.195 221 E C 0.222 176.822 176.600 -0.000 0.000 0.934 221 E CA 0.008 56.412 56.400 0.007 0.000 0.870 221 E CB 0.592 30.296 29.700 0.007 0.000 0.838 221 E HN 0.157 nan 8.360 nan 0.000 0.474 222 R N 0.844 121.341 120.500 -0.005 0.000 2.596 222 R HA 0.316 4.656 4.340 -0.001 0.000 0.267 222 R C -0.214 176.073 176.300 -0.022 0.000 1.026 222 R CA -0.662 55.427 56.100 -0.018 0.000 1.087 222 R CB 1.565 31.857 30.300 -0.014 0.000 1.132 222 R HN -0.045 nan 8.270 nan 0.000 0.531 223 V N -0.084 119.800 119.914 -0.051 0.000 2.740 223 V HA 0.029 4.148 4.120 -0.001 0.000 0.303 223 V C 0.807 176.881 176.094 -0.034 0.000 1.054 223 V CA 0.106 62.374 62.300 -0.053 0.000 1.106 223 V CB 0.594 32.336 31.823 -0.136 0.000 0.957 223 V HN 1.065 nan 8.190 nan 0.000 0.486 224 E N 2.399 122.592 120.200 -0.012 0.000 2.639 224 E HA 0.596 4.946 4.350 -0.001 0.000 0.225 224 E C 0.329 176.932 176.600 0.004 0.000 0.921 224 E CA 0.317 56.714 56.400 -0.007 0.000 1.184 224 E CB 1.216 30.916 29.700 -0.001 0.000 1.160 224 E HN 1.008 nan 8.360 nan 0.000 0.547 225 A N 0.763 123.594 122.820 0.018 0.000 2.594 225 A HA 0.539 4.859 4.320 -0.001 0.000 0.296 225 A C -1.402 176.233 177.584 0.086 0.000 1.061 225 A CA -0.623 51.435 52.037 0.036 0.000 0.689 225 A CB 2.030 21.036 19.000 0.010 0.000 1.280 225 A HN 0.024 nan 8.150 nan 0.000 0.406 226 V N 1.828 121.806 119.914 0.107 0.000 2.384 226 V HA 0.430 4.550 4.120 -0.001 0.000 0.287 226 V C 0.202 176.298 176.094 0.003 0.000 1.020 226 V CA -0.395 62.003 62.300 0.164 0.000 0.850 226 V CB 1.334 33.291 31.823 0.223 0.000 0.987 226 V HN 0.914 nan 8.190 nan 0.000 0.436 227 E N 3.383 123.532 120.200 -0.084 0.000 2.227 227 E HA 0.575 4.924 4.350 -0.001 0.000 0.282 227 E C -0.133 176.344 176.600 -0.204 0.000 1.015 227 E CA -0.273 56.022 56.400 -0.174 0.000 0.823 227 E CB 1.409 31.019 29.700 -0.151 0.000 1.081 227 E HN 0.888 nan 8.360 nan 0.000 0.396 228 T N 0.203 114.647 114.554 -0.184 0.000 2.773 228 T HA 0.174 4.524 4.350 -0.001 0.000 0.278 228 T C 0.724 175.366 174.700 -0.098 0.000 1.011 228 T CA -0.429 61.598 62.100 -0.122 0.000 1.014 228 T CB 1.028 69.898 68.868 0.003 0.000 1.293 228 T HN 0.476 nan 8.240 nan 0.000 0.554 229 D N -0.407 119.961 120.400 -0.054 0.000 2.348 229 D HA -0.018 4.621 4.640 -0.001 0.000 0.216 229 D C 1.120 177.406 176.300 -0.024 0.000 0.970 229 D CA 0.710 54.689 54.000 -0.035 0.000 0.889 229 D CB -0.034 40.758 40.800 -0.014 0.000 0.912 229 D HN 0.664 nan 8.370 nan 0.000 0.524 230 K N -0.655 119.740 120.400 -0.009 0.000 2.373 230 K HA 0.418 4.738 4.320 -0.001 0.000 0.200 230 K C 0.744 177.332 176.600 -0.021 0.000 1.054 230 K CA 0.252 56.548 56.287 0.016 0.000 1.065 230 K CB 1.863 34.406 32.500 0.071 0.000 0.886 230 K HN 0.208 nan 8.250 nan 0.000 0.546 231 G N 0.005 108.713 108.800 -0.153 0.000 2.321 231 G HA2 0.150 4.109 3.960 -0.001 0.000 0.296 231 G HA3 0.150 4.109 3.960 -0.001 0.000 0.296 231 G C -1.533 172.953 174.900 -0.690 0.000 1.287 231 G CA -0.681 44.183 45.100 -0.393 0.000 0.846 231 G HN -0.136 nan 8.290 nan 0.000 0.508 232 T N 0.669 114.760 114.554 -0.772 0.000 2.841 232 T HA 0.662 5.012 4.350 -0.001 0.000 0.285 232 T C -1.472 172.844 174.700 -0.641 0.000 0.991 232 T CA -0.158 61.575 62.100 -0.612 0.000 0.966 232 T CB 0.998 69.704 68.868 -0.269 0.000 0.962 232 T HN 0.436 nan 8.240 nan 0.000 0.438 233 Y N 0.876 121.168 120.300 -0.012 0.000 2.409 233 Y HA 0.511 5.061 4.550 -0.001 0.000 0.343 233 Y C 0.448 176.341 175.900 -0.011 0.000 0.973 233 Y CA -1.425 56.669 58.100 -0.010 0.000 1.064 233 Y CB 1.499 39.953 38.460 -0.010 0.000 1.207 233 Y HN 0.432 nan 8.280 nan 0.000 0.452 234 K N 2.178 122.658 120.400 0.134 0.000 2.451 234 K HA 0.546 4.866 4.320 -0.001 0.000 0.280 234 K C -0.887 175.741 176.600 0.047 0.000 1.020 234 K CA 0.123 56.448 56.287 0.063 0.000 1.008 234 K CB 0.163 32.688 32.500 0.042 0.000 0.917 234 K HN 0.867 nan 8.250 nan 0.000 0.478 235 A N 4.231 127.058 122.820 0.012 0.000 2.437 235 A HA 0.253 4.573 4.320 -0.001 0.000 0.293 235 A C -0.739 176.814 177.584 -0.052 0.000 1.038 235 A CA -0.824 51.195 52.037 -0.031 0.000 0.708 235 A CB 1.112 20.088 19.000 -0.041 0.000 1.251 235 A HN 0.849 nan 8.150 nan 0.000 0.409 236 D N 1.064 121.427 120.400 -0.063 0.000 2.346 236 D HA 0.161 4.801 4.640 -0.001 0.000 0.206 236 D C 0.049 176.310 176.300 -0.065 0.000 1.001 236 D CA 0.813 54.782 54.000 -0.051 0.000 0.871 236 D CB 0.785 41.565 40.800 -0.034 0.000 0.943 236 D HN 0.407 nan 8.370 nan 0.000 0.518 237 L N 0.803 121.960 121.223 -0.110 0.000 2.543 237 L HA 0.310 4.649 4.340 -0.001 0.000 0.265 237 L C -1.836 174.924 176.870 -0.184 0.000 0.945 237 L CA -0.585 54.190 54.840 -0.109 0.000 0.869 237 L CB 2.430 44.428 42.059 -0.101 0.000 1.294 237 L HN -0.371 nan 8.230 nan 0.000 0.405 238 V N 5.043 124.850 119.914 -0.178 0.000 2.448 238 V HA 0.443 4.563 4.120 -0.001 0.000 0.295 238 V C -0.519 175.524 176.094 -0.085 0.000 1.025 238 V CA -0.554 61.612 62.300 -0.223 0.000 0.859 238 V CB 1.823 33.348 31.823 -0.496 0.000 0.988 238 V HN 0.551 nan 8.190 nan 0.000 0.431 239 L N 6.509 127.728 121.223 -0.006 0.000 2.287 239 L HA 0.625 4.964 4.340 -0.001 0.000 0.287 239 L C -0.399 176.557 176.870 0.142 0.000 1.022 239 L CA 0.071 54.988 54.840 0.128 0.000 0.814 239 L CB 1.609 43.806 42.059 0.231 0.000 1.217 239 L HN 0.461 nan 8.230 nan 0.000 0.420 240 V N 4.533 124.555 119.914 0.180 0.000 2.348 240 V HA 0.437 4.557 4.120 -0.001 0.000 0.270 240 V C 0.186 176.400 176.094 0.200 0.000 1.037 240 V CA -0.027 62.425 62.300 0.253 0.000 0.872 240 V CB 0.920 32.952 31.823 0.347 0.000 1.002 240 V HN 0.912 nan 8.190 nan 0.000 0.464 241 S N 2.715 118.528 115.700 0.187 0.000 2.235 241 S HA 0.236 4.705 4.470 -0.001 0.000 0.152 241 S C 0.035 174.715 174.600 0.133 0.000 1.649 241 S CA -0.254 58.031 58.200 0.141 0.000 1.277 241 S CB 0.901 64.175 63.200 0.124 0.000 1.299 241 S HN 0.749 nan 8.310 nan 0.000 0.388 242 V N -1.333 118.664 119.914 0.138 0.000 3.271 242 V HA 0.801 4.920 4.120 -0.001 0.000 0.327 242 V C 0.907 177.049 176.094 0.080 0.000 1.389 242 V CA 0.230 62.605 62.300 0.126 0.000 1.156 242 V CB -0.703 31.221 31.823 0.169 0.000 1.103 242 V HN 1.259 nan 8.190 nan 0.000 0.453 243 G N -0.039 108.803 108.800 0.071 0.000 2.353 243 G HA2 0.352 4.312 3.960 -0.001 0.000 0.615 243 G HA3 0.352 4.312 3.960 -0.001 0.000 0.615 243 G C -0.893 174.038 174.900 0.052 0.000 1.280 243 G CA 0.069 45.203 45.100 0.057 0.000 1.000 243 G HN 1.560 nan 8.290 nan 0.000 0.516 244 V N -3.288 116.658 119.914 0.055 0.000 3.130 244 V HA 0.961 5.081 4.120 -0.001 0.000 0.310 244 V C -0.416 175.711 176.094 0.056 0.000 1.158 244 V CA -0.920 61.416 62.300 0.059 0.000 1.029 244 V CB 2.118 33.986 31.823 0.075 0.000 1.057 244 V HN 1.143 nan 8.190 nan 0.000 0.436 245 K N 1.888 122.315 120.400 0.045 0.000 2.427 245 K HA 0.619 4.939 4.320 -0.001 0.000 0.252 245 K C -3.035 173.580 176.600 0.024 0.000 0.931 245 K CA -2.159 54.136 56.287 0.014 0.000 0.793 245 K CB 2.820 35.315 32.500 -0.009 0.000 1.211 245 K HN 0.557 nan 8.250 nan 0.000 0.426 246 P HA -0.002 nan 4.420 nan 0.000 0.265 246 P C -0.854 176.457 177.300 0.017 0.000 1.193 246 P CA -0.074 63.023 63.100 -0.004 0.000 0.765 246 P CB 0.362 31.995 31.700 -0.112 0.000 0.823 247 N N 2.055 120.794 118.700 0.065 0.000 3.178 247 N HA 0.033 4.772 4.740 -0.001 0.000 0.300 247 N C 0.507 176.129 175.510 0.187 0.000 1.242 247 N CA 0.395 53.517 53.050 0.121 0.000 1.192 247 N CB -0.400 38.164 38.487 0.129 0.000 1.463 247 N HN 0.454 nan 8.380 nan 0.000 0.539 248 T N -4.187 110.397 114.554 0.051 0.000 3.170 248 T HA 0.152 4.501 4.350 -0.001 0.000 0.288 248 T C 0.667 175.231 174.700 -0.226 0.000 0.992 248 T CA -0.374 61.638 62.100 -0.146 0.000 0.909 248 T CB 0.146 68.912 68.868 -0.170 0.000 1.133 248 T HN -0.090 nan 8.240 nan 0.000 0.530 249 D N 1.996 122.379 120.400 -0.028 0.000 2.178 249 D HA -0.043 4.596 4.640 -0.001 0.000 0.201 249 D C 1.433 177.728 176.300 -0.008 0.000 0.980 249 D CA 1.315 55.307 54.000 -0.012 0.000 0.842 249 D CB -0.542 40.290 40.800 0.053 0.000 0.948 249 D HN 0.721 nan 8.370 nan 0.000 0.472 250 F N -0.244 119.710 119.950 0.007 0.000 2.641 250 F HA 0.122 4.648 4.527 -0.001 0.000 0.298 250 F C 1.246 177.062 175.800 0.027 0.000 1.146 250 F CA 0.431 58.444 58.000 0.021 0.000 1.464 250 F CB -0.455 38.566 39.000 0.034 0.000 1.101 250 F HN -0.069 nan 8.300 nan 0.000 0.585 251 L N -0.057 120.822 121.223 -0.574 0.000 2.585 251 L HA 0.149 4.489 4.340 -0.001 0.000 0.226 251 L C 0.598 177.358 176.870 -0.184 0.000 1.113 251 L CA -0.128 54.448 54.840 -0.440 0.000 0.876 251 L CB -0.432 41.280 42.059 -0.577 0.000 1.072 251 L HN -0.027 nan 8.230 nan 0.000 0.468 252 E N 1.079 121.202 120.200 -0.128 0.000 2.585 252 E HA 0.166 4.516 4.350 -0.001 0.000 0.252 252 E C 1.006 177.585 176.600 -0.035 0.000 0.981 252 E CA 1.131 57.490 56.400 -0.067 0.000 0.943 252 E CB 0.123 29.798 29.700 -0.042 0.000 0.923 252 E HN 0.321 nan 8.360 nan 0.000 0.486 253 G N 2.644 111.426 108.800 -0.031 0.000 2.148 253 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.203 253 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.203 253 G C 0.779 175.678 174.900 -0.001 0.000 0.993 253 G CA 0.519 45.613 45.100 -0.010 0.000 0.661 253 G HN 0.706 nan 8.290 nan 0.000 0.518 254 T N -2.859 111.686 114.554 -0.016 0.000 3.001 254 T HA 0.246 4.596 4.350 -0.001 0.000 0.251 254 T C 1.361 176.058 174.700 -0.005 0.000 1.040 254 T CA 1.044 63.144 62.100 0.000 0.000 0.985 254 T CB 0.064 68.925 68.868 -0.012 0.000 1.011 254 T HN 0.700 nan 8.240 nan 0.000 0.509 255 N N 0.326 119.013 118.700 -0.021 0.000 2.965 255 N HA -0.122 4.618 4.740 -0.001 0.000 0.232 255 N C -0.395 175.093 175.510 -0.036 0.000 0.913 255 N CA 0.718 53.754 53.050 -0.023 0.000 0.981 255 N CB -1.883 36.598 38.487 -0.010 0.000 1.077 255 N HN 0.543 nan 8.380 nan 0.000 0.589 256 I N 2.354 122.894 120.570 -0.049 0.000 2.581 256 I HA -0.027 4.143 4.170 -0.001 0.000 0.285 256 I C 1.091 177.162 176.117 -0.077 0.000 1.129 256 I CA 0.241 61.501 61.300 -0.066 0.000 1.397 256 I CB 0.248 38.197 38.000 -0.085 0.000 1.399 256 I HN -0.136 nan 8.210 nan 0.000 0.537 257 R N 4.592 125.049 120.500 -0.072 0.000 2.491 257 R HA 0.259 4.599 4.340 -0.001 0.000 0.283 257 R C 0.122 176.370 176.300 -0.086 0.000 1.072 257 R CA 0.048 56.105 56.100 -0.072 0.000 1.048 257 R CB 0.705 30.965 30.300 -0.067 0.000 0.983 257 R HN 0.693 nan 8.270 nan 0.000 0.450 258 T N -0.575 113.929 114.554 -0.082 0.000 2.906 258 T HA 0.303 4.653 4.350 -0.001 0.000 0.295 258 T C -0.065 174.594 174.700 -0.069 0.000 1.075 258 T CA -1.261 60.781 62.100 -0.096 0.000 1.005 258 T CB 1.538 70.336 68.868 -0.117 0.000 1.136 258 T HN 0.603 nan 8.240 nan 0.000 0.498 259 N N 0.128 118.784 118.700 -0.074 0.000 2.328 259 N HA 0.102 4.842 4.740 -0.001 0.000 0.277 259 N C 1.178 176.685 175.510 -0.005 0.000 1.286 259 N CA 0.286 53.335 53.050 -0.002 0.000 0.949 259 N CB -0.462 38.051 38.487 0.042 0.000 1.136 259 N HN 1.030 nan 8.380 nan 0.000 0.550 260 H N -1.475 117.562 119.070 -0.056 0.000 2.352 260 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 260 H C 1.256 176.547 175.328 -0.062 0.000 1.097 260 H CA 1.837 57.856 56.048 -0.048 0.000 1.311 260 H CB -0.120 29.625 29.762 -0.029 0.000 1.377 260 H HN 0.711 nan 8.280 nan 0.000 0.504 261 K N 0.214 120.206 120.400 -0.680 0.000 2.486 261 K HA 0.174 4.494 4.320 -0.001 0.000 0.194 261 K C 1.238 177.656 176.600 -0.304 0.000 1.033 261 K CA 0.614 56.610 56.287 -0.485 0.000 1.004 261 K CB 0.384 32.554 32.500 -0.551 0.000 0.798 261 K HN 0.574 nan 8.250 nan 0.000 0.495 262 G N 0.691 109.336 108.800 -0.257 0.000 2.176 262 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.232 262 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.232 262 G C 0.200 174.962 174.900 -0.231 0.000 0.986 262 G CA -0.164 44.817 45.100 -0.199 0.000 0.643 262 G HN 0.641 nan 8.290 nan 0.000 0.522 263 A N 0.344 122.965 122.820 -0.330 0.000 2.450 263 A HA 0.665 4.985 4.320 -0.001 0.000 0.255 263 A C 0.691 178.157 177.584 -0.197 0.000 1.096 263 A CA -0.101 51.736 52.037 -0.334 0.000 0.778 263 A CB 0.170 18.826 19.000 -0.574 0.000 1.031 263 A HN 0.797 nan 8.150 nan 0.000 0.494 264 I N 2.818 123.300 120.570 -0.147 0.000 2.517 264 I HA 0.027 4.197 4.170 -0.001 0.000 0.285 264 I C 0.411 176.466 176.117 -0.104 0.000 1.106 264 I CA -0.037 61.194 61.300 -0.115 0.000 1.402 264 I CB 0.410 38.355 38.000 -0.092 0.000 1.399 264 I HN 0.581 nan 8.210 nan 0.000 0.535 265 E N 6.351 126.486 120.200 -0.108 0.000 2.376 265 E HA 0.172 4.522 4.350 -0.001 0.000 0.266 265 E C -0.399 176.127 176.600 -0.124 0.000 1.009 265 E CA -0.001 56.320 56.400 -0.131 0.000 0.902 265 E CB 1.301 30.913 29.700 -0.148 0.000 0.972 265 E HN 0.436 nan 8.360 nan 0.000 0.439 266 V N 0.552 120.394 119.914 -0.120 0.000 2.823 266 V HA 0.503 4.623 4.120 -0.001 0.000 0.312 266 V C 0.014 176.066 176.094 -0.070 0.000 1.072 266 V CA -1.275 60.986 62.300 -0.063 0.000 0.937 266 V CB 1.971 33.802 31.823 0.013 0.000 1.013 266 V HN 0.631 nan 8.190 nan 0.000 0.430 267 N N 3.054 121.732 118.700 -0.037 0.000 2.431 267 N HA 0.480 5.219 4.740 -0.001 0.000 0.289 267 N C 1.220 176.729 175.510 -0.001 0.000 1.277 267 N CA 0.031 53.066 53.050 -0.025 0.000 0.972 267 N CB 0.580 39.041 38.487 -0.043 0.000 1.143 267 N HN 1.002 nan 8.380 nan 0.000 0.578 268 A N -1.120 121.582 122.820 -0.196 0.000 2.032 268 A HA -0.166 4.154 4.320 -0.001 0.000 0.221 268 A C 1.033 178.435 177.584 -0.303 0.000 1.165 268 A CA 1.200 53.022 52.037 -0.359 0.000 0.645 268 A CB -1.172 17.374 19.000 -0.757 0.000 0.807 268 A HN 0.692 nan 8.150 nan 0.000 0.453 269 Y N -2.118 118.260 120.300 0.131 0.000 2.607 269 Y HA 0.261 4.810 4.550 -0.001 0.000 0.266 269 Y C 0.735 176.753 175.900 0.195 0.000 1.178 269 Y CA -0.234 57.958 58.100 0.153 0.000 1.226 269 Y CB 0.401 38.943 38.460 0.138 0.000 1.144 269 Y HN 0.123 nan 8.280 nan 0.000 0.528 270 M N -0.644 119.091 119.600 0.225 0.000 2.899 270 M HA -0.293 4.187 4.480 -0.001 0.000 0.195 270 M C -0.736 175.664 176.300 0.165 0.000 0.603 270 M CA 0.888 56.306 55.300 0.196 0.000 0.712 270 M CB -2.478 30.259 32.600 0.229 0.000 2.569 270 M HN 0.420 nan 8.290 nan 0.000 0.406 271 Q N 0.748 120.560 119.800 0.020 0.000 2.243 271 Q HA 0.539 4.878 4.340 -0.001 0.000 0.252 271 Q C 1.082 176.977 176.000 -0.175 0.000 0.909 271 Q CA 0.019 55.651 55.803 -0.285 0.000 0.922 271 Q CB 1.451 30.033 28.738 -0.260 0.000 1.215 271 Q HN 0.463 nan 8.270 nan 0.000 0.427 272 T N -1.641 112.785 114.554 -0.213 0.000 2.771 272 T HA 0.052 4.401 4.350 -0.001 0.000 0.290 272 T C 1.141 175.769 174.700 -0.120 0.000 1.005 272 T CA -0.457 61.563 62.100 -0.133 0.000 0.944 272 T CB 0.391 69.194 68.868 -0.110 0.000 1.147 272 T HN 0.764 nan 8.240 nan 0.000 0.534 273 N N -0.471 118.176 118.700 -0.088 0.000 2.515 273 N HA -0.031 4.709 4.740 -0.001 0.000 0.185 273 N C -0.026 175.452 175.510 -0.054 0.000 1.109 273 N CA 0.057 53.068 53.050 -0.066 0.000 0.903 273 N CB -0.324 38.130 38.487 -0.055 0.000 0.969 273 N HN 0.376 nan 8.380 nan 0.000 0.450 274 V N 1.714 121.594 119.914 -0.058 0.000 2.370 274 V HA 0.117 4.236 4.120 -0.001 0.000 0.279 274 V C 0.527 176.601 176.094 -0.033 0.000 1.029 274 V CA -0.812 61.471 62.300 -0.028 0.000 0.870 274 V CB 1.364 33.185 31.823 -0.003 0.000 0.984 274 V HN 0.252 nan 8.190 nan 0.000 0.451 275 Q N 3.530 123.325 119.800 -0.008 0.000 2.308 275 Q HA -0.092 4.247 4.340 -0.001 0.000 0.313 275 Q C 0.297 176.330 176.000 0.054 0.000 1.075 275 Q CA 0.807 56.612 55.803 0.004 0.000 0.995 275 Q CB 0.100 28.852 28.738 0.023 0.000 1.107 275 Q HN 0.830 nan 8.270 nan 0.000 0.380 276 D N 1.055 121.481 120.400 0.044 0.000 3.079 276 D HA -0.164 4.475 4.640 -0.001 0.000 0.214 276 D C -1.100 175.344 176.300 0.240 0.000 1.145 276 D CA 0.798 54.923 54.000 0.208 0.000 0.958 276 D CB -1.098 39.862 40.800 0.268 0.000 1.117 276 D HN 0.248 nan 8.370 nan 0.000 0.416 277 V N 1.030 120.955 119.914 0.018 0.000 2.417 277 V HA 0.481 4.600 4.120 -0.001 0.000 0.291 277 V C -0.024 175.979 176.094 -0.152 0.000 1.024 277 V CA -0.581 61.726 62.300 0.011 0.000 0.861 277 V CB 1.369 33.191 31.823 -0.002 0.000 0.985 277 V HN -0.038 nan 8.190 nan 0.000 0.436 278 Y N 2.132 122.425 120.300 -0.011 0.000 2.598 278 Y HA 0.866 5.416 4.550 -0.001 0.000 0.340 278 Y C 0.331 176.222 175.900 -0.016 0.000 1.038 278 Y CA -0.734 57.368 58.100 0.002 0.000 1.100 278 Y CB 2.206 40.677 38.460 0.019 0.000 1.281 278 Y HN 0.730 nan 8.280 nan 0.000 0.488 279 A N 0.717 123.621 122.820 0.139 0.000 2.572 279 A HA 0.987 5.306 4.320 -0.001 0.000 0.295 279 A C -1.632 175.982 177.584 0.051 0.000 1.072 279 A CA -0.245 51.831 52.037 0.066 0.000 0.691 279 A CB 1.476 20.484 19.000 0.013 0.000 1.291 279 A HN 1.212 nan 8.150 nan 0.000 0.404 280 A N -0.086 122.751 122.820 0.027 0.000 2.605 280 A HA 0.979 5.298 4.320 -0.001 0.000 0.294 280 A C 0.358 177.955 177.584 0.022 0.000 1.062 280 A CA 0.426 52.464 52.037 0.001 0.000 0.682 280 A CB 0.529 19.518 19.000 -0.018 0.000 1.278 280 A HN 2.958 nan 8.150 nan 0.000 0.410 281 G N 0.923 109.749 108.800 0.043 0.000 2.527 281 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.227 281 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.227 281 G C 0.122 175.157 174.900 0.224 0.000 1.291 281 G CA 0.653 45.798 45.100 0.076 0.000 0.904 281 G HN 0.895 nan 8.290 nan 0.000 0.577 282 D N -0.046 120.445 120.400 0.152 0.000 2.264 282 D HA -0.066 4.574 4.640 -0.001 0.000 0.208 282 D C 2.499 178.981 176.300 0.303 0.000 0.966 282 D CA 1.922 56.051 54.000 0.215 0.000 0.864 282 D CB -0.533 40.332 40.800 0.108 0.000 0.933 282 D HN 0.933 nan 8.370 nan 0.000 0.499 283 C N -0.537 118.863 119.300 0.166 0.000 2.562 283 C HA 0.660 5.119 4.460 -0.001 0.000 0.266 283 C C 1.179 176.181 174.990 0.020 0.000 1.382 283 C CA -0.619 58.455 59.018 0.093 0.000 1.742 283 C CB -1.064 26.713 27.740 0.063 0.000 1.812 283 C HN 0.112 nan 8.230 nan 0.000 0.559 284 A N 1.300 124.138 122.820 0.031 0.000 2.313 284 A HA 0.725 5.045 4.320 -0.001 0.000 0.323 284 A C 0.365 177.785 177.584 -0.273 0.000 1.133 284 A CA 0.376 52.364 52.037 -0.083 0.000 0.847 284 A CB 0.403 19.378 19.000 -0.041 0.000 1.308 284 A HN 0.670 nan 8.150 nan 0.000 0.475 285 T N -1.449 112.979 114.554 -0.210 0.000 2.882 285 T HA 0.563 4.912 4.350 -0.001 0.000 0.287 285 T C -0.513 174.078 174.700 -0.182 0.000 1.014 285 T CA -0.092 61.895 62.100 -0.189 0.000 1.049 285 T CB 0.292 69.201 68.868 0.067 0.000 1.001 285 T HN 0.597 nan 8.240 nan 0.000 0.525 286 H N 0.038 119.288 119.070 0.301 0.000 2.860 286 H HA 0.301 4.856 4.556 -0.001 0.000 0.312 286 H C -1.151 174.298 175.328 0.202 0.000 0.995 286 H CA -0.862 55.350 56.048 0.274 0.000 1.311 286 H CB 0.504 30.371 29.762 0.175 0.000 1.478 286 H HN 0.709 nan 8.280 nan 0.000 0.508 287 Y N 3.857 124.216 120.300 0.098 0.000 2.721 287 Y HA -0.069 4.481 4.550 -0.001 0.000 0.329 287 Y C -0.087 175.789 175.900 -0.040 0.000 1.211 287 Y CA 0.379 58.296 58.100 -0.304 0.000 1.512 287 Y CB 0.130 38.359 38.460 -0.384 0.000 1.249 287 Y HN 0.630 nan 8.280 nan 0.000 0.549 288 H N 6.679 125.251 119.070 -0.831 0.000 2.519 288 H HA 0.205 4.761 4.556 -0.001 0.000 0.316 288 H C 0.773 175.616 175.328 -0.808 0.000 1.065 288 H CA -0.196 55.512 56.048 -0.566 0.000 1.264 288 H CB 1.445 31.014 29.762 -0.322 0.000 1.413 288 H HN 0.769 nan 8.280 nan 0.000 0.465 289 V N 5.845 125.549 119.914 -0.349 0.000 2.324 289 V HA -0.286 3.834 4.120 -0.001 0.000 0.250 289 V C 2.177 178.241 176.094 -0.050 0.000 1.060 289 V CA 1.626 63.818 62.300 -0.181 0.000 1.042 289 V CB -0.348 31.396 31.823 -0.130 0.000 0.650 289 V HN 0.693 nan 8.190 nan 0.000 0.450 290 I N -0.517 120.157 120.570 0.173 0.000 2.429 290 I HA -0.050 4.119 4.170 -0.001 0.000 0.247 290 I C 2.303 178.348 176.117 -0.119 0.000 1.099 290 I CA 1.224 62.544 61.300 0.033 0.000 1.422 290 I CB -1.205 36.831 38.000 0.060 0.000 1.112 290 I HN 0.314 nan 8.210 nan 0.000 0.430 291 K N 1.096 121.310 120.400 -0.311 0.000 2.211 291 K HA -0.097 4.223 4.320 -0.001 0.000 0.203 291 K C 0.220 176.711 176.600 -0.183 0.000 1.050 291 K CA 0.626 56.719 56.287 -0.324 0.000 0.945 291 K CB -0.015 32.204 32.500 -0.469 0.000 0.732 291 K HN 0.302 nan 8.250 nan 0.000 0.451 292 E N 0.128 120.185 120.200 -0.239 0.000 2.791 292 E HA -0.217 4.133 4.350 -0.001 0.000 0.271 292 E C -0.221 176.388 176.600 0.014 0.000 1.044 292 E CA 0.855 57.176 56.400 -0.130 0.000 0.814 292 E CB -2.095 27.631 29.700 0.044 0.000 1.400 292 E HN 0.537 nan 8.360 nan 0.000 0.423 293 I N -3.751 116.756 120.570 -0.105 0.000 3.239 293 I HA 0.545 4.715 4.170 -0.001 0.000 0.314 293 I C -0.062 176.078 176.117 0.038 0.000 1.126 293 I CA -1.413 59.934 61.300 0.080 0.000 0.973 293 I CB 1.356 39.397 38.000 0.067 0.000 1.252 293 I HN -0.214 nan 8.210 nan 0.000 0.463 294 H N 1.842 121.006 119.070 0.157 0.000 2.742 294 H HA 0.391 4.947 4.556 -0.001 0.000 0.302 294 H C -0.777 174.632 175.328 0.136 0.000 1.069 294 H CA 0.314 56.467 56.048 0.174 0.000 1.446 294 H CB 0.406 30.266 29.762 0.164 0.000 1.462 294 H HN 0.486 nan 8.280 nan 0.000 0.499 295 D N 0.299 120.831 120.400 0.220 0.000 2.569 295 D HA 0.141 4.780 4.640 -0.001 0.000 0.266 295 D C -0.700 175.770 176.300 0.282 0.000 1.164 295 D CA -0.484 53.652 54.000 0.227 0.000 1.071 295 D CB 1.153 42.092 40.800 0.231 0.000 1.183 295 D HN 0.629 nan 8.370 nan 0.000 0.613 296 H N 0.814 119.985 119.070 0.169 0.000 3.092 296 H HA 0.356 4.912 4.556 -0.001 0.000 0.308 296 H C -1.022 174.462 175.328 0.260 0.000 1.047 296 H CA -0.323 55.837 56.048 0.186 0.000 1.466 296 H CB 0.118 29.904 29.762 0.040 0.000 1.597 296 H HN 0.218 nan 8.280 nan 0.000 0.512 297 I N 7.652 128.321 120.570 0.165 0.000 2.668 297 I HA 0.203 4.373 4.170 -0.001 0.000 0.276 297 I C -2.469 173.490 176.117 -0.263 0.000 1.139 297 I CA -1.786 59.472 61.300 -0.069 0.000 1.133 297 I CB 1.457 39.440 38.000 -0.029 0.000 1.327 297 I HN 0.321 nan 8.210 nan 0.000 0.520 298 P HA 0.351 nan 4.420 nan 0.000 0.276 298 P C -0.638 176.561 177.300 -0.169 0.000 1.253 298 P CA 0.022 62.984 63.100 -0.229 0.000 0.766 298 P CB 1.821 33.415 31.700 -0.176 0.000 0.845 299 I N 1.857 122.318 120.570 -0.182 0.000 2.908 299 I HA 0.385 4.554 4.170 -0.001 0.000 0.300 299 I C 1.244 177.294 176.117 -0.111 0.000 1.385 299 I CA -0.477 60.749 61.300 -0.124 0.000 1.004 299 I CB 1.805 39.734 38.000 -0.119 0.000 1.309 299 I HN 0.389 nan 8.210 nan 0.000 0.449 300 G N 1.834 110.588 108.800 -0.076 0.000 2.422 300 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 300 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 300 G C 1.161 176.023 174.900 -0.063 0.000 1.146 300 G CA 1.577 46.635 45.100 -0.069 0.000 0.769 300 G HN 0.768 nan 8.290 nan 0.000 0.547 301 T N -0.888 113.633 114.554 -0.055 0.000 2.674 301 T HA -0.166 4.184 4.350 -0.001 0.000 0.265 301 T C 2.313 176.994 174.700 -0.033 0.000 1.039 301 T CA 2.159 64.235 62.100 -0.039 0.000 1.150 301 T CB -1.093 67.754 68.868 -0.035 0.000 0.864 301 T HN 0.157 nan 8.240 nan 0.000 0.427 302 T N 2.239 116.758 114.554 -0.059 0.000 2.759 302 T HA 0.029 4.379 4.350 -0.001 0.000 0.269 302 T C 2.456 177.095 174.700 -0.101 0.000 1.042 302 T CA 1.365 63.428 62.100 -0.063 0.000 1.140 302 T CB -0.866 67.879 68.868 -0.204 0.000 0.864 302 T HN 0.617 nan 8.240 nan 0.000 0.455 303 A N 2.228 124.984 122.820 -0.105 0.000 1.902 303 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 303 A C 2.321 179.868 177.584 -0.062 0.000 1.181 303 A CA 1.412 53.403 52.037 -0.077 0.000 0.623 303 A CB -0.565 18.395 19.000 -0.067 0.000 0.818 303 A HN 0.408 nan 8.150 nan 0.000 0.443 304 N N -0.091 118.580 118.700 -0.049 0.000 2.106 304 N HA -0.120 4.619 4.740 -0.001 0.000 0.188 304 N C 1.706 177.205 175.510 -0.019 0.000 1.029 304 N CA 1.458 54.487 53.050 -0.035 0.000 0.848 304 N CB -0.279 38.192 38.487 -0.028 0.000 1.007 304 N HN 0.540 nan 8.380 nan 0.000 0.423 305 K N 1.135 121.538 120.400 0.005 0.000 2.032 305 K HA -0.117 4.203 4.320 -0.001 0.000 0.209 305 K C 2.145 178.757 176.600 0.020 0.000 1.048 305 K CA 1.156 57.480 56.287 0.062 0.000 0.927 305 K CB -0.123 32.481 32.500 0.174 0.000 0.712 305 K HN 0.286 nan 8.250 nan 0.000 0.441 306 Q N -0.262 119.471 119.800 -0.112 0.000 2.079 306 Q HA -0.109 4.231 4.340 -0.001 0.000 0.200 306 Q C 2.303 178.248 176.000 -0.090 0.000 0.974 306 Q CA 1.377 57.048 55.803 -0.220 0.000 0.840 306 Q CB -0.233 28.303 28.738 -0.336 0.000 0.898 306 Q HN 0.474 nan 8.270 nan 0.000 0.430 307 G N 1.387 110.147 108.800 -0.066 0.000 2.459 307 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.217 307 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.217 307 G C 1.376 176.248 174.900 -0.048 0.000 1.183 307 G CA 1.043 46.111 45.100 -0.053 0.000 0.776 307 G HN 0.251 nan 8.290 nan 0.000 0.552 308 R N 0.002 120.482 120.500 -0.033 0.000 2.083 308 R HA 0.005 4.344 4.340 -0.001 0.000 0.237 308 R C 2.616 178.910 176.300 -0.010 0.000 1.137 308 R CA 1.389 57.474 56.100 -0.024 0.000 0.951 308 R CB -0.411 29.886 30.300 -0.005 0.000 0.851 308 R HN 0.409 nan 8.270 nan 0.000 0.434 309 L N 0.098 121.335 121.223 0.024 0.000 2.093 309 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 309 L C 2.724 179.622 176.870 0.048 0.000 1.085 309 L CA 1.129 56.008 54.840 0.065 0.000 0.755 309 L CB -0.553 41.587 42.059 0.134 0.000 0.904 309 L HN 0.361 nan 8.230 nan 0.000 0.435 310 A N 0.470 123.298 122.820 0.012 0.000 1.877 310 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 310 A C 2.419 179.916 177.584 -0.145 0.000 1.186 310 A CA 1.710 53.738 52.037 -0.015 0.000 0.620 310 A CB -1.279 17.719 19.000 -0.004 0.000 0.822 310 A HN 0.422 nan 8.150 nan 0.000 0.443 311 G N -0.005 108.716 108.800 -0.131 0.000 2.514 311 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 311 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 311 G C 1.584 176.385 174.900 -0.164 0.000 1.198 311 G CA 1.162 46.153 45.100 -0.181 0.000 0.780 311 G HN 0.425 nan 8.290 nan 0.000 0.565 312 L N 0.448 121.617 121.223 -0.089 0.000 2.013 312 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 312 L C 2.786 179.632 176.870 -0.040 0.000 1.073 312 L CA 1.271 56.081 54.840 -0.051 0.000 0.753 312 L CB -0.415 41.643 42.059 -0.002 0.000 0.890 312 L HN 0.212 nan 8.230 nan 0.000 0.432 313 N N -0.344 118.347 118.700 -0.015 0.000 2.244 313 N HA -0.137 4.602 4.740 -0.001 0.000 0.183 313 N C 1.848 177.321 175.510 -0.061 0.000 1.016 313 N CA 1.273 54.340 53.050 0.028 0.000 0.866 313 N CB -0.112 38.493 38.487 0.197 0.000 0.980 313 N HN 0.394 nan 8.380 nan 0.000 0.430 314 M N 0.296 119.720 119.600 -0.293 0.000 2.374 314 M HA -0.037 4.443 4.480 -0.001 0.000 0.264 314 M C 1.413 177.718 176.300 0.007 0.000 1.067 314 M CA 0.965 56.063 55.300 -0.335 0.000 1.103 314 M CB -0.006 32.339 32.600 -0.426 0.000 1.402 314 M HN 0.024 nan 8.290 nan 0.000 0.444 315 L N -0.531 120.672 121.223 -0.033 0.000 2.591 315 L HA 0.019 4.358 4.340 -0.001 0.000 0.228 315 L C -0.063 176.828 176.870 0.034 0.000 1.133 315 L CA -0.165 54.690 54.840 0.024 0.000 0.880 315 L CB -0.173 41.858 42.059 -0.047 0.000 1.033 315 L HN 0.244 nan 8.230 nan 0.000 0.450 316 D N 0.231 120.646 120.400 0.025 0.000 2.981 316 D HA -0.180 4.460 4.640 -0.001 0.000 0.223 316 D C 0.132 176.426 176.300 -0.011 0.000 1.151 316 D CA 0.929 54.935 54.000 0.012 0.000 0.827 316 D CB -0.999 39.815 40.800 0.023 0.000 1.101 316 D HN 0.364 nan 8.370 nan 0.000 0.426 317 K N 0.870 121.263 120.400 -0.011 0.000 2.180 317 K HA 0.237 4.557 4.320 -0.001 0.000 0.250 317 K C 0.428 177.023 176.600 -0.009 0.000 1.135 317 K CA -0.743 55.539 56.287 -0.009 0.000 1.037 317 K CB 0.766 33.262 32.500 -0.006 0.000 1.624 317 K HN -0.081 nan 8.250 nan 0.000 0.382 318 R N 2.955 123.428 120.500 -0.044 0.000 2.404 318 R HA 0.058 4.397 4.340 -0.001 0.000 0.315 318 R C -0.642 175.671 176.300 0.021 0.000 1.032 318 R CA 0.531 56.566 56.100 -0.108 0.000 0.992 318 R CB 0.138 30.296 30.300 -0.238 0.000 0.959 318 R HN 0.439 nan 8.270 nan 0.000 0.428 319 R N 2.999 123.593 120.500 0.157 0.000 2.508 319 R HA 0.487 4.827 4.340 -0.001 0.000 0.283 319 R C -1.426 175.113 176.300 0.399 0.000 1.120 319 R CA -0.538 55.709 56.100 0.247 0.000 0.958 319 R CB 1.490 31.883 30.300 0.155 0.000 1.215 319 R HN 0.741 nan 8.270 nan 0.000 0.427 320 A N 4.042 127.074 122.820 0.354 0.000 2.401 320 A HA 0.281 4.601 4.320 -0.001 0.000 0.259 320 A C -0.621 177.075 177.584 0.186 0.000 1.103 320 A CA -0.294 51.844 52.037 0.169 0.000 0.789 320 A CB 0.158 19.153 19.000 -0.009 0.000 1.035 320 A HN 0.618 nan 8.150 nan 0.000 0.491 321 F N 2.630 122.594 119.950 0.024 0.000 2.506 321 F HA 0.271 4.797 4.527 -0.001 0.000 0.371 321 F C 1.075 176.903 175.800 0.048 0.000 1.078 321 F CA -0.337 57.698 58.000 0.058 0.000 1.195 321 F CB 0.835 39.882 39.000 0.078 0.000 1.099 321 F HN 0.566 nan 8.300 nan 0.000 0.548 322 K N 4.179 124.332 120.400 -0.412 0.000 2.305 322 K HA 0.304 4.624 4.320 -0.001 0.000 0.199 322 K C 0.830 177.184 176.600 -0.411 0.000 1.047 322 K CA 0.771 56.883 56.287 -0.291 0.000 0.976 322 K CB -0.636 31.861 32.500 -0.006 0.000 0.765 322 K HN 0.918 nan 8.250 nan 0.000 0.474 323 G N 0.127 108.239 108.800 -1.146 0.000 2.423 323 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.684 323 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.684 323 G C -0.862 173.765 174.900 -0.455 0.000 1.309 323 G CA -0.404 44.262 45.100 -0.723 0.000 0.950 323 G HN 0.027 nan 8.290 nan 0.000 0.587 324 T N -0.851 113.596 114.554 -0.179 0.000 2.934 324 T HA 0.646 4.996 4.350 -0.001 0.000 0.283 324 T C 1.438 175.880 174.700 -0.429 0.000 1.005 324 T CA -0.273 61.719 62.100 -0.179 0.000 1.041 324 T CB 0.897 69.703 68.868 -0.103 0.000 1.042 324 T HN 0.736 nan 8.240 nan 0.000 0.505 325 L N 2.431 123.459 121.223 -0.324 0.000 2.693 325 L HA 0.358 4.697 4.340 -0.001 0.000 0.235 325 L C 1.819 178.519 176.870 -0.284 0.000 1.127 325 L CA 0.086 54.725 54.840 -0.335 0.000 0.914 325 L CB 0.116 42.116 42.059 -0.098 0.000 1.193 325 L HN 1.016 nan 8.230 nan 0.000 0.502 326 G N 0.766 109.416 108.800 -0.251 0.000 2.160 326 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.251 326 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.251 326 G C 0.286 175.147 174.900 -0.065 0.000 1.008 326 G CA 0.340 45.383 45.100 -0.095 0.000 0.724 326 G HN 0.253 nan 8.290 nan 0.000 0.514 327 T N 0.466 114.979 114.554 -0.070 0.000 2.928 327 T HA 0.512 4.861 4.350 -0.001 0.000 0.305 327 T C 0.740 175.420 174.700 -0.033 0.000 1.035 327 T CA 0.822 62.898 62.100 -0.041 0.000 1.145 327 T CB 1.653 70.500 68.868 -0.034 0.000 0.963 327 T HN 1.454 nan 8.240 nan 0.000 0.545 328 G N 1.809 110.602 108.800 -0.012 0.000 2.753 328 G HA2 0.637 4.597 3.960 -0.001 0.000 0.297 328 G HA3 0.637 4.597 3.960 -0.001 0.000 0.297 328 G C -1.666 173.269 174.900 0.059 0.000 1.430 328 G CA -0.587 44.519 45.100 0.011 0.000 1.040 328 G HN 0.811 nan 8.290 nan 0.000 0.530 329 I N 1.533 122.145 120.570 0.070 0.000 2.582 329 I HA 0.706 4.875 4.170 -0.001 0.000 0.292 329 I C -1.282 174.901 176.117 0.110 0.000 1.066 329 I CA -1.343 60.016 61.300 0.098 0.000 1.053 329 I CB 1.922 39.966 38.000 0.072 0.000 1.241 329 I HN 0.381 nan 8.210 nan 0.000 0.421 330 I N 6.875 127.526 120.570 0.136 0.000 2.533 330 I HA 0.353 4.522 4.170 -0.001 0.000 0.290 330 I C -0.647 175.566 176.117 0.160 0.000 1.056 330 I CA -0.780 60.608 61.300 0.146 0.000 1.057 330 I CB 2.066 40.151 38.000 0.142 0.000 1.240 330 I HN 0.450 nan 8.210 nan 0.000 0.423 331 K N 5.867 126.375 120.400 0.181 0.000 2.312 331 K HA 0.312 4.632 4.320 -0.001 0.000 0.287 331 K C -1.540 175.210 176.600 0.250 0.000 1.062 331 K CA -0.185 56.211 56.287 0.181 0.000 0.934 331 K CB 0.676 33.275 32.500 0.164 0.000 1.027 331 K HN 0.463 nan 8.250 nan 0.000 0.478 332 F N 8.243 128.211 119.950 0.031 0.000 2.532 332 F HA 0.201 4.727 4.527 -0.001 0.000 0.365 332 F C 0.113 175.894 175.800 -0.032 0.000 1.112 332 F CA -0.536 57.465 58.000 0.003 0.000 1.082 332 F CB 0.277 39.280 39.000 0.005 0.000 1.319 332 F HN 0.732 nan 8.300 nan 0.000 0.457 333 M N 2.020 121.347 119.600 -0.456 0.000 7.319 333 M HA -0.434 4.046 4.480 -0.001 0.000 0.298 333 M C 0.802 176.973 176.300 -0.216 0.000 0.480 333 M CA 2.224 57.215 55.300 -0.515 0.000 1.311 333 M CB -1.696 30.338 32.600 -0.944 0.000 0.421 333 M HN 0.605 nan 8.290 nan 0.000 0.605 334 N N 0.539 119.162 118.700 -0.128 0.000 2.412 334 N HA 0.363 5.103 4.740 -0.001 0.000 0.184 334 N C 0.116 175.639 175.510 0.021 0.000 1.101 334 N CA -0.083 52.963 53.050 -0.006 0.000 0.881 334 N CB 0.241 38.767 38.487 0.065 0.000 0.969 334 N HN 0.232 nan 8.380 nan 0.000 0.459 335 L N 0.405 121.650 121.223 0.037 0.000 2.344 335 L HA 0.367 4.706 4.340 -0.001 0.000 0.272 335 L C -0.095 176.835 176.870 0.101 0.000 1.035 335 L CA -0.460 54.433 54.840 0.088 0.000 0.807 335 L CB 1.793 43.940 42.059 0.148 0.000 1.237 335 L HN -0.069 nan 8.230 nan 0.000 0.442 336 T N 3.518 118.121 114.554 0.082 0.000 2.779 336 T HA 0.564 4.914 4.350 -0.001 0.000 0.280 336 T C -0.342 174.406 174.700 0.081 0.000 0.987 336 T CA -0.413 61.738 62.100 0.085 0.000 0.966 336 T CB 0.908 69.813 68.868 0.061 0.000 0.933 336 T HN 0.258 nan 8.240 nan 0.000 0.442 337 L N 2.920 124.199 121.223 0.094 0.000 2.298 337 L HA 0.824 5.164 4.340 -0.001 0.000 0.284 337 L C 0.020 177.017 176.870 0.213 0.000 1.013 337 L CA -0.938 53.943 54.840 0.068 0.000 0.824 337 L CB 1.229 43.253 42.059 -0.059 0.000 1.221 337 L HN 0.675 nan 8.230 nan 0.000 0.418 338 A N 3.778 126.756 122.820 0.264 0.000 2.435 338 A HA 0.991 5.310 4.320 -0.001 0.000 0.304 338 A C -0.859 176.892 177.584 0.278 0.000 1.064 338 A CA -0.720 51.463 52.037 0.244 0.000 0.727 338 A CB 2.007 21.088 19.000 0.134 0.000 1.284 338 A HN 0.828 nan 8.150 nan 0.000 0.415 339 R N -0.337 120.235 120.500 0.120 0.000 2.739 339 R HA 0.902 5.242 4.340 -0.001 0.000 0.271 339 R C -0.826 175.462 176.300 -0.020 0.000 1.010 339 R CA -0.168 55.930 56.100 -0.004 0.000 0.897 339 R CB 1.422 31.553 30.300 -0.283 0.000 1.236 339 R HN 0.787 nan 8.270 nan 0.000 0.466 340 T N -0.145 114.397 114.554 -0.020 0.000 2.840 340 T HA 0.621 4.971 4.350 -0.001 0.000 0.317 340 T C 0.046 174.747 174.700 0.002 0.000 1.401 340 T CA 0.484 62.577 62.100 -0.011 0.000 1.028 340 T CB 0.973 69.843 68.868 0.003 0.000 1.317 340 T HN 1.571 nan 8.240 nan 0.000 0.495 341 G N 1.931 110.749 108.800 0.030 0.000 2.552 341 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.265 341 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.265 341 G C -0.700 174.225 174.900 0.043 0.000 1.234 341 G CA 0.012 45.160 45.100 0.080 0.000 0.944 341 G HN 0.992 nan 8.290 nan 0.000 0.568 342 L N 1.856 123.060 121.223 -0.032 0.000 2.350 342 L HA 0.435 4.775 4.340 -0.001 0.000 0.275 342 L C 0.819 177.606 176.870 -0.138 0.000 1.099 342 L CA -0.696 54.072 54.840 -0.119 0.000 0.808 342 L CB 1.136 43.082 42.059 -0.188 0.000 1.149 342 L HN 0.894 nan 8.230 nan 0.000 0.442 343 N N 0.869 119.478 118.700 -0.152 0.000 2.476 343 N HA 0.122 4.862 4.740 -0.001 0.000 0.287 343 N C 0.406 175.768 175.510 -0.247 0.000 1.262 343 N CA -0.622 52.333 53.050 -0.158 0.000 0.980 343 N CB 0.469 38.886 38.487 -0.116 0.000 1.163 343 N HN 0.501 nan 8.380 nan 0.000 0.592 344 E N -0.591 119.480 120.200 -0.216 0.000 2.106 344 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 344 E C 1.348 177.829 176.600 -0.198 0.000 0.984 344 E CA 0.887 57.114 56.400 -0.289 0.000 0.806 344 E CB -0.064 29.601 29.700 -0.060 0.000 0.750 344 E HN 0.639 nan 8.360 nan 0.000 0.458 345 K N 1.349 121.683 120.400 -0.110 0.000 2.057 345 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 345 K C 1.852 178.380 176.600 -0.119 0.000 1.049 345 K CA 1.484 57.722 56.287 -0.082 0.000 0.931 345 K CB 0.071 32.545 32.500 -0.044 0.000 0.714 345 K HN 0.069 nan 8.250 nan 0.000 0.440 346 E N 0.123 120.236 120.200 -0.145 0.000 2.031 346 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 346 E C 2.038 178.521 176.600 -0.195 0.000 0.994 346 E CA 1.241 57.546 56.400 -0.159 0.000 0.800 346 E CB -0.210 29.389 29.700 -0.169 0.000 0.752 346 E HN 0.436 nan 8.360 nan 0.000 0.447 347 A N 1.642 124.297 122.820 -0.276 0.000 1.892 347 A HA -0.295 4.025 4.320 -0.001 0.000 0.218 347 A C 1.986 179.472 177.584 -0.163 0.000 1.188 347 A CA 1.884 53.742 52.037 -0.298 0.000 0.631 347 A CB -0.436 18.152 19.000 -0.687 0.000 0.822 347 A HN 0.071 nan 8.150 nan 0.000 0.447 348 K N -1.187 119.129 120.400 -0.140 0.000 2.026 348 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 348 K C 2.128 178.548 176.600 -0.301 0.000 1.048 348 K CA 1.151 57.367 56.287 -0.117 0.000 0.929 348 K CB -0.527 31.942 32.500 -0.053 0.000 0.713 348 K HN 0.481 nan 8.250 nan 0.000 0.439 349 G N 0.884 109.560 108.800 -0.206 0.000 2.470 349 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.220 349 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.220 349 G C 1.326 176.154 174.900 -0.120 0.000 1.121 349 G CA 0.508 45.505 45.100 -0.173 0.000 0.766 349 G HN 0.127 nan 8.290 nan 0.000 0.553 350 L N -0.952 120.203 121.223 -0.114 0.000 2.529 350 L HA 0.205 4.544 4.340 -0.001 0.000 0.223 350 L C 0.838 177.763 176.870 0.092 0.000 1.113 350 L CA 0.009 54.841 54.840 -0.013 0.000 0.861 350 L CB -0.123 41.900 42.059 -0.061 0.000 1.012 350 L HN 0.357 nan 8.230 nan 0.000 0.461 351 H N -0.840 118.232 119.070 0.003 0.000 2.862 351 H HA -0.140 4.416 4.556 -0.001 0.000 0.290 351 H C 0.256 175.599 175.328 0.026 0.000 1.211 351 H CA 0.429 56.488 56.048 0.019 0.000 1.140 351 H CB -1.906 27.859 29.762 0.005 0.000 1.341 351 H HN 0.280 nan 8.280 nan 0.000 0.392 352 I N 3.517 124.139 120.570 0.087 0.000 2.379 352 I HA 0.107 4.277 4.170 -0.001 0.000 0.290 352 I C -1.544 174.654 176.117 0.135 0.000 1.063 352 I CA -1.511 59.837 61.300 0.081 0.000 1.351 352 I CB 1.023 39.041 38.000 0.031 0.000 1.410 352 I HN -0.123 nan 8.210 nan 0.000 0.505 353 P HA 0.104 nan 4.420 nan 0.000 0.276 353 P C -1.452 175.871 177.300 0.038 0.000 1.243 353 P CA 0.219 63.337 63.100 0.030 0.000 0.768 353 P CB 0.302 31.999 31.700 -0.006 0.000 0.856 354 Y N 0.323 120.545 120.300 -0.130 0.000 2.615 354 Y HA 0.751 5.300 4.550 -0.001 0.000 0.341 354 Y C -0.909 174.814 175.900 -0.295 0.000 1.089 354 Y CA -1.347 56.622 58.100 -0.219 0.000 1.049 354 Y CB 1.720 40.076 38.460 -0.174 0.000 1.296 354 Y HN 0.167 nan 8.280 nan 0.000 0.470 355 K N 0.548 120.673 120.400 -0.458 0.000 2.433 355 K HA 0.726 5.045 4.320 -0.001 0.000 0.252 355 K C -1.193 175.238 176.600 -0.282 0.000 1.015 355 K CA -0.931 55.056 56.287 -0.500 0.000 0.860 355 K CB 2.471 34.589 32.500 -0.637 0.000 1.359 355 K HN 0.929 nan 8.250 nan 0.000 0.452 356 T N -2.225 112.312 114.554 -0.029 0.000 2.907 356 T HA 0.687 5.036 4.350 -0.001 0.000 0.292 356 T C -0.668 174.170 174.700 0.229 0.000 1.043 356 T CA -0.831 61.360 62.100 0.151 0.000 1.003 356 T CB 1.293 70.254 68.868 0.156 0.000 1.084 356 T HN 0.323 nan 8.240 nan 0.000 0.483 357 V N -0.627 119.432 119.914 0.242 0.000 2.638 357 V HA 0.792 4.911 4.120 -0.001 0.000 0.306 357 V C -0.623 175.548 176.094 0.129 0.000 1.052 357 V CA -1.027 61.374 62.300 0.169 0.000 0.885 357 V CB 1.495 33.397 31.823 0.132 0.000 0.999 357 V HN 1.195 nan 8.190 nan 0.000 0.424 358 K N 3.025 123.492 120.400 0.111 0.000 2.345 358 K HA 0.824 5.144 4.320 -0.001 0.000 0.255 358 K C -1.810 174.853 176.600 0.105 0.000 0.934 358 K CA -0.641 55.717 56.287 0.118 0.000 0.801 358 K CB 2.356 34.936 32.500 0.133 0.000 1.137 358 K HN 0.701 nan 8.250 nan 0.000 0.424 359 V N 3.457 123.434 119.914 0.105 0.000 2.487 359 V HA 0.235 4.355 4.120 -0.001 0.000 0.298 359 V C -1.130 175.025 176.094 0.102 0.000 1.028 359 V CA -0.938 61.410 62.300 0.080 0.000 0.860 359 V CB 1.855 33.701 31.823 0.039 0.000 0.991 359 V HN 0.783 nan 8.190 nan 0.000 0.427 360 D N 2.927 123.391 120.400 0.108 0.000 2.359 360 D HA 0.633 5.272 4.640 -0.001 0.000 0.230 360 D C -0.013 176.269 176.300 -0.029 0.000 1.118 360 D CA 0.432 54.485 54.000 0.089 0.000 0.844 360 D CB 1.803 42.727 40.800 0.206 0.000 1.059 360 D HN 0.528 nan 8.370 nan 0.000 0.493 361 S N 0.800 116.415 115.700 -0.141 0.000 2.903 361 S HA 0.758 5.228 4.470 -0.001 0.000 0.314 361 S C -0.884 173.614 174.600 -0.170 0.000 1.177 361 S CA -0.583 57.550 58.200 -0.111 0.000 0.859 361 S CB 1.077 64.235 63.200 -0.070 0.000 1.265 361 S HN 0.410 nan 8.310 nan 0.000 0.584 362 T N 0.540 115.026 114.554 -0.113 0.000 2.932 362 T HA 0.410 4.760 4.350 -0.001 0.000 0.289 362 T C 0.873 175.519 174.700 -0.090 0.000 1.039 362 T CA -0.631 61.400 62.100 -0.114 0.000 1.024 362 T CB 1.101 69.923 68.868 -0.076 0.000 1.090 362 T HN 0.651 nan 8.240 nan 0.000 0.496 363 N N 1.240 119.889 118.700 -0.085 0.000 2.396 363 N HA -0.005 4.734 4.740 -0.001 0.000 0.180 363 N C 0.700 176.191 175.510 -0.032 0.000 1.028 363 N CA 0.750 53.768 53.050 -0.053 0.000 0.893 363 N CB -0.502 37.956 38.487 -0.049 0.000 0.967 363 N HN 0.941 nan 8.380 nan 0.000 0.440 364 M N -3.376 116.196 119.600 -0.047 0.000 2.843 364 M HA 0.679 5.158 4.480 -0.001 0.000 0.273 364 M C -1.208 175.044 176.300 -0.079 0.000 1.286 364 M CA -1.185 54.082 55.300 -0.056 0.000 0.807 364 M CB 1.604 34.131 32.600 -0.122 0.000 1.684 364 M HN -0.161 nan 8.290 nan 0.000 0.458 365 A N 0.996 123.746 122.820 -0.117 0.000 2.592 365 A HA 0.312 4.631 4.320 -0.001 0.000 0.250 365 A C 1.261 178.686 177.584 -0.265 0.000 1.017 365 A CA 0.808 52.696 52.037 -0.249 0.000 0.794 365 A CB -1.003 17.659 19.000 -0.564 0.000 0.917 365 A HN 1.142 nan 8.150 nan 0.000 0.515 366 G N 1.876 110.595 108.800 -0.133 0.000 2.485 366 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.221 366 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.221 366 G C 1.082 175.987 174.900 0.008 0.000 1.115 366 G CA 1.631 46.710 45.100 -0.035 0.000 0.751 366 G HN 1.185 nan 8.290 nan 0.000 0.567 367 Y N -1.578 118.779 120.300 0.095 0.000 2.544 367 Y HA 0.414 4.963 4.550 -0.001 0.000 0.286 367 Y C 0.828 176.785 175.900 0.096 0.000 1.141 367 Y CA -1.750 56.399 58.100 0.081 0.000 1.299 367 Y CB -0.629 37.879 38.460 0.079 0.000 1.030 367 Y HN 0.104 nan 8.280 nan 0.000 0.543 368 Y N 5.145 125.265 120.300 -0.300 0.000 2.319 368 Y HA 0.379 4.929 4.550 -0.001 0.000 0.328 368 Y C -2.143 173.710 175.900 -0.077 0.000 1.133 368 Y CA -3.560 54.442 58.100 -0.164 0.000 1.265 368 Y CB 0.580 38.856 38.460 -0.307 0.000 1.218 368 Y HN -0.019 nan 8.280 nan 0.000 0.508 369 P HA -0.068 nan 4.420 nan 0.000 0.268 369 P C -0.702 176.519 177.300 -0.132 0.000 1.205 369 P CA 0.401 63.344 63.100 -0.260 0.000 0.771 369 P CB 0.502 31.999 31.700 -0.338 0.000 0.858 370 N N -1.204 117.459 118.700 -0.061 0.000 2.741 370 N HA -0.185 4.554 4.740 -0.001 0.000 0.250 370 N C -0.035 175.481 175.510 0.009 0.000 1.115 370 N CA 0.646 53.684 53.050 -0.021 0.000 0.724 370 N CB -1.150 37.325 38.487 -0.020 0.000 1.090 370 N HN 0.660 nan 8.380 nan 0.000 0.558 371 A N 0.768 123.598 122.820 0.017 0.000 2.488 371 A HA 0.266 4.586 4.320 -0.001 0.000 0.249 371 A C 0.600 178.168 177.584 -0.027 0.000 1.083 371 A CA 0.491 52.528 52.037 0.001 0.000 0.768 371 A CB 0.571 19.567 19.000 -0.007 0.000 1.017 371 A HN 0.123 nan 8.150 nan 0.000 0.496 372 K N 2.588 122.960 120.400 -0.045 0.000 2.267 372 K HA 0.490 4.809 4.320 -0.001 0.000 0.246 372 K C -2.962 173.563 176.600 -0.124 0.000 0.954 372 K CA -2.067 54.181 56.287 -0.064 0.000 0.824 372 K CB 1.417 33.888 32.500 -0.048 0.000 1.167 372 K HN 0.324 nan 8.250 nan 0.000 0.431 373 P HA 0.082 nan 4.420 nan 0.000 0.266 373 P C -0.876 176.127 177.300 -0.496 0.000 1.195 373 P CA -0.249 62.630 63.100 -0.368 0.000 0.768 373 P CB 0.404 31.867 31.700 -0.395 0.000 0.838 374 L N 4.367 125.225 121.223 -0.608 0.000 2.439 374 L HA 0.447 4.786 4.340 -0.001 0.000 0.270 374 L C -1.608 174.925 176.870 -0.560 0.000 0.972 374 L CA -0.534 54.020 54.840 -0.477 0.000 0.836 374 L CB 0.931 42.863 42.059 -0.212 0.000 1.255 374 L HN 0.248 nan 8.230 nan 0.000 0.404 375 Y N 5.664 125.865 120.300 -0.166 0.000 2.331 375 Y HA 0.669 5.218 4.550 -0.001 0.000 0.338 375 Y C -0.422 175.446 175.900 -0.054 0.000 0.976 375 Y CA -0.578 57.422 58.100 -0.166 0.000 1.137 375 Y CB 1.640 39.817 38.460 -0.473 0.000 1.172 375 Y HN 0.511 nan 8.280 nan 0.000 0.478 376 L N 4.457 125.758 121.223 0.130 0.000 2.436 376 L HA 0.612 4.952 4.340 -0.001 0.000 0.268 376 L C -1.306 175.640 176.870 0.126 0.000 0.974 376 L CA -0.674 54.230 54.840 0.106 0.000 0.826 376 L CB 1.791 43.884 42.059 0.057 0.000 1.291 376 L HN 0.629 nan 8.230 nan 0.000 0.406 377 K N 5.237 125.715 120.400 0.130 0.000 2.427 377 K HA 0.691 5.011 4.320 -0.001 0.000 0.252 377 K C -1.955 174.712 176.600 0.112 0.000 0.931 377 K CA -0.606 55.759 56.287 0.129 0.000 0.793 377 K CB 1.620 34.208 32.500 0.146 0.000 1.211 377 K HN 0.623 nan 8.250 nan 0.000 0.426 378 L N 4.297 125.592 121.223 0.120 0.000 2.362 378 L HA 0.540 4.880 4.340 -0.001 0.000 0.271 378 L C -1.063 175.915 176.870 0.180 0.000 1.002 378 L CA -1.309 53.608 54.840 0.128 0.000 0.818 378 L CB 1.632 43.757 42.059 0.110 0.000 1.298 378 L HN 0.472 nan 8.230 nan 0.000 0.420 379 L N 2.838 124.147 121.223 0.142 0.000 2.334 379 L HA 0.601 4.940 4.340 -0.001 0.000 0.276 379 L C -0.864 176.126 176.870 0.201 0.000 1.014 379 L CA -0.288 54.624 54.840 0.121 0.000 0.815 379 L CB 1.536 43.565 42.059 -0.049 0.000 1.268 379 L HN 0.452 nan 8.230 nan 0.000 0.428 380 Y N -0.419 119.923 120.300 0.070 0.000 2.581 380 Y HA 0.651 5.200 4.550 -0.001 0.000 0.337 380 Y C -0.665 175.284 175.900 0.082 0.000 1.108 380 Y CA -1.500 56.624 58.100 0.040 0.000 1.033 380 Y CB 1.121 39.574 38.460 -0.012 0.000 1.318 380 Y HN 0.356 nan 8.280 nan 0.000 0.459 381 R N 1.656 122.230 120.500 0.123 0.000 2.489 381 R HA 0.163 4.503 4.340 -0.001 0.000 0.287 381 R C 0.653 176.982 176.300 0.048 0.000 1.053 381 R CA 0.536 56.673 56.100 0.061 0.000 1.036 381 R CB 0.920 31.269 30.300 0.082 0.000 0.966 381 R HN 0.991 nan 8.270 nan 0.000 0.432 382 S N 2.338 118.012 115.700 -0.042 0.000 2.370 382 S HA -0.188 4.282 4.470 -0.001 0.000 0.226 382 S C 1.217 175.852 174.600 0.059 0.000 1.033 382 S CA 1.874 60.058 58.200 -0.027 0.000 1.011 382 S CB -0.129 63.026 63.200 -0.074 0.000 0.852 382 S HN 0.738 nan 8.310 nan 0.000 0.457 383 D N 1.640 122.071 120.400 0.051 0.000 2.113 383 D HA -0.085 4.554 4.640 -0.001 0.000 0.206 383 D C 2.047 178.395 176.300 0.080 0.000 0.979 383 D CA 1.856 55.890 54.000 0.057 0.000 0.862 383 D CB -1.399 39.424 40.800 0.038 0.000 1.013 383 D HN 0.495 nan 8.370 nan 0.000 0.455 384 T N -3.457 111.146 114.554 0.081 0.000 3.081 384 T HA 0.117 4.467 4.350 -0.001 0.000 0.255 384 T C 0.667 175.434 174.700 0.112 0.000 1.113 384 T CA 0.111 62.260 62.100 0.082 0.000 1.082 384 T CB -0.122 68.783 68.868 0.062 0.000 0.939 384 T HN 0.036 nan 8.240 nan 0.000 0.506 385 K N 0.218 120.717 120.400 0.165 0.000 3.407 385 K HA -0.201 4.119 4.320 -0.001 0.000 0.312 385 K C 0.231 176.917 176.600 0.143 0.000 1.302 385 K CA 0.808 57.223 56.287 0.213 0.000 0.931 385 K CB -2.200 30.384 32.500 0.139 0.000 1.257 385 K HN 0.805 nan 8.250 nan 0.000 0.454 386 Q N 1.195 121.065 119.800 0.117 0.000 2.286 386 Q HA 0.092 4.432 4.340 -0.001 0.000 0.290 386 Q C -0.178 175.886 176.000 0.106 0.000 1.049 386 Q CA -0.088 55.764 55.803 0.081 0.000 0.923 386 Q CB 0.392 29.165 28.738 0.058 0.000 1.183 386 Q HN 0.228 nan 8.270 nan 0.000 0.383 387 L N 4.935 126.201 121.223 0.072 0.000 2.490 387 L HA -0.017 4.323 4.340 -0.001 0.000 0.274 387 L C 0.125 177.034 176.870 0.066 0.000 1.201 387 L CA 0.951 55.839 54.840 0.080 0.000 0.869 387 L CB 0.547 42.632 42.059 0.043 0.000 1.123 387 L HN 0.877 nan 8.230 nan 0.000 0.484 388 L N 3.695 124.958 121.223 0.067 0.000 2.685 388 L HA 0.517 4.857 4.340 -0.001 0.000 0.235 388 L C 0.758 177.632 176.870 0.006 0.000 1.070 388 L CA 0.314 55.166 54.840 0.020 0.000 0.888 388 L CB 0.349 42.400 42.059 -0.014 0.000 1.203 388 L HN 0.794 nan 8.230 nan 0.000 0.499 389 G N -0.907 107.904 108.800 0.019 0.000 0.000 389 G HA2 0.506 4.465 3.960 -0.001 0.000 0.000 389 G HA3 0.506 4.465 3.960 -0.001 0.000 0.000 389 G C -1.681 173.236 174.900 0.029 0.000 0.000 389 G CA 0.026 45.131 45.100 0.008 0.000 0.000 389 G HN 0.022 nan 8.290 nan 0.000 0.000 390 G N -1.050 107.768 108.800 0.029 0.000 2.696 390 G HA2 0.672 4.632 3.960 -0.001 0.000 0.295 390 G HA3 0.672 4.632 3.960 -0.001 0.000 0.295 390 G C -1.403 173.536 174.900 0.065 0.000 1.398 390 G CA -0.501 44.631 45.100 0.054 0.000 0.920 390 G HN 0.583 nan 8.290 nan 0.000 0.492 391 Q N -0.229 119.638 119.800 0.111 0.000 2.285 391 Q HA 0.573 4.912 4.340 -0.001 0.000 0.269 391 Q C -1.120 174.994 176.000 0.191 0.000 1.030 391 Q CA -0.720 55.197 55.803 0.191 0.000 0.788 391 Q CB 3.231 32.124 28.738 0.258 0.000 1.266 391 Q HN 0.436 nan 8.270 nan 0.000 0.438 392 V N 3.587 123.618 119.914 0.194 0.000 2.656 392 V HA 0.647 4.766 4.120 -0.001 0.000 0.307 392 V C -0.543 175.625 176.094 0.124 0.000 1.051 392 V CA -0.618 61.763 62.300 0.134 0.000 0.893 392 V CB 1.858 33.735 31.823 0.089 0.000 0.999 392 V HN 0.679 nan 8.190 nan 0.000 0.426 393 I N 2.800 123.421 120.570 0.086 0.000 2.569 393 I HA 0.884 5.054 4.170 -0.001 0.000 0.290 393 I C 0.277 176.424 176.117 0.051 0.000 1.088 393 I CA -0.186 61.145 61.300 0.052 0.000 1.047 393 I CB 2.374 40.381 38.000 0.012 0.000 1.237 393 I HN 0.899 nan 8.210 nan 0.000 0.421 394 G N 3.628 112.451 108.800 0.037 0.000 2.328 394 G HA2 0.186 4.146 3.960 -0.001 0.000 0.295 394 G HA3 0.186 4.146 3.960 -0.001 0.000 0.295 394 G C -0.406 174.504 174.900 0.016 0.000 1.413 394 G CA -0.503 44.598 45.100 0.002 0.000 0.817 394 G HN 0.575 nan 8.290 nan 0.000 0.546 395 E N -0.490 119.710 120.200 0.001 0.000 2.158 395 E HA 0.074 4.424 4.350 -0.001 0.000 0.191 395 E C 0.093 176.695 176.600 0.003 0.000 0.982 395 E CA 0.799 57.205 56.400 0.010 0.000 0.823 395 E CB 0.276 29.980 29.700 0.006 0.000 0.766 395 E HN 0.367 nan 8.360 nan 0.000 0.468 396 E N -1.067 119.127 120.200 -0.010 0.000 2.356 396 E HA 0.294 4.643 4.350 -0.001 0.000 0.275 396 E C -0.151 176.445 176.600 -0.007 0.000 0.904 396 E CA -0.104 56.292 56.400 -0.006 0.000 0.757 396 E CB 1.959 31.653 29.700 -0.011 0.000 1.232 396 E HN 0.185 nan 8.360 nan 0.000 0.442 397 G N 0.910 109.714 108.800 0.007 0.000 2.143 397 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.248 397 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.248 397 G C 0.836 175.744 174.900 0.013 0.000 0.991 397 G CA 0.520 45.628 45.100 0.013 0.000 0.689 397 G HN 0.338 nan 8.290 nan 0.000 0.522 398 V N 1.499 121.423 119.914 0.017 0.000 2.407 398 V HA -0.091 4.028 4.120 -0.001 0.000 0.245 398 V C 2.820 178.935 176.094 0.035 0.000 1.041 398 V CA 2.574 64.891 62.300 0.029 0.000 1.040 398 V CB -0.331 31.516 31.823 0.040 0.000 0.671 398 V HN 0.676 nan 8.190 nan 0.000 0.455 399 D N 1.020 121.439 120.400 0.031 0.000 2.144 399 D HA -0.281 4.358 4.640 -0.001 0.000 0.199 399 D C 1.969 178.280 176.300 0.019 0.000 0.984 399 D CA 1.676 55.692 54.000 0.026 0.000 0.834 399 D CB -0.423 40.389 40.800 0.019 0.000 0.955 399 D HN 0.460 nan 8.370 nan 0.000 0.465 400 K N 0.352 120.762 120.400 0.017 0.000 2.032 400 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 400 K C 2.241 178.851 176.600 0.017 0.000 1.048 400 K CA 1.124 57.419 56.287 0.013 0.000 0.927 400 K CB 0.105 32.615 32.500 0.017 0.000 0.712 400 K HN -0.130 nan 8.250 nan 0.000 0.441 401 R N 0.480 120.994 120.500 0.024 0.000 2.075 401 R HA -0.023 4.317 4.340 -0.001 0.000 0.232 401 R C 2.143 178.462 176.300 0.032 0.000 1.126 401 R CA 0.965 57.082 56.100 0.028 0.000 0.963 401 R CB -0.627 29.691 30.300 0.030 0.000 0.858 401 R HN 0.284 nan 8.270 nan 0.000 0.435 402 I N 0.758 121.349 120.570 0.035 0.000 2.439 402 I HA -0.181 3.989 4.170 -0.001 0.000 0.251 402 I C 0.910 177.040 176.117 0.022 0.000 1.139 402 I CA 1.440 62.762 61.300 0.037 0.000 1.438 402 I CB -0.138 37.891 38.000 0.049 0.000 1.085 402 I HN 0.064 nan 8.210 nan 0.000 0.427 403 D N -0.451 119.957 120.400 0.013 0.000 2.144 403 D HA -0.114 4.526 4.640 -0.001 0.000 0.200 403 D C 2.428 178.728 176.300 0.001 0.000 0.978 403 D CA 1.158 55.157 54.000 -0.002 0.000 0.833 403 D CB -0.233 40.560 40.800 -0.011 0.000 0.961 403 D HN 0.177 nan 8.370 nan 0.000 0.470 404 V N 0.963 120.883 119.914 0.009 0.000 2.295 404 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 404 V C 2.451 178.560 176.094 0.025 0.000 1.049 404 V CA 1.134 63.443 62.300 0.015 0.000 1.024 404 V CB -0.356 31.479 31.823 0.020 0.000 0.648 404 V HN 0.189 nan 8.190 nan 0.000 0.447 405 I N 0.451 121.038 120.570 0.028 0.000 2.226 405 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 405 I C 2.674 178.814 176.117 0.039 0.000 1.100 405 I CA 1.514 62.835 61.300 0.035 0.000 1.374 405 I CB -0.617 37.406 38.000 0.038 0.000 1.057 405 I HN 0.284 nan 8.210 nan 0.000 0.413 406 A N 0.663 123.501 122.820 0.030 0.000 1.908 406 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 406 A C 2.362 179.982 177.584 0.061 0.000 1.181 406 A CA 1.626 53.683 52.037 0.033 0.000 0.627 406 A CB -0.493 18.509 19.000 0.004 0.000 0.818 406 A HN 0.293 nan 8.150 nan 0.000 0.445 407 M N -0.511 119.111 119.600 0.037 0.000 2.159 407 M HA -0.143 4.337 4.480 -0.001 0.000 0.263 407 M C 2.498 178.863 176.300 0.108 0.000 1.063 407 M CA 1.636 56.969 55.300 0.054 0.000 1.110 407 M CB -1.466 31.143 32.600 0.015 0.000 1.374 407 M HN 0.512 nan 8.290 nan 0.000 0.411 408 A N 0.247 123.112 122.820 0.075 0.000 1.898 408 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 408 A C 2.282 179.912 177.584 0.076 0.000 1.181 408 A CA 1.125 53.203 52.037 0.069 0.000 0.620 408 A CB -0.818 18.209 19.000 0.046 0.000 0.819 408 A HN 0.460 nan 8.150 nan 0.000 0.442 409 L N -2.121 119.149 121.223 0.080 0.000 2.046 409 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 409 L C 2.486 179.404 176.870 0.080 0.000 1.077 409 L CA 1.622 56.503 54.840 0.068 0.000 0.747 409 L CB -0.586 41.510 42.059 0.062 0.000 0.896 409 L HN 0.494 nan 8.230 nan 0.000 0.432 410 F N 1.101 121.038 119.950 -0.022 0.000 2.161 410 F HA -0.207 4.320 4.527 -0.001 0.000 0.300 410 F C 2.151 177.941 175.800 -0.016 0.000 1.089 410 F CA 1.525 59.507 58.000 -0.031 0.000 1.282 410 F CB -0.138 38.838 39.000 -0.039 0.000 1.010 410 F HN 0.122 nan 8.300 nan 0.000 0.485 411 N N 0.684 119.457 118.700 0.122 0.000 2.314 411 N HA -0.029 4.711 4.740 -0.001 0.000 0.200 411 N C -0.036 175.468 175.510 -0.010 0.000 1.135 411 N CA 0.259 53.333 53.050 0.041 0.000 0.835 411 N CB 0.190 38.747 38.487 0.116 0.000 0.989 411 N HN 0.069 nan 8.380 nan 0.000 0.478 412 K N 0.317 120.702 120.400 -0.026 0.000 3.071 412 K HA -0.169 4.151 4.320 -0.001 0.000 0.262 412 K C -0.254 176.352 176.600 0.009 0.000 0.977 412 K CA 0.508 56.785 56.287 -0.016 0.000 0.721 412 K CB -1.575 30.902 32.500 -0.039 0.000 1.293 412 K HN 0.368 nan 8.250 nan 0.000 0.475 413 M N 0.251 119.865 119.600 0.023 0.000 2.238 413 M HA 0.039 4.519 4.480 -0.001 0.000 0.347 413 M C 0.944 177.259 176.300 0.024 0.000 1.173 413 M CA 0.095 55.411 55.300 0.027 0.000 1.147 413 M CB 1.132 33.752 32.600 0.033 0.000 1.547 413 M HN 0.295 nan 8.290 nan 0.000 0.455 414 S N 2.205 117.921 115.700 0.026 0.000 2.572 414 S HA 0.094 4.563 4.470 -0.001 0.000 0.279 414 S C 1.019 175.599 174.600 -0.032 0.000 1.341 414 S CA -0.578 57.633 58.200 0.018 0.000 1.043 414 S CB 0.421 63.650 63.200 0.047 0.000 0.887 414 S HN 0.759 nan 8.310 nan 0.000 0.516 415 I N 3.029 123.522 120.570 -0.129 0.000 2.264 415 I HA -0.179 3.991 4.170 -0.001 0.000 0.248 415 I C 1.780 177.731 176.117 -0.275 0.000 1.111 415 I CA 1.512 62.656 61.300 -0.261 0.000 1.382 415 I CB -0.206 37.492 38.000 -0.504 0.000 1.060 415 I HN 0.792 nan 8.210 nan 0.000 0.418 416 H N 0.365 119.383 119.070 -0.087 0.000 2.495 416 H HA -0.087 4.468 4.556 -0.001 0.000 0.287 416 H C 1.505 176.824 175.328 -0.015 0.000 1.033 416 H CA 1.068 57.078 56.048 -0.063 0.000 1.307 416 H CB -0.276 29.448 29.762 -0.063 0.000 1.401 416 H HN 0.440 nan 8.280 nan 0.000 0.555 417 D N 0.829 121.281 120.400 0.087 0.000 2.218 417 D HA -0.096 4.544 4.640 -0.001 0.000 0.204 417 D C 2.286 178.625 176.300 0.064 0.000 0.976 417 D CA 0.282 54.323 54.000 0.069 0.000 0.853 417 D CB -0.151 40.679 40.800 0.050 0.000 0.939 417 D HN 0.341 nan 8.370 nan 0.000 0.481 418 L N 0.767 122.018 121.223 0.047 0.000 2.127 418 L HA -0.168 4.171 4.340 -0.001 0.000 0.211 418 L C 2.135 179.067 176.870 0.103 0.000 1.089 418 L CA 1.083 55.956 54.840 0.055 0.000 0.757 418 L CB -0.423 41.651 42.059 0.025 0.000 0.899 418 L HN -0.000 nan 8.230 nan 0.000 0.434 419 E N -0.113 120.165 120.200 0.129 0.000 2.265 419 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 419 E C 1.145 177.888 176.600 0.239 0.000 0.996 419 E CA 0.978 57.516 56.400 0.230 0.000 0.832 419 E CB 0.000 29.809 29.700 0.181 0.000 0.756 419 E HN 0.514 nan 8.360 nan 0.000 0.491 420 D N 0.037 120.520 120.400 0.138 0.000 2.367 420 D HA 0.014 4.653 4.640 -0.001 0.000 0.207 420 D C 0.076 176.410 176.300 0.058 0.000 1.034 420 D CA 0.191 54.248 54.000 0.096 0.000 0.861 420 D CB 0.587 41.431 40.800 0.073 0.000 0.943 420 D HN -0.052 nan 8.370 nan 0.000 0.515 421 V N 2.177 122.126 119.914 0.058 0.000 2.521 421 V HA -0.028 4.092 4.120 -0.001 0.000 0.286 421 V C 0.608 176.707 176.094 0.009 0.000 1.034 421 V CA -0.400 61.920 62.300 0.032 0.000 1.045 421 V CB 1.195 33.039 31.823 0.036 0.000 0.974 421 V HN -0.069 nan 8.190 nan 0.000 0.480 422 D N 5.274 125.670 120.400 -0.007 0.000 2.600 422 D HA 0.177 4.817 4.640 -0.001 0.000 0.226 422 D C 0.204 176.491 176.300 -0.021 0.000 1.119 422 D CA 0.138 54.121 54.000 -0.028 0.000 1.051 422 D CB -0.338 40.446 40.800 -0.027 0.000 1.106 422 D HN 0.434 nan 8.370 nan 0.000 0.491 423 L N 0.915 122.128 121.223 -0.016 0.000 2.472 423 L HA 0.181 4.521 4.340 -0.001 0.000 0.260 423 L C 1.223 178.091 176.870 -0.005 0.000 1.209 423 L CA -0.679 54.157 54.840 -0.006 0.000 0.817 423 L CB 0.614 42.680 42.059 0.012 0.000 1.106 423 L HN 0.226 nan 8.230 nan 0.000 0.479 424 S N 0.416 116.115 115.700 -0.002 0.000 2.580 424 S HA 0.341 4.811 4.470 -0.001 0.000 0.274 424 S C -0.896 173.758 174.600 0.090 0.000 1.329 424 S CA -0.470 57.731 58.200 0.001 0.000 1.036 424 S CB 0.740 63.901 63.200 -0.065 0.000 0.919 424 S HN 0.530 nan 8.310 nan 0.000 0.515 425 Y N 1.223 121.490 120.300 -0.056 0.000 2.361 425 Y HA 0.585 5.134 4.550 -0.001 0.000 0.328 425 Y C -0.769 175.130 175.900 -0.001 0.000 1.044 425 Y CA -0.650 57.432 58.100 -0.030 0.000 1.085 425 Y CB 0.964 39.389 38.460 -0.058 0.000 1.194 425 Y HN 1.147 nan 8.280 nan 0.000 0.438 426 A N 6.526 129.051 122.820 -0.492 0.000 2.539 426 A HA 0.626 4.945 4.320 -0.001 0.000 0.296 426 A C -2.649 174.544 177.584 -0.653 0.000 1.073 426 A CA -1.983 49.619 52.037 -0.725 0.000 0.700 426 A CB 1.636 20.525 19.000 -0.184 0.000 1.296 426 A HN 0.535 nan 8.150 nan 0.000 0.405 427 P HA -0.114 nan 4.420 nan 0.000 0.217 427 P C -1.584 175.178 177.300 -0.897 0.000 1.151 427 P CA 1.842 64.625 63.100 -0.529 0.000 0.849 427 P CB -0.701 30.790 31.700 -0.348 0.000 0.787 428 P HA -0.060 nan 4.420 nan 0.000 0.242 428 P C 0.345 177.021 177.300 -1.039 0.000 1.197 428 P CA 1.272 63.566 63.100 -1.344 0.000 0.765 428 P CB -0.395 30.535 31.700 -1.283 0.000 0.936 429 Y N -3.657 116.480 120.300 -0.272 0.000 2.572 429 Y HA 0.328 4.877 4.550 -0.001 0.000 0.274 429 Y C 1.109 176.976 175.900 -0.056 0.000 1.135 429 Y CA -0.320 57.700 58.100 -0.134 0.000 1.230 429 Y CB 0.434 38.825 38.460 -0.116 0.000 1.293 429 Y HN -0.133 nan 8.280 nan 0.000 0.501 430 N N -1.217 117.570 118.700 0.145 0.000 3.277 430 N HA 0.373 5.113 4.740 -0.001 0.000 0.278 430 N C -1.354 174.303 175.510 0.246 0.000 1.544 430 N CA -0.276 52.884 53.050 0.184 0.000 0.869 430 N CB 1.843 40.466 38.487 0.226 0.000 1.584 430 N HN -0.134 nan 8.380 nan 0.000 0.564 431 S N -0.537 115.205 115.700 0.069 0.000 2.690 431 S HA 0.290 4.759 4.470 -0.001 0.000 0.291 431 S C 1.229 175.443 174.600 -0.643 0.000 1.138 431 S CA -0.552 57.544 58.200 -0.174 0.000 1.013 431 S CB 1.775 64.925 63.200 -0.084 0.000 1.053 431 S HN 0.371 nan 8.310 nan 0.000 0.539 432 V N 0.437 119.666 119.914 -1.140 0.000 2.568 432 V HA -0.053 4.066 4.120 -0.001 0.000 0.253 432 V C -0.501 175.225 176.094 -0.614 0.000 1.072 432 V CA 1.383 62.991 62.300 -1.153 0.000 1.084 432 V CB -0.123 31.200 31.823 -0.834 0.000 0.676 432 V HN 0.715 nan 8.190 nan 0.000 0.469 433 W N 0.842 121.983 121.300 -0.265 0.000 2.417 433 W HA 0.382 5.042 4.660 -0.001 0.000 0.315 433 W C 0.036 176.489 176.519 -0.110 0.000 1.045 433 W CA -0.726 56.537 57.345 -0.137 0.000 1.221 433 W CB 0.514 29.919 29.460 -0.092 0.000 1.309 433 W HN 0.003 nan 8.180 nan 0.000 0.453 434 D N 4.347 124.837 120.400 0.150 0.000 2.423 434 D HA -0.015 4.625 4.640 -0.001 0.000 0.238 434 D C -1.311 175.048 176.300 0.099 0.000 1.142 434 D CA -0.919 53.138 54.000 0.095 0.000 0.884 434 D CB 1.826 42.673 40.800 0.078 0.000 1.199 434 D HN 0.065 nan 8.370 nan 0.000 0.438 435 P HA -0.142 nan 4.420 nan 0.000 0.217 435 P C 1.515 178.834 177.300 0.032 0.000 1.151 435 P CA 1.102 64.220 63.100 0.030 0.000 0.849 435 P CB 0.152 31.856 31.700 0.005 0.000 0.787 436 I N -1.028 119.567 120.570 0.042 0.000 2.286 436 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 436 I C 2.439 178.576 176.117 0.033 0.000 1.115 436 I CA 1.580 62.901 61.300 0.036 0.000 1.392 436 I CB -0.593 37.431 38.000 0.040 0.000 1.065 436 I HN 0.017 nan 8.210 nan 0.000 0.418 437 Q N -0.113 119.732 119.800 0.076 0.000 2.123 437 Q HA -0.172 4.168 4.340 -0.001 0.000 0.199 437 Q C 2.283 178.279 176.000 -0.007 0.000 0.966 437 Q CA 0.874 56.739 55.803 0.103 0.000 0.845 437 Q CB -0.017 28.904 28.738 0.306 0.000 0.907 437 Q HN 0.471 nan 8.270 nan 0.000 0.439 438 Q N 0.296 120.087 119.800 -0.015 0.000 2.084 438 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 438 Q C 2.130 178.081 176.000 -0.082 0.000 0.978 438 Q CA 1.476 57.217 55.803 -0.104 0.000 0.844 438 Q CB -0.400 28.301 28.738 -0.061 0.000 0.898 438 Q HN 0.370 nan 8.270 nan 0.000 0.426 439 A N 1.339 124.137 122.820 -0.037 0.000 1.883 439 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 439 A C 2.379 179.917 177.584 -0.076 0.000 1.186 439 A CA 2.182 54.201 52.037 -0.031 0.000 0.624 439 A CB -0.829 18.171 19.000 0.001 0.000 0.822 439 A HN 0.376 nan 8.150 nan 0.000 0.444 440 A N -0.214 122.549 122.820 -0.095 0.000 1.908 440 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 440 A C 2.215 179.731 177.584 -0.114 0.000 1.181 440 A CA 1.725 53.663 52.037 -0.165 0.000 0.627 440 A CB -0.515 18.421 19.000 -0.107 0.000 0.818 440 A HN 0.573 nan 8.150 nan 0.000 0.445 441 R N -0.819 119.628 120.500 -0.088 0.000 2.152 441 R HA -0.069 4.270 4.340 -0.001 0.000 0.232 441 R C 2.099 178.370 176.300 -0.048 0.000 1.117 441 R CA 1.180 57.230 56.100 -0.085 0.000 0.981 441 R CB -0.197 29.958 30.300 -0.242 0.000 0.870 441 R HN 0.441 nan 8.270 nan 0.000 0.451 442 R N 0.483 120.950 120.500 -0.056 0.000 2.193 442 R HA 0.144 4.484 4.340 -0.001 0.000 0.213 442 R C 0.894 177.199 176.300 0.008 0.000 1.055 442 R CA 0.503 56.590 56.100 -0.022 0.000 0.995 442 R CB -0.230 30.064 30.300 -0.010 0.000 0.893 442 R HN 0.076 nan 8.270 nan 0.000 0.459 443 A N 2.068 124.855 122.820 -0.055 0.000 2.466 443 A HA 0.056 4.376 4.320 -0.001 0.000 0.238 443 A C 0.335 177.965 177.584 0.076 0.000 1.074 443 A CA -0.145 51.803 52.037 -0.149 0.000 0.774 443 A CB 0.354 18.858 19.000 -0.826 0.000 1.015 443 A HN 0.191 nan 8.150 nan 0.000 0.498 444 E N 0.000 120.312 120.200 0.186 0.000 2.725 444 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 444 E CA 0.000 56.529 56.400 0.215 0.000 0.976 444 E CB 0.000 29.834 29.700 0.223 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440