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 2q6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFKKLVSPS SAVEKCIVSV SYRGNNLNGL WLGDSIYCPR HVLGKFSGDQ DATA SEQUENCE WGDVLNLANN HEFEVVTQNG VTLNVVSRRL KGAVLILQTA VANAETPKYK DATA SEQUENCE FVKANCGDSF TIACSYGGTV IGLYPVTMRS NGTIRASFLA GACGSVGFNI DATA SEQUENCE EKGVVNFFYM HHLELPNALH TGTDLMGEFY GGYVDEEVAQ RVPPDNLVTN DATA SEQUENCE NIVAWLYAAI ISVXXXXXSQ PKWLESTTVS IEDYNRWASD NGFTPFSTST DATA SEQUENCE AITKLSAITG VDVCKLLRTI MVKSAQWGSD PILGQYNFED ELTPESVFNQ DATA SEQUENCE V 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.675 174.600 0.125 0.000 1.055 1 S CA 0.000 58.306 58.200 0.177 0.000 1.107 1 S CB 0.000 63.370 63.200 0.283 0.000 0.593 2 G N -0.422 108.428 108.800 0.082 0.000 3.159 2 G HA2 0.381 4.342 3.960 0.002 0.000 0.232 2 G HA3 0.381 4.342 3.960 0.002 0.000 0.232 2 G C -0.341 174.419 174.900 -0.233 0.000 1.116 2 G CA -0.357 44.694 45.100 -0.081 0.000 0.767 2 G HN 0.467 nan 8.290 nan 0.000 0.547 3 F N 2.092 122.077 119.950 0.058 0.000 2.472 3 F HA 0.423 4.951 4.527 0.002 0.000 0.364 3 F C 0.745 176.592 175.800 0.077 0.000 1.090 3 F CA -0.248 57.796 58.000 0.074 0.000 1.188 3 F CB 0.986 40.050 39.000 0.107 0.000 1.105 3 F HN -0.283 nan 8.300 nan 0.000 0.536 4 K N 2.466 122.977 120.400 0.186 0.000 2.295 4 K HA 0.374 4.695 4.320 0.002 0.000 0.239 4 K C -0.656 176.010 176.600 0.109 0.000 0.991 4 K CA -1.137 55.226 56.287 0.126 0.000 0.845 4 K CB 2.090 34.629 32.500 0.065 0.000 1.197 4 K HN 0.463 nan 8.250 nan 0.000 0.441 5 K N 2.128 122.571 120.400 0.071 0.000 2.183 5 K HA 0.247 4.568 4.320 0.002 0.000 0.272 5 K C -0.074 176.535 176.600 0.015 0.000 1.113 5 K CA -0.161 56.148 56.287 0.036 0.000 0.949 5 K CB -0.004 32.501 32.500 0.008 0.000 1.365 5 K HN 0.293 nan 8.250 nan 0.000 0.420 6 L N 2.777 124.010 121.223 0.017 0.000 2.456 6 L HA 0.152 4.493 4.340 0.002 0.000 0.272 6 L C 0.117 176.968 176.870 -0.031 0.000 1.189 6 L CA -0.390 54.452 54.840 0.003 0.000 0.846 6 L CB 0.692 42.761 42.059 0.016 0.000 1.111 6 L HN 0.198 nan 8.230 nan 0.000 0.475 7 V N 2.063 121.959 119.914 -0.031 0.000 2.628 7 V HA 0.288 4.409 4.120 0.002 0.000 0.306 7 V C 0.133 176.197 176.094 -0.050 0.000 1.045 7 V CA -0.501 61.758 62.300 -0.068 0.000 0.905 7 V CB 2.159 33.956 31.823 -0.043 0.000 0.997 7 V HN 0.818 nan 8.190 nan 0.000 0.436 8 S N 5.715 121.352 115.700 -0.104 0.000 2.580 8 S HA 0.378 4.849 4.470 0.002 0.000 0.274 8 S C -2.246 172.414 174.600 0.100 0.000 1.329 8 S CA -0.659 57.535 58.200 -0.011 0.000 1.036 8 S CB 0.878 64.052 63.200 -0.044 0.000 0.919 8 S HN 0.684 nan 8.310 nan 0.000 0.515 9 P HA 0.136 nan 4.420 nan 0.000 0.269 9 P C 0.053 177.488 177.300 0.226 0.000 1.215 9 P CA -0.229 62.953 63.100 0.137 0.000 0.780 9 P CB 0.701 32.455 31.700 0.091 0.000 0.898 10 S N -1.478 114.327 115.700 0.174 0.000 2.603 10 S HA -0.010 4.461 4.470 0.002 0.000 0.232 10 S C 1.678 176.302 174.600 0.041 0.000 1.016 10 S CA 0.456 58.750 58.200 0.157 0.000 0.976 10 S CB -0.770 62.547 63.200 0.194 0.000 0.921 10 S HN 0.496 nan 8.310 nan 0.000 0.516 11 S N 3.245 118.969 115.700 0.040 0.000 2.359 11 S HA -0.135 4.336 4.470 0.002 0.000 0.223 11 S C 2.148 176.742 174.600 -0.010 0.000 1.039 11 S CA 1.183 59.394 58.200 0.018 0.000 1.042 11 S CB -1.256 61.957 63.200 0.022 0.000 0.915 11 S HN 0.850 nan 8.310 nan 0.000 0.439 12 A N 1.389 124.193 122.820 -0.026 0.000 1.908 12 A HA 0.019 4.340 4.320 0.002 0.000 0.218 12 A C 2.489 180.028 177.584 -0.076 0.000 1.181 12 A CA 1.871 53.881 52.037 -0.045 0.000 0.627 12 A CB -1.219 17.751 19.000 -0.049 0.000 0.818 12 A HN 0.512 nan 8.150 nan 0.000 0.445 13 V N 0.054 119.870 119.914 -0.164 0.000 2.358 13 V HA -0.244 3.877 4.120 0.002 0.000 0.246 13 V C 2.330 178.367 176.094 -0.095 0.000 1.047 13 V CA 2.146 64.314 62.300 -0.220 0.000 1.035 13 V CB -0.852 30.562 31.823 -0.683 0.000 0.658 13 V HN 0.637 nan 8.190 nan 0.000 0.452 14 E N 0.024 120.192 120.200 -0.053 0.000 2.160 14 E HA -0.249 4.102 4.350 0.002 0.000 0.195 14 E C 2.077 178.690 176.600 0.022 0.000 0.991 14 E CA 1.052 57.453 56.400 0.000 0.000 0.810 14 E CB -0.148 29.567 29.700 0.024 0.000 0.742 14 E HN 0.560 nan 8.360 nan 0.000 0.466 15 K N -0.379 120.029 120.400 0.014 0.000 2.504 15 K HA -0.019 4.302 4.320 0.002 0.000 0.195 15 K C 1.282 177.920 176.600 0.063 0.000 1.036 15 K CA 0.477 56.786 56.287 0.037 0.000 0.984 15 K CB 0.246 32.749 32.500 0.006 0.000 0.788 15 K HN 0.167 nan 8.250 nan 0.000 0.488 16 C N 0.650 119.973 119.300 0.038 0.000 3.070 16 C HA 0.308 4.769 4.460 0.002 0.000 0.280 16 C C 0.399 175.437 174.990 0.080 0.000 1.264 16 C CA -0.826 58.226 59.018 0.057 0.000 1.690 16 C CB -0.182 27.532 27.740 -0.043 0.000 2.049 16 C HN 0.209 nan 8.230 nan 0.000 0.636 17 I N 3.023 123.622 120.570 0.049 0.000 2.395 17 I HA 0.418 4.589 4.170 0.002 0.000 0.289 17 I C 0.286 176.429 176.117 0.043 0.000 1.023 17 I CA 0.345 61.659 61.300 0.023 0.000 1.350 17 I CB 0.356 38.361 38.000 0.009 0.000 1.409 17 I HN 0.083 nan 8.210 nan 0.000 0.507 18 V N 2.754 122.674 119.914 0.009 0.000 3.158 18 V HA 0.771 4.892 4.120 0.002 0.000 0.311 18 V C -0.099 175.975 176.094 -0.033 0.000 1.181 18 V CA -0.934 61.353 62.300 -0.022 0.000 1.054 18 V CB 1.781 33.549 31.823 -0.092 0.000 1.085 18 V HN 0.775 nan 8.190 nan 0.000 0.446 19 S N 0.467 116.145 115.700 -0.036 0.000 2.457 19 S HA 0.773 5.244 4.470 0.002 0.000 0.289 19 S C -0.582 174.005 174.600 -0.022 0.000 1.163 19 S CA -0.570 57.623 58.200 -0.012 0.000 1.078 19 S CB 0.970 64.176 63.200 0.010 0.000 0.987 19 S HN 1.190 nan 8.310 nan 0.000 0.482 20 V N 3.233 123.146 119.914 -0.001 0.000 2.349 20 V HA 0.565 4.686 4.120 0.002 0.000 0.284 20 V C 0.050 176.200 176.094 0.093 0.000 1.014 20 V CA -0.487 61.826 62.300 0.023 0.000 0.826 20 V CB 1.080 32.889 31.823 -0.023 0.000 1.009 20 V HN 0.976 nan 8.190 nan 0.000 0.431 21 S N 3.894 119.672 115.700 0.130 0.000 2.501 21 S HA 0.749 5.220 4.470 0.002 0.000 0.301 21 S C -0.742 174.014 174.600 0.260 0.000 1.096 21 S CA -0.189 58.108 58.200 0.160 0.000 1.063 21 S CB 1.740 65.002 63.200 0.103 0.000 1.042 21 S HN 0.599 nan 8.310 nan 0.000 0.494 22 Y N 3.876 124.218 120.300 0.069 0.000 2.518 22 Y HA 0.547 5.098 4.550 0.002 0.000 0.150 22 Y C -0.165 175.716 175.900 -0.032 0.000 1.318 22 Y CA -0.478 57.618 58.100 -0.006 0.000 1.605 22 Y CB 0.322 38.797 38.460 0.024 0.000 1.099 22 Y HN 0.613 nan 8.280 nan 0.000 0.380 23 R N 0.992 121.230 120.500 -0.438 0.000 2.471 23 R HA 0.381 4.722 4.340 0.002 0.000 0.292 23 R C 0.408 176.623 176.300 -0.143 0.000 1.192 23 R CA 0.389 56.218 56.100 -0.451 0.000 1.257 23 R CB 0.254 30.083 30.300 -0.785 0.000 1.130 23 R HN 0.975 nan 8.270 nan 0.000 0.558 24 G N 2.124 110.886 108.800 -0.064 0.000 2.550 24 G HA2 -0.324 3.637 3.960 0.002 0.000 0.233 24 G HA3 -0.324 3.637 3.960 0.002 0.000 0.233 24 G C 0.328 175.262 174.900 0.057 0.000 1.170 24 G CA -0.203 44.895 45.100 -0.003 0.000 0.693 24 G HN 0.527 nan 8.290 nan 0.000 0.512 25 N N 1.871 120.632 118.700 0.102 0.000 2.416 25 N HA 0.346 5.087 4.740 0.002 0.000 0.246 25 N C -0.313 175.293 175.510 0.160 0.000 1.260 25 N CA 0.549 53.696 53.050 0.162 0.000 0.897 25 N CB 0.682 39.316 38.487 0.244 0.000 1.110 25 N HN 0.573 nan 8.380 nan 0.000 0.439 26 N N 0.650 119.440 118.700 0.149 0.000 2.371 26 N HA 0.464 5.205 4.740 0.002 0.000 0.280 26 N C -1.588 173.991 175.510 0.114 0.000 1.084 26 N CA -0.346 52.779 53.050 0.125 0.000 0.892 26 N CB 1.309 39.860 38.487 0.107 0.000 1.653 26 N HN 0.420 nan 8.380 nan 0.000 0.480 27 L N 0.354 121.625 121.223 0.079 0.000 3.042 27 L HA 0.624 4.965 4.340 0.002 0.000 0.282 27 L C -0.980 175.892 176.870 0.002 0.000 1.032 27 L CA -0.999 53.867 54.840 0.044 0.000 1.001 27 L CB 0.082 42.152 42.059 0.018 0.000 1.587 27 L HN 0.309 nan 8.230 nan 0.000 0.368 28 N N -0.342 118.336 118.700 -0.037 0.000 2.492 28 N HA 0.761 5.502 4.740 0.002 0.000 0.289 28 N C -0.496 174.959 175.510 -0.091 0.000 1.133 28 N CA 0.216 53.233 53.050 -0.056 0.000 0.961 28 N CB 1.852 40.299 38.487 -0.066 0.000 1.186 28 N HN 1.022 nan 8.380 nan 0.000 0.493 29 G N -0.271 108.479 108.800 -0.082 0.000 2.642 29 G HA2 0.557 4.518 3.960 0.002 0.000 0.293 29 G HA3 0.557 4.518 3.960 0.002 0.000 0.293 29 G C -1.643 173.214 174.900 -0.072 0.000 1.341 29 G CA -0.390 44.653 45.100 -0.095 0.000 0.916 29 G HN 0.372 nan 8.290 nan 0.000 0.474 30 L N 0.689 121.874 121.223 -0.063 0.000 2.319 30 L HA 0.717 5.058 4.340 0.002 0.000 0.281 30 L C -1.517 175.406 176.870 0.089 0.000 1.005 30 L CA -0.982 53.805 54.840 -0.089 0.000 0.828 30 L CB 1.310 43.175 42.059 -0.322 0.000 1.227 30 L HN 0.567 nan 8.230 nan 0.000 0.415 31 W N 7.834 129.058 121.300 -0.127 0.000 2.291 31 W HA 0.655 5.316 4.660 0.001 0.000 0.312 31 W C -1.856 174.606 176.519 -0.095 0.000 1.061 31 W CA -1.187 56.107 57.345 -0.085 0.000 1.296 31 W CB 0.768 30.183 29.460 -0.075 0.000 1.223 31 W HN 0.379 nan 8.180 nan 0.000 0.421 32 L N 7.686 128.880 121.223 -0.048 0.000 2.409 32 L HA 0.679 5.020 4.340 0.002 0.000 0.272 32 L C 0.934 177.739 176.870 -0.108 0.000 0.980 32 L CA -0.356 54.359 54.840 -0.208 0.000 0.826 32 L CB 1.607 43.449 42.059 -0.363 0.000 1.268 32 L HN 0.776 nan 8.230 nan 0.000 0.407 33 G N 3.030 111.717 108.800 -0.189 0.000 2.561 33 G HA2 -0.336 3.625 3.960 0.002 0.000 0.289 33 G HA3 -0.336 3.625 3.960 0.002 0.000 0.289 33 G C 0.098 174.923 174.900 -0.124 0.000 1.169 33 G CA 0.564 45.602 45.100 -0.103 0.000 0.980 33 G HN 0.926 nan 8.290 nan 0.000 0.550 34 D N 0.211 120.625 120.400 0.023 0.000 2.670 34 D HA 0.483 5.124 4.640 0.002 0.000 0.255 34 D C 0.311 176.698 176.300 0.145 0.000 1.286 34 D CA 0.503 54.590 54.000 0.145 0.000 0.830 34 D CB 0.156 41.013 40.800 0.096 0.000 1.065 34 D HN 0.454 nan 8.370 nan 0.000 0.486 35 S N -0.067 115.705 115.700 0.121 0.000 2.503 35 S HA 0.621 5.092 4.470 0.002 0.000 0.301 35 S C -0.138 174.458 174.600 -0.007 0.000 1.087 35 S CA -0.723 57.439 58.200 -0.064 0.000 1.042 35 S CB 1.746 64.781 63.200 -0.275 0.000 1.043 35 S HN 0.184 nan 8.310 nan 0.000 0.489 36 I N 2.910 123.346 120.570 -0.223 0.000 2.389 36 I HA 0.348 4.519 4.170 0.002 0.000 0.288 36 I C -1.468 174.443 176.117 -0.344 0.000 0.999 36 I CA -0.632 60.570 61.300 -0.164 0.000 1.129 36 I CB 1.055 38.925 38.000 -0.217 0.000 1.288 36 I HN 0.578 nan 8.210 nan 0.000 0.444 37 Y N 5.737 125.942 120.300 -0.158 0.000 2.328 37 Y HA 0.563 5.114 4.550 0.002 0.000 0.337 37 Y C 0.376 176.130 175.900 -0.243 0.000 1.008 37 Y CA -0.826 57.147 58.100 -0.212 0.000 1.129 37 Y CB 1.455 39.760 38.460 -0.259 0.000 1.185 37 Y HN 0.653 nan 8.280 nan 0.000 0.476 38 C N 2.212 121.431 119.300 -0.135 0.000 3.288 38 C HA 0.749 5.210 4.460 0.002 0.000 0.318 38 C C -3.062 171.773 174.990 -0.259 0.000 1.356 38 C CA -2.882 56.012 59.018 -0.207 0.000 1.359 38 C CB 1.937 29.558 27.740 -0.198 0.000 1.688 38 C HN 0.520 nan 8.230 nan 0.000 0.467 39 P HA 0.261 nan 4.420 nan 0.000 0.268 39 P C 0.674 177.778 177.300 -0.328 0.000 1.205 39 P CA -0.066 62.767 63.100 -0.444 0.000 0.771 39 P CB 0.493 31.666 31.700 -0.878 0.000 0.858 40 R N 3.842 124.200 120.500 -0.236 0.000 2.148 40 R HA -0.150 4.191 4.340 0.002 0.000 0.227 40 R C 1.699 177.967 176.300 -0.054 0.000 1.103 40 R CA 1.275 57.235 56.100 -0.233 0.000 0.983 40 R CB -1.087 28.938 30.300 -0.459 0.000 0.874 40 R HN 0.625 nan 8.270 nan 0.000 0.451 41 H N 0.352 119.431 119.070 0.014 0.000 2.568 41 H HA -0.002 4.555 4.556 0.002 0.000 0.281 41 H C 1.625 177.157 175.328 0.339 0.000 1.028 41 H CA 0.816 57.074 56.048 0.350 0.000 1.199 41 H CB -0.045 29.925 29.762 0.347 0.000 1.352 41 H HN 0.181 nan 8.280 nan 0.000 0.605 42 V N 1.396 121.399 119.914 0.147 0.000 2.867 42 V HA -0.171 3.950 4.120 0.002 0.000 0.260 42 V C 2.239 178.571 176.094 0.397 0.000 1.099 42 V CA 0.930 63.362 62.300 0.220 0.000 1.122 42 V CB -0.555 31.325 31.823 0.095 0.000 0.708 42 V HN 0.437 nan 8.190 nan 0.000 0.490 43 L N 0.186 121.679 121.223 0.450 0.000 2.291 43 L HA 0.364 4.705 4.340 0.002 0.000 0.214 43 L C 1.228 178.514 176.870 0.692 0.000 1.120 43 L CA 0.899 56.072 54.840 0.556 0.000 0.799 43 L CB -0.553 41.828 42.059 0.535 0.000 0.925 43 L HN 0.602 nan 8.230 nan 0.000 0.446 44 G N -0.327 108.855 108.800 0.635 0.000 2.315 44 G HA2 -0.053 3.908 3.960 0.002 0.000 0.296 44 G HA3 -0.053 3.908 3.960 0.002 0.000 0.296 44 G C -1.354 173.692 174.900 0.244 0.000 1.289 44 G CA -0.932 44.382 45.100 0.357 0.000 0.996 44 G HN -0.038 nan 8.290 nan 0.000 0.487 45 K N -0.024 120.230 120.400 -0.244 0.000 2.234 45 K HA 0.715 5.036 4.320 0.002 0.000 0.277 45 K C -1.054 175.051 176.600 -0.824 0.000 1.038 45 K CA -0.138 56.000 56.287 -0.249 0.000 0.888 45 K CB 1.056 33.446 32.500 -0.183 0.000 1.091 45 K HN 0.342 nan 8.250 nan 0.000 0.467 46 F N -0.556 119.150 119.950 -0.407 0.000 2.923 46 F HA 0.375 4.903 4.527 0.002 0.000 0.323 46 F C -0.043 175.393 175.800 -0.608 0.000 1.189 46 F CA -0.765 56.786 58.000 -0.748 0.000 0.930 46 F CB 1.908 40.062 39.000 -1.411 0.000 1.414 46 F HN 0.551 nan 8.300 nan 0.000 0.496 47 S N -0.823 114.662 115.700 -0.358 0.000 2.671 47 S HA 0.671 5.142 4.470 0.002 0.000 0.277 47 S C 0.285 174.897 174.600 0.020 0.000 1.165 47 S CA -0.360 57.819 58.200 -0.036 0.000 0.822 47 S CB 1.066 64.273 63.200 0.012 0.000 1.150 47 S HN 1.667 nan 8.310 nan 0.000 0.479 48 G N 1.841 110.749 108.800 0.180 0.000 2.860 48 G HA2 -0.439 3.522 3.960 0.002 0.000 0.347 48 G HA3 -0.439 3.522 3.960 0.002 0.000 0.347 48 G C 0.546 175.568 174.900 0.203 0.000 1.146 48 G CA 1.989 47.192 45.100 0.172 0.000 1.064 48 G HN 1.241 nan 8.290 nan 0.000 0.857 49 D N -0.002 120.448 120.400 0.082 0.000 2.469 49 D HA 0.287 4.928 4.640 0.002 0.000 0.215 49 D C 2.122 178.437 176.300 0.026 0.000 1.154 49 D CA 0.591 54.639 54.000 0.081 0.000 0.832 49 D CB 0.115 40.944 40.800 0.047 0.000 1.008 49 D HN 0.594 nan 8.370 nan 0.000 0.506 50 Q N -1.227 118.522 119.800 -0.085 0.000 2.350 50 Q HA 0.119 4.460 4.340 0.002 0.000 0.225 50 Q C 1.057 176.899 176.000 -0.264 0.000 0.878 50 Q CA -0.140 55.549 55.803 -0.190 0.000 0.935 50 Q CB 0.059 28.648 28.738 -0.248 0.000 1.099 50 Q HN 0.337 nan 8.270 nan 0.000 0.527 51 W N 1.944 123.196 121.300 -0.079 0.000 2.290 51 W HA -0.219 4.442 4.660 0.002 0.000 0.318 51 W C 2.385 178.838 176.519 -0.110 0.000 1.248 51 W CA 1.325 58.609 57.345 -0.102 0.000 1.263 51 W CB -0.749 28.718 29.460 0.011 0.000 1.147 51 W HN 0.281 nan 8.180 nan 0.000 0.494 52 G N -0.076 108.819 108.800 0.159 0.000 2.446 52 G HA2 -0.288 3.673 3.960 0.002 0.000 0.217 52 G HA3 -0.288 3.673 3.960 0.002 0.000 0.217 52 G C 1.200 176.106 174.900 0.009 0.000 1.168 52 G CA 1.558 46.702 45.100 0.073 0.000 0.771 52 G HN 0.166 nan 8.290 nan 0.000 0.551 53 D N 0.121 120.501 120.400 -0.033 0.000 2.144 53 D HA -0.087 4.554 4.640 0.002 0.000 0.199 53 D C 2.809 179.053 176.300 -0.093 0.000 0.984 53 D CA 0.844 54.809 54.000 -0.058 0.000 0.834 53 D CB -0.211 40.547 40.800 -0.071 0.000 0.955 53 D HN 0.203 nan 8.370 nan 0.000 0.465 54 V N 1.386 121.185 119.914 -0.192 0.000 2.295 54 V HA -0.229 3.892 4.120 0.002 0.000 0.246 54 V C 2.529 178.584 176.094 -0.065 0.000 1.049 54 V CA 1.031 63.181 62.300 -0.249 0.000 1.024 54 V CB -0.490 30.945 31.823 -0.646 0.000 0.648 54 V HN 0.142 nan 8.190 nan 0.000 0.447 55 L N 1.196 122.416 121.223 -0.005 0.000 2.013 55 L HA -0.188 4.153 4.340 0.002 0.000 0.212 55 L C 2.186 179.084 176.870 0.046 0.000 1.073 55 L CA 2.000 56.871 54.840 0.053 0.000 0.753 55 L CB -1.187 40.904 42.059 0.054 0.000 0.890 55 L HN 0.342 nan 8.230 nan 0.000 0.432 56 N N -0.450 118.262 118.700 0.020 0.000 2.348 56 N HA -0.161 4.580 4.740 0.002 0.000 0.185 56 N C 1.806 177.330 175.510 0.024 0.000 1.019 56 N CA 1.337 54.398 53.050 0.019 0.000 0.880 56 N CB -0.305 38.185 38.487 0.006 0.000 0.965 56 N HN 0.430 nan 8.380 nan 0.000 0.437 57 L N 0.098 121.334 121.223 0.022 0.000 2.341 57 L HA 0.149 4.490 4.340 0.002 0.000 0.214 57 L C 0.932 177.833 176.870 0.052 0.000 1.115 57 L CA -0.195 54.663 54.840 0.029 0.000 0.820 57 L CB -0.273 41.798 42.059 0.021 0.000 0.944 57 L HN 0.005 nan 8.230 nan 0.000 0.452 58 A N 0.779 123.644 122.820 0.074 0.000 2.407 58 A HA 0.130 4.451 4.320 0.002 0.000 0.248 58 A C 0.096 177.718 177.584 0.063 0.000 1.082 58 A CA -0.154 51.932 52.037 0.081 0.000 0.785 58 A CB 0.088 19.112 19.000 0.041 0.000 1.020 58 A HN 0.241 nan 8.150 nan 0.000 0.489 59 N N 1.694 120.417 118.700 0.038 0.000 2.425 59 N HA 0.062 4.803 4.740 0.002 0.000 0.268 59 N C 0.254 175.791 175.510 0.044 0.000 0.991 59 N CA -0.530 52.544 53.050 0.040 0.000 0.931 59 N CB 0.711 39.233 38.487 0.058 0.000 1.130 59 N HN 0.571 nan 8.380 nan 0.000 0.493 60 N N 2.070 120.795 118.700 0.041 0.000 2.247 60 N HA -0.189 4.552 4.740 0.002 0.000 0.189 60 N C 0.774 176.330 175.510 0.076 0.000 1.009 60 N CA 1.191 54.308 53.050 0.111 0.000 0.872 60 N CB -0.215 38.206 38.487 -0.109 0.000 0.980 60 N HN 0.624 nan 8.380 nan 0.000 0.436 61 H N 0.545 119.680 119.070 0.109 0.000 2.546 61 H HA 0.079 4.636 4.556 0.002 0.000 0.277 61 H C 1.298 176.657 175.328 0.053 0.000 1.004 61 H CA 0.447 56.538 56.048 0.072 0.000 1.231 61 H CB 0.239 30.023 29.762 0.038 0.000 1.382 61 H HN 0.486 nan 8.280 nan 0.000 0.580 62 E N -0.031 120.234 120.200 0.108 0.000 2.371 62 E HA -0.019 4.332 4.350 0.002 0.000 0.194 62 E C -0.373 176.263 176.600 0.059 0.000 1.012 62 E CA -0.036 56.380 56.400 0.027 0.000 0.860 62 E CB 0.171 29.861 29.700 -0.016 0.000 0.811 62 E HN 0.154 nan 8.360 nan 0.000 0.502 63 F N 2.417 122.473 119.950 0.177 0.000 2.438 63 F HA 0.113 4.641 4.527 0.002 0.000 0.360 63 F C 0.352 176.183 175.800 0.051 0.000 1.118 63 F CA -0.275 57.783 58.000 0.097 0.000 1.164 63 F CB 0.471 39.447 39.000 -0.041 0.000 1.131 63 F HN -0.206 nan 8.300 nan 0.000 0.527 64 E N 3.360 123.691 120.200 0.219 0.000 2.081 64 E HA 0.426 4.777 4.350 0.002 0.000 0.281 64 E C -0.943 175.695 176.600 0.064 0.000 0.986 64 E CA -0.574 55.893 56.400 0.111 0.000 0.796 64 E CB 1.688 31.436 29.700 0.081 0.000 1.085 64 E HN 0.230 nan 8.360 nan 0.000 0.398 65 V N 3.869 123.781 119.914 -0.004 0.000 2.417 65 V HA 0.347 4.468 4.120 0.002 0.000 0.291 65 V C -0.196 175.827 176.094 -0.117 0.000 1.024 65 V CA -0.794 61.452 62.300 -0.090 0.000 0.861 65 V CB 1.728 33.434 31.823 -0.195 0.000 0.985 65 V HN 0.429 nan 8.190 nan 0.000 0.436 66 V N 3.227 123.079 119.914 -0.103 0.000 2.709 66 V HA 0.572 4.693 4.120 0.002 0.000 0.308 66 V C 0.306 176.346 176.094 -0.089 0.000 1.062 66 V CA -0.618 61.631 62.300 -0.086 0.000 0.901 66 V CB 2.269 34.074 31.823 -0.031 0.000 1.003 66 V HN 0.973 nan 8.190 nan 0.000 0.425 67 T N 0.660 115.163 114.554 -0.084 0.000 2.816 67 T HA 0.255 4.606 4.350 0.002 0.000 0.282 67 T C 0.801 175.511 174.700 0.016 0.000 0.993 67 T CA -0.243 61.841 62.100 -0.027 0.000 0.994 67 T CB 1.124 70.002 68.868 0.017 0.000 1.025 67 T HN 0.607 nan 8.240 nan 0.000 0.529 68 Q N 0.066 119.894 119.800 0.046 0.000 2.291 68 Q HA -0.059 4.282 4.340 0.002 0.000 0.206 68 Q C 1.357 177.383 176.000 0.043 0.000 0.976 68 Q CA 0.944 56.775 55.803 0.046 0.000 0.875 68 Q CB -0.123 28.649 28.738 0.055 0.000 0.927 68 Q HN 0.567 nan 8.270 nan 0.000 0.450 69 N N -0.919 117.809 118.700 0.047 0.000 2.461 69 N HA 0.029 4.770 4.740 0.002 0.000 0.188 69 N C 0.773 176.301 175.510 0.030 0.000 1.134 69 N CA 0.949 54.024 53.050 0.042 0.000 0.878 69 N CB 0.760 39.279 38.487 0.053 0.000 0.972 69 N HN 0.354 nan 8.380 nan 0.000 0.456 70 G N -0.646 108.167 108.800 0.022 0.000 2.176 70 G HA2 -0.285 3.676 3.960 0.002 0.000 0.253 70 G HA3 -0.285 3.676 3.960 0.002 0.000 0.253 70 G C 0.023 174.925 174.900 0.002 0.000 0.979 70 G CA 0.270 45.377 45.100 0.012 0.000 0.641 70 G HN 0.208 nan 8.290 nan 0.000 0.530 71 V N 1.885 121.799 119.914 0.000 0.000 2.637 71 V HA 0.429 4.550 4.120 0.002 0.000 0.296 71 V C 1.031 177.096 176.094 -0.049 0.000 1.046 71 V CA 0.677 62.970 62.300 -0.011 0.000 1.066 71 V CB 1.285 33.111 31.823 0.006 0.000 0.968 71 V HN 0.320 nan 8.190 nan 0.000 0.483 72 T N 6.927 121.455 114.554 -0.042 0.000 2.806 72 T HA 0.536 4.887 4.350 0.002 0.000 0.290 72 T C -0.174 174.474 174.700 -0.087 0.000 0.966 72 T CA -0.271 61.794 62.100 -0.058 0.000 1.060 72 T CB 0.501 69.354 68.868 -0.024 0.000 0.927 72 T HN 0.364 nan 8.240 nan 0.000 0.485 73 L N 3.570 124.703 121.223 -0.150 0.000 2.295 73 L HA 0.451 4.792 4.340 0.002 0.000 0.285 73 L C 0.444 177.254 176.870 -0.101 0.000 1.035 73 L CA -1.040 53.685 54.840 -0.192 0.000 0.806 73 L CB 1.036 42.836 42.059 -0.430 0.000 1.214 73 L HN 0.527 nan 8.230 nan 0.000 0.426 74 N N 2.241 120.914 118.700 -0.045 0.000 2.422 74 N HA 0.215 4.956 4.740 0.002 0.000 0.264 74 N C -0.846 174.654 175.510 -0.018 0.000 1.063 74 N CA -0.278 52.783 53.050 0.018 0.000 0.959 74 N CB 1.244 39.767 38.487 0.060 0.000 1.087 74 N HN 0.260 nan 8.380 nan 0.000 0.483 75 V N 4.455 124.359 119.914 -0.017 0.000 2.461 75 V HA 0.097 4.218 4.120 0.002 0.000 0.275 75 V C 1.295 177.338 176.094 -0.085 0.000 1.047 75 V CA -0.297 61.963 62.300 -0.068 0.000 0.955 75 V CB 1.149 32.941 31.823 -0.051 0.000 0.988 75 V HN 0.687 nan 8.190 nan 0.000 0.471 76 V N 1.479 121.345 119.914 -0.080 0.000 3.605 76 V HA 0.470 4.591 4.120 0.002 0.000 0.284 76 V C 0.461 176.511 176.094 -0.074 0.000 1.386 76 V CA 0.655 62.911 62.300 -0.072 0.000 1.053 76 V CB 0.006 31.808 31.823 -0.033 0.000 0.857 76 V HN 0.888 nan 8.190 nan 0.000 0.436 77 S N 0.673 116.320 115.700 -0.088 0.000 2.615 77 S HA 0.813 5.284 4.470 0.002 0.000 0.268 77 S C -1.179 173.348 174.600 -0.122 0.000 1.146 77 S CA -0.709 57.442 58.200 -0.082 0.000 0.818 77 S CB 2.634 65.796 63.200 -0.064 0.000 1.111 77 S HN 0.949 nan 8.310 nan 0.000 0.465 78 R N 0.241 120.674 120.500 -0.111 0.000 2.752 78 R HA 0.812 5.153 4.340 0.002 0.000 0.271 78 R C -1.560 174.671 176.300 -0.115 0.000 1.026 78 R CA -0.788 55.218 56.100 -0.157 0.000 0.901 78 R CB 0.814 31.012 30.300 -0.170 0.000 1.243 78 R HN 1.028 nan 8.270 nan 0.000 0.463 79 R N 0.166 120.584 120.500 -0.136 0.000 2.741 79 R HA 0.578 4.919 4.340 0.002 0.000 0.276 79 R C -0.994 175.245 176.300 -0.103 0.000 1.028 79 R CA -0.923 55.122 56.100 -0.092 0.000 0.865 79 R CB 1.174 31.427 30.300 -0.079 0.000 1.268 79 R HN 0.417 nan 8.270 nan 0.000 0.475 80 L N 0.660 121.845 121.223 -0.064 0.000 2.341 80 L HA 0.690 5.031 4.340 0.002 0.000 0.267 80 L C -0.943 175.897 176.870 -0.050 0.000 1.009 80 L CA -1.051 53.751 54.840 -0.064 0.000 0.819 80 L CB 2.113 44.155 42.059 -0.028 0.000 1.323 80 L HN 0.572 nan 8.230 nan 0.000 0.425 81 K N 1.669 122.034 120.400 -0.058 0.000 2.716 81 K HA 0.596 4.917 4.320 0.002 0.000 0.249 81 K C -0.137 176.428 176.600 -0.059 0.000 1.004 81 K CA 0.413 56.679 56.287 -0.034 0.000 0.968 81 K CB 1.137 33.634 32.500 -0.004 0.000 1.214 81 K HN 0.733 nan 8.250 nan 0.000 0.476 82 G N 2.892 111.662 108.800 -0.051 0.000 2.582 82 G HA2 -0.325 3.636 3.960 0.002 0.000 0.288 82 G HA3 -0.325 3.636 3.960 0.002 0.000 0.288 82 G C 0.642 175.470 174.900 -0.119 0.000 1.247 82 G CA 0.205 45.265 45.100 -0.066 0.000 0.972 82 G HN 1.169 nan 8.290 nan 0.000 0.557 83 A N -0.808 121.913 122.820 -0.164 0.000 2.302 83 A HA 0.587 4.908 4.320 0.002 0.000 0.219 83 A C 0.738 178.199 177.584 -0.205 0.000 1.243 83 A CA 1.292 53.186 52.037 -0.239 0.000 0.856 83 A CB -0.078 18.804 19.000 -0.197 0.000 0.893 83 A HN 1.411 nan 8.150 nan 0.000 0.491 84 V N 0.715 120.534 119.914 -0.158 0.000 2.435 84 V HA 0.374 4.495 4.120 0.002 0.000 0.290 84 V C -0.283 175.732 176.094 -0.132 0.000 1.030 84 V CA -0.725 61.511 62.300 -0.107 0.000 0.881 84 V CB 1.513 33.293 31.823 -0.071 0.000 0.983 84 V HN 0.454 nan 8.190 nan 0.000 0.445 85 L N 6.526 127.652 121.223 -0.163 0.000 2.334 85 L HA 0.688 5.029 4.340 0.002 0.000 0.277 85 L C -0.760 175.957 176.870 -0.254 0.000 1.075 85 L CA 0.296 55.014 54.840 -0.202 0.000 0.804 85 L CB 1.183 43.107 42.059 -0.225 0.000 1.174 85 L HN 0.520 nan 8.230 nan 0.000 0.438 86 I N 5.683 126.075 120.570 -0.298 0.000 2.468 86 I HA 0.422 4.593 4.170 0.002 0.000 0.285 86 I C -0.839 175.046 176.117 -0.387 0.000 1.039 86 I CA -0.116 60.940 61.300 -0.408 0.000 1.074 86 I CB 1.637 39.394 38.000 -0.405 0.000 1.228 86 I HN 0.446 nan 8.210 nan 0.000 0.436 87 L N 5.131 126.101 121.223 -0.421 0.000 2.325 87 L HA 0.607 4.948 4.340 0.002 0.000 0.278 87 L C -0.074 176.634 176.870 -0.270 0.000 1.023 87 L CA -0.707 53.901 54.840 -0.387 0.000 0.811 87 L CB 1.581 43.342 42.059 -0.496 0.000 1.249 87 L HN 0.565 nan 8.230 nan 0.000 0.431 88 Q N 1.599 121.281 119.800 -0.197 0.000 2.257 88 Q HA 0.374 4.715 4.340 0.002 0.000 0.255 88 Q C -0.714 175.238 176.000 -0.081 0.000 0.920 88 Q CA -0.645 55.093 55.803 -0.110 0.000 0.927 88 Q CB 1.652 30.342 28.738 -0.079 0.000 1.229 88 Q HN 0.738 nan 8.270 nan 0.000 0.433 89 T N 0.202 114.751 114.554 -0.008 0.000 2.907 89 T HA 0.506 4.857 4.350 0.002 0.000 0.284 89 T C 1.022 175.752 174.700 0.050 0.000 1.004 89 T CA -0.205 61.896 62.100 0.002 0.000 1.063 89 T CB 1.625 70.516 68.868 0.039 0.000 0.992 89 T HN 0.650 nan 8.240 nan 0.000 0.483 90 A N 2.442 125.281 122.820 0.031 0.000 1.978 90 A HA 0.248 4.569 4.320 0.002 0.000 0.220 90 A C 0.984 178.614 177.584 0.077 0.000 1.170 90 A CA 0.945 53.009 52.037 0.045 0.000 0.636 90 A CB -0.554 18.470 19.000 0.040 0.000 0.810 90 A HN 0.767 nan 8.150 nan 0.000 0.448 91 V N -1.614 118.379 119.914 0.131 0.000 2.769 91 V HA 0.667 4.788 4.120 0.002 0.000 0.312 91 V C 0.336 176.596 176.094 0.276 0.000 1.061 91 V CA -0.864 61.537 62.300 0.169 0.000 0.931 91 V CB 1.411 33.338 31.823 0.173 0.000 1.010 91 V HN 0.465 nan 8.190 nan 0.000 0.433 92 A N 2.013 124.921 122.820 0.147 0.000 2.322 92 A HA 0.476 4.797 4.320 0.002 0.000 0.269 92 A C 0.303 177.791 177.584 -0.161 0.000 1.094 92 A CA -0.274 51.784 52.037 0.034 0.000 0.807 92 A CB 0.108 19.085 19.000 -0.038 0.000 1.047 92 A HN 0.852 nan 8.150 nan 0.000 0.487 93 N N 1.648 119.917 118.700 -0.718 0.000 2.421 93 N HA 0.244 4.985 4.740 0.002 0.000 0.260 93 N C 0.852 176.039 175.510 -0.539 0.000 1.173 93 N CA 0.424 52.719 53.050 -1.259 0.000 0.960 93 N CB 0.784 38.046 38.487 -2.042 0.000 1.273 93 N HN 0.585 nan 8.380 nan 0.000 0.497 94 A N 3.479 126.117 122.820 -0.303 0.000 2.225 94 A HA -0.057 4.264 4.320 0.002 0.000 0.215 94 A C 0.910 178.403 177.584 -0.151 0.000 1.164 94 A CA 0.913 52.851 52.037 -0.165 0.000 0.710 94 A CB -0.112 18.839 19.000 -0.081 0.000 0.780 94 A HN 0.779 nan 8.150 nan 0.000 0.473 95 E N 0.286 120.364 120.200 -0.203 0.000 2.651 95 E HA 0.102 4.453 4.350 0.002 0.000 0.213 95 E C -0.782 175.729 176.600 -0.147 0.000 1.028 95 E CA -0.261 56.058 56.400 -0.135 0.000 1.183 95 E CB 0.380 30.025 29.700 -0.092 0.000 1.188 95 E HN 0.287 nan 8.360 nan 0.000 0.444 96 T N 3.944 118.396 114.554 -0.169 0.000 2.779 96 T HA 0.161 4.512 4.350 0.002 0.000 0.296 96 T C -1.690 173.002 174.700 -0.013 0.000 0.938 96 T CA -1.016 61.014 62.100 -0.116 0.000 1.119 96 T CB 0.676 69.481 68.868 -0.105 0.000 0.891 96 T HN 0.164 nan 8.240 nan 0.000 0.526 97 P HA 0.326 nan 4.420 nan 0.000 0.278 97 P C -0.629 176.749 177.300 0.130 0.000 1.258 97 P CA -0.867 62.265 63.100 0.053 0.000 0.811 97 P CB 1.008 32.725 31.700 0.029 0.000 1.063 98 K N 1.004 121.432 120.400 0.046 0.000 2.451 98 K HA 0.198 4.519 4.320 0.002 0.000 0.280 98 K C -0.067 176.570 176.600 0.061 0.000 1.020 98 K CA 0.499 56.784 56.287 -0.004 0.000 1.008 98 K CB -0.157 32.312 32.500 -0.052 0.000 0.917 98 K HN 0.536 nan 8.250 nan 0.000 0.478 99 Y N -0.470 119.773 120.300 -0.095 0.000 2.705 99 Y HA 0.581 5.132 4.550 0.002 0.000 0.332 99 Y C -1.405 174.403 175.900 -0.154 0.000 1.221 99 Y CA -1.470 56.570 58.100 -0.100 0.000 1.059 99 Y CB 1.543 40.045 38.460 0.071 0.000 1.298 99 Y HN 0.507 nan 8.280 nan 0.000 0.459 100 K N 1.552 121.976 120.400 0.040 0.000 2.557 100 K HA 0.450 4.771 4.320 0.002 0.000 0.261 100 K C -2.378 174.327 176.600 0.175 0.000 0.932 100 K CA -0.599 55.620 56.287 -0.114 0.000 0.829 100 K CB 1.656 34.064 32.500 -0.153 0.000 1.358 100 K HN 0.786 nan 8.250 nan 0.000 0.430 101 F N 3.070 123.049 119.950 0.048 0.000 2.411 101 F HA 0.423 4.951 4.527 0.002 0.000 0.355 101 F C -0.131 175.615 175.800 -0.090 0.000 1.117 101 F CA -1.061 56.931 58.000 -0.013 0.000 1.139 101 F CB 1.805 40.794 39.000 -0.018 0.000 1.120 101 F HN 0.069 nan 8.300 nan 0.000 0.493 102 V N 3.538 123.459 119.914 0.012 0.000 2.789 102 V HA 0.279 4.400 4.120 0.002 0.000 0.311 102 V C -0.392 175.779 176.094 0.127 0.000 1.073 102 V CA -1.308 60.988 62.300 -0.007 0.000 0.921 102 V CB 2.111 33.852 31.823 -0.137 0.000 1.009 102 V HN 0.594 nan 8.190 nan 0.000 0.426 103 K N 2.752 123.266 120.400 0.191 0.000 2.258 103 K HA 0.688 5.009 4.320 0.002 0.000 0.284 103 K C 0.112 176.967 176.600 0.426 0.000 1.051 103 K CA -0.238 56.209 56.287 0.267 0.000 0.923 103 K CB 1.127 33.693 32.500 0.109 0.000 1.046 103 K HN 0.944 nan 8.250 nan 0.000 0.474 104 A N 4.427 127.585 122.820 0.564 0.000 2.388 104 A HA 0.179 4.500 4.320 0.002 0.000 0.257 104 A C -0.499 177.269 177.584 0.308 0.000 1.095 104 A CA -0.315 51.913 52.037 0.318 0.000 0.791 104 A CB 0.139 19.160 19.000 0.035 0.000 1.029 104 A HN 0.978 nan 8.150 nan 0.000 0.489 105 N N -0.301 118.504 118.700 0.175 0.000 2.476 105 N HA 0.333 5.074 4.740 0.002 0.000 0.276 105 N C -0.356 175.207 175.510 0.089 0.000 1.204 105 N CA -0.565 52.569 53.050 0.140 0.000 0.974 105 N CB 1.213 39.757 38.487 0.095 0.000 1.204 105 N HN 0.760 nan 8.380 nan 0.000 0.543 106 C N 1.181 120.528 119.300 0.078 0.000 2.592 106 C HA 0.324 4.785 4.460 0.002 0.000 0.408 106 C C 1.580 176.574 174.990 0.006 0.000 1.436 106 C CA 1.389 60.432 59.018 0.041 0.000 1.595 106 C CB -1.879 25.887 27.740 0.045 0.000 2.487 106 C HN 0.949 nan 8.230 nan 0.000 0.610 107 G N 4.850 113.634 108.800 -0.026 0.000 2.232 107 G HA2 -0.158 3.803 3.960 0.002 0.000 0.226 107 G HA3 -0.158 3.803 3.960 0.002 0.000 0.226 107 G C -0.184 174.675 174.900 -0.068 0.000 0.996 107 G CA 0.214 45.287 45.100 -0.045 0.000 0.626 107 G HN 0.751 nan 8.290 nan 0.000 0.509 108 D N 1.533 121.897 120.400 -0.059 0.000 2.414 108 D HA 0.488 5.129 4.640 0.002 0.000 0.242 108 D C 0.802 176.997 176.300 -0.175 0.000 1.129 108 D CA 1.138 55.086 54.000 -0.088 0.000 0.885 108 D CB 1.490 42.235 40.800 -0.091 0.000 1.198 108 D HN 0.632 nan 8.370 nan 0.000 0.437 109 S N 1.092 116.670 115.700 -0.204 0.000 2.532 109 S HA 0.835 5.306 4.470 0.002 0.000 0.301 109 S C -0.605 173.814 174.600 -0.301 0.000 1.083 109 S CA -0.771 57.208 58.200 -0.370 0.000 1.025 109 S CB 1.169 64.215 63.200 -0.257 0.000 1.056 109 S HN 0.417 nan 8.310 nan 0.000 0.494 110 F N -1.516 118.219 119.950 -0.359 0.000 2.923 110 F HA 0.774 5.302 4.527 0.002 0.000 0.323 110 F C -0.735 174.843 175.800 -0.370 0.000 1.189 110 F CA -1.149 56.632 58.000 -0.364 0.000 0.930 110 F CB 0.787 39.532 39.000 -0.426 0.000 1.414 110 F HN 0.465 nan 8.300 nan 0.000 0.496 111 T N 2.811 117.214 114.554 -0.251 0.000 2.824 111 T HA 0.569 4.920 4.350 0.002 0.000 0.280 111 T C -0.575 173.906 174.700 -0.364 0.000 0.995 111 T CA -0.383 61.438 62.100 -0.464 0.000 1.009 111 T CB 1.253 69.683 68.868 -0.729 0.000 0.955 111 T HN 0.359 nan 8.240 nan 0.000 0.452 112 I N 2.687 122.981 120.570 -0.460 0.000 2.331 112 I HA 0.383 4.554 4.170 0.002 0.000 0.292 112 I C 0.629 176.570 176.117 -0.294 0.000 0.998 112 I CA -1.015 60.030 61.300 -0.426 0.000 1.267 112 I CB 0.916 38.363 38.000 -0.922 0.000 1.386 112 I HN 0.720 nan 8.210 nan 0.000 0.476 113 A N 6.244 129.078 122.820 0.023 0.000 2.666 113 A HA 0.133 4.454 4.320 0.002 0.000 0.312 113 A C 0.425 178.005 177.584 -0.006 0.000 1.471 113 A CA -0.326 51.774 52.037 0.106 0.000 1.134 113 A CB -0.412 18.711 19.000 0.205 0.000 1.129 113 A HN 0.839 nan 8.150 nan 0.000 0.539 114 C N 4.083 123.376 119.300 -0.011 0.000 2.677 114 C HA 0.409 4.870 4.460 0.002 0.000 0.398 114 C C 0.647 175.641 174.990 0.008 0.000 1.378 114 C CA 0.172 59.229 59.018 0.065 0.000 1.543 114 C CB -2.330 25.572 27.740 0.270 0.000 2.356 114 C HN 0.743 nan 8.230 nan 0.000 0.609 115 S N 4.919 120.524 115.700 -0.158 0.000 2.566 115 S HA 0.773 5.244 4.470 0.002 0.000 0.298 115 S C -1.472 172.838 174.600 -0.482 0.000 1.083 115 S CA -0.387 57.712 58.200 -0.167 0.000 0.978 115 S CB 1.406 64.564 63.200 -0.070 0.000 1.073 115 S HN 0.702 nan 8.310 nan 0.000 0.491 116 Y N -0.167 120.182 120.300 0.083 0.000 2.396 116 Y HA 0.533 5.084 4.550 0.002 0.000 0.332 116 Y C 0.820 176.755 175.900 0.058 0.000 1.034 116 Y CA -0.369 57.776 58.100 0.075 0.000 1.057 116 Y CB 1.829 40.334 38.460 0.076 0.000 1.220 116 Y HN 1.021 nan 8.280 nan 0.000 0.440 117 G N 1.555 110.460 108.800 0.176 0.000 2.283 117 G HA2 -0.003 3.958 3.960 0.002 0.000 0.280 117 G HA3 -0.003 3.958 3.960 0.002 0.000 0.280 117 G C 1.062 176.007 174.900 0.075 0.000 1.029 117 G CA 0.929 46.098 45.100 0.115 0.000 0.840 117 G HN 1.995 nan 8.290 nan 0.000 0.505 118 G N -2.808 106.023 108.800 0.053 0.000 2.159 118 G HA2 -0.035 3.926 3.960 0.002 0.000 0.256 118 G HA3 -0.035 3.926 3.960 0.002 0.000 0.256 118 G C 0.263 175.193 174.900 0.049 0.000 0.977 118 G CA 0.883 46.003 45.100 0.033 0.000 0.652 118 G HN 1.651 nan 8.290 nan 0.000 0.531 119 T N 0.354 114.953 114.554 0.075 0.000 2.829 119 T HA 0.553 4.904 4.350 0.002 0.000 0.280 119 T C 0.175 174.934 174.700 0.099 0.000 0.999 119 T CA -0.421 61.730 62.100 0.087 0.000 0.983 119 T CB 2.531 71.460 68.868 0.103 0.000 0.968 119 T HN 0.449 nan 8.240 nan 0.000 0.446 120 V N 5.654 125.620 119.914 0.087 0.000 2.408 120 V HA 0.181 4.302 4.120 0.002 0.000 0.267 120 V C 1.389 177.557 176.094 0.124 0.000 1.047 120 V CA -0.399 61.959 62.300 0.097 0.000 0.937 120 V CB 0.595 32.469 31.823 0.085 0.000 0.999 120 V HN 0.845 nan 8.190 nan 0.000 0.472 121 I N 1.718 122.388 120.570 0.167 0.000 3.854 121 I HA 0.508 4.679 4.170 0.002 0.000 0.312 121 I C 0.595 176.806 176.117 0.157 0.000 1.273 121 I CA 0.638 62.040 61.300 0.169 0.000 1.298 121 I CB 0.098 38.231 38.000 0.221 0.000 1.071 121 I HN 0.611 nan 8.210 nan 0.000 0.428 122 G N 1.398 110.298 108.800 0.167 0.000 2.559 122 G HA2 0.627 4.588 3.960 0.002 0.000 0.291 122 G HA3 0.627 4.588 3.960 0.002 0.000 0.291 122 G C -1.919 173.073 174.900 0.153 0.000 1.424 122 G CA -0.673 44.526 45.100 0.164 0.000 0.786 122 G HN 0.126 nan 8.290 nan 0.000 0.485 123 L N -0.099 121.210 121.223 0.144 0.000 2.409 123 L HA 0.777 5.118 4.340 0.002 0.000 0.262 123 L C -1.161 175.783 176.870 0.124 0.000 0.992 123 L CA -1.120 53.755 54.840 0.058 0.000 0.817 123 L CB 2.594 44.681 42.059 0.046 0.000 1.350 123 L HN 0.853 nan 8.230 nan 0.000 0.411 124 Y N 0.764 121.049 120.300 -0.024 0.000 2.558 124 Y HA 0.748 5.299 4.550 0.002 0.000 0.333 124 Y C -3.185 172.640 175.900 -0.125 0.000 1.125 124 Y CA -2.425 55.639 58.100 -0.059 0.000 1.039 124 Y CB 1.203 39.635 38.460 -0.046 0.000 1.331 124 Y HN 0.239 nan 8.280 nan 0.000 0.456 125 P HA 0.531 nan 4.420 nan 0.000 0.284 125 P C -0.928 176.290 177.300 -0.136 0.000 1.258 125 P CA -0.412 62.603 63.100 -0.142 0.000 0.824 125 P CB 2.699 34.326 31.700 -0.123 0.000 1.038 126 V N -1.366 118.315 119.914 -0.389 0.000 3.182 126 V HA 0.908 5.029 4.120 0.002 0.000 0.308 126 V C -0.745 174.950 176.094 -0.665 0.000 1.240 126 V CA -0.837 61.199 62.300 -0.441 0.000 1.063 126 V CB 1.576 33.105 31.823 -0.490 0.000 1.076 126 V HN 0.755 nan 8.190 nan 0.000 0.446 127 T N -0.293 113.932 114.554 -0.549 0.000 2.909 127 T HA 0.658 5.009 4.350 0.002 0.000 0.299 127 T C -0.599 173.854 174.700 -0.412 0.000 1.073 127 T CA -0.500 61.301 62.100 -0.497 0.000 0.999 127 T CB 1.616 70.313 68.868 -0.284 0.000 1.098 127 T HN 1.206 nan 8.240 nan 0.000 0.477 128 M N 3.702 123.120 119.600 -0.303 0.000 2.143 128 M HA 0.367 4.848 4.480 0.002 0.000 0.348 128 M C -0.198 176.043 176.300 -0.098 0.000 1.375 128 M CA -0.816 54.383 55.300 -0.168 0.000 1.124 128 M CB -0.205 32.360 32.600 -0.058 0.000 1.669 128 M HN 0.468 nan 8.290 nan 0.000 0.469 129 R N 2.718 123.172 120.500 -0.078 0.000 2.560 129 R HA 0.296 4.637 4.340 0.002 0.000 0.270 129 R C 1.346 177.660 176.300 0.023 0.000 1.074 129 R CA 0.408 56.486 56.100 -0.036 0.000 1.140 129 R CB -0.286 29.989 30.300 -0.040 0.000 1.073 129 R HN 0.924 nan 8.270 nan 0.000 0.527 130 S N 0.936 116.648 115.700 0.020 0.000 2.423 130 S HA -0.252 4.219 4.470 0.002 0.000 0.238 130 S C 1.002 175.648 174.600 0.077 0.000 1.028 130 S CA 1.738 59.965 58.200 0.044 0.000 1.000 130 S CB -0.393 62.820 63.200 0.021 0.000 0.797 130 S HN 0.749 nan 8.310 nan 0.000 0.487 131 N N 0.907 119.664 118.700 0.095 0.000 2.268 131 N HA 0.339 5.080 4.740 0.002 0.000 0.204 131 N C 1.034 176.718 175.510 0.291 0.000 1.124 131 N CA 0.364 53.507 53.050 0.155 0.000 0.838 131 N CB -0.346 38.234 38.487 0.155 0.000 0.994 131 N HN 0.610 nan 8.380 nan 0.000 0.489 132 G N -0.675 108.283 108.800 0.264 0.000 2.147 132 G HA2 -0.275 3.686 3.960 0.002 0.000 0.244 132 G HA3 -0.275 3.686 3.960 0.002 0.000 0.244 132 G C 0.060 175.166 174.900 0.342 0.000 1.005 132 G CA 0.691 46.027 45.100 0.394 0.000 0.713 132 G HN 0.863 nan 8.290 nan 0.000 0.515 133 T N -1.759 112.893 114.554 0.163 0.000 2.926 133 T HA 0.836 5.187 4.350 0.002 0.000 0.289 133 T C -0.102 174.583 174.700 -0.025 0.000 1.054 133 T CA -0.453 61.685 62.100 0.063 0.000 1.015 133 T CB 2.782 71.654 68.868 0.006 0.000 1.167 133 T HN 1.382 nan 8.240 nan 0.000 0.526 134 I N -1.375 119.170 120.570 -0.043 0.000 2.686 134 I HA 0.590 4.761 4.170 0.002 0.000 0.295 134 I C -0.745 175.335 176.117 -0.062 0.000 1.114 134 I CA -1.267 59.955 61.300 -0.130 0.000 1.038 134 I CB 2.045 39.873 38.000 -0.288 0.000 1.238 134 I HN 0.867 nan 8.210 nan 0.000 0.420 135 R N 4.013 124.451 120.500 -0.104 0.000 2.235 135 R HA 0.709 5.050 4.340 0.002 0.000 0.338 135 R C -0.081 176.159 176.300 -0.099 0.000 1.087 135 R CA -0.063 55.975 56.100 -0.102 0.000 0.948 135 R CB 0.772 30.987 30.300 -0.142 0.000 1.099 135 R HN 0.954 nan 8.270 nan 0.000 0.483 136 A N 2.631 125.428 122.820 -0.038 0.000 2.336 136 A HA 0.376 4.697 4.320 0.002 0.000 0.291 136 A C -0.259 177.099 177.584 -0.377 0.000 1.266 136 A CA -0.497 51.504 52.037 -0.060 0.000 0.891 136 A CB 0.910 19.953 19.000 0.070 0.000 1.366 136 A HN 0.657 nan 8.150 nan 0.000 0.507 137 S N -1.865 113.415 115.700 -0.700 0.000 2.601 137 S HA 0.387 4.858 4.470 0.002 0.000 0.271 137 S C 0.508 174.956 174.600 -0.254 0.000 1.305 137 S CA -0.403 57.447 58.200 -0.584 0.000 1.022 137 S CB -0.177 62.555 63.200 -0.780 0.000 0.940 137 S HN 0.408 nan 8.310 nan 0.000 0.525 138 F N 2.024 121.927 119.950 -0.079 0.000 2.250 138 F HA 0.053 4.581 4.527 0.001 0.000 0.301 138 F C 1.272 177.101 175.800 0.050 0.000 1.077 138 F CA 0.684 58.690 58.000 0.009 0.000 1.348 138 F CB -0.106 38.889 39.000 -0.007 0.000 1.040 138 F HN 0.429 nan 8.300 nan 0.000 0.509 139 L N -0.010 121.320 121.223 0.179 0.000 2.657 139 L HA 0.464 4.805 4.340 0.002 0.000 0.239 139 L C 1.183 178.183 176.870 0.216 0.000 1.215 139 L CA -0.229 54.739 54.840 0.213 0.000 1.161 139 L CB -0.232 41.931 42.059 0.172 0.000 1.436 139 L HN 0.006 nan 8.230 nan 0.000 0.414 140 A N 1.973 124.901 122.820 0.181 0.000 2.216 140 A HA 0.465 4.786 4.320 0.002 0.000 0.214 140 A C 1.244 178.996 177.584 0.280 0.000 1.160 140 A CA 0.595 52.736 52.037 0.173 0.000 0.725 140 A CB -0.991 17.858 19.000 -0.251 0.000 0.784 140 A HN 1.057 nan 8.150 nan 0.000 0.472 141 G N -2.030 106.871 108.800 0.168 0.000 2.777 141 G HA2 0.372 4.333 3.960 0.002 0.000 0.686 141 G HA3 0.372 4.333 3.960 0.002 0.000 0.686 141 G C 0.047 174.763 174.900 -0.306 0.000 1.177 141 G CA -0.419 44.437 45.100 -0.408 0.000 0.775 141 G HN 1.593 nan 8.290 nan 0.000 0.613 142 A N 1.373 123.808 122.820 -0.641 0.000 2.409 142 A HA 0.516 4.837 4.320 0.002 0.000 0.246 142 A C 1.468 179.062 177.584 0.017 0.000 1.099 142 A CA 0.711 52.676 52.037 -0.121 0.000 0.789 142 A CB 0.018 18.994 19.000 -0.040 0.000 1.053 142 A HN 2.068 nan 8.150 nan 0.000 0.503 143 C N -0.089 119.258 119.300 0.078 0.000 2.634 143 C HA 0.465 4.926 4.460 0.002 0.000 0.417 143 C C 1.804 176.772 174.990 -0.036 0.000 1.334 143 C CA 1.157 60.222 59.018 0.077 0.000 1.829 143 C CB -0.466 27.357 27.740 0.138 0.000 2.665 143 C HN 1.837 nan 8.230 nan 0.000 0.614 144 G N 2.350 111.079 108.800 -0.119 0.000 2.254 144 G HA2 -0.210 3.751 3.960 0.002 0.000 0.225 144 G HA3 -0.210 3.751 3.960 0.002 0.000 0.225 144 G C 0.298 175.112 174.900 -0.143 0.000 1.003 144 G CA 0.174 45.161 45.100 -0.187 0.000 0.622 144 G HN 0.777 nan 8.290 nan 0.000 0.507 145 S N 0.803 116.456 115.700 -0.078 0.000 2.546 145 S HA 0.428 4.899 4.470 0.002 0.000 0.290 145 S C 0.773 175.292 174.600 -0.136 0.000 1.290 145 S CA 0.308 58.450 58.200 -0.097 0.000 1.069 145 S CB 1.343 64.499 63.200 -0.072 0.000 0.846 145 S HN 1.584 nan 8.310 nan 0.000 0.495 146 V N 1.432 121.330 119.914 -0.027 0.000 2.713 146 V HA 0.970 5.091 4.120 0.002 0.000 0.307 146 V C 0.510 176.781 176.094 0.295 0.000 1.052 146 V CA -0.807 61.552 62.300 0.098 0.000 0.967 146 V CB 1.326 33.215 31.823 0.110 0.000 1.019 146 V HN 0.790 nan 8.190 nan 0.000 0.459 147 G N 2.855 111.896 108.800 0.401 0.000 2.415 147 G HA2 0.809 4.770 3.960 0.002 0.000 0.327 147 G HA3 0.809 4.770 3.960 0.002 0.000 0.327 147 G C -1.170 174.000 174.900 0.451 0.000 1.182 147 G CA -0.508 44.853 45.100 0.434 0.000 0.924 147 G HN 1.536 nan 8.290 nan 0.000 0.470 148 F N 0.649 120.781 119.950 0.302 0.000 2.877 148 F HA 0.768 5.296 4.527 0.002 0.000 0.319 148 F C -1.161 174.811 175.800 0.286 0.000 1.174 148 F CA -1.346 56.791 58.000 0.227 0.000 0.903 148 F CB 1.479 40.428 39.000 -0.085 0.000 1.357 148 F HN 0.702 nan 8.300 nan 0.000 0.472 149 N N -0.093 118.781 118.700 0.289 0.000 3.277 149 N HA 0.564 5.305 4.740 0.002 0.000 0.278 149 N C -2.366 173.277 175.510 0.222 0.000 1.544 149 N CA -0.677 52.468 53.050 0.159 0.000 0.869 149 N CB 1.573 40.200 38.487 0.234 0.000 1.584 149 N HN 0.678 nan 8.380 nan 0.000 0.564 150 I N -0.024 120.633 120.570 0.145 0.000 2.466 150 I HA 0.414 4.585 4.170 0.002 0.000 0.289 150 I C -0.771 175.389 176.117 0.072 0.000 1.026 150 I CA -0.382 60.973 61.300 0.091 0.000 1.078 150 I CB 1.208 39.263 38.000 0.092 0.000 1.249 150 I HN 0.617 nan 8.210 nan 0.000 0.429 151 E N 5.676 125.904 120.200 0.047 0.000 2.265 151 E HA 0.345 4.696 4.350 0.002 0.000 0.262 151 E C -0.849 175.766 176.600 0.026 0.000 0.889 151 E CA -0.750 55.679 56.400 0.049 0.000 0.789 151 E CB 1.668 31.407 29.700 0.065 0.000 1.221 151 E HN 0.379 nan 8.360 nan 0.000 0.414 152 K N 1.439 121.856 120.400 0.028 0.000 3.148 152 K HA -0.282 4.039 4.320 0.002 0.000 0.267 152 K C 0.668 177.270 176.600 0.003 0.000 0.996 152 K CA 0.598 56.895 56.287 0.016 0.000 0.737 152 K CB -1.563 30.946 32.500 0.014 0.000 1.308 152 K HN 1.095 nan 8.250 nan 0.000 0.470 153 G N -1.661 107.142 108.800 0.005 0.000 2.184 153 G HA2 -0.320 3.641 3.960 0.002 0.000 0.264 153 G HA3 -0.320 3.641 3.960 0.002 0.000 0.264 153 G C 0.150 175.040 174.900 -0.016 0.000 0.975 153 G CA 0.195 45.292 45.100 -0.004 0.000 0.642 153 G HN 0.306 nan 8.290 nan 0.000 0.536 154 V N 0.900 120.801 119.914 -0.021 0.000 2.513 154 V HA 0.605 4.726 4.120 0.002 0.000 0.299 154 V C 0.659 176.717 176.094 -0.060 0.000 1.035 154 V CA -0.909 61.365 62.300 -0.042 0.000 0.889 154 V CB 2.016 33.805 31.823 -0.058 0.000 0.988 154 V HN 0.226 nan 8.190 nan 0.000 0.440 155 V N 4.832 124.688 119.914 -0.097 0.000 2.455 155 V HA 0.273 4.394 4.120 0.002 0.000 0.273 155 V C 0.180 176.068 176.094 -0.343 0.000 1.045 155 V CA -0.476 61.681 62.300 -0.240 0.000 0.976 155 V CB 0.830 32.404 31.823 -0.414 0.000 0.993 155 V HN 0.831 nan 8.190 nan 0.000 0.475 156 N N 4.602 123.096 118.700 -0.343 0.000 2.437 156 N HA 0.430 5.171 4.740 0.002 0.000 0.259 156 N C -0.988 174.143 175.510 -0.632 0.000 0.983 156 N CA -0.239 52.528 53.050 -0.472 0.000 0.937 156 N CB 1.441 39.602 38.487 -0.542 0.000 1.122 156 N HN 0.416 nan 8.380 nan 0.000 0.499 157 F N 2.095 121.905 119.950 -0.234 0.000 2.385 157 F HA 0.350 4.878 4.527 0.002 0.000 0.360 157 F C 0.910 176.499 175.800 -0.350 0.000 1.122 157 F CA -0.720 57.184 58.000 -0.161 0.000 1.090 157 F CB 0.456 39.422 39.000 -0.058 0.000 1.150 157 F HN 0.433 nan 8.300 nan 0.000 0.472 158 F N 1.357 121.289 119.950 -0.030 0.000 2.602 158 F HA 0.190 4.718 4.527 0.002 0.000 0.284 158 F C 0.086 175.858 175.800 -0.048 0.000 1.111 158 F CA -0.401 57.499 58.000 -0.167 0.000 1.405 158 F CB -0.005 38.612 39.000 -0.638 0.000 1.121 158 F HN 0.346 nan 8.300 nan 0.000 0.603 159 Y N 0.233 120.500 120.300 -0.055 0.000 2.615 159 Y HA 0.656 5.207 4.550 0.002 0.000 0.341 159 Y C -1.341 174.551 175.900 -0.014 0.000 1.089 159 Y CA -1.981 56.123 58.100 0.007 0.000 1.049 159 Y CB 1.933 40.350 38.460 -0.073 0.000 1.296 159 Y HN -0.148 nan 8.280 nan 0.000 0.470 160 M N 4.202 123.311 119.600 -0.818 0.000 2.277 160 M HA 0.333 4.814 4.480 0.002 0.000 0.282 160 M C -1.977 173.776 176.300 -0.912 0.000 1.074 160 M CA -0.579 54.321 55.300 -0.667 0.000 0.954 160 M CB 1.120 33.480 32.600 -0.400 0.000 1.672 160 M HN 0.835 nan 8.290 nan 0.000 0.471 161 H N 4.635 123.387 119.070 -0.530 0.000 2.964 161 H HA 0.147 4.703 4.556 0.002 0.000 0.328 161 H C 0.136 175.336 175.328 -0.213 0.000 1.030 161 H CA 0.963 56.901 56.048 -0.183 0.000 1.445 161 H CB 0.474 30.251 29.762 0.025 0.000 1.449 161 H HN 0.665 nan 8.280 nan 0.000 0.581 162 H N 2.218 121.400 119.070 0.186 0.000 2.348 162 H HA 0.092 4.649 4.556 0.002 0.000 0.233 162 H C -0.125 175.406 175.328 0.339 0.000 0.889 162 H CA 0.301 56.508 56.048 0.266 0.000 1.034 162 H CB 1.061 30.941 29.762 0.197 0.000 1.393 162 H HN 0.376 nan 8.280 nan 0.000 0.422 163 L N -0.337 121.125 121.223 0.397 0.000 2.434 163 L HA 0.499 4.840 4.340 0.002 0.000 0.260 163 L C -0.438 176.480 176.870 0.079 0.000 0.983 163 L CA -1.009 53.956 54.840 0.209 0.000 0.820 163 L CB 2.505 44.669 42.059 0.177 0.000 1.361 163 L HN -0.040 nan 8.230 nan 0.000 0.410 164 E N 2.231 122.389 120.200 -0.070 0.000 2.204 164 E HA 0.702 5.053 4.350 0.002 0.000 0.276 164 E C -1.567 174.870 176.600 -0.272 0.000 0.974 164 E CA -0.662 55.509 56.400 -0.382 0.000 0.815 164 E CB 1.576 31.105 29.700 -0.285 0.000 1.119 164 E HN 0.773 nan 8.360 nan 0.000 0.393 165 L N 3.938 124.951 121.223 -0.349 0.000 2.279 165 L HA 0.576 4.917 4.340 0.002 0.000 0.262 165 L C -2.108 174.668 176.870 -0.157 0.000 1.019 165 L CA -2.374 52.349 54.840 -0.195 0.000 0.823 165 L CB 2.257 44.210 42.059 -0.176 0.000 1.358 165 L HN 0.584 nan 8.230 nan 0.000 0.432 166 P HA 0.099 nan 4.420 nan 0.000 0.274 166 P C -0.891 176.401 177.300 -0.013 0.000 1.246 166 P CA -0.039 63.049 63.100 -0.019 0.000 0.795 166 P CB 0.487 32.187 31.700 -0.000 0.000 1.006 167 N N -0.267 118.480 118.700 0.078 0.000 2.776 167 N HA -0.223 4.518 4.740 0.002 0.000 0.249 167 N C 0.626 176.030 175.510 -0.176 0.000 1.111 167 N CA 1.156 54.240 53.050 0.058 0.000 0.711 167 N CB -2.106 36.385 38.487 0.008 0.000 1.065 167 N HN 0.762 nan 8.380 nan 0.000 0.556 168 A N -1.655 121.038 122.820 -0.211 0.000 2.979 168 A HA -0.264 4.057 4.320 0.002 0.000 0.260 168 A C 0.478 178.001 177.584 -0.103 0.000 1.282 168 A CA 1.351 53.191 52.037 -0.328 0.000 0.971 168 A CB -1.857 16.608 19.000 -0.891 0.000 1.124 168 A HN 0.425 nan 8.150 nan 0.000 0.826 169 L N 0.581 121.718 121.223 -0.143 0.000 2.371 169 L HA 0.510 4.851 4.340 0.002 0.000 0.272 169 L C 0.827 177.588 176.870 -0.182 0.000 1.124 169 L CA -0.161 54.625 54.840 -0.089 0.000 0.816 169 L CB 0.655 42.652 42.059 -0.102 0.000 1.129 169 L HN 0.512 nan 8.230 nan 0.000 0.448 170 H N 0.540 119.599 119.070 -0.019 0.000 2.977 170 H HA 0.495 5.052 4.556 0.002 0.000 0.350 170 H C -1.029 174.386 175.328 0.145 0.000 1.238 170 H CA -0.518 55.566 56.048 0.060 0.000 1.124 170 H CB 2.673 32.502 29.762 0.112 0.000 1.866 170 H HN 0.462 nan 8.280 nan 0.000 0.550 171 T N -0.633 114.166 114.554 0.410 0.000 2.769 171 T HA 0.600 4.951 4.350 0.002 0.000 0.306 171 T C -0.621 174.441 174.700 0.603 0.000 1.400 171 T CA 0.202 62.594 62.100 0.486 0.000 1.007 171 T CB 2.046 71.014 68.868 0.167 0.000 1.392 171 T HN 0.929 nan 8.240 nan 0.000 0.500 172 G N 0.684 109.827 108.800 0.572 0.000 2.474 172 G HA2 0.592 4.553 3.960 0.002 0.000 0.234 172 G HA3 0.592 4.553 3.960 0.002 0.000 0.234 172 G C -0.504 174.328 174.900 -0.113 0.000 1.204 172 G CA 0.337 45.516 45.100 0.132 0.000 0.939 172 G HN 1.186 nan 8.290 nan 0.000 0.491 173 T N -1.342 113.022 114.554 -0.315 0.000 2.883 173 T HA 0.665 5.016 4.350 0.002 0.000 0.284 173 T C -0.522 174.139 174.700 -0.066 0.000 1.041 173 T CA 0.176 62.061 62.100 -0.359 0.000 1.007 173 T CB 1.975 70.414 68.868 -0.714 0.000 1.220 173 T HN 0.817 nan 8.240 nan 0.000 0.552 174 D N 0.044 120.328 120.400 -0.194 0.000 2.478 174 D HA 0.166 4.807 4.640 0.002 0.000 0.269 174 D C 0.999 177.126 176.300 -0.288 0.000 1.232 174 D CA -1.074 52.858 54.000 -0.115 0.000 1.059 174 D CB 0.173 40.867 40.800 -0.176 0.000 1.104 174 D HN 0.300 nan 8.370 nan 0.000 0.566 175 L N -0.503 120.442 121.223 -0.463 0.000 2.627 175 L HA 0.090 4.431 4.340 0.002 0.000 0.233 175 L C 1.431 177.919 176.870 -0.637 0.000 1.144 175 L CA 0.499 54.814 54.840 -0.874 0.000 0.892 175 L CB -0.704 40.164 42.059 -1.985 0.000 1.039 175 L HN 0.407 nan 8.230 nan 0.000 0.442 176 M N -1.433 117.985 119.600 -0.304 0.000 2.441 176 M HA 0.220 4.701 4.480 0.002 0.000 0.244 176 M C 1.474 177.707 176.300 -0.112 0.000 1.122 176 M CA 0.675 55.909 55.300 -0.110 0.000 1.041 176 M CB 0.198 32.771 32.600 -0.044 0.000 1.438 176 M HN 0.336 nan 8.290 nan 0.000 0.484 177 G N 1.382 110.069 108.800 -0.187 0.000 2.176 177 G HA2 -0.227 3.734 3.960 0.002 0.000 0.232 177 G HA3 -0.227 3.734 3.960 0.002 0.000 0.232 177 G C 0.043 174.806 174.900 -0.228 0.000 0.986 177 G CA 0.206 45.188 45.100 -0.197 0.000 0.643 177 G HN 0.513 nan 8.290 nan 0.000 0.522 178 E N 0.166 120.238 120.200 -0.214 0.000 2.229 178 E HA 0.551 4.902 4.350 0.002 0.000 0.283 178 E C -0.190 176.261 176.600 -0.248 0.000 1.030 178 E CA -0.913 55.385 56.400 -0.171 0.000 0.836 178 E CB 0.267 29.879 29.700 -0.146 0.000 1.068 178 E HN 0.120 nan 8.360 nan 0.000 0.401 179 F N 3.190 123.043 119.950 -0.160 0.000 2.506 179 F HA 0.106 4.634 4.527 0.002 0.000 0.351 179 F C 0.157 175.926 175.800 -0.052 0.000 1.136 179 F CA 0.202 58.159 58.000 -0.072 0.000 1.298 179 F CB 0.458 39.463 39.000 0.009 0.000 1.145 179 F HN 0.490 nan 8.300 nan 0.000 0.593 180 Y N 0.306 120.830 120.300 0.373 0.000 2.307 180 Y HA 0.378 4.929 4.550 0.002 0.000 0.324 180 Y C 1.117 177.258 175.900 0.401 0.000 1.238 180 Y CA -0.084 58.214 58.100 0.329 0.000 1.280 180 Y CB 1.183 39.855 38.460 0.353 0.000 1.248 180 Y HN 0.767 nan 8.280 nan 0.000 0.508 181 G N 1.139 110.164 108.800 0.376 0.000 2.269 181 G HA2 -0.188 3.773 3.960 0.002 0.000 0.277 181 G HA3 -0.188 3.773 3.960 0.002 0.000 0.277 181 G C 1.159 175.854 174.900 -0.342 0.000 1.008 181 G CA 0.804 45.945 45.100 0.069 0.000 0.774 181 G HN 1.820 nan 8.290 nan 0.000 0.511 182 G N -2.375 106.371 108.800 -0.091 0.000 2.180 182 G HA2 -0.331 3.629 3.960 0.002 0.000 0.263 182 G HA3 -0.331 3.629 3.960 0.002 0.000 0.263 182 G C 0.556 175.295 174.900 -0.268 0.000 0.989 182 G CA 1.079 46.084 45.100 -0.158 0.000 0.692 182 G HN 1.219 nan 8.290 nan 0.000 0.526 183 Y N -0.830 119.430 120.300 -0.068 0.000 2.258 183 Y HA 0.438 4.989 4.550 0.002 0.000 0.345 183 Y C 1.132 176.535 175.900 -0.827 0.000 1.303 183 Y CA 0.021 57.947 58.100 -0.289 0.000 1.537 183 Y CB 0.664 39.027 38.460 -0.161 0.000 1.383 183 Y HN 0.582 nan 8.280 nan 0.000 0.606 184 V N -2.017 117.504 119.914 -0.655 0.000 3.078 184 V HA 0.419 4.540 4.120 0.002 0.000 0.311 184 V C -1.018 174.740 176.094 -0.560 0.000 1.138 184 V CA -1.284 60.529 62.300 -0.812 0.000 1.007 184 V CB 2.046 33.723 31.823 -0.243 0.000 1.045 184 V HN 0.746 nan 8.190 nan 0.000 0.432 185 D N 0.559 120.834 120.400 -0.209 0.000 2.801 185 D HA 0.260 4.901 4.640 0.002 0.000 0.232 185 D C -0.095 176.348 176.300 0.240 0.000 1.128 185 D CA 0.138 54.260 54.000 0.203 0.000 1.003 185 D CB -0.213 40.858 40.800 0.452 0.000 1.110 185 D HN 0.809 nan 8.370 nan 0.000 0.477 186 E N 0.315 120.585 120.200 0.117 0.000 2.256 186 E HA 0.168 4.519 4.350 0.002 0.000 0.268 186 E C -0.702 175.930 176.600 0.053 0.000 0.877 186 E CA -0.683 55.787 56.400 0.117 0.000 0.757 186 E CB 1.752 31.513 29.700 0.102 0.000 1.183 186 E HN 0.180 nan 8.360 nan 0.000 0.418 187 E N 2.208 122.430 120.200 0.037 0.000 1.842 187 E HA 0.143 4.494 4.350 0.002 0.000 0.278 187 E C -0.743 175.862 176.600 0.009 0.000 1.171 187 E CA 0.007 56.413 56.400 0.010 0.000 1.127 187 E CB 0.331 30.029 29.700 -0.005 0.000 1.100 187 E HN 0.070 nan 8.360 nan 0.000 0.456 188 V N 0.980 120.903 119.914 0.015 0.000 3.130 188 V HA 0.476 4.597 4.120 0.002 0.000 0.310 188 V C -0.232 175.872 176.094 0.016 0.000 1.158 188 V CA -1.154 61.154 62.300 0.013 0.000 1.029 188 V CB 2.122 33.955 31.823 0.017 0.000 1.057 188 V HN 0.513 nan 8.190 nan 0.000 0.436 189 A N 2.279 125.108 122.820 0.014 0.000 2.520 189 A HA 0.566 4.887 4.320 0.002 0.000 0.245 189 A C -0.190 177.412 177.584 0.030 0.000 1.072 189 A CA 0.236 52.285 52.037 0.019 0.000 0.761 189 A CB -0.006 19.002 19.000 0.014 0.000 1.004 189 A HN 0.782 nan 8.150 nan 0.000 0.499 190 Q N 1.014 120.844 119.800 0.050 0.000 2.379 190 Q HA 0.353 4.694 4.340 0.002 0.000 0.278 190 Q C -0.714 175.345 176.000 0.098 0.000 1.068 190 Q CA -1.085 54.765 55.803 0.078 0.000 0.816 190 Q CB 2.132 30.954 28.738 0.140 0.000 1.387 190 Q HN 0.716 nan 8.270 nan 0.000 0.413 191 R N 1.298 121.842 120.500 0.073 0.000 2.347 191 R HA 0.249 4.590 4.340 0.002 0.000 0.304 191 R C -1.043 175.347 176.300 0.150 0.000 1.072 191 R CA -0.026 56.115 56.100 0.069 0.000 0.980 191 R CB 0.714 31.023 30.300 0.015 0.000 0.986 191 R HN 0.401 nan 8.270 nan 0.000 0.448 192 V N 8.079 128.083 119.914 0.150 0.000 2.257 192 V HA 0.211 4.332 4.120 0.002 0.000 0.269 192 V C -1.808 174.360 176.094 0.122 0.000 1.040 192 V CA -1.632 60.795 62.300 0.212 0.000 0.813 192 V CB 1.026 32.935 31.823 0.145 0.000 1.065 192 V HN 0.683 nan 8.190 nan 0.000 0.457 193 P HA 0.118 nan 4.420 nan 0.000 0.271 193 P C -2.498 174.831 177.300 0.048 0.000 1.233 193 P CA -0.624 62.510 63.100 0.056 0.000 0.795 193 P CB -0.241 31.485 31.700 0.044 0.000 0.936 194 P HA 0.002 nan 4.420 nan 0.000 0.266 194 P C -0.549 176.747 177.300 -0.007 0.000 1.195 194 P CA 0.450 63.548 63.100 -0.003 0.000 0.768 194 P CB 0.224 31.912 31.700 -0.020 0.000 0.838 195 D N 2.550 122.933 120.400 -0.028 0.000 2.485 195 D HA 0.122 4.763 4.640 0.002 0.000 0.221 195 D C -0.528 175.720 176.300 -0.087 0.000 1.112 195 D CA -0.331 53.643 54.000 -0.043 0.000 0.911 195 D CB -0.587 40.184 40.800 -0.047 0.000 1.019 195 D HN 0.260 nan 8.370 nan 0.000 0.516 196 N N 2.217 120.864 118.700 -0.088 0.000 2.503 196 N HA 0.213 4.954 4.740 0.002 0.000 0.267 196 N C 0.090 175.491 175.510 -0.181 0.000 1.214 196 N CA -0.521 52.440 53.050 -0.148 0.000 0.959 196 N CB 1.444 39.877 38.487 -0.091 0.000 1.142 196 N HN 0.286 nan 8.380 nan 0.000 0.455 197 L N 1.526 122.544 121.223 -0.342 0.000 2.426 197 L HA 0.128 4.469 4.340 0.002 0.000 0.271 197 L C -0.174 176.634 176.870 -0.103 0.000 1.169 197 L CA -0.588 54.064 54.840 -0.313 0.000 0.836 197 L CB 0.652 42.323 42.059 -0.647 0.000 1.112 197 L HN 0.297 nan 8.230 nan 0.000 0.465 198 V N 3.406 123.302 119.914 -0.030 0.000 2.356 198 V HA -0.002 4.119 4.120 0.002 0.000 0.258 198 V C 1.220 177.389 176.094 0.125 0.000 1.065 198 V CA -0.000 62.326 62.300 0.044 0.000 0.935 198 V CB 0.511 32.335 31.823 0.001 0.000 1.061 198 V HN 0.936 nan 8.190 nan 0.000 0.484 199 T N 3.691 118.380 114.554 0.225 0.000 2.580 199 T HA -0.229 4.122 4.350 0.002 0.000 0.265 199 T C 1.877 176.691 174.700 0.191 0.000 1.063 199 T CA 2.158 64.415 62.100 0.263 0.000 1.170 199 T CB -0.293 68.772 68.868 0.329 0.000 0.863 199 T HN 0.744 nan 8.240 nan 0.000 0.418 200 N N 1.651 120.432 118.700 0.135 0.000 2.132 200 N HA -0.137 4.604 4.740 0.002 0.000 0.191 200 N C 1.651 177.228 175.510 0.112 0.000 1.015 200 N CA 1.217 54.312 53.050 0.075 0.000 0.864 200 N CB -0.474 37.965 38.487 -0.079 0.000 1.006 200 N HN 0.393 nan 8.380 nan 0.000 0.430 201 N N 1.134 119.890 118.700 0.093 0.000 2.250 201 N HA 0.056 4.797 4.740 0.002 0.000 0.181 201 N C 1.981 177.591 175.510 0.166 0.000 1.017 201 N CA 0.320 53.431 53.050 0.100 0.000 0.866 201 N CB -0.253 38.257 38.487 0.039 0.000 0.985 201 N HN 0.302 nan 8.380 nan 0.000 0.429 202 I N 0.351 121.019 120.570 0.163 0.000 2.179 202 I HA -0.228 3.943 4.170 0.002 0.000 0.242 202 I C 2.001 178.294 176.117 0.294 0.000 1.088 202 I CA 0.781 62.230 61.300 0.248 0.000 1.357 202 I CB -0.396 37.679 38.000 0.125 0.000 1.051 202 I HN -0.100 nan 8.210 nan 0.000 0.409 203 V N 1.245 121.271 119.914 0.186 0.000 2.324 203 V HA -0.363 3.758 4.120 0.002 0.000 0.250 203 V C 2.724 178.910 176.094 0.153 0.000 1.060 203 V CA 2.217 64.583 62.300 0.111 0.000 1.042 203 V CB -1.136 30.805 31.823 0.197 0.000 0.650 203 V HN 0.544 nan 8.190 nan 0.000 0.450 204 A N -1.268 121.712 122.820 0.266 0.000 1.930 204 A HA -0.256 4.065 4.320 0.002 0.000 0.217 204 A C 1.931 179.664 177.584 0.248 0.000 1.175 204 A CA 1.722 53.943 52.037 0.308 0.000 0.627 204 A CB -0.818 18.323 19.000 0.235 0.000 0.815 204 A HN 0.749 nan 8.150 nan 0.000 0.443 205 W N 0.754 122.082 121.300 0.046 0.000 2.381 205 W HA -0.113 4.548 4.660 0.001 0.000 0.301 205 W C 1.675 178.186 176.519 -0.013 0.000 1.205 205 W CA 1.669 59.013 57.345 -0.002 0.000 1.285 205 W CB -0.357 29.133 29.460 0.049 0.000 1.133 205 W HN 0.245 nan 8.180 nan 0.000 0.521 206 L N -0.690 120.512 121.223 -0.034 0.000 2.017 206 L HA -0.277 4.064 4.340 0.002 0.000 0.208 206 L C 2.426 179.227 176.870 -0.115 0.000 1.073 206 L CA 1.427 56.143 54.840 -0.206 0.000 0.745 206 L CB -1.321 40.679 42.059 -0.099 0.000 0.894 206 L HN -0.046 nan 8.230 nan 0.000 0.432 207 Y N 0.159 120.442 120.300 -0.027 0.000 2.207 207 Y HA -0.248 4.303 4.550 0.001 0.000 0.287 207 Y C 2.647 178.461 175.900 -0.144 0.000 1.156 207 Y CA 1.016 59.094 58.100 -0.036 0.000 1.182 207 Y CB -0.892 37.571 38.460 0.006 0.000 0.979 207 Y HN 0.139 nan 8.280 nan 0.000 0.521 208 A N -0.288 122.429 122.820 -0.171 0.000 1.972 208 A HA -0.101 4.220 4.320 0.002 0.000 0.219 208 A C 2.443 179.787 177.584 -0.399 0.000 1.169 208 A CA 1.711 53.333 52.037 -0.691 0.000 0.635 208 A CB -1.060 17.261 19.000 -1.132 0.000 0.810 208 A HN 0.399 nan 8.150 nan 0.000 0.446 209 A N 0.164 122.817 122.820 -0.278 0.000 1.854 209 A HA -0.002 4.319 4.320 0.002 0.000 0.214 209 A C 2.064 179.676 177.584 0.047 0.000 1.192 209 A CA 1.301 53.261 52.037 -0.129 0.000 0.611 209 A CB -0.638 18.256 19.000 -0.177 0.000 0.832 209 A HN 0.451 nan 8.150 nan 0.000 0.442 210 I N 0.008 120.623 120.570 0.075 0.000 2.145 210 I HA -0.325 3.846 4.170 0.002 0.000 0.244 210 I C 2.222 178.376 176.117 0.062 0.000 1.075 210 I CA 1.718 63.048 61.300 0.049 0.000 1.332 210 I CB -0.407 37.636 38.000 0.072 0.000 1.033 210 I HN 0.308 nan 8.210 nan 0.000 0.410 211 I N -0.354 120.273 120.570 0.096 0.000 2.546 211 I HA -0.228 3.943 4.170 0.002 0.000 0.255 211 I C 2.634 178.852 176.117 0.168 0.000 1.163 211 I CA 0.956 62.339 61.300 0.138 0.000 1.457 211 I CB -0.337 37.787 38.000 0.207 0.000 1.092 211 I HN 0.181 nan 8.210 nan 0.000 0.434 212 S N 0.276 116.083 115.700 0.178 0.000 2.442 212 S HA -0.037 4.434 4.470 0.002 0.000 0.236 212 S C 1.201 175.866 174.600 0.109 0.000 1.007 212 S CA 0.301 58.616 58.200 0.192 0.000 0.965 212 S CB -0.218 63.090 63.200 0.180 0.000 0.773 212 S HN 0.105 nan 8.310 nan 0.000 0.504 220 Q N 1.350 121.076 119.800 -0.124 0.000 2.333 220 Q HA 0.517 4.858 4.340 0.002 0.000 0.268 220 Q C -2.566 173.285 176.000 -0.248 0.000 1.007 220 Q CA -1.891 53.799 55.803 -0.190 0.000 0.810 220 Q CB 1.657 30.297 28.738 -0.164 0.000 1.264 220 Q HN 0.522 nan 8.270 nan 0.000 0.452 221 P HA -0.050 nan 4.420 nan 0.000 0.267 221 P C 0.091 177.096 177.300 -0.491 0.000 1.201 221 P CA 0.096 62.888 63.100 -0.512 0.000 0.775 221 P CB 0.730 31.867 31.700 -0.938 0.000 0.854 222 K N 1.186 121.403 120.400 -0.305 0.000 2.360 222 K HA -0.116 4.205 4.320 0.002 0.000 0.201 222 K C 1.310 177.880 176.600 -0.050 0.000 1.046 222 K CA 1.375 57.589 56.287 -0.122 0.000 0.940 222 K CB -0.102 32.422 32.500 0.040 0.000 0.748 222 K HN 0.719 nan 8.250 nan 0.000 0.465 223 W N -0.261 121.003 121.300 -0.061 0.000 2.865 223 W HA 0.263 4.924 4.660 0.001 0.000 0.300 223 W C 0.015 176.465 176.519 -0.114 0.000 1.096 223 W CA -0.722 56.566 57.345 -0.094 0.000 1.524 223 W CB -0.412 28.978 29.460 -0.117 0.000 0.991 223 W HN -0.195 nan 8.180 nan 0.000 0.571 224 L N 3.832 124.507 121.223 -0.912 0.000 2.678 224 L HA -0.021 4.320 4.340 0.002 0.000 0.285 224 L C -0.069 176.671 176.870 -0.216 0.000 1.233 224 L CA 0.455 54.924 54.840 -0.619 0.000 0.920 224 L CB 0.053 41.639 42.059 -0.788 0.000 1.176 224 L HN -0.035 nan 8.230 nan 0.000 0.495 225 E N 1.868 122.020 120.200 -0.080 0.000 2.197 225 E HA 0.207 4.558 4.350 0.002 0.000 0.281 225 E C 0.715 177.263 176.600 -0.087 0.000 0.995 225 E CA 0.375 56.735 56.400 -0.067 0.000 0.808 225 E CB 1.444 31.121 29.700 -0.038 0.000 1.093 225 E HN 0.596 nan 8.360 nan 0.000 0.394 226 S N 2.372 118.022 115.700 -0.083 0.000 2.603 226 S HA 0.066 4.537 4.470 0.002 0.000 0.220 226 S C 0.348 174.908 174.600 -0.067 0.000 0.967 226 S CA 0.016 58.169 58.200 -0.078 0.000 0.920 226 S CB 0.076 63.233 63.200 -0.072 0.000 0.773 226 S HN 0.446 nan 8.310 nan 0.000 0.529 227 T N 1.926 116.439 114.554 -0.067 0.000 2.936 227 T HA 0.588 4.939 4.350 0.002 0.000 0.282 227 T C -0.142 174.517 174.700 -0.069 0.000 1.003 227 T CA -0.395 61.666 62.100 -0.064 0.000 1.005 227 T CB 1.637 70.465 68.868 -0.066 0.000 1.097 227 T HN 0.465 nan 8.240 nan 0.000 0.532 228 T N -1.462 113.053 114.554 -0.065 0.000 2.907 228 T HA 0.774 5.125 4.350 0.002 0.000 0.292 228 T C -0.763 173.896 174.700 -0.068 0.000 1.043 228 T CA -0.711 61.348 62.100 -0.069 0.000 1.003 228 T CB 1.209 70.042 68.868 -0.059 0.000 1.084 228 T HN 0.332 nan 8.240 nan 0.000 0.483 229 V N 1.392 121.263 119.914 -0.073 0.000 2.864 229 V HA 0.724 4.845 4.120 0.002 0.000 0.314 229 V C 0.554 176.622 176.094 -0.044 0.000 1.073 229 V CA -1.035 61.233 62.300 -0.055 0.000 0.956 229 V CB 1.959 33.759 31.823 -0.038 0.000 1.023 229 V HN 1.158 nan 8.190 nan 0.000 0.435 230 S N 1.378 117.070 115.700 -0.014 0.000 2.617 230 S HA 0.404 4.875 4.470 0.002 0.000 0.269 230 S C 1.031 175.642 174.600 0.017 0.000 1.292 230 S CA -0.378 57.820 58.200 -0.003 0.000 1.010 230 S CB 0.551 63.760 63.200 0.014 0.000 0.944 230 S HN 0.515 nan 8.310 nan 0.000 0.536 231 I N 2.379 122.953 120.570 0.007 0.000 2.202 231 I HA -0.092 4.079 4.170 0.002 0.000 0.242 231 I C 2.151 178.343 176.117 0.124 0.000 1.091 231 I CA 1.260 62.577 61.300 0.028 0.000 1.368 231 I CB -0.288 37.742 38.000 0.051 0.000 1.058 231 I HN 0.650 nan 8.210 nan 0.000 0.410 232 E N 0.439 120.701 120.200 0.102 0.000 2.268 232 E HA -0.200 4.151 4.350 0.002 0.000 0.195 232 E C 1.539 178.207 176.600 0.115 0.000 0.995 232 E CA 0.800 57.266 56.400 0.110 0.000 0.836 232 E CB -0.150 29.596 29.700 0.077 0.000 0.763 232 E HN 0.339 nan 8.360 nan 0.000 0.491 233 D N -1.006 119.456 120.400 0.103 0.000 2.123 233 D HA -0.134 4.507 4.640 0.002 0.000 0.200 233 D C 1.510 177.893 176.300 0.138 0.000 0.976 233 D CA 0.685 54.740 54.000 0.090 0.000 0.831 233 D CB -0.091 40.738 40.800 0.049 0.000 0.974 233 D HN 0.189 nan 8.370 nan 0.000 0.469 234 Y N 1.508 121.833 120.300 0.040 0.000 2.163 234 Y HA -0.151 4.400 4.550 0.002 0.000 0.288 234 Y C 1.736 177.737 175.900 0.167 0.000 1.136 234 Y CA 1.507 59.658 58.100 0.086 0.000 1.147 234 Y CB -0.389 38.065 38.460 -0.009 0.000 0.987 234 Y HN -0.066 nan 8.280 nan 0.000 0.509 235 N N 0.510 119.454 118.700 0.407 0.000 2.364 235 N HA -0.171 4.570 4.740 0.002 0.000 0.183 235 N C 1.852 177.447 175.510 0.141 0.000 1.022 235 N CA 1.204 54.430 53.050 0.295 0.000 0.883 235 N CB -0.416 38.222 38.487 0.251 0.000 0.965 235 N HN 0.313 nan 8.380 nan 0.000 0.438 236 R N 0.088 120.666 120.500 0.130 0.000 2.070 236 R HA -0.117 4.224 4.340 0.002 0.000 0.233 236 R C 1.846 178.194 176.300 0.081 0.000 1.137 236 R CA 1.281 57.438 56.100 0.094 0.000 0.945 236 R CB -0.806 29.553 30.300 0.098 0.000 0.845 236 R HN 0.372 nan 8.270 nan 0.000 0.430 237 W N 0.468 121.693 121.300 -0.126 0.000 2.699 237 W HA 0.121 4.782 4.660 0.001 0.000 0.249 237 W C 1.505 177.902 176.519 -0.203 0.000 1.280 237 W CA 0.989 58.226 57.345 -0.180 0.000 1.345 237 W CB -0.102 29.196 29.460 -0.271 0.000 1.128 237 W HN 0.231 nan 8.180 nan 0.000 0.642 238 A N 0.160 122.832 122.820 -0.248 0.000 1.855 238 A HA -0.154 4.167 4.320 0.002 0.000 0.213 238 A C 2.104 179.583 177.584 -0.175 0.000 1.195 238 A CA 1.916 53.784 52.037 -0.281 0.000 0.610 238 A CB -1.398 17.611 19.000 0.016 0.000 0.837 238 A HN 0.300 nan 8.150 nan 0.000 0.444 239 S N -0.675 114.977 115.700 -0.080 0.000 2.571 239 S HA -0.103 4.368 4.470 0.002 0.000 0.245 239 S C 0.137 174.682 174.600 -0.093 0.000 0.976 239 S CA 1.528 59.696 58.200 -0.053 0.000 0.954 239 S CB -0.402 62.792 63.200 -0.011 0.000 0.756 239 S HN 0.525 nan 8.310 nan 0.000 0.535 240 D N 0.253 120.549 120.400 -0.174 0.000 2.837 240 D HA 0.338 4.979 4.640 0.002 0.000 0.340 240 D C 0.064 176.214 176.300 -0.251 0.000 1.451 240 D CA -0.266 53.636 54.000 -0.164 0.000 0.798 240 D CB 0.294 41.028 40.800 -0.110 0.000 1.169 240 D HN 0.161 nan 8.370 nan 0.000 0.449 241 N N -0.389 118.128 118.700 -0.304 0.000 2.039 241 N HA 0.136 4.877 4.740 0.002 0.000 0.228 241 N C 0.654 176.068 175.510 -0.160 0.000 1.369 241 N CA 0.357 53.219 53.050 -0.313 0.000 0.806 241 N CB 1.781 39.791 38.487 -0.796 0.000 1.190 241 N HN 0.189 nan 8.380 nan 0.000 0.506 242 G N 1.253 109.960 108.800 -0.156 0.000 2.204 242 G HA2 -0.249 3.712 3.960 0.002 0.000 0.244 242 G HA3 -0.249 3.712 3.960 0.002 0.000 0.244 242 G C -0.437 174.258 174.900 -0.343 0.000 1.062 242 G CA -0.051 44.926 45.100 -0.205 0.000 0.798 242 G HN 0.217 nan 8.290 nan 0.000 0.496 243 F N 0.219 120.061 119.950 -0.179 0.000 2.598 243 F HA 0.731 5.259 4.527 0.001 0.000 0.327 243 F C 1.049 176.831 175.800 -0.031 0.000 1.057 243 F CA 0.001 57.936 58.000 -0.108 0.000 0.957 243 F CB 1.884 40.790 39.000 -0.157 0.000 1.278 243 F HN 0.211 nan 8.300 nan 0.000 0.484 244 T N 0.406 115.114 114.554 0.257 0.000 2.913 244 T HA 0.479 4.830 4.350 0.002 0.000 0.287 244 T C -2.777 172.072 174.700 0.247 0.000 1.008 244 T CA -2.039 60.170 62.100 0.181 0.000 1.067 244 T CB 1.285 70.229 68.868 0.127 0.000 0.996 244 T HN 0.238 nan 8.240 nan 0.000 0.513 245 P HA 0.210 nan 4.420 nan 0.000 0.282 245 P C -0.665 176.764 177.300 0.215 0.000 1.262 245 P CA -0.594 62.639 63.100 0.221 0.000 0.773 245 P CB 0.262 32.046 31.700 0.140 0.000 0.879 246 F N 3.806 123.823 119.950 0.111 0.000 2.529 246 F HA 0.228 4.756 4.527 0.002 0.000 0.365 246 F C 0.148 175.957 175.800 0.015 0.000 1.102 246 F CA 0.804 58.806 58.000 0.004 0.000 1.271 246 F CB 0.624 39.534 39.000 -0.150 0.000 1.120 246 F HN 0.351 nan 8.300 nan 0.000 0.579 247 S N 3.980 119.169 115.700 -0.851 0.000 2.721 247 S HA 0.212 4.683 4.470 0.002 0.000 0.264 247 S C -0.357 173.760 174.600 -0.806 0.000 1.161 247 S CA -0.771 57.093 58.200 -0.560 0.000 1.113 247 S CB 0.622 63.682 63.200 -0.234 0.000 1.079 247 S HN 0.898 nan 8.310 nan 0.000 0.479 248 T N 3.005 117.149 114.554 -0.683 0.000 2.937 248 T HA 0.445 4.796 4.350 0.002 0.000 0.316 248 T C 0.458 175.059 174.700 -0.164 0.000 1.079 248 T CA 0.689 62.607 62.100 -0.304 0.000 1.131 248 T CB -0.100 68.852 68.868 0.139 0.000 1.000 248 T HN 1.207 nan 8.240 nan 0.000 0.549 249 S N 2.617 118.253 115.700 -0.107 0.000 2.811 249 S HA 0.441 4.912 4.470 0.002 0.000 0.311 249 S C 1.326 175.887 174.600 -0.064 0.000 1.152 249 S CA -0.491 57.662 58.200 -0.078 0.000 0.864 249 S CB 0.996 64.147 63.200 -0.082 0.000 1.226 249 S HN 0.620 nan 8.310 nan 0.000 0.541 250 T N 1.418 115.925 114.554 -0.078 0.000 2.777 250 T HA 0.009 4.360 4.350 0.002 0.000 0.266 250 T C 2.127 176.715 174.700 -0.186 0.000 1.040 250 T CA 1.643 63.674 62.100 -0.114 0.000 1.141 250 T CB -0.938 67.863 68.868 -0.112 0.000 0.868 250 T HN 0.793 nan 8.240 nan 0.000 0.444 251 A N 1.124 123.842 122.820 -0.171 0.000 1.877 251 A HA -0.049 4.272 4.320 0.002 0.000 0.216 251 A C 2.216 179.705 177.584 -0.158 0.000 1.186 251 A CA 1.322 53.226 52.037 -0.221 0.000 0.620 251 A CB -0.818 18.137 19.000 -0.075 0.000 0.822 251 A HN 0.395 nan 8.150 nan 0.000 0.443 252 I N 0.033 120.572 120.570 -0.052 0.000 2.099 252 I HA -0.247 3.924 4.170 0.002 0.000 0.239 252 I C 2.636 178.721 176.117 -0.052 0.000 1.066 252 I CA 2.229 63.547 61.300 0.029 0.000 1.324 252 I CB -0.809 37.279 38.000 0.147 0.000 1.037 252 I HN 0.292 nan 8.210 nan 0.000 0.401 253 T N 0.403 114.931 114.554 -0.045 0.000 2.721 253 T HA -0.279 4.072 4.350 0.002 0.000 0.268 253 T C 1.889 176.510 174.700 -0.131 0.000 1.038 253 T CA 1.609 63.674 62.100 -0.059 0.000 1.145 253 T CB -0.290 68.545 68.868 -0.055 0.000 0.858 253 T HN 0.349 nan 8.240 nan 0.000 0.459 254 K N 0.374 120.647 120.400 -0.211 0.000 2.103 254 K HA 0.092 4.413 4.320 0.002 0.000 0.204 254 K C 2.148 178.639 176.600 -0.181 0.000 1.052 254 K CA 0.830 56.973 56.287 -0.240 0.000 0.945 254 K CB -0.238 31.945 32.500 -0.528 0.000 0.722 254 K HN 0.299 nan 8.250 nan 0.000 0.443 255 L N 0.331 121.390 121.223 -0.273 0.000 2.217 255 L HA -0.070 4.271 4.340 0.002 0.000 0.211 255 L C 2.422 178.879 176.870 -0.690 0.000 1.107 255 L CA 0.853 55.434 54.840 -0.430 0.000 0.783 255 L CB -0.372 41.302 42.059 -0.643 0.000 0.919 255 L HN 0.059 nan 8.230 nan 0.000 0.442 256 S N -0.330 115.012 115.700 -0.597 0.000 2.453 256 S HA -0.024 4.447 4.470 0.002 0.000 0.231 256 S C 2.016 176.545 174.600 -0.118 0.000 1.005 256 S CA 0.981 59.005 58.200 -0.294 0.000 0.949 256 S CB 0.008 63.183 63.200 -0.041 0.000 0.774 256 S HN 0.433 nan 8.310 nan 0.000 0.510 257 A N 0.700 123.450 122.820 -0.118 0.000 2.030 257 A HA 0.320 4.641 4.320 0.002 0.000 0.215 257 A C 1.860 179.426 177.584 -0.029 0.000 1.164 257 A CA 0.356 52.363 52.037 -0.051 0.000 0.697 257 A CB -0.378 18.598 19.000 -0.040 0.000 0.827 257 A HN 0.585 nan 8.150 nan 0.000 0.457 258 I N 0.663 121.209 120.570 -0.041 0.000 2.676 258 I HA -0.059 4.112 4.170 0.002 0.000 0.259 258 I C 1.056 177.175 176.117 0.003 0.000 1.194 258 I CA 1.133 62.434 61.300 0.002 0.000 1.473 258 I CB -0.176 37.843 38.000 0.032 0.000 1.096 258 I HN 0.417 nan 8.210 nan 0.000 0.443 259 T N -2.951 111.595 114.554 -0.013 0.000 2.908 259 T HA 0.496 4.847 4.350 0.002 0.000 0.290 259 T C 0.910 175.629 174.700 0.032 0.000 1.034 259 T CA -0.351 61.769 62.100 0.032 0.000 1.010 259 T CB 1.928 70.859 68.868 0.105 0.000 1.068 259 T HN 0.112 nan 8.240 nan 0.000 0.481 260 G N 0.892 109.708 108.800 0.027 0.000 2.448 260 G HA2 0.101 4.062 3.960 0.002 0.000 0.218 260 G HA3 0.101 4.062 3.960 0.002 0.000 0.218 260 G C 0.561 175.488 174.900 0.045 0.000 1.135 260 G CA 0.127 45.239 45.100 0.021 0.000 0.784 260 G HN 0.876 nan 8.290 nan 0.000 0.543 261 V N 1.900 121.857 119.914 0.071 0.000 2.814 261 V HA -0.083 4.038 4.120 0.002 0.000 0.298 261 V C 0.676 176.857 176.094 0.145 0.000 1.195 261 V CA 0.050 62.407 62.300 0.095 0.000 1.323 261 V CB 0.111 32.012 31.823 0.130 0.000 0.842 261 V HN 0.346 nan 8.190 nan 0.000 0.494 262 D N 3.991 124.427 120.400 0.059 0.000 2.358 262 D HA 0.204 4.845 4.640 0.002 0.000 0.244 262 D C 0.897 177.223 176.300 0.043 0.000 1.163 262 D CA -0.347 53.683 54.000 0.050 0.000 0.945 262 D CB 1.708 42.503 40.800 -0.008 0.000 1.152 262 D HN 0.155 nan 8.370 nan 0.000 0.451 263 V N 1.055 120.988 119.914 0.031 0.000 2.591 263 V HA -0.159 3.962 4.120 0.002 0.000 0.249 263 V C 2.392 178.345 176.094 -0.236 0.000 1.053 263 V CA 0.929 63.193 62.300 -0.061 0.000 1.068 263 V CB -0.326 31.469 31.823 -0.048 0.000 0.689 263 V HN 0.683 nan 8.190 nan 0.000 0.462 264 C N -0.070 119.116 119.300 -0.190 0.000 2.448 264 C HA -0.053 4.408 4.460 0.002 0.000 0.280 264 C C 2.632 177.529 174.990 -0.156 0.000 1.398 264 C CA 0.507 59.404 59.018 -0.203 0.000 1.774 264 C CB -0.977 26.681 27.740 -0.137 0.000 1.888 264 C HN 0.526 nan 8.230 nan 0.000 0.519 265 K N 0.594 120.920 120.400 -0.124 0.000 2.217 265 K HA 0.037 4.358 4.320 0.002 0.000 0.202 265 K C 1.767 178.301 176.600 -0.110 0.000 1.051 265 K CA 0.877 57.102 56.287 -0.104 0.000 0.952 265 K CB -0.090 32.357 32.500 -0.088 0.000 0.736 265 K HN 0.510 nan 8.250 nan 0.000 0.453 266 L N 0.610 121.737 121.223 -0.159 0.000 2.095 266 L HA -0.095 4.246 4.340 0.002 0.000 0.204 266 L C 2.175 178.953 176.870 -0.153 0.000 1.080 266 L CA 0.782 55.527 54.840 -0.158 0.000 0.759 266 L CB -0.334 41.549 42.059 -0.292 0.000 0.914 266 L HN 0.151 nan 8.230 nan 0.000 0.439 267 L N -0.271 120.801 121.223 -0.253 0.000 2.127 267 L HA -0.229 4.112 4.340 0.002 0.000 0.211 267 L C 2.765 179.627 176.870 -0.013 0.000 1.089 267 L CA 1.023 55.704 54.840 -0.264 0.000 0.757 267 L CB -0.435 41.339 42.059 -0.475 0.000 0.899 267 L HN 0.253 nan 8.230 nan 0.000 0.434 268 R N 0.131 120.584 120.500 -0.079 0.000 2.062 268 R HA -0.124 4.217 4.340 0.002 0.000 0.231 268 R C 2.222 178.467 176.300 -0.092 0.000 1.136 268 R CA 2.069 58.109 56.100 -0.099 0.000 0.948 268 R CB -0.714 29.528 30.300 -0.096 0.000 0.845 268 R HN 0.143 nan 8.270 nan 0.000 0.430 269 T N 0.952 115.484 114.554 -0.036 0.000 2.822 269 T HA -0.141 4.210 4.350 0.002 0.000 0.270 269 T C 1.720 176.432 174.700 0.020 0.000 1.064 269 T CA 1.668 63.779 62.100 0.018 0.000 1.131 269 T CB -0.239 68.716 68.868 0.145 0.000 0.858 269 T HN 0.211 nan 8.240 nan 0.000 0.483 270 I N 0.301 120.888 120.570 0.028 0.000 2.233 270 I HA -0.104 4.067 4.170 0.002 0.000 0.243 270 I C 2.541 178.653 176.117 -0.008 0.000 1.093 270 I CA 1.118 62.459 61.300 0.068 0.000 1.380 270 I CB -0.376 37.602 38.000 -0.037 0.000 1.067 270 I HN 0.199 nan 8.210 nan 0.000 0.413 271 M N 0.147 119.575 119.600 -0.285 0.000 2.073 271 M HA -0.219 4.262 4.480 0.002 0.000 0.258 271 M C 2.407 178.496 176.300 -0.351 0.000 1.070 271 M CA 1.797 56.626 55.300 -0.785 0.000 1.103 271 M CB -0.545 31.442 32.600 -1.023 0.000 1.321 271 M HN 0.096 nan 8.290 nan 0.000 0.405 272 V N 0.444 120.231 119.914 -0.212 0.000 2.214 272 V HA -0.283 3.838 4.120 0.002 0.000 0.245 272 V C 2.321 178.391 176.094 -0.040 0.000 1.047 272 V CA 1.734 63.963 62.300 -0.118 0.000 0.998 272 V CB -0.796 30.965 31.823 -0.103 0.000 0.633 272 V HN 0.393 nan 8.190 nan 0.000 0.446 273 K N 0.109 120.465 120.400 -0.074 0.000 2.360 273 K HA -0.129 4.192 4.320 0.002 0.000 0.201 273 K C 2.413 179.143 176.600 0.217 0.000 1.046 273 K CA 1.479 57.663 56.287 -0.171 0.000 0.940 273 K CB -0.609 31.472 32.500 -0.700 0.000 0.748 273 K HN 0.493 nan 8.250 nan 0.000 0.465 274 S N 0.671 116.605 115.700 0.390 0.000 2.345 274 S HA -0.056 4.415 4.470 0.002 0.000 0.219 274 S C 1.991 176.859 174.600 0.446 0.000 1.031 274 S CA 1.175 59.739 58.200 0.606 0.000 0.984 274 S CB -0.015 63.628 63.200 0.738 0.000 0.874 274 S HN 0.371 nan 8.310 nan 0.000 0.451 275 A N -0.468 122.547 122.820 0.325 0.000 2.016 275 A HA 0.263 4.584 4.320 0.002 0.000 0.217 275 A C 1.147 178.846 177.584 0.191 0.000 1.162 275 A CA 0.512 52.699 52.037 0.250 0.000 0.662 275 A CB -0.103 19.015 19.000 0.196 0.000 0.812 275 A HN 0.614 nan 8.150 nan 0.000 0.450 276 Q N -1.461 118.444 119.800 0.175 0.000 2.444 276 Q HA 0.154 4.495 4.340 0.002 0.000 0.239 276 Q C -0.273 175.832 176.000 0.175 0.000 0.853 276 Q CA -0.640 55.258 55.803 0.159 0.000 0.856 276 Q CB 0.636 29.433 28.738 0.099 0.000 1.413 276 Q HN 0.567 nan 8.270 nan 0.000 0.437 277 W N 4.446 125.779 121.300 0.056 0.000 2.418 277 W HA 0.127 4.788 4.660 0.002 0.000 0.319 277 W C 0.579 177.124 176.519 0.043 0.000 1.183 277 W CA 3.109 60.477 57.345 0.037 0.000 1.327 277 W CB 0.016 29.480 29.460 0.007 0.000 1.163 277 W HN 0.861 nan 8.180 nan 0.000 0.479 278 G N -0.495 108.543 108.800 0.398 0.000 2.416 278 G HA2 -0.220 3.741 3.960 0.002 0.000 0.203 278 G HA3 -0.220 3.741 3.960 0.002 0.000 0.203 278 G C 0.026 175.109 174.900 0.306 0.000 1.227 278 G CA 0.449 45.706 45.100 0.262 0.000 1.041 278 G HN 0.626 nan 8.290 nan 0.000 0.546 279 S N -0.627 115.217 115.700 0.240 0.000 2.754 279 S HA 0.451 4.921 4.470 0.002 0.000 0.247 279 S C -0.556 174.261 174.600 0.362 0.000 1.031 279 S CA 0.276 58.589 58.200 0.188 0.000 1.014 279 S CB 0.668 63.904 63.200 0.060 0.000 0.918 279 S HN 0.526 nan 8.310 nan 0.000 0.519 280 D N 4.914 125.581 120.400 0.446 0.000 2.443 280 D HA 0.340 4.981 4.640 0.002 0.000 0.221 280 D C -2.534 174.051 176.300 0.474 0.000 1.097 280 D CA -1.430 52.804 54.000 0.391 0.000 0.865 280 D CB 1.826 42.797 40.800 0.286 0.000 1.034 280 D HN 0.268 nan 8.370 nan 0.000 0.511 281 P HA 0.190 nan 4.420 nan 0.000 0.271 281 P C -0.436 176.813 177.300 -0.086 0.000 1.218 281 P CA -0.485 62.538 63.100 -0.128 0.000 0.780 281 P CB 1.244 32.642 31.700 -0.504 0.000 0.901 282 I N 3.987 124.476 120.570 -0.135 0.000 2.382 282 I HA 0.227 4.398 4.170 0.002 0.000 0.285 282 I C 0.771 176.784 176.117 -0.173 0.000 1.007 282 I CA -0.425 60.681 61.300 -0.324 0.000 1.142 282 I CB 0.486 38.117 38.000 -0.615 0.000 1.289 282 I HN 0.323 nan 8.210 nan 0.000 0.453 283 L N 6.357 127.502 121.223 -0.132 0.000 3.597 283 L HA -0.264 4.076 4.340 0.002 0.000 0.440 283 L C 1.268 178.136 176.870 -0.004 0.000 1.277 283 L CA 0.583 55.405 54.840 -0.029 0.000 0.852 283 L CB -1.890 40.172 42.059 0.005 0.000 1.708 283 L HN 1.095 nan 8.230 nan 0.000 0.885 284 G N -0.575 108.175 108.800 -0.083 0.000 2.180 284 G HA2 -0.333 3.628 3.960 0.002 0.000 0.263 284 G HA3 -0.333 3.628 3.960 0.002 0.000 0.263 284 G C 0.195 174.927 174.900 -0.281 0.000 0.989 284 G CA 1.043 46.053 45.100 -0.149 0.000 0.692 284 G HN 0.584 nan 8.290 nan 0.000 0.526 285 Q N -1.860 117.765 119.800 -0.291 0.000 2.348 285 Q HA 0.666 5.007 4.340 0.002 0.000 0.271 285 Q C -0.069 175.540 176.000 -0.653 0.000 1.067 285 Q CA -1.010 54.593 55.803 -0.333 0.000 0.839 285 Q CB 1.155 29.901 28.738 0.012 0.000 1.354 285 Q HN 0.342 nan 8.270 nan 0.000 0.447 286 Y N 0.653 120.641 120.300 -0.519 0.000 2.660 286 Y HA 0.229 4.780 4.550 0.001 0.000 0.254 286 Y C -0.022 174.714 175.900 -1.940 0.000 1.176 286 Y CA -0.565 56.776 58.100 -1.265 0.000 1.195 286 Y CB 0.709 38.672 38.460 -0.828 0.000 1.190 286 Y HN 0.483 nan 8.280 nan 0.000 0.535 287 N N -0.957 117.066 118.700 -1.129 0.000 2.525 287 N HA 0.262 5.003 4.740 0.002 0.000 0.270 287 N C -1.151 174.093 175.510 -0.443 0.000 1.321 287 N CA -0.730 51.850 53.050 -0.783 0.000 0.797 287 N CB 0.954 39.216 38.487 -0.375 0.000 1.529 287 N HN -0.108 nan 8.380 nan 0.000 0.491 288 F N 0.085 120.019 119.950 -0.027 0.000 2.429 288 F HA 0.187 4.716 4.527 0.002 0.000 0.348 288 F C 1.219 176.643 175.800 -0.627 0.000 1.109 288 F CA -0.126 57.712 58.000 -0.271 0.000 1.232 288 F CB 0.771 39.807 39.000 0.061 0.000 1.157 288 F HN 0.247 nan 8.300 nan 0.000 0.564 289 E N 3.170 122.737 120.200 -1.056 0.000 2.092 289 E HA 0.078 4.429 4.350 0.002 0.000 0.271 289 E C -0.388 175.918 176.600 -0.489 0.000 0.919 289 E CA -0.277 55.606 56.400 -0.863 0.000 0.760 289 E CB 0.975 29.851 29.700 -1.374 0.000 1.106 289 E HN 0.618 nan 8.360 nan 0.000 0.408 290 D N 2.497 122.754 120.400 -0.238 0.000 2.462 290 D HA 0.032 4.673 4.640 0.002 0.000 0.221 290 D C 0.166 176.408 176.300 -0.097 0.000 1.173 290 D CA 0.000 53.932 54.000 -0.114 0.000 0.831 290 D CB 0.269 41.020 40.800 -0.080 0.000 1.001 290 D HN 0.346 nan 8.370 nan 0.000 0.499 291 E N -0.054 120.073 120.200 -0.121 0.000 2.603 291 E HA 0.142 4.493 4.350 0.002 0.000 0.211 291 E C -0.381 176.184 176.600 -0.059 0.000 0.995 291 E CA -0.342 55.996 56.400 -0.102 0.000 0.990 291 E CB 0.971 30.595 29.700 -0.128 0.000 1.036 291 E HN 0.029 nan 8.360 nan 0.000 0.475 292 L N 2.527 123.743 121.223 -0.013 0.000 2.297 292 L HA 0.173 4.514 4.340 0.002 0.000 0.277 292 L C 0.316 177.237 176.870 0.085 0.000 1.040 292 L CA -0.336 54.540 54.840 0.060 0.000 0.867 292 L CB 0.535 42.677 42.059 0.139 0.000 1.244 292 L HN -0.036 nan 8.230 nan 0.000 0.433 293 T N 2.690 117.278 114.554 0.058 0.000 2.855 293 T HA 0.224 4.575 4.350 0.002 0.000 0.314 293 T C -1.625 173.141 174.700 0.110 0.000 1.077 293 T CA -0.838 61.301 62.100 0.064 0.000 1.095 293 T CB 0.506 69.393 68.868 0.032 0.000 0.987 293 T HN 0.520 nan 8.240 nan 0.000 0.546 294 P HA -0.071 nan 4.420 nan 0.000 0.216 294 P C 1.056 178.448 177.300 0.153 0.000 1.153 294 P CA 1.154 64.335 63.100 0.135 0.000 0.848 294 P CB 0.140 31.900 31.700 0.100 0.000 0.787 295 E N 0.110 120.384 120.200 0.124 0.000 2.110 295 E HA -0.119 4.232 4.350 0.002 0.000 0.193 295 E C 2.387 179.107 176.600 0.199 0.000 0.988 295 E CA 1.355 57.853 56.400 0.163 0.000 0.804 295 E CB -1.109 28.661 29.700 0.115 0.000 0.745 295 E HN 0.170 nan 8.360 nan 0.000 0.458 296 S N -0.449 115.343 115.700 0.153 0.000 2.383 296 S HA -0.116 4.354 4.470 0.002 0.000 0.227 296 S C 1.923 176.645 174.600 0.204 0.000 1.026 296 S CA 1.002 59.291 58.200 0.148 0.000 0.981 296 S CB -0.129 63.140 63.200 0.114 0.000 0.818 296 S HN 0.101 nan 8.310 nan 0.000 0.472 297 V N 1.198 121.254 119.914 0.235 0.000 2.323 297 V HA -0.041 4.080 4.120 0.002 0.000 0.244 297 V C 1.998 178.281 176.094 0.315 0.000 1.041 297 V CA 1.894 64.373 62.300 0.298 0.000 1.025 297 V CB -0.965 30.969 31.823 0.184 0.000 0.656 297 V HN 0.623 nan 8.190 nan 0.000 0.451 298 F N 1.968 121.994 119.950 0.127 0.000 2.126 298 F HA -0.225 4.303 4.527 0.002 0.000 0.299 298 F C 2.108 177.962 175.800 0.089 0.000 1.096 298 F CA 2.186 60.239 58.000 0.088 0.000 1.255 298 F CB -0.702 38.324 39.000 0.043 0.000 0.997 298 F HN 0.220 nan 8.300 nan 0.000 0.479 299 N N -0.494 118.225 118.700 0.031 0.000 2.364 299 N HA -0.167 4.574 4.740 0.002 0.000 0.183 299 N C 1.152 176.609 175.510 -0.089 0.000 1.022 299 N CA 0.774 53.778 53.050 -0.077 0.000 0.883 299 N CB -0.168 38.352 38.487 0.056 0.000 0.965 299 N HN 0.526 nan 8.380 nan 0.000 0.438 300 Q N 0.322 120.121 119.800 -0.003 0.000 2.246 300 Q HA 0.152 4.493 4.340 0.002 0.000 0.202 300 Q C -0.301 175.629 176.000 -0.116 0.000 0.883 300 Q CA -0.115 55.663 55.803 -0.042 0.000 0.952 300 Q CB 0.885 29.639 28.738 0.026 0.000 1.078 300 Q HN 0.093 nan 8.270 nan 0.000 0.493 301 V N 0.000 119.852 119.914 -0.103 0.000 2.409 301 V HA 0.000 4.121 4.120 0.002 0.000 0.244 301 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 301 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556