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 2x3e_1_A DATA FIRST_RESID 3 DATA SEQUENCE RAAVVCGLGS YLPEAVLSND MLAAELDTSD AWISSRTGVR QRHIAGDLGS DATA SEQUENCE GDLALRAASA ALASAGLERV DAVVLATSTG DFCCPATAPR VAARLGLVGA DATA SEQUENCE LAFDLSAAAT GFVYGLASVG SLISAGLADS ALLVGVDTFS HTLDPADRST DATA SEQUENCE RALFGDGAGA VVLRAGDAEE EGALLAFDLG SDGHQFDLLM TPAVSRAERS DATA SEQUENCE SGQASNYFRM DGKAVFGQAV TQMSDSVRRV LDRVGWQASD LHHLVPHQAN DATA SEQUENCE TRILAAVADQ LDLPVERVVS NIAEVGNTVA ASIPLALAHG LRQGILRDGG DATA SEQUENCE NMVLTGFGAG LTWGSVALRW PKIVP 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.310 176.300 0.017 0.000 0.893 3 R CA 0.000 56.107 56.100 0.011 0.000 0.921 3 R CB 0.000 30.305 30.300 0.009 0.000 0.687 4 A N 2.423 125.254 122.820 0.018 0.000 2.288 4 A HA 0.907 5.235 4.320 0.014 0.000 0.328 4 A C -0.699 176.901 177.584 0.027 0.000 1.123 4 A CA -0.286 51.768 52.037 0.027 0.000 0.861 4 A CB 1.520 20.535 19.000 0.025 0.000 1.272 4 A HN 0.712 nan 8.150 nan 0.000 0.490 5 A N 0.391 123.235 122.820 0.040 0.000 2.260 5 A HA 0.606 4.934 4.320 0.014 0.000 0.314 5 A C -0.751 176.850 177.584 0.028 0.000 1.257 5 A CA -0.372 51.686 52.037 0.036 0.000 0.871 5 A CB 0.420 19.453 19.000 0.054 0.000 1.166 5 A HN 0.983 nan 8.150 nan 0.000 0.522 6 V N 3.818 123.737 119.914 0.008 0.000 2.448 6 V HA 0.245 4.374 4.120 0.014 0.000 0.295 6 V C 0.148 176.226 176.094 -0.027 0.000 1.025 6 V CA -0.648 61.646 62.300 -0.011 0.000 0.859 6 V CB 1.654 33.464 31.823 -0.022 0.000 0.988 6 V HN 0.658 nan 8.190 nan 0.000 0.431 7 V N 4.656 124.544 119.914 -0.044 0.000 2.529 7 V HA 0.039 4.167 4.120 0.014 0.000 0.292 7 V C 1.017 177.032 176.094 -0.132 0.000 1.028 7 V CA 0.507 62.764 62.300 -0.072 0.000 1.074 7 V CB 0.636 32.403 31.823 -0.093 0.000 0.958 7 V HN 1.224 nan 8.190 nan 0.000 0.481 8 C N 1.847 121.089 119.300 -0.096 0.000 3.772 8 C HA 0.727 5.195 4.460 0.014 0.000 0.293 8 C C 0.608 175.552 174.990 -0.077 0.000 1.659 8 C CA -0.051 58.906 59.018 -0.103 0.000 1.810 8 C CB -0.734 26.967 27.740 -0.065 0.000 3.059 8 C HN 1.009 nan 8.230 nan 0.000 0.617 9 G N 0.614 109.385 108.800 -0.049 0.000 2.732 9 G HA2 0.615 4.583 3.960 0.014 0.000 0.296 9 G HA3 0.615 4.583 3.960 0.014 0.000 0.296 9 G C -2.274 172.654 174.900 0.047 0.000 1.448 9 G CA -0.328 44.769 45.100 -0.005 0.000 0.911 9 G HN 0.537 nan 8.290 nan 0.000 0.528 10 L N 0.897 122.165 121.223 0.074 0.000 2.455 10 L HA 0.959 5.307 4.340 0.014 0.000 0.264 10 L C 0.045 176.970 176.870 0.091 0.000 0.968 10 L CA 0.069 54.983 54.840 0.123 0.000 0.827 10 L CB 2.210 44.389 42.059 0.201 0.000 1.317 10 L HN 1.200 nan 8.230 nan 0.000 0.407 11 G N 1.455 110.307 108.800 0.086 0.000 2.692 11 G HA2 0.738 4.707 3.960 0.014 0.000 0.291 11 G HA3 0.738 4.707 3.960 0.014 0.000 0.291 11 G C -1.765 173.173 174.900 0.065 0.000 1.423 11 G CA 0.007 45.148 45.100 0.069 0.000 0.843 11 G HN 1.018 nan 8.290 nan 0.000 0.486 12 S N -1.233 114.507 115.700 0.067 0.000 2.588 12 S HA 0.779 5.257 4.470 0.014 0.000 0.269 12 S C -1.915 172.765 174.600 0.134 0.000 1.157 12 S CA -0.862 57.377 58.200 0.065 0.000 0.824 12 S CB 2.098 65.303 63.200 0.009 0.000 1.126 12 S HN 1.733 nan 8.310 nan 0.000 0.464 13 Y N 0.416 120.692 120.300 -0.041 0.000 2.442 13 Y HA 0.667 5.225 4.550 0.013 0.000 0.330 13 Y C -2.139 173.712 175.900 -0.082 0.000 1.100 13 Y CA -0.840 57.231 58.100 -0.048 0.000 1.034 13 Y CB 1.238 39.685 38.460 -0.022 0.000 1.285 13 Y HN 0.919 nan 8.280 nan 0.000 0.440 14 L N 8.187 128.929 121.223 -0.801 0.000 2.346 14 L HA 0.626 4.975 4.340 0.014 0.000 0.276 14 L C -2.262 174.068 176.870 -0.900 0.000 1.006 14 L CA -2.110 52.291 54.840 -0.732 0.000 0.817 14 L CB 1.964 43.504 42.059 -0.866 0.000 1.272 14 L HN 0.506 nan 8.230 nan 0.000 0.421 15 P HA 0.003 nan 4.420 nan 0.000 0.269 15 P C 0.187 177.485 177.300 -0.003 0.000 1.215 15 P CA -0.119 62.892 63.100 -0.149 0.000 0.780 15 P CB 1.027 32.751 31.700 0.041 0.000 0.898 16 E N 1.647 121.868 120.200 0.036 0.000 2.072 16 E HA -0.068 4.291 4.350 0.014 0.000 0.191 16 E C 0.557 177.199 176.600 0.069 0.000 0.985 16 E CA 0.374 56.815 56.400 0.068 0.000 0.801 16 E CB -0.213 29.528 29.700 0.068 0.000 0.750 16 E HN 0.608 nan 8.360 nan 0.000 0.452 17 A N 1.007 123.855 122.820 0.046 0.000 2.511 17 A HA 0.302 4.630 4.320 0.014 0.000 0.242 17 A C -0.371 177.166 177.584 -0.079 0.000 1.069 17 A CA -0.094 51.942 52.037 -0.002 0.000 0.763 17 A CB 0.712 19.721 19.000 0.015 0.000 1.001 17 A HN 0.102 nan 8.150 nan 0.000 0.498 18 V N 3.331 123.162 119.914 -0.138 0.000 2.656 18 V HA 0.397 4.526 4.120 0.014 0.000 0.307 18 V C -0.580 175.433 176.094 -0.136 0.000 1.051 18 V CA -0.570 61.580 62.300 -0.251 0.000 0.893 18 V CB 1.641 33.257 31.823 -0.346 0.000 0.999 18 V HN 0.821 nan 8.190 nan 0.000 0.426 19 L N 5.133 126.285 121.223 -0.118 0.000 2.262 19 L HA 0.619 4.967 4.340 0.014 0.000 0.288 19 L C 0.546 177.379 176.870 -0.061 0.000 1.035 19 L CA 0.442 55.244 54.840 -0.062 0.000 0.820 19 L CB 1.348 43.389 42.059 -0.030 0.000 1.204 19 L HN 0.850 nan 8.230 nan 0.000 0.424 20 S N 2.703 118.374 115.700 -0.048 0.000 2.652 20 S HA 0.349 4.827 4.470 0.014 0.000 0.270 20 S C 0.919 175.510 174.600 -0.015 0.000 1.243 20 S CA -0.583 57.595 58.200 -0.037 0.000 0.999 20 S CB 0.857 64.037 63.200 -0.034 0.000 0.973 20 S HN 0.665 nan 8.310 nan 0.000 0.544 21 N N 1.449 120.146 118.700 -0.006 0.000 2.104 21 N HA -0.098 4.651 4.740 0.014 0.000 0.190 21 N C 1.034 176.552 175.510 0.013 0.000 1.024 21 N CA 1.565 54.623 53.050 0.014 0.000 0.853 21 N CB -0.714 37.785 38.487 0.020 0.000 1.008 21 N HN 0.667 nan 8.380 nan 0.000 0.424 22 D N 0.366 120.767 120.400 0.002 0.000 2.104 22 D HA -0.111 4.538 4.640 0.014 0.000 0.194 22 D C 2.006 178.304 176.300 -0.003 0.000 0.994 22 D CA 0.878 54.878 54.000 -0.000 0.000 0.830 22 D CB -0.190 40.607 40.800 -0.004 0.000 0.959 22 D HN 0.283 nan 8.370 nan 0.000 0.452 23 M N -0.342 119.254 119.600 -0.007 0.000 2.065 23 M HA -0.166 4.322 4.480 0.014 0.000 0.259 23 M C 2.149 178.445 176.300 -0.006 0.000 1.069 23 M CA 0.944 56.239 55.300 -0.008 0.000 1.110 23 M CB -0.228 32.364 32.600 -0.012 0.000 1.328 23 M HN 0.042 nan 8.290 nan 0.000 0.405 24 L N 0.525 121.748 121.223 -0.000 0.000 2.046 24 L HA -0.089 4.259 4.340 0.014 0.000 0.208 24 L C 2.529 179.395 176.870 -0.006 0.000 1.077 24 L CA 2.073 56.915 54.840 0.003 0.000 0.747 24 L CB -0.901 41.172 42.059 0.022 0.000 0.896 24 L HN 0.227 nan 8.230 nan 0.000 0.432 25 A N -0.706 122.114 122.820 -0.001 0.000 1.902 25 A HA -0.112 4.216 4.320 0.014 0.000 0.217 25 A C 2.436 180.006 177.584 -0.023 0.000 1.181 25 A CA 1.794 53.824 52.037 -0.012 0.000 0.623 25 A CB -1.067 17.936 19.000 0.004 0.000 0.818 25 A HN 0.542 nan 8.150 nan 0.000 0.443 26 A N -0.618 122.192 122.820 -0.016 0.000 1.898 26 A HA -0.145 4.183 4.320 0.014 0.000 0.216 26 A C 2.032 179.603 177.584 -0.022 0.000 1.181 26 A CA 1.691 53.717 52.037 -0.017 0.000 0.620 26 A CB -0.490 18.503 19.000 -0.012 0.000 0.819 26 A HN 0.638 nan 8.150 nan 0.000 0.442 27 E N -0.457 119.730 120.200 -0.021 0.000 2.072 27 E HA -0.066 4.292 4.350 0.014 0.000 0.191 27 E C 1.056 177.636 176.600 -0.034 0.000 0.985 27 E CA 0.932 57.318 56.400 -0.023 0.000 0.801 27 E CB -0.063 29.627 29.700 -0.017 0.000 0.750 27 E HN 0.601 nan 8.360 nan 0.000 0.452 28 L N 0.678 121.873 121.223 -0.047 0.000 2.910 28 L HA 0.133 4.481 4.340 0.014 0.000 0.252 28 L C -0.557 176.260 176.870 -0.088 0.000 1.195 28 L CA -0.313 54.485 54.840 -0.070 0.000 1.003 28 L CB 0.396 42.404 42.059 -0.086 0.000 1.328 28 L HN -0.025 nan 8.230 nan 0.000 0.540 29 D N 0.723 121.082 120.400 -0.068 0.000 2.689 29 D HA -0.184 4.464 4.640 0.014 0.000 0.237 29 D C 0.558 176.799 176.300 -0.099 0.000 1.148 29 D CA 1.309 55.267 54.000 -0.069 0.000 0.656 29 D CB -0.890 39.873 40.800 -0.063 0.000 1.050 29 D HN 0.390 nan 8.370 nan 0.000 0.426 30 T N -2.221 112.269 114.554 -0.106 0.000 2.619 30 T HA 0.670 5.029 4.350 0.014 0.000 0.244 30 T C -0.330 174.337 174.700 -0.055 0.000 0.893 30 T CA 0.034 62.051 62.100 -0.138 0.000 1.093 30 T CB 1.527 70.239 68.868 -0.260 0.000 1.567 30 T HN 0.006 nan 8.240 nan 0.000 0.549 31 S N 0.377 116.074 115.700 -0.006 0.000 2.595 31 S HA 0.343 4.822 4.470 0.014 0.000 0.281 31 S C 0.180 174.839 174.600 0.099 0.000 1.117 31 S CA -0.626 57.603 58.200 0.049 0.000 0.873 31 S CB 1.705 64.943 63.200 0.064 0.000 1.108 31 S HN 0.859 nan 8.310 nan 0.000 0.477 32 D N 2.120 122.562 120.400 0.069 0.000 2.117 32 D HA -0.092 4.556 4.640 0.014 0.000 0.197 32 D C 1.904 178.253 176.300 0.083 0.000 0.987 32 D CA 1.839 55.878 54.000 0.065 0.000 0.829 32 D CB -0.204 40.616 40.800 0.033 0.000 0.961 32 D HN 0.551 nan 8.370 nan 0.000 0.460 33 A N 0.036 122.905 122.820 0.082 0.000 1.859 33 A HA -0.198 4.131 4.320 0.014 0.000 0.217 33 A C 2.295 179.936 177.584 0.095 0.000 1.198 33 A CA 1.960 54.038 52.037 0.069 0.000 0.629 33 A CB -1.784 17.255 19.000 0.066 0.000 0.830 33 A HN 0.606 nan 8.150 nan 0.000 0.446 34 W N 0.441 121.727 121.300 -0.023 0.000 2.321 34 W HA -0.232 4.437 4.660 0.014 0.000 0.306 34 W C 1.905 178.407 176.519 -0.027 0.000 1.217 34 W CA 2.275 59.606 57.345 -0.024 0.000 1.257 34 W CB -0.212 29.237 29.460 -0.019 0.000 1.145 34 W HN 0.363 nan 8.180 nan 0.000 0.509 35 I N -0.640 120.120 120.570 0.318 0.000 2.202 35 I HA -0.329 3.849 4.170 0.014 0.000 0.242 35 I C 2.558 178.664 176.117 -0.020 0.000 1.091 35 I CA 1.582 63.002 61.300 0.200 0.000 1.368 35 I CB -0.947 37.166 38.000 0.188 0.000 1.058 35 I HN -0.175 nan 8.210 nan 0.000 0.410 36 S N 0.090 115.775 115.700 -0.024 0.000 2.345 36 S HA -0.209 4.269 4.470 0.014 0.000 0.220 36 S C 2.189 176.710 174.600 -0.131 0.000 1.031 36 S CA 1.676 59.835 58.200 -0.068 0.000 0.996 36 S CB -0.369 62.805 63.200 -0.042 0.000 0.882 36 S HN 0.518 nan 8.310 nan 0.000 0.445 37 S N 1.737 117.342 115.700 -0.158 0.000 2.380 37 S HA -0.274 4.204 4.470 0.014 0.000 0.229 37 S C 2.002 176.421 174.600 -0.302 0.000 1.050 37 S CA 2.022 60.092 58.200 -0.218 0.000 1.100 37 S CB -0.388 62.665 63.200 -0.246 0.000 0.984 37 S HN 0.388 nan 8.310 nan 0.000 0.434 38 R N 0.506 120.727 120.500 -0.465 0.000 2.075 38 R HA -0.020 4.329 4.340 0.014 0.000 0.232 38 R C 2.489 178.596 176.300 -0.321 0.000 1.126 38 R CA 2.540 58.331 56.100 -0.514 0.000 0.963 38 R CB -0.935 28.826 30.300 -0.898 0.000 0.858 38 R HN 0.698 nan 8.270 nan 0.000 0.435 39 T N -5.396 109.008 114.554 -0.249 0.000 2.969 39 T HA 0.274 4.632 4.350 0.014 0.000 0.250 39 T C 1.500 176.117 174.700 -0.138 0.000 1.021 39 T CA 0.401 62.398 62.100 -0.172 0.000 1.003 39 T CB 0.354 69.140 68.868 -0.138 0.000 1.040 39 T HN 0.353 nan 8.240 nan 0.000 0.492 40 G N 1.343 110.067 108.800 -0.127 0.000 2.196 40 G HA2 -0.264 3.705 3.960 0.014 0.000 0.268 40 G HA3 -0.264 3.705 3.960 0.014 0.000 0.268 40 G C 0.177 175.026 174.900 -0.085 0.000 0.975 40 G CA 0.290 45.331 45.100 -0.099 0.000 0.648 40 G HN 0.779 nan 8.290 nan 0.000 0.538 41 V N 1.227 121.089 119.914 -0.087 0.000 2.508 41 V HA 0.317 4.446 4.120 0.014 0.000 0.281 41 V C 1.586 177.650 176.094 -0.051 0.000 1.041 41 V CA 0.334 62.590 62.300 -0.075 0.000 1.016 41 V CB 1.299 33.073 31.823 -0.081 0.000 0.984 41 V HN 0.405 nan 8.190 nan 0.000 0.478 42 R N 2.944 123.415 120.500 -0.048 0.000 2.225 42 R HA 0.172 4.520 4.340 0.014 0.000 0.194 42 R C 0.280 176.555 176.300 -0.041 0.000 0.957 42 R CA 0.238 56.316 56.100 -0.037 0.000 1.042 42 R CB 0.546 30.824 30.300 -0.036 0.000 1.004 42 R HN 0.909 nan 8.270 nan 0.000 0.509 43 Q N 0.687 120.456 119.800 -0.050 0.000 2.511 43 Q HA 0.446 4.794 4.340 0.014 0.000 0.289 43 Q C -1.298 174.663 176.000 -0.065 0.000 1.021 43 Q CA -1.261 54.499 55.803 -0.072 0.000 0.785 43 Q CB 1.867 30.539 28.738 -0.110 0.000 1.472 43 Q HN -0.156 nan 8.270 nan 0.000 0.411 44 R N 0.598 121.043 120.500 -0.092 0.000 2.584 44 R HA 0.462 4.811 4.340 0.014 0.000 0.276 44 R C -1.404 174.835 176.300 -0.102 0.000 1.046 44 R CA -0.601 55.477 56.100 -0.036 0.000 0.906 44 R CB 0.966 31.270 30.300 0.007 0.000 1.215 44 R HN 0.814 nan 8.270 nan 0.000 0.449 45 H N 3.031 122.077 119.070 -0.041 0.000 2.548 45 H HA 0.405 4.969 4.556 0.015 0.000 0.331 45 H C -0.099 175.204 175.328 -0.041 0.000 1.093 45 H CA -0.376 55.642 56.048 -0.051 0.000 1.367 45 H CB 1.677 31.389 29.762 -0.084 0.000 1.455 45 H HN 0.277 nan 8.280 nan 0.000 0.519 46 I N 2.016 122.614 120.570 0.047 0.000 2.389 46 I HA 0.099 4.277 4.170 0.014 0.000 0.288 46 I C 1.254 177.384 176.117 0.021 0.000 0.999 46 I CA -0.399 60.907 61.300 0.010 0.000 1.129 46 I CB 1.123 39.124 38.000 0.000 0.000 1.288 46 I HN 0.677 nan 8.210 nan 0.000 0.444 47 A N 4.884 127.690 122.820 -0.024 0.000 1.933 47 A HA 0.190 4.519 4.320 0.014 0.000 0.218 47 A C 1.699 179.361 177.584 0.129 0.000 1.175 47 A CA 1.521 53.582 52.037 0.040 0.000 0.628 47 A CB -0.594 18.397 19.000 -0.015 0.000 0.814 47 A HN 1.152 nan 8.150 nan 0.000 0.444 48 G N 0.428 109.320 108.800 0.154 0.000 2.574 48 G HA2 -0.476 3.493 3.960 0.014 0.000 0.301 48 G HA3 -0.476 3.493 3.960 0.014 0.000 0.301 48 G C 0.596 175.637 174.900 0.235 0.000 1.166 48 G CA 1.259 46.469 45.100 0.183 0.000 0.971 48 G HN 0.975 nan 8.290 nan 0.000 0.542 49 D N 1.363 121.845 120.400 0.137 0.000 2.355 49 D HA 0.176 4.824 4.640 0.014 0.000 0.218 49 D C 1.409 177.765 176.300 0.093 0.000 1.004 49 D CA 0.384 54.438 54.000 0.089 0.000 0.880 49 D CB -0.211 40.623 40.800 0.057 0.000 0.911 49 D HN 0.606 nan 8.370 nan 0.000 0.528 50 L N 0.543 121.851 121.223 0.142 0.000 2.371 50 L HA 0.530 4.879 4.340 0.014 0.000 0.272 50 L C 1.193 178.176 176.870 0.189 0.000 1.124 50 L CA -0.613 54.308 54.840 0.135 0.000 0.816 50 L CB 1.396 43.546 42.059 0.151 0.000 1.129 50 L HN 0.042 nan 8.230 nan 0.000 0.448 51 G N 0.599 109.465 108.800 0.110 0.000 2.552 51 G HA2 0.295 4.263 3.960 0.014 0.000 0.318 51 G HA3 0.295 4.263 3.960 0.014 0.000 0.318 51 G C 0.629 175.580 174.900 0.085 0.000 1.240 51 G CA -0.372 44.790 45.100 0.103 0.000 1.002 51 G HN 0.617 nan 8.290 nan 0.000 0.493 52 S N -0.263 115.472 115.700 0.058 0.000 2.383 52 S HA -0.143 4.336 4.470 0.014 0.000 0.229 52 S C 2.552 177.161 174.600 0.015 0.000 1.030 52 S CA 1.709 59.935 58.200 0.043 0.000 1.002 52 S CB -0.549 62.669 63.200 0.030 0.000 0.829 52 S HN 0.826 nan 8.310 nan 0.000 0.467 53 G N 2.030 110.811 108.800 -0.032 0.000 2.446 53 G HA2 -0.251 3.718 3.960 0.014 0.000 0.217 53 G HA3 -0.251 3.718 3.960 0.014 0.000 0.217 53 G C 1.070 175.963 174.900 -0.012 0.000 1.168 53 G CA 1.107 46.188 45.100 -0.031 0.000 0.771 53 G HN 0.414 nan 8.290 nan 0.000 0.551 54 D N 0.611 121.008 120.400 -0.005 0.000 2.104 54 D HA -0.090 4.559 4.640 0.014 0.000 0.194 54 D C 2.680 178.959 176.300 -0.033 0.000 0.994 54 D CA 0.695 54.685 54.000 -0.016 0.000 0.830 54 D CB -0.238 40.569 40.800 0.012 0.000 0.959 54 D HN 0.310 nan 8.370 nan 0.000 0.452 55 L N 0.732 121.986 121.223 0.051 0.000 2.056 55 L HA -0.095 4.253 4.340 0.014 0.000 0.207 55 L C 2.667 179.580 176.870 0.071 0.000 1.078 55 L CA 0.967 55.890 54.840 0.138 0.000 0.749 55 L CB -0.542 41.637 42.059 0.199 0.000 0.901 55 L HN -0.039 nan 8.230 nan 0.000 0.433 56 A N 0.228 123.074 122.820 0.042 0.000 1.933 56 A HA -0.219 4.109 4.320 0.014 0.000 0.218 56 A C 2.231 179.817 177.584 0.002 0.000 1.175 56 A CA 1.531 53.587 52.037 0.032 0.000 0.628 56 A CB -0.619 18.396 19.000 0.025 0.000 0.814 56 A HN 0.316 nan 8.150 nan 0.000 0.444 57 L N -0.411 120.795 121.223 -0.029 0.000 2.017 57 L HA -0.145 4.203 4.340 0.014 0.000 0.208 57 L C 2.440 179.262 176.870 -0.080 0.000 1.073 57 L CA 1.830 56.641 54.840 -0.049 0.000 0.745 57 L CB -0.491 41.532 42.059 -0.059 0.000 0.894 57 L HN 0.228 nan 8.230 nan 0.000 0.432 58 R N -0.206 120.196 120.500 -0.163 0.000 2.075 58 R HA -0.007 4.341 4.340 0.014 0.000 0.232 58 R C 2.207 178.477 176.300 -0.050 0.000 1.126 58 R CA 1.355 57.321 56.100 -0.224 0.000 0.963 58 R CB -1.303 28.574 30.300 -0.704 0.000 0.858 58 R HN 0.523 nan 8.270 nan 0.000 0.435 59 A N 1.138 123.974 122.820 0.026 0.000 1.902 59 A HA -0.062 4.266 4.320 0.014 0.000 0.217 59 A C 2.380 179.992 177.584 0.046 0.000 1.181 59 A CA 1.857 53.938 52.037 0.073 0.000 0.623 59 A CB -0.566 18.487 19.000 0.089 0.000 0.818 59 A HN 0.342 nan 8.150 nan 0.000 0.443 60 A N -0.919 121.918 122.820 0.028 0.000 1.898 60 A HA -0.075 4.253 4.320 0.014 0.000 0.216 60 A C 2.476 180.069 177.584 0.015 0.000 1.181 60 A CA 2.085 54.137 52.037 0.025 0.000 0.620 60 A CB -0.951 18.058 19.000 0.014 0.000 0.819 60 A HN 0.562 nan 8.150 nan 0.000 0.442 61 S N -0.305 115.394 115.700 -0.000 0.000 2.368 61 S HA -0.073 4.405 4.470 0.014 0.000 0.225 61 S C 2.177 176.782 174.600 0.009 0.000 1.030 61 S CA 1.654 59.852 58.200 -0.003 0.000 0.999 61 S CB -0.472 62.715 63.200 -0.021 0.000 0.844 61 S HN 0.814 nan 8.310 nan 0.000 0.459 62 A N 1.189 124.020 122.820 0.018 0.000 1.933 62 A HA 0.220 4.549 4.320 0.014 0.000 0.218 62 A C 2.443 180.048 177.584 0.034 0.000 1.175 62 A CA 1.800 53.855 52.037 0.031 0.000 0.628 62 A CB -1.297 17.732 19.000 0.048 0.000 0.814 62 A HN 0.753 nan 8.150 nan 0.000 0.444 63 A N -0.298 122.546 122.820 0.039 0.000 1.933 63 A HA -0.012 4.317 4.320 0.014 0.000 0.218 63 A C 2.150 179.752 177.584 0.029 0.000 1.175 63 A CA 1.433 53.497 52.037 0.044 0.000 0.628 63 A CB -0.546 18.489 19.000 0.057 0.000 0.814 63 A HN 0.470 nan 8.150 nan 0.000 0.444 64 L N -0.867 120.368 121.223 0.021 0.000 2.056 64 L HA -0.169 4.179 4.340 0.014 0.000 0.207 64 L C 3.105 179.981 176.870 0.010 0.000 1.078 64 L CA 0.977 55.824 54.840 0.013 0.000 0.749 64 L CB -0.536 41.529 42.059 0.009 0.000 0.901 64 L HN 0.433 nan 8.230 nan 0.000 0.433 65 A N -0.748 122.079 122.820 0.012 0.000 1.877 65 A HA -0.261 4.068 4.320 0.014 0.000 0.216 65 A C 2.549 180.139 177.584 0.011 0.000 1.186 65 A CA 2.122 54.166 52.037 0.010 0.000 0.620 65 A CB -0.821 18.186 19.000 0.013 0.000 0.822 65 A HN 0.378 nan 8.150 nan 0.000 0.443 66 S N -0.278 115.432 115.700 0.016 0.000 2.370 66 S HA -0.085 4.393 4.470 0.014 0.000 0.226 66 S C 2.053 176.654 174.600 0.001 0.000 1.033 66 S CA 1.704 59.913 58.200 0.014 0.000 1.011 66 S CB -0.458 62.759 63.200 0.028 0.000 0.852 66 S HN 0.882 nan 8.310 nan 0.000 0.457 67 A N -0.181 122.639 122.820 0.001 0.000 2.119 67 A HA 0.411 4.739 4.320 0.014 0.000 0.217 67 A C 1.804 179.382 177.584 -0.010 0.000 1.153 67 A CA 1.131 53.162 52.037 -0.010 0.000 0.692 67 A CB -1.256 17.740 19.000 -0.006 0.000 0.799 67 A HN 1.495 nan 8.150 nan 0.000 0.458 68 G N -1.332 107.465 108.800 -0.004 0.000 2.198 68 G HA2 -0.218 3.750 3.960 0.014 0.000 0.260 68 G HA3 -0.218 3.750 3.960 0.014 0.000 0.260 68 G C -0.064 174.834 174.900 -0.003 0.000 1.025 68 G CA 0.584 45.681 45.100 -0.004 0.000 0.769 68 G HN 0.497 nan 8.290 nan 0.000 0.507 69 L N -1.360 119.862 121.223 -0.002 0.000 2.346 69 L HA 0.662 5.010 4.340 0.014 0.000 0.274 69 L C 0.865 177.735 176.870 0.001 0.000 1.007 69 L CA -0.974 53.866 54.840 -0.001 0.000 0.818 69 L CB 1.796 43.854 42.059 -0.002 0.000 1.284 69 L HN 0.046 nan 8.230 nan 0.000 0.424 70 E N 0.798 120.998 120.200 0.001 0.000 2.473 70 E HA 0.227 4.586 4.350 0.014 0.000 0.204 70 E C -0.376 176.225 176.600 0.002 0.000 0.994 70 E CA 0.233 56.633 56.400 0.001 0.000 0.945 70 E CB 0.703 30.404 29.700 0.001 0.000 0.990 70 E HN 0.339 nan 8.360 nan 0.000 0.493 71 R N -0.096 120.405 120.500 0.002 0.000 2.725 71 R HA 0.589 4.937 4.340 0.014 0.000 0.277 71 R C -1.274 175.027 176.300 0.002 0.000 0.987 71 R CA -0.861 55.241 56.100 0.002 0.000 0.901 71 R CB 2.445 32.746 30.300 0.003 0.000 1.207 71 R HN -0.028 nan 8.270 nan 0.000 0.463 72 V N -1.734 118.182 119.914 0.002 0.000 3.102 72 V HA 0.465 4.593 4.120 0.014 0.000 0.312 72 V C -0.217 175.879 176.094 0.004 0.000 1.135 72 V CA -0.760 61.541 62.300 0.002 0.000 1.022 72 V CB 2.373 34.196 31.823 0.000 0.000 1.056 72 V HN 0.666 nan 8.190 nan 0.000 0.436 73 D N 1.186 121.589 120.400 0.006 0.000 2.289 73 D HA 0.386 5.035 4.640 0.014 0.000 0.207 73 D C 0.647 176.956 176.300 0.014 0.000 0.966 73 D CA 1.712 55.718 54.000 0.011 0.000 0.868 73 D CB 0.937 41.745 40.800 0.014 0.000 0.943 73 D HN 0.999 nan 8.370 nan 0.000 0.514 74 A N 0.089 122.911 122.820 0.005 0.000 2.486 74 A HA 0.579 4.908 4.320 0.014 0.000 0.300 74 A C -1.212 176.350 177.584 -0.037 0.000 1.048 74 A CA -0.538 51.497 52.037 -0.004 0.000 0.696 74 A CB 2.027 21.031 19.000 0.006 0.000 1.278 74 A HN -0.114 nan 8.150 nan 0.000 0.405 75 V N 2.210 122.085 119.914 -0.065 0.000 2.447 75 V HA 0.511 4.640 4.120 0.014 0.000 0.292 75 V C -0.715 175.258 176.094 -0.202 0.000 1.021 75 V CA -0.491 61.754 62.300 -0.092 0.000 0.850 75 V CB 1.399 33.194 31.823 -0.046 0.000 1.005 75 V HN 0.714 nan 8.190 nan 0.000 0.426 76 V N 6.173 125.931 119.914 -0.260 0.000 2.540 76 V HA 0.518 4.647 4.120 0.014 0.000 0.302 76 V C -0.301 175.659 176.094 -0.224 0.000 1.035 76 V CA -0.553 61.480 62.300 -0.446 0.000 0.873 76 V CB 2.072 33.505 31.823 -0.651 0.000 0.992 76 V HN 0.627 nan 8.190 nan 0.000 0.428 77 L N 4.184 125.301 121.223 -0.177 0.000 2.287 77 L HA 0.698 5.047 4.340 0.014 0.000 0.287 77 L C 0.420 177.278 176.870 -0.021 0.000 1.022 77 L CA -0.574 54.235 54.840 -0.052 0.000 0.814 77 L CB 1.688 43.738 42.059 -0.014 0.000 1.217 77 L HN 0.726 nan 8.230 nan 0.000 0.420 78 A N 2.750 125.591 122.820 0.034 0.000 2.316 78 A HA 0.601 4.930 4.320 0.014 0.000 0.311 78 A C -0.002 177.627 177.584 0.076 0.000 1.339 78 A CA -0.139 51.939 52.037 0.068 0.000 0.960 78 A CB 0.593 19.663 19.000 0.116 0.000 1.152 78 A HN 0.673 nan 8.150 nan 0.000 0.547 79 T N 0.655 115.247 114.554 0.064 0.000 2.885 79 T HA 0.452 4.811 4.350 0.014 0.000 0.322 79 T C 0.319 175.065 174.700 0.076 0.000 1.387 79 T CA -0.101 62.042 62.100 0.072 0.000 1.041 79 T CB 1.354 70.258 68.868 0.060 0.000 1.287 79 T HN 0.340 nan 8.240 nan 0.000 0.491 80 S N 1.402 117.172 115.700 0.117 0.000 2.629 80 S HA 0.195 4.674 4.470 0.014 0.000 0.236 80 S C 0.595 175.231 174.600 0.060 0.000 1.010 80 S CA 0.017 58.282 58.200 0.108 0.000 0.981 80 S CB 0.461 63.775 63.200 0.190 0.000 0.919 80 S HN 0.896 nan 8.310 nan 0.000 0.514 81 T N -0.397 114.197 114.554 0.066 0.000 3.741 81 T HA 0.485 4.843 4.350 0.014 0.000 0.242 81 T C 0.502 175.207 174.700 0.009 0.000 1.042 81 T CA -0.526 61.591 62.100 0.029 0.000 1.278 81 T CB 0.322 69.233 68.868 0.071 0.000 0.994 81 T HN 0.150 nan 8.240 nan 0.000 0.594 82 G N 0.506 109.298 108.800 -0.015 0.000 2.614 82 G HA2 0.280 4.249 3.960 0.014 0.000 0.239 82 G HA3 0.280 4.249 3.960 0.014 0.000 0.239 82 G C 0.475 175.268 174.900 -0.179 0.000 1.240 82 G CA -0.488 44.570 45.100 -0.070 0.000 0.842 82 G HN 0.311 nan 8.290 nan 0.000 0.584 83 D N -0.149 120.008 120.400 -0.404 0.000 2.178 83 D HA -0.011 4.637 4.640 0.014 0.000 0.201 83 D C 0.493 176.354 176.300 -0.731 0.000 0.980 83 D CA 1.200 54.775 54.000 -0.708 0.000 0.842 83 D CB 0.000 40.071 40.800 -1.216 0.000 0.948 83 D HN 0.291 nan 8.370 nan 0.000 0.472 84 F N -1.500 118.456 119.950 0.010 0.000 2.631 84 F HA 0.321 4.856 4.527 0.013 0.000 0.328 84 F C 1.197 176.999 175.800 0.004 0.000 1.067 84 F CA -1.226 56.776 58.000 0.003 0.000 0.969 84 F CB 0.614 39.616 39.000 0.004 0.000 1.332 84 F HN -0.299 nan 8.300 nan 0.000 0.490 85 C N -0.675 118.744 119.300 0.197 0.000 2.492 85 C HA 0.191 4.659 4.460 0.014 0.000 0.279 85 C C 0.624 175.683 174.990 0.115 0.000 1.335 85 C CA -0.028 59.056 59.018 0.109 0.000 1.734 85 C CB -0.250 27.529 27.740 0.064 0.000 2.027 85 C HN 0.741 nan 8.230 nan 0.000 0.496 86 C N 1.486 120.865 119.300 0.132 0.000 2.701 86 C HA 0.587 5.056 4.460 0.014 0.000 0.336 86 C C -2.382 172.618 174.990 0.017 0.000 1.123 86 C CA -1.176 57.891 59.018 0.082 0.000 1.326 86 C CB 0.842 28.598 27.740 0.026 0.000 1.833 86 C HN 0.441 nan 8.230 nan 0.000 0.473 87 P HA 0.474 nan 4.420 nan 0.000 0.302 87 P C -0.305 177.139 177.300 0.240 0.000 1.307 87 P CA -0.142 63.009 63.100 0.084 0.000 0.754 87 P CB 0.513 32.222 31.700 0.015 0.000 1.298 88 A N -0.374 122.555 122.820 0.183 0.000 2.429 88 A HA 0.200 4.528 4.320 0.014 0.000 0.242 88 A C 1.414 179.146 177.584 0.247 0.000 1.088 88 A CA 0.488 52.638 52.037 0.188 0.000 0.784 88 A CB -0.940 18.153 19.000 0.154 0.000 1.038 88 A HN 0.565 nan 8.150 nan 0.000 0.501 89 T N 1.095 115.740 114.554 0.152 0.000 3.035 89 T HA 0.115 4.474 4.350 0.014 0.000 0.259 89 T C 2.165 176.921 174.700 0.093 0.000 1.078 89 T CA 1.125 63.287 62.100 0.103 0.000 1.132 89 T CB -0.252 68.596 68.868 -0.033 0.000 0.900 89 T HN 0.851 nan 8.240 nan 0.000 0.480 90 A N 2.478 125.338 122.820 0.068 0.000 1.908 90 A HA -0.031 4.297 4.320 0.014 0.000 0.218 90 A C 0.038 177.650 177.584 0.047 0.000 1.181 90 A CA 1.327 53.382 52.037 0.029 0.000 0.627 90 A CB -1.569 17.419 19.000 -0.019 0.000 0.818 90 A HN 0.353 nan 8.150 nan 0.000 0.445 91 P HA -0.180 nan 4.420 nan 0.000 0.215 91 P C 1.687 179.027 177.300 0.067 0.000 1.157 91 P CA 1.595 64.735 63.100 0.067 0.000 0.868 91 P CB -0.078 31.666 31.700 0.074 0.000 0.788 92 R N 0.208 120.768 120.500 0.101 0.000 2.083 92 R HA -0.109 4.240 4.340 0.014 0.000 0.237 92 R C 1.950 178.288 176.300 0.064 0.000 1.137 92 R CA 1.747 57.908 56.100 0.102 0.000 0.951 92 R CB -1.615 28.797 30.300 0.186 0.000 0.851 92 R HN -0.006 nan 8.270 nan 0.000 0.434 93 V N 0.898 120.842 119.914 0.052 0.000 2.295 93 V HA -0.221 3.908 4.120 0.014 0.000 0.246 93 V C 2.412 178.516 176.094 0.016 0.000 1.049 93 V CA 1.983 64.297 62.300 0.025 0.000 1.024 93 V CB -1.116 30.715 31.823 0.014 0.000 0.648 93 V HN 0.545 nan 8.190 nan 0.000 0.447 94 A N 0.135 122.966 122.820 0.017 0.000 1.883 94 A HA -0.208 4.121 4.320 0.014 0.000 0.217 94 A C 2.451 180.043 177.584 0.014 0.000 1.186 94 A CA 2.472 54.516 52.037 0.012 0.000 0.624 94 A CB -0.955 18.052 19.000 0.012 0.000 0.822 94 A HN 0.602 nan 8.150 nan 0.000 0.444 95 A N -0.416 122.416 122.820 0.021 0.000 1.908 95 A HA -0.188 4.141 4.320 0.014 0.000 0.218 95 A C 2.221 179.813 177.584 0.014 0.000 1.181 95 A CA 1.591 53.639 52.037 0.019 0.000 0.627 95 A CB -0.482 18.532 19.000 0.024 0.000 0.818 95 A HN 0.549 nan 8.150 nan 0.000 0.445 96 R N -0.752 119.757 120.500 0.015 0.000 2.235 96 R HA 0.104 4.453 4.340 0.014 0.000 0.213 96 R C 1.210 177.510 176.300 -0.000 0.000 1.059 96 R CA 0.638 56.743 56.100 0.008 0.000 0.997 96 R CB -0.306 29.998 30.300 0.008 0.000 0.884 96 R HN 0.491 nan 8.270 nan 0.000 0.462 97 L N -0.383 120.841 121.223 0.001 0.000 2.591 97 L HA 0.158 4.506 4.340 0.014 0.000 0.228 97 L C 1.037 177.907 176.870 0.000 0.000 1.133 97 L CA 0.301 55.140 54.840 -0.002 0.000 0.880 97 L CB 0.244 42.302 42.059 -0.001 0.000 1.033 97 L HN 0.376 nan 8.230 nan 0.000 0.450 98 G N 0.521 109.322 108.800 0.002 0.000 2.136 98 G HA2 -0.276 3.693 3.960 0.014 0.000 0.242 98 G HA3 -0.276 3.693 3.960 0.014 0.000 0.242 98 G C 0.376 175.279 174.900 0.005 0.000 0.989 98 G CA 0.015 45.117 45.100 0.003 0.000 0.682 98 G HN 0.324 nan 8.290 nan 0.000 0.522 99 L N 0.761 121.987 121.223 0.006 0.000 3.094 99 L HA 0.420 4.769 4.340 0.014 0.000 0.254 99 L C 1.335 178.211 176.870 0.010 0.000 1.298 99 L CA -0.735 54.109 54.840 0.007 0.000 1.050 99 L CB 0.912 42.974 42.059 0.005 0.000 1.420 99 L HN 0.167 nan 8.230 nan 0.000 0.548 100 V N 1.428 121.348 119.914 0.011 0.000 2.720 100 V HA 0.160 4.288 4.120 0.014 0.000 0.307 100 V C 1.414 177.516 176.094 0.013 0.000 1.071 100 V CA 1.867 64.175 62.300 0.013 0.000 1.199 100 V CB 0.763 32.592 31.823 0.010 0.000 0.900 100 V HN 0.816 nan 8.190 nan 0.000 0.494 101 G N 3.900 112.710 108.800 0.016 0.000 2.258 101 G HA2 -0.104 3.865 3.960 0.014 0.000 0.233 101 G HA3 -0.104 3.865 3.960 0.014 0.000 0.233 101 G C 0.567 175.480 174.900 0.021 0.000 1.006 101 G CA 0.089 45.199 45.100 0.016 0.000 0.620 101 G HN 2.088 nan 8.290 nan 0.000 0.511 102 A N 0.846 123.679 122.820 0.021 0.000 2.445 102 A HA 0.601 4.929 4.320 0.014 0.000 0.242 102 A C 0.849 178.456 177.584 0.039 0.000 1.075 102 A CA 0.384 52.435 52.037 0.024 0.000 0.777 102 A CB 0.368 19.377 19.000 0.015 0.000 1.013 102 A HN 1.640 nan 8.150 nan 0.000 0.493 103 L N 1.803 123.056 121.223 0.050 0.000 2.559 103 L HA 0.359 4.708 4.340 0.014 0.000 0.274 103 L C 0.225 177.148 176.870 0.089 0.000 1.205 103 L CA 0.352 55.246 54.840 0.090 0.000 0.907 103 L CB 0.118 42.240 42.059 0.105 0.000 1.153 103 L HN 0.834 nan 8.230 nan 0.000 0.490 104 A N 6.201 129.101 122.820 0.134 0.000 2.437 104 A HA 0.745 5.073 4.320 0.014 0.000 0.293 104 A C -1.163 176.541 177.584 0.201 0.000 1.038 104 A CA -0.452 51.630 52.037 0.076 0.000 0.708 104 A CB 1.021 20.048 19.000 0.044 0.000 1.251 104 A HN 0.800 nan 8.150 nan 0.000 0.409 105 F N -0.329 119.635 119.950 0.024 0.000 2.713 105 F HA 0.780 5.311 4.527 0.007 0.000 0.311 105 F C -1.520 174.297 175.800 0.028 0.000 1.141 105 F CA -1.117 56.898 58.000 0.025 0.000 0.939 105 F CB 0.875 39.883 39.000 0.013 0.000 1.325 105 F HN 0.318 nan 8.300 nan 0.000 0.453 106 D N 1.972 122.516 120.400 0.240 0.000 2.163 106 D HA 0.541 5.190 4.640 0.014 0.000 0.248 106 D C -1.164 175.288 176.300 0.253 0.000 1.035 106 D CA -0.096 53.986 54.000 0.136 0.000 0.872 106 D CB 2.343 43.207 40.800 0.105 0.000 1.183 106 D HN 0.815 nan 8.370 nan 0.000 0.445 107 L N 0.908 122.223 121.223 0.153 0.000 2.341 107 L HA 0.460 4.809 4.340 0.014 0.000 0.278 107 L C -0.653 176.257 176.870 0.066 0.000 1.005 107 L CA -0.448 54.487 54.840 0.159 0.000 0.818 107 L CB 1.629 43.792 42.059 0.174 0.000 1.259 107 L HN 0.256 nan 8.230 nan 0.000 0.418 108 S N 3.895 119.608 115.700 0.021 0.000 2.520 108 S HA 0.754 5.232 4.470 0.014 0.000 0.324 108 S C 0.061 174.594 174.600 -0.111 0.000 1.069 108 S CA 0.146 58.334 58.200 -0.020 0.000 1.121 108 S CB 1.093 64.286 63.200 -0.012 0.000 0.971 108 S HN 0.801 nan 8.310 nan 0.000 0.463 109 A N 3.861 126.608 122.820 -0.122 0.000 2.579 109 A HA 0.733 5.062 4.320 0.014 0.000 0.254 109 A C 0.841 178.346 177.584 -0.131 0.000 0.873 109 A CA 0.339 52.231 52.037 -0.242 0.000 1.106 109 A CB -0.806 17.896 19.000 -0.495 0.000 1.222 109 A HN 2.058 nan 8.150 nan 0.000 0.470 110 A N -0.036 122.752 122.820 -0.054 0.000 5.483 110 A HA -0.067 4.262 4.320 0.014 0.000 0.309 110 A C 2.010 179.530 177.584 -0.108 0.000 1.898 110 A CA 1.757 53.776 52.037 -0.031 0.000 0.716 110 A CB -1.798 17.189 19.000 -0.022 0.000 1.309 110 A HN 2.050 nan 8.150 nan 0.000 0.380 111 A N -2.219 120.475 122.820 -0.210 0.000 2.168 111 A HA 0.327 4.655 4.320 0.014 0.000 0.215 111 A C 1.634 179.051 177.584 -0.278 0.000 1.152 111 A CA 2.301 54.071 52.037 -0.445 0.000 0.716 111 A CB -0.816 17.689 19.000 -0.825 0.000 0.794 111 A HN 1.425 nan 8.150 nan 0.000 0.465 112 T N -0.782 113.723 114.554 -0.081 0.000 3.122 112 T HA 0.205 4.563 4.350 0.014 0.000 0.250 112 T C 1.713 176.528 174.700 0.193 0.000 1.067 112 T CA 0.403 62.571 62.100 0.113 0.000 0.966 112 T CB 0.301 69.293 68.868 0.208 0.000 1.002 112 T HN 0.461 nan 8.240 nan 0.000 0.542 113 G N 1.094 109.954 108.800 0.100 0.000 2.442 113 G HA2 -0.213 3.756 3.960 0.014 0.000 0.219 113 G HA3 -0.213 3.756 3.960 0.014 0.000 0.219 113 G C 1.152 176.179 174.900 0.212 0.000 1.141 113 G CA 0.357 45.533 45.100 0.128 0.000 0.763 113 G HN 0.498 nan 8.290 nan 0.000 0.554 114 F N 1.010 121.016 119.950 0.093 0.000 2.186 114 F HA -0.009 4.531 4.527 0.022 0.000 0.299 114 F C 2.683 178.575 175.800 0.153 0.000 1.090 114 F CA 1.007 59.072 58.000 0.107 0.000 1.307 114 F CB -0.084 38.970 39.000 0.090 0.000 1.019 114 F HN 0.006 nan 8.300 nan 0.000 0.489 115 V N -0.796 119.264 119.914 0.242 0.000 2.307 115 V HA -0.320 3.808 4.120 0.014 0.000 0.245 115 V C 2.059 178.231 176.094 0.129 0.000 1.045 115 V CA 1.994 64.404 62.300 0.184 0.000 1.024 115 V CB -1.119 30.842 31.823 0.229 0.000 0.651 115 V HN 0.312 nan 8.190 nan 0.000 0.449 116 Y N 1.525 121.855 120.300 0.051 0.000 2.181 116 Y HA -0.131 4.431 4.550 0.019 0.000 0.288 116 Y C 2.555 178.429 175.900 -0.043 0.000 1.146 116 Y CA 1.716 59.811 58.100 -0.009 0.000 1.164 116 Y CB -1.013 37.437 38.460 -0.017 0.000 0.982 116 Y HN 0.270 nan 8.280 nan 0.000 0.515 117 G N -0.211 108.647 108.800 0.097 0.000 2.440 117 G HA2 -0.255 3.713 3.960 0.014 0.000 0.218 117 G HA3 -0.255 3.713 3.960 0.014 0.000 0.218 117 G C 1.669 176.506 174.900 -0.106 0.000 1.154 117 G CA 1.198 46.281 45.100 -0.029 0.000 0.767 117 G HN 0.368 nan 8.290 nan 0.000 0.552 118 L N 0.589 121.720 121.223 -0.154 0.000 2.046 118 L HA -0.034 4.314 4.340 0.014 0.000 0.208 118 L C 3.424 180.321 176.870 0.045 0.000 1.077 118 L CA 0.939 55.748 54.840 -0.051 0.000 0.747 118 L CB -0.393 41.670 42.059 0.008 0.000 0.896 118 L HN 0.310 nan 8.230 nan 0.000 0.432 119 A N -0.917 121.826 122.820 -0.129 0.000 1.883 119 A HA -0.254 4.074 4.320 0.014 0.000 0.217 119 A C 2.549 179.943 177.584 -0.317 0.000 1.186 119 A CA 2.250 53.876 52.037 -0.686 0.000 0.624 119 A CB -0.760 17.742 19.000 -0.830 0.000 0.822 119 A HN 0.367 nan 8.150 nan 0.000 0.444 120 S N -0.920 114.705 115.700 -0.124 0.000 2.345 120 S HA -0.106 4.373 4.470 0.014 0.000 0.220 120 S C 1.933 176.550 174.600 0.027 0.000 1.031 120 S CA 1.591 59.790 58.200 -0.001 0.000 0.996 120 S CB -0.465 62.820 63.200 0.142 0.000 0.882 120 S HN 0.280 nan 8.310 nan 0.000 0.445 121 V N 1.581 121.499 119.914 0.006 0.000 2.358 121 V HA -0.014 4.114 4.120 0.014 0.000 0.246 121 V C 2.764 178.859 176.094 0.003 0.000 1.047 121 V CA 1.761 64.063 62.300 0.003 0.000 1.035 121 V CB -1.564 30.233 31.823 -0.043 0.000 0.658 121 V HN 0.619 nan 8.190 nan 0.000 0.452 122 G N -0.375 108.425 108.800 0.001 0.000 2.469 122 G HA2 -0.268 3.700 3.960 0.014 0.000 0.219 122 G HA3 -0.268 3.700 3.960 0.014 0.000 0.219 122 G C 1.848 176.750 174.900 0.003 0.000 1.150 122 G CA 1.358 46.476 45.100 0.031 0.000 0.763 122 G HN 0.514 nan 8.290 nan 0.000 0.561 123 S N 0.288 115.959 115.700 -0.048 0.000 2.383 123 S HA 0.034 4.513 4.470 0.014 0.000 0.227 123 S C 2.304 176.895 174.600 -0.015 0.000 1.026 123 S CA 0.650 58.819 58.200 -0.052 0.000 0.981 123 S CB -0.206 62.934 63.200 -0.100 0.000 0.818 123 S HN 0.315 nan 8.310 nan 0.000 0.472 124 L N 0.881 122.108 121.223 0.006 0.000 2.042 124 L HA -0.129 4.220 4.340 0.014 0.000 0.210 124 L C 2.156 179.037 176.870 0.019 0.000 1.076 124 L CA 1.219 56.074 54.840 0.026 0.000 0.749 124 L CB -0.511 41.587 42.059 0.064 0.000 0.893 124 L HN 0.312 nan 8.230 nan 0.000 0.432 125 I N -1.196 119.384 120.570 0.017 0.000 2.202 125 I HA -0.250 3.928 4.170 0.014 0.000 0.242 125 I C 2.608 178.732 176.117 0.012 0.000 1.091 125 I CA 1.058 62.367 61.300 0.015 0.000 1.368 125 I CB -0.206 37.803 38.000 0.015 0.000 1.058 125 I HN 0.129 nan 8.210 nan 0.000 0.410 126 S N 0.781 116.488 115.700 0.011 0.000 2.370 126 S HA -0.170 4.309 4.470 0.014 0.000 0.226 126 S C 2.064 176.666 174.600 0.004 0.000 1.033 126 S CA 1.440 59.646 58.200 0.010 0.000 1.011 126 S CB -0.338 62.868 63.200 0.011 0.000 0.852 126 S HN 0.546 nan 8.310 nan 0.000 0.457 127 A N 0.138 122.958 122.820 -0.000 0.000 2.206 127 A HA 0.442 4.770 4.320 0.014 0.000 0.211 127 A C 1.655 179.240 177.584 0.000 0.000 1.158 127 A CA 0.949 52.985 52.037 -0.003 0.000 0.761 127 A CB -0.797 18.198 19.000 -0.008 0.000 0.801 127 A HN 0.953 nan 8.150 nan 0.000 0.473 128 G N -2.051 106.752 108.800 0.004 0.000 2.132 128 G HA2 -0.201 3.768 3.960 0.014 0.000 0.234 128 G HA3 -0.201 3.768 3.960 0.014 0.000 0.234 128 G C 0.436 175.341 174.900 0.008 0.000 0.989 128 G CA 0.419 45.523 45.100 0.005 0.000 0.676 128 G HN 0.362 nan 8.290 nan 0.000 0.522 129 L N 0.221 121.451 121.223 0.011 0.000 2.509 129 L HA 0.714 5.062 4.340 0.014 0.000 0.222 129 L C 1.503 178.387 176.870 0.023 0.000 1.123 129 L CA 1.554 56.404 54.840 0.016 0.000 0.856 129 L CB -0.083 41.988 42.059 0.020 0.000 0.985 129 L HN 0.976 nan 8.230 nan 0.000 0.456 130 A N -1.857 120.975 122.820 0.021 0.000 2.574 130 A HA 0.551 4.879 4.320 0.014 0.000 0.297 130 A C -0.385 177.207 177.584 0.013 0.000 1.062 130 A CA -0.520 51.529 52.037 0.020 0.000 0.686 130 A CB 0.828 19.844 19.000 0.026 0.000 1.285 130 A HN -0.014 nan 8.150 nan 0.000 0.403 131 D N 0.496 120.902 120.400 0.010 0.000 2.389 131 D HA 0.194 4.842 4.640 0.014 0.000 0.206 131 D C 0.450 176.753 176.300 0.005 0.000 1.055 131 D CA 1.509 55.513 54.000 0.007 0.000 0.856 131 D CB 0.587 41.390 40.800 0.005 0.000 0.957 131 D HN 0.738 nan 8.370 nan 0.000 0.509 132 S N -0.773 114.930 115.700 0.006 0.000 2.567 132 S HA 0.803 5.281 4.470 0.014 0.000 0.270 132 S C -1.288 173.313 174.600 0.002 0.000 1.152 132 S CA -0.882 57.320 58.200 0.003 0.000 0.835 132 S CB 2.574 65.775 63.200 0.001 0.000 1.115 132 S HN 0.090 nan 8.310 nan 0.000 0.459 133 A N 1.008 123.827 122.820 -0.002 0.000 2.589 133 A HA 0.728 5.056 4.320 0.014 0.000 0.296 133 A C -1.719 175.860 177.584 -0.009 0.000 1.062 133 A CA -0.741 51.290 52.037 -0.010 0.000 0.686 133 A CB 1.095 20.085 19.000 -0.016 0.000 1.282 133 A HN 0.901 nan 8.150 nan 0.000 0.404 134 L N 1.551 122.764 121.223 -0.016 0.000 2.289 134 L HA 0.593 4.941 4.340 0.014 0.000 0.285 134 L C -0.789 176.066 176.870 -0.025 0.000 1.049 134 L CA -0.774 54.063 54.840 -0.005 0.000 0.804 134 L CB 1.533 43.592 42.059 -0.001 0.000 1.195 134 L HN 0.690 nan 8.230 nan 0.000 0.428 135 L N 5.193 126.420 121.223 0.007 0.000 2.325 135 L HA 0.579 4.928 4.340 0.014 0.000 0.281 135 L C -0.917 176.025 176.870 0.120 0.000 1.004 135 L CA -0.275 54.566 54.840 0.001 0.000 0.823 135 L CB 1.771 43.785 42.059 -0.075 0.000 1.236 135 L HN 0.227 nan 8.230 nan 0.000 0.415 136 V N 4.660 124.635 119.914 0.101 0.000 2.378 136 V HA 0.623 4.752 4.120 0.014 0.000 0.288 136 V C 0.698 176.907 176.094 0.191 0.000 1.016 136 V CA -0.467 61.923 62.300 0.150 0.000 0.840 136 V CB 1.289 33.157 31.823 0.076 0.000 0.994 136 V HN 0.908 nan 8.190 nan 0.000 0.431 137 G N 3.181 112.155 108.800 0.290 0.000 2.338 137 G HA2 0.514 4.483 3.960 0.014 0.000 0.295 137 G HA3 0.514 4.483 3.960 0.014 0.000 0.295 137 G C -0.847 174.110 174.900 0.094 0.000 1.132 137 G CA -0.235 45.004 45.100 0.232 0.000 0.922 137 G HN 0.724 nan 8.290 nan 0.000 0.427 138 V N 2.962 122.925 119.914 0.081 0.000 2.808 138 V HA 0.701 4.830 4.120 0.014 0.000 0.308 138 V C -1.851 174.282 176.094 0.065 0.000 1.099 138 V CA -0.888 61.449 62.300 0.060 0.000 0.920 138 V CB 2.424 34.284 31.823 0.062 0.000 1.014 138 V HN 0.711 nan 8.190 nan 0.000 0.425 139 D N 2.929 123.366 120.400 0.063 0.000 2.837 139 D HA 0.473 5.121 4.640 0.014 0.000 0.220 139 D C -0.636 175.732 176.300 0.113 0.000 1.236 139 D CA -0.056 54.011 54.000 0.113 0.000 0.838 139 D CB 2.562 43.419 40.800 0.094 0.000 1.647 139 D HN 0.749 nan 8.370 nan 0.000 0.486 140 T N -0.404 114.237 114.554 0.145 0.000 3.438 140 T HA 0.206 4.565 4.350 0.014 0.000 0.244 140 T C 1.063 175.792 174.700 0.048 0.000 1.269 140 T CA -0.475 61.646 62.100 0.034 0.000 1.371 140 T CB -0.628 68.234 68.868 -0.010 0.000 1.002 140 T HN 0.080 nan 8.240 nan 0.000 0.637 141 F N 2.522 122.386 119.950 -0.144 0.000 2.250 141 F HA -0.118 4.418 4.527 0.014 0.000 0.301 141 F C 2.768 178.472 175.800 -0.160 0.000 1.077 141 F CA 1.285 59.158 58.000 -0.212 0.000 1.348 141 F CB -0.485 38.272 39.000 -0.406 0.000 1.040 141 F HN 0.593 nan 8.300 nan 0.000 0.509 142 S N -1.024 114.681 115.700 0.008 0.000 2.402 142 S HA -0.282 4.197 4.470 0.014 0.000 0.233 142 S C 1.733 176.321 174.600 -0.020 0.000 1.030 142 S CA 1.750 59.934 58.200 -0.026 0.000 1.003 142 S CB -1.219 61.940 63.200 -0.067 0.000 0.813 142 S HN 0.608 nan 8.310 nan 0.000 0.477 143 H N 1.305 120.391 119.070 0.026 0.000 2.489 143 H HA 0.010 4.574 4.556 0.014 0.000 0.293 143 H C 2.280 177.617 175.328 0.016 0.000 1.066 143 H CA 1.365 57.422 56.048 0.016 0.000 1.305 143 H CB -0.041 29.722 29.762 0.001 0.000 1.386 143 H HN 0.760 nan 8.280 nan 0.000 0.551 144 T N -1.588 113.003 114.554 0.062 0.000 3.054 144 T HA 0.204 4.562 4.350 0.014 0.000 0.255 144 T C 0.442 175.211 174.700 0.115 0.000 1.035 144 T CA -0.270 61.848 62.100 0.031 0.000 0.941 144 T CB -0.032 68.693 68.868 -0.237 0.000 1.026 144 T HN 0.037 nan 8.240 nan 0.000 0.533 145 L N 2.132 123.389 121.223 0.056 0.000 2.375 145 L HA 0.424 4.773 4.340 0.014 0.000 0.271 145 L C 0.330 177.038 176.870 -0.270 0.000 1.107 145 L CA -0.932 53.914 54.840 0.010 0.000 0.806 145 L CB 0.614 42.699 42.059 0.044 0.000 1.146 145 L HN 0.142 nan 8.230 nan 0.000 0.447 146 D N 3.699 123.805 120.400 -0.490 0.000 2.401 146 D HA 0.046 4.694 4.640 0.014 0.000 0.254 146 D C -1.641 174.391 176.300 -0.448 0.000 1.192 146 D CA -1.577 51.832 54.000 -0.984 0.000 0.885 146 D CB 1.552 42.026 40.800 -0.542 0.000 1.147 146 D HN 0.206 nan 8.370 nan 0.000 0.478 147 P HA -0.110 nan 4.420 nan 0.000 0.218 147 P C 0.548 177.779 177.300 -0.115 0.000 1.146 147 P CA 1.251 64.251 63.100 -0.166 0.000 0.813 147 P CB 0.227 31.863 31.700 -0.107 0.000 0.778 148 A N -1.284 121.457 122.820 -0.132 0.000 2.275 148 A HA 0.043 4.371 4.320 0.014 0.000 0.212 148 A C 0.632 178.173 177.584 -0.072 0.000 1.201 148 A CA 0.122 52.109 52.037 -0.083 0.000 0.843 148 A CB -0.807 18.154 19.000 -0.064 0.000 0.873 148 A HN 0.095 nan 8.150 nan 0.000 0.492 149 D N 0.099 120.458 120.400 -0.069 0.000 2.380 149 D HA 0.256 4.904 4.640 0.014 0.000 0.230 149 D C 1.575 177.886 176.300 0.018 0.000 1.154 149 D CA -0.400 53.589 54.000 -0.017 0.000 0.859 149 D CB 0.621 41.428 40.800 0.012 0.000 1.045 149 D HN 0.391 nan 8.370 nan 0.000 0.495 150 R N 1.704 122.192 120.500 -0.020 0.000 2.115 150 R HA -0.060 4.289 4.340 0.014 0.000 0.226 150 R C 1.240 177.646 176.300 0.177 0.000 1.100 150 R CA 0.770 56.861 56.100 -0.015 0.000 0.980 150 R CB -0.196 29.952 30.300 -0.253 0.000 0.875 150 R HN 0.198 nan 8.270 nan 0.000 0.445 151 S N 1.001 116.852 115.700 0.253 0.000 2.348 151 S HA -0.144 4.334 4.470 0.014 0.000 0.221 151 S C 2.058 176.841 174.600 0.304 0.000 1.033 151 S CA 1.959 60.393 58.200 0.391 0.000 1.010 151 S CB -0.327 63.083 63.200 0.351 0.000 0.891 151 S HN 0.715 nan 8.310 nan 0.000 0.442 152 T N 0.852 115.598 114.554 0.320 0.000 2.857 152 T HA 0.051 4.409 4.350 0.014 0.000 0.266 152 T C 1.739 176.682 174.700 0.404 0.000 1.048 152 T CA 0.568 62.953 62.100 0.476 0.000 1.139 152 T CB -0.285 68.917 68.868 0.557 0.000 0.874 152 T HN 0.245 nan 8.240 nan 0.000 0.455 153 R N 1.261 121.912 120.500 0.250 0.000 2.148 153 R HA 0.198 4.546 4.340 0.014 0.000 0.227 153 R C 2.847 179.236 176.300 0.149 0.000 1.103 153 R CA 1.076 57.283 56.100 0.178 0.000 0.983 153 R CB -0.555 29.804 30.300 0.098 0.000 0.874 153 R HN 0.540 nan 8.270 nan 0.000 0.451 154 A N 0.771 123.689 122.820 0.163 0.000 2.015 154 A HA -0.105 4.223 4.320 0.014 0.000 0.219 154 A C 1.947 179.558 177.584 0.044 0.000 1.163 154 A CA 0.904 53.018 52.037 0.128 0.000 0.646 154 A CB -0.092 19.042 19.000 0.223 0.000 0.806 154 A HN 0.217 nan 8.150 nan 0.000 0.448 155 L N -2.355 118.876 121.223 0.013 0.000 2.269 155 L HA 0.432 4.780 4.340 0.014 0.000 0.200 155 L C -0.059 176.651 176.870 -0.267 0.000 1.069 155 L CA 0.777 55.498 54.840 -0.199 0.000 0.804 155 L CB -0.194 41.638 42.059 -0.379 0.000 0.987 155 L HN 0.174 nan 8.230 nan 0.000 0.468 156 F N -0.046 119.925 119.950 0.037 0.000 2.394 156 F HA 0.597 5.131 4.527 0.013 0.000 0.340 156 F C 0.974 176.776 175.800 0.003 0.000 1.105 156 F CA 0.020 58.023 58.000 0.004 0.000 1.124 156 F CB 0.993 40.013 39.000 0.033 0.000 1.145 156 F HN 0.047 nan 8.300 nan 0.000 0.505 157 G N 1.373 110.277 108.800 0.173 0.000 2.818 157 G HA2 0.562 4.531 3.960 0.014 0.000 0.286 157 G HA3 0.562 4.531 3.960 0.014 0.000 0.286 157 G C -1.798 173.154 174.900 0.087 0.000 1.364 157 G CA -0.758 44.405 45.100 0.104 0.000 0.938 157 G HN 0.393 nan 8.290 nan 0.000 0.490 158 D N -1.083 119.351 120.400 0.055 0.000 2.350 158 D HA 0.759 5.408 4.640 0.014 0.000 0.238 158 D C 0.385 176.688 176.300 0.006 0.000 0.989 158 D CA 0.321 54.337 54.000 0.026 0.000 0.921 158 D CB 1.941 42.735 40.800 -0.010 0.000 1.297 158 D HN 0.916 nan 8.370 nan 0.000 0.490 159 G N -1.129 107.673 108.800 0.003 0.000 2.320 159 G HA2 0.599 4.568 3.960 0.014 0.000 0.297 159 G HA3 0.599 4.568 3.960 0.014 0.000 0.297 159 G C -2.025 172.885 174.900 0.017 0.000 1.344 159 G CA -0.220 44.869 45.100 -0.020 0.000 0.851 159 G HN 0.611 nan 8.290 nan 0.000 0.567 160 A N -1.105 121.731 122.820 0.026 0.000 2.455 160 A HA 0.988 5.317 4.320 0.014 0.000 0.300 160 A C -0.064 177.533 177.584 0.022 0.000 1.040 160 A CA 0.161 52.225 52.037 0.046 0.000 0.697 160 A CB 1.877 20.934 19.000 0.095 0.000 1.265 160 A HN 2.278 nan 8.150 nan 0.000 0.407 161 G N -0.062 108.737 108.800 -0.003 0.000 2.591 161 G HA2 0.818 4.787 3.960 0.014 0.000 0.306 161 G HA3 0.818 4.787 3.960 0.014 0.000 0.306 161 G C -0.693 174.234 174.900 0.046 0.000 1.334 161 G CA 0.122 45.208 45.100 -0.023 0.000 0.981 161 G HN 1.749 nan 8.290 nan 0.000 0.491 162 A N 0.586 123.461 122.820 0.091 0.000 2.475 162 A HA 0.892 5.220 4.320 0.014 0.000 0.301 162 A C -0.407 177.290 177.584 0.189 0.000 1.059 162 A CA -0.537 51.598 52.037 0.162 0.000 0.710 162 A CB 1.878 20.942 19.000 0.107 0.000 1.288 162 A HN 2.071 nan 8.150 nan 0.000 0.408 163 V N -0.524 119.533 119.914 0.239 0.000 2.914 163 V HA 0.873 5.001 4.120 0.014 0.000 0.314 163 V C -0.525 175.632 176.094 0.104 0.000 1.084 163 V CA -0.844 61.571 62.300 0.191 0.000 0.963 163 V CB 1.426 33.413 31.823 0.275 0.000 1.025 163 V HN 0.702 nan 8.190 nan 0.000 0.432 164 V N 4.379 124.331 119.914 0.064 0.000 2.427 164 V HA 0.531 4.659 4.120 0.014 0.000 0.286 164 V C -0.067 176.037 176.094 0.015 0.000 1.034 164 V CA -0.351 61.967 62.300 0.029 0.000 0.893 164 V CB 1.263 33.095 31.823 0.015 0.000 0.982 164 V HN 0.780 nan 8.190 nan 0.000 0.452 165 L N 6.045 127.273 121.223 0.008 0.000 2.334 165 L HA 0.778 5.126 4.340 0.014 0.000 0.276 165 L C 0.003 176.872 176.870 -0.001 0.000 1.014 165 L CA -0.687 54.154 54.840 0.003 0.000 0.815 165 L CB 1.909 43.972 42.059 0.007 0.000 1.268 165 L HN 0.759 nan 8.230 nan 0.000 0.428 166 R N 1.912 122.410 120.500 -0.005 0.000 2.837 166 R HA 0.859 5.207 4.340 0.014 0.000 0.271 166 R C -0.884 175.416 176.300 -0.000 0.000 0.993 166 R CA -0.865 55.233 56.100 -0.004 0.000 0.931 166 R CB 1.612 31.906 30.300 -0.010 0.000 1.206 166 R HN 0.548 nan 8.270 nan 0.000 0.474 167 A N 0.873 123.694 122.820 0.002 0.000 2.511 167 A HA 0.521 4.850 4.320 0.014 0.000 0.242 167 A C 0.330 177.914 177.584 0.001 0.000 1.069 167 A CA 0.830 52.870 52.037 0.004 0.000 0.763 167 A CB -0.073 18.930 19.000 0.004 0.000 1.001 167 A HN 0.987 nan 8.150 nan 0.000 0.498 168 G N 0.848 109.650 108.800 0.003 0.000 2.650 168 G HA2 0.543 4.511 3.960 0.014 0.000 0.310 168 G HA3 0.543 4.511 3.960 0.014 0.000 0.310 168 G C -1.760 173.143 174.900 0.005 0.000 1.270 168 G CA -0.619 44.481 45.100 0.001 0.000 0.810 168 G HN 0.594 nan 8.290 nan 0.000 0.493 169 D N 0.153 120.556 120.400 0.004 0.000 2.181 169 D HA 0.507 5.155 4.640 0.014 0.000 0.248 169 D C 1.196 177.503 176.300 0.012 0.000 1.020 169 D CA 0.128 54.133 54.000 0.008 0.000 0.891 169 D CB 1.990 42.794 40.800 0.007 0.000 1.187 169 D HN 0.480 nan 8.370 nan 0.000 0.443 170 A N 1.450 124.279 122.820 0.015 0.000 2.070 170 A HA -0.188 4.141 4.320 0.014 0.000 0.220 170 A C 1.595 179.193 177.584 0.023 0.000 1.159 170 A CA 1.249 53.297 52.037 0.019 0.000 0.656 170 A CB -0.550 18.460 19.000 0.017 0.000 0.800 170 A HN 0.703 nan 8.150 nan 0.000 0.453 171 E N 0.251 120.464 120.200 0.022 0.000 2.478 171 E HA 0.013 4.372 4.350 0.014 0.000 0.194 171 E C -0.062 176.553 176.600 0.026 0.000 1.045 171 E CA -0.129 56.288 56.400 0.028 0.000 0.868 171 E CB -0.137 29.578 29.700 0.024 0.000 0.885 171 E HN 0.660 nan 8.360 nan 0.000 0.505 172 E N 2.077 122.287 120.200 0.016 0.000 2.360 172 E HA 0.067 4.426 4.350 0.014 0.000 0.269 172 E C -0.598 176.007 176.600 0.008 0.000 1.022 172 E CA -0.160 56.243 56.400 0.005 0.000 0.887 172 E CB 0.796 30.492 29.700 -0.007 0.000 0.990 172 E HN 0.218 nan 8.360 nan 0.000 0.426 173 E N 0.528 120.727 120.200 -0.002 0.000 2.502 173 E HA -0.000 4.358 4.350 0.014 0.000 0.261 173 E C 0.841 177.414 176.600 -0.044 0.000 0.974 173 E CA 0.877 57.272 56.400 -0.008 0.000 0.936 173 E CB 0.338 30.017 29.700 -0.035 0.000 0.926 173 E HN 0.852 nan 8.360 nan 0.000 0.459 174 G N 1.917 110.701 108.800 -0.027 0.000 2.213 174 G HA2 -0.296 3.672 3.960 0.014 0.000 0.236 174 G HA3 -0.296 3.672 3.960 0.014 0.000 0.236 174 G C 0.368 175.262 174.900 -0.011 0.000 0.991 174 G CA -0.158 44.904 45.100 -0.063 0.000 0.629 174 G HN 0.825 nan 8.290 nan 0.000 0.517 175 A N 0.932 123.757 122.820 0.009 0.000 2.477 175 A HA 0.600 4.928 4.320 0.014 0.000 0.246 175 A C 0.795 178.391 177.584 0.021 0.000 1.078 175 A CA 0.095 52.143 52.037 0.018 0.000 0.770 175 A CB 0.130 19.143 19.000 0.021 0.000 1.011 175 A HN 0.929 nan 8.150 nan 0.000 0.494 176 L N 3.681 124.914 121.223 0.018 0.000 2.369 176 L HA 0.094 4.442 4.340 0.014 0.000 0.279 176 L C 0.879 177.718 176.870 -0.052 0.000 1.108 176 L CA -0.159 54.658 54.840 -0.038 0.000 0.852 176 L CB 0.270 42.340 42.059 0.019 0.000 1.169 176 L HN 0.786 nan 8.230 nan 0.000 0.452 177 L N 3.461 124.609 121.223 -0.125 0.000 2.253 177 L HA 0.332 4.681 4.340 0.014 0.000 0.205 177 L C 0.810 177.600 176.870 -0.133 0.000 1.078 177 L CA 0.377 55.149 54.840 -0.113 0.000 0.805 177 L CB 0.078 42.047 42.059 -0.151 0.000 0.963 177 L HN 0.754 nan 8.230 nan 0.000 0.459 178 A N -0.938 121.746 122.820 -0.227 0.000 2.589 178 A HA 0.662 4.991 4.320 0.014 0.000 0.296 178 A C -1.757 175.669 177.584 -0.263 0.000 1.062 178 A CA -0.398 51.550 52.037 -0.149 0.000 0.686 178 A CB 0.972 19.869 19.000 -0.172 0.000 1.282 178 A HN -0.046 nan 8.150 nan 0.000 0.404 179 F N 0.387 120.304 119.950 -0.055 0.000 2.561 179 F HA 0.616 5.138 4.527 -0.008 0.000 0.321 179 F C -0.058 175.723 175.800 -0.032 0.000 1.065 179 F CA -0.090 57.880 58.000 -0.049 0.000 0.934 179 F CB 2.493 41.448 39.000 -0.076 0.000 1.215 179 F HN 0.650 nan 8.300 nan 0.000 0.471 180 D N 2.494 123.008 120.400 0.189 0.000 2.629 180 D HA 0.686 5.334 4.640 0.014 0.000 0.250 180 D C -1.582 174.800 176.300 0.136 0.000 1.126 180 D CA -0.133 53.964 54.000 0.163 0.000 0.852 180 D CB 1.152 42.057 40.800 0.175 0.000 1.335 180 D HN 0.419 nan 8.370 nan 0.000 0.518 181 L N 3.145 124.391 121.223 0.039 0.000 2.464 181 L HA 0.893 5.242 4.340 0.014 0.000 0.266 181 L C 0.250 177.001 176.870 -0.199 0.000 0.965 181 L CA -0.682 54.042 54.840 -0.193 0.000 0.833 181 L CB 2.340 44.133 42.059 -0.444 0.000 1.296 181 L HN 0.570 nan 8.230 nan 0.000 0.405 182 G N 0.748 109.211 108.800 -0.561 0.000 2.663 182 G HA2 0.784 4.753 3.960 0.014 0.000 0.299 182 G HA3 0.784 4.753 3.960 0.014 0.000 0.299 182 G C -1.601 172.507 174.900 -1.321 0.000 1.372 182 G CA -0.151 44.431 45.100 -0.863 0.000 0.781 182 G HN 0.677 nan 8.290 nan 0.000 0.491 183 S N -1.120 113.846 115.700 -1.224 0.000 2.565 183 S HA 0.646 5.124 4.470 0.014 0.000 0.269 183 S C -2.342 172.124 174.600 -0.225 0.000 1.153 183 S CA -0.668 57.087 58.200 -0.741 0.000 0.835 183 S CB 2.542 65.554 63.200 -0.312 0.000 1.122 183 S HN 0.755 nan 8.310 nan 0.000 0.462 184 D N 0.469 120.943 120.400 0.124 0.000 2.363 184 D HA 0.436 5.084 4.640 0.014 0.000 0.258 184 D C 1.068 177.472 176.300 0.174 0.000 1.259 184 D CA -0.086 54.092 54.000 0.295 0.000 0.921 184 D CB 0.692 41.817 40.800 0.542 0.000 1.201 184 D HN 0.774 nan 8.370 nan 0.000 0.524 185 G N 1.259 110.063 108.800 0.007 0.000 2.625 185 G HA2 -0.213 3.755 3.960 0.014 0.000 0.214 185 G HA3 -0.213 3.755 3.960 0.014 0.000 0.214 185 G C 1.138 176.091 174.900 0.088 0.000 1.132 185 G CA 0.419 45.520 45.100 0.002 0.000 0.782 185 G HN 0.545 nan 8.290 nan 0.000 0.538 186 H N 0.180 119.380 119.070 0.217 0.000 2.457 186 H HA 0.021 4.585 4.556 0.014 0.000 0.294 186 H C 1.575 177.052 175.328 0.247 0.000 1.064 186 H CA 0.992 57.176 56.048 0.227 0.000 1.330 186 H CB 0.323 30.182 29.762 0.161 0.000 1.395 186 H HN 0.463 nan 8.280 nan 0.000 0.541 187 Q N 0.848 120.838 119.800 0.318 0.000 2.211 187 Q HA 0.069 4.417 4.340 0.014 0.000 0.231 187 Q C 1.038 177.102 176.000 0.107 0.000 0.865 187 Q CA -0.415 55.497 55.803 0.182 0.000 0.997 187 Q CB -0.092 28.768 28.738 0.203 0.000 1.101 187 Q HN 0.471 nan 8.270 nan 0.000 0.468 188 F N -0.850 119.147 119.950 0.079 0.000 2.307 188 F HA -0.137 4.398 4.527 0.014 0.000 0.301 188 F C 1.252 177.078 175.800 0.045 0.000 1.076 188 F CA 1.019 59.045 58.000 0.044 0.000 1.383 188 F CB -0.014 38.994 39.000 0.014 0.000 1.055 188 F HN 0.009 nan 8.300 nan 0.000 0.526 189 D N 0.375 120.223 120.400 -0.920 0.000 2.340 189 D HA 0.039 4.687 4.640 0.014 0.000 0.220 189 D C 1.983 178.118 176.300 -0.275 0.000 1.039 189 D CA 0.311 53.872 54.000 -0.732 0.000 0.866 189 D CB -0.088 40.181 40.800 -0.885 0.000 0.913 189 D HN 0.394 nan 8.370 nan 0.000 0.523 190 L N -0.678 120.460 121.223 -0.141 0.000 2.056 190 L HA 0.010 4.359 4.340 0.014 0.000 0.207 190 L C 0.371 177.235 176.870 -0.010 0.000 1.078 190 L CA 0.828 55.651 54.840 -0.029 0.000 0.749 190 L CB 0.003 42.104 42.059 0.070 0.000 0.901 190 L HN 0.018 nan 8.230 nan 0.000 0.433 191 L N -0.235 120.998 121.223 0.018 0.000 2.376 191 L HA 0.517 4.865 4.340 0.014 0.000 0.275 191 L C -0.615 176.281 176.870 0.043 0.000 0.987 191 L CA 0.147 55.014 54.840 0.045 0.000 0.828 191 L CB 2.051 44.264 42.059 0.257 0.000 1.249 191 L HN 0.004 nan 8.230 nan 0.000 0.409 192 M N 1.896 121.426 119.600 -0.117 0.000 2.365 192 M HA 0.449 4.937 4.480 0.014 0.000 0.287 192 M C -1.552 174.744 176.300 -0.007 0.000 1.154 192 M CA -0.173 55.126 55.300 -0.002 0.000 0.941 192 M CB 2.765 35.351 32.600 -0.023 0.000 1.704 192 M HN 0.463 nan 8.290 nan 0.000 0.479 193 T N 4.684 119.308 114.554 0.117 0.000 2.842 193 T HA 0.530 4.889 4.350 0.014 0.000 0.308 193 T C -2.540 172.174 174.700 0.023 0.000 1.041 193 T CA -1.000 61.140 62.100 0.068 0.000 0.964 193 T CB 0.813 69.694 68.868 0.022 0.000 0.972 193 T HN 0.382 nan 8.240 nan 0.000 0.460 194 P HA 0.387 nan 4.420 nan 0.000 0.270 194 P C -0.409 176.883 177.300 -0.014 0.000 1.223 194 P CA -0.539 62.561 63.100 -0.000 0.000 0.785 194 P CB 0.414 32.105 31.700 -0.015 0.000 0.923 195 A N 1.771 124.586 122.820 -0.008 0.000 2.386 195 A HA 0.246 4.575 4.320 0.014 0.000 0.248 195 A C 0.166 177.733 177.584 -0.029 0.000 1.082 195 A CA -0.490 51.537 52.037 -0.016 0.000 0.789 195 A CB 0.090 19.085 19.000 -0.008 0.000 1.025 195 A HN 0.461 nan 8.150 nan 0.000 0.490 196 V N 2.138 122.033 119.914 -0.032 0.000 2.655 196 V HA 0.282 4.410 4.120 0.014 0.000 0.300 196 V C 0.992 177.068 176.094 -0.030 0.000 1.044 196 V CA 0.635 62.911 62.300 -0.040 0.000 1.095 196 V CB 1.107 32.909 31.823 -0.035 0.000 0.952 196 V HN 1.103 nan 8.190 nan 0.000 0.485 197 S N 5.137 120.816 115.700 -0.035 0.000 2.614 197 S HA 0.311 4.789 4.470 0.014 0.000 0.265 197 S C 1.245 175.832 174.600 -0.022 0.000 1.303 197 S CA -0.182 58.002 58.200 -0.026 0.000 1.000 197 S CB 0.763 63.947 63.200 -0.028 0.000 0.935 197 S HN 0.817 nan 8.310 nan 0.000 0.551 198 R N 1.719 122.209 120.500 -0.017 0.000 2.096 198 R HA -0.094 4.255 4.340 0.014 0.000 0.235 198 R C 2.406 178.697 176.300 -0.015 0.000 1.127 198 R CA 1.419 57.510 56.100 -0.014 0.000 0.968 198 R CB -0.680 29.613 30.300 -0.012 0.000 0.861 198 R HN 0.710 nan 8.270 nan 0.000 0.440 199 A N 1.454 124.264 122.820 -0.017 0.000 1.902 199 A HA -0.205 4.123 4.320 0.014 0.000 0.217 199 A C 1.902 179.474 177.584 -0.020 0.000 1.181 199 A CA 1.415 53.442 52.037 -0.017 0.000 0.623 199 A CB -0.313 18.677 19.000 -0.017 0.000 0.818 199 A HN 0.317 nan 8.150 nan 0.000 0.443 200 E N -0.978 119.205 120.200 -0.027 0.000 2.106 200 E HA -0.182 4.176 4.350 0.014 0.000 0.192 200 E C 2.291 178.876 176.600 -0.025 0.000 0.984 200 E CA 1.034 57.414 56.400 -0.033 0.000 0.806 200 E CB -0.137 29.534 29.700 -0.048 0.000 0.750 200 E HN 0.595 nan 8.360 nan 0.000 0.458 201 R N 0.469 120.956 120.500 -0.021 0.000 2.092 201 R HA -0.109 4.240 4.340 0.014 0.000 0.231 201 R C 2.466 178.759 176.300 -0.012 0.000 1.119 201 R CA 1.421 57.512 56.100 -0.015 0.000 0.970 201 R CB -0.163 30.130 30.300 -0.012 0.000 0.864 201 R HN -0.005 nan 8.270 nan 0.000 0.440 202 S N -0.691 115.002 115.700 -0.012 0.000 2.368 202 S HA -0.108 4.371 4.470 0.014 0.000 0.224 202 S C 1.909 176.503 174.600 -0.009 0.000 1.029 202 S CA 1.666 59.860 58.200 -0.010 0.000 0.988 202 S CB -0.216 62.978 63.200 -0.010 0.000 0.838 202 S HN 0.420 nan 8.310 nan 0.000 0.462 203 S N -0.364 115.329 115.700 -0.012 0.000 2.428 203 S HA 0.145 4.624 4.470 0.014 0.000 0.230 203 S C 1.374 175.968 174.600 -0.010 0.000 1.014 203 S CA 1.385 59.579 58.200 -0.011 0.000 0.957 203 S CB -0.689 62.502 63.200 -0.014 0.000 0.784 203 S HN 1.160 nan 8.310 nan 0.000 0.499 204 G N 0.335 109.128 108.800 -0.011 0.000 2.143 204 G HA2 -0.200 3.769 3.960 0.014 0.000 0.248 204 G HA3 -0.200 3.769 3.960 0.014 0.000 0.248 204 G C -0.175 174.718 174.900 -0.012 0.000 0.991 204 G CA 0.445 45.539 45.100 -0.009 0.000 0.689 204 G HN 0.600 nan 8.290 nan 0.000 0.522 205 Q N -0.291 119.498 119.800 -0.018 0.000 2.285 205 Q HA 0.733 5.082 4.340 0.014 0.000 0.269 205 Q C -0.668 175.306 176.000 -0.043 0.000 1.030 205 Q CA 0.164 55.953 55.803 -0.023 0.000 0.788 205 Q CB 1.856 30.585 28.738 -0.016 0.000 1.266 205 Q HN 1.056 nan 8.270 nan 0.000 0.438 206 A N 1.978 124.761 122.820 -0.061 0.000 2.374 206 A HA 0.748 5.076 4.320 0.014 0.000 0.317 206 A C -0.325 177.143 177.584 -0.192 0.000 1.094 206 A CA -0.472 51.501 52.037 -0.108 0.000 0.765 206 A CB 1.482 20.424 19.000 -0.097 0.000 1.268 206 A HN 0.634 nan 8.150 nan 0.000 0.438 207 S N 1.555 117.075 115.700 -0.300 0.000 2.661 207 S HA 0.084 4.563 4.470 0.014 0.000 0.245 207 S C -0.035 174.088 174.600 -0.794 0.000 1.117 207 S CA -0.645 57.168 58.200 -0.645 0.000 1.091 207 S CB -0.403 62.554 63.200 -0.405 0.000 0.887 207 S HN 0.786 nan 8.310 nan 0.000 0.491 208 N N 1.678 120.084 118.700 -0.490 0.000 2.663 208 N HA 0.079 4.828 4.740 0.014 0.000 0.250 208 N C -0.921 174.469 175.510 -0.199 0.000 1.129 208 N CA -0.169 52.710 53.050 -0.285 0.000 0.995 208 N CB -0.175 38.227 38.487 -0.141 0.000 1.324 208 N HN 0.365 nan 8.380 nan 0.000 0.512 209 Y N 0.750 121.045 120.300 -0.008 0.000 2.376 209 Y HA 0.299 4.857 4.550 0.014 0.000 0.325 209 Y C 0.576 176.484 175.900 0.014 0.000 1.199 209 Y CA -1.621 56.483 58.100 0.007 0.000 1.206 209 Y CB 1.170 39.641 38.460 0.019 0.000 1.229 209 Y HN 0.306 nan 8.280 nan 0.000 0.480 210 F N 4.450 124.434 119.950 0.057 0.000 2.538 210 F HA 0.262 4.797 4.527 0.014 0.000 0.371 210 F C 0.137 175.968 175.800 0.052 0.000 1.087 210 F CA -0.391 57.589 58.000 -0.034 0.000 1.250 210 F CB 0.342 39.233 39.000 -0.181 0.000 1.110 210 F HN 0.508 nan 8.300 nan 0.000 0.570 211 R N 7.041 127.063 120.500 -0.796 0.000 2.744 211 R HA 0.761 5.109 4.340 0.014 0.000 0.279 211 R C -1.630 174.156 176.300 -0.857 0.000 0.977 211 R CA -1.106 54.634 56.100 -0.600 0.000 0.906 211 R CB 1.947 32.105 30.300 -0.237 0.000 1.197 211 R HN 0.826 nan 8.270 nan 0.000 0.463 212 M N 0.316 119.680 119.600 -0.393 0.000 2.433 212 M HA 0.404 4.892 4.480 0.014 0.000 0.290 212 M C -1.537 174.768 176.300 0.009 0.000 1.173 212 M CA -0.914 54.299 55.300 -0.145 0.000 0.905 212 M CB 2.566 35.236 32.600 0.116 0.000 1.692 212 M HN 0.538 nan 8.290 nan 0.000 0.462 213 D N 2.300 122.724 120.400 0.040 0.000 2.483 213 D HA 0.276 4.924 4.640 0.014 0.000 0.220 213 D C 1.148 177.521 176.300 0.121 0.000 1.173 213 D CA 0.452 54.492 54.000 0.067 0.000 0.964 213 D CB 1.095 41.925 40.800 0.050 0.000 1.046 213 D HN 0.878 nan 8.370 nan 0.000 0.517 214 G N 3.762 112.640 108.800 0.130 0.000 2.491 214 G HA2 -0.330 3.638 3.960 0.014 0.000 0.218 214 G HA3 -0.330 3.638 3.960 0.014 0.000 0.218 214 G C 1.463 176.456 174.900 0.155 0.000 1.180 214 G CA 0.963 46.156 45.100 0.155 0.000 0.774 214 G HN 0.486 nan 8.290 nan 0.000 0.562 215 K N 0.499 120.967 120.400 0.115 0.000 2.009 215 K HA 0.006 4.335 4.320 0.014 0.000 0.210 215 K C 2.793 179.487 176.600 0.156 0.000 1.049 215 K CA 1.484 57.841 56.287 0.117 0.000 0.929 215 K CB -0.389 32.155 32.500 0.073 0.000 0.714 215 K HN 0.212 nan 8.250 nan 0.000 0.440 216 A N 0.263 123.158 122.820 0.125 0.000 2.019 216 A HA -0.076 4.253 4.320 0.014 0.000 0.219 216 A C 2.136 179.808 177.584 0.148 0.000 1.164 216 A CA 1.450 53.557 52.037 0.117 0.000 0.644 216 A CB -0.319 18.737 19.000 0.094 0.000 0.805 216 A HN 0.203 nan 8.150 nan 0.000 0.449 217 V N -1.324 118.709 119.914 0.198 0.000 2.535 217 V HA -0.126 4.003 4.120 0.014 0.000 0.246 217 V C 2.120 178.336 176.094 0.202 0.000 1.045 217 V CA 1.543 64.000 62.300 0.262 0.000 1.058 217 V CB -0.880 31.139 31.823 0.326 0.000 0.689 217 V HN 0.646 nan 8.190 nan 0.000 0.461 218 F N 2.392 122.384 119.950 0.070 0.000 2.011 218 F HA -0.120 4.416 4.527 0.015 0.000 0.296 218 F C 2.259 178.037 175.800 -0.036 0.000 1.144 218 F CA 2.153 60.164 58.000 0.018 0.000 1.185 218 F CB -1.147 37.853 39.000 -0.000 0.000 0.961 218 F HN 0.138 nan 8.300 nan 0.000 0.485 219 G N -0.784 107.868 108.800 -0.247 0.000 2.440 219 G HA2 -0.328 3.641 3.960 0.014 0.000 0.218 219 G HA3 -0.328 3.641 3.960 0.014 0.000 0.218 219 G C 1.581 176.247 174.900 -0.389 0.000 1.154 219 G CA 0.878 45.737 45.100 -0.400 0.000 0.767 219 G HN 0.535 nan 8.290 nan 0.000 0.552 220 Q N -0.126 119.507 119.800 -0.278 0.000 2.079 220 Q HA 0.045 4.394 4.340 0.014 0.000 0.200 220 Q C 2.936 178.527 176.000 -0.681 0.000 0.974 220 Q CA 1.212 56.799 55.803 -0.359 0.000 0.840 220 Q CB -0.266 28.353 28.738 -0.199 0.000 0.898 220 Q HN 0.427 nan 8.270 nan 0.000 0.430 221 A N -0.082 122.306 122.820 -0.720 0.000 1.917 221 A HA -0.186 4.143 4.320 0.014 0.000 0.219 221 A C 2.196 179.470 177.584 -0.517 0.000 1.182 221 A CA 1.723 53.264 52.037 -0.826 0.000 0.633 221 A CB -0.874 18.020 19.000 -0.176 0.000 0.819 221 A HN 0.303 nan 8.150 nan 0.000 0.448 222 V N -0.384 119.239 119.914 -0.485 0.000 2.261 222 V HA -0.245 3.883 4.120 0.014 0.000 0.246 222 V C 2.762 178.675 176.094 -0.303 0.000 1.047 222 V CA 2.556 64.628 62.300 -0.379 0.000 1.015 222 V CB -1.346 30.189 31.823 -0.480 0.000 0.642 222 V HN 0.623 nan 8.190 nan 0.000 0.446 223 T N -0.854 113.498 114.554 -0.336 0.000 2.777 223 T HA -0.200 4.158 4.350 0.014 0.000 0.266 223 T C 1.975 176.499 174.700 -0.293 0.000 1.040 223 T CA 1.237 63.174 62.100 -0.272 0.000 1.141 223 T CB -0.255 68.460 68.868 -0.256 0.000 0.868 223 T HN 0.416 nan 8.240 nan 0.000 0.444 224 Q N 0.531 120.086 119.800 -0.409 0.000 2.061 224 Q HA -0.022 4.326 4.340 0.014 0.000 0.204 224 Q C 2.429 178.300 176.000 -0.215 0.000 0.984 224 Q CA 1.377 56.927 55.803 -0.421 0.000 0.846 224 Q CB -0.356 28.027 28.738 -0.592 0.000 0.902 224 Q HN 0.566 nan 8.270 nan 0.000 0.421 225 M N 0.327 119.850 119.600 -0.129 0.000 2.123 225 M HA -0.135 4.353 4.480 0.014 0.000 0.263 225 M C 2.519 178.806 176.300 -0.021 0.000 1.069 225 M CA 1.664 56.970 55.300 0.010 0.000 1.133 225 M CB -0.380 32.249 32.600 0.048 0.000 1.356 225 M HN 0.185 nan 8.290 nan 0.000 0.415 226 S N 0.270 115.925 115.700 -0.075 0.000 2.368 226 S HA -0.173 4.305 4.470 0.014 0.000 0.225 226 S C 1.459 176.025 174.600 -0.056 0.000 1.030 226 S CA 1.555 59.720 58.200 -0.060 0.000 0.999 226 S CB -0.639 62.512 63.200 -0.082 0.000 0.844 226 S HN 0.368 nan 8.310 nan 0.000 0.459 227 D N 1.295 121.636 120.400 -0.098 0.000 2.144 227 D HA -0.032 4.617 4.640 0.014 0.000 0.200 227 D C 2.186 178.453 176.300 -0.055 0.000 0.978 227 D CA 1.345 55.289 54.000 -0.094 0.000 0.833 227 D CB -0.651 40.057 40.800 -0.154 0.000 0.961 227 D HN 0.503 nan 8.370 nan 0.000 0.470 228 S N -0.057 115.616 115.700 -0.045 0.000 2.368 228 S HA -0.115 4.363 4.470 0.014 0.000 0.225 228 S C 2.171 176.810 174.600 0.064 0.000 1.030 228 S CA 0.852 59.082 58.200 0.049 0.000 0.999 228 S CB -0.235 63.055 63.200 0.149 0.000 0.844 228 S HN 0.024 nan 8.310 nan 0.000 0.459 229 V N 2.321 122.267 119.914 0.052 0.000 2.287 229 V HA -0.161 3.968 4.120 0.014 0.000 0.248 229 V C 2.720 178.839 176.094 0.041 0.000 1.053 229 V CA 2.272 64.605 62.300 0.056 0.000 1.027 229 V CB -0.864 30.993 31.823 0.055 0.000 0.646 229 V HN 0.437 nan 8.190 nan 0.000 0.447 230 R N 0.610 121.123 120.500 0.022 0.000 2.091 230 R HA -0.150 4.199 4.340 0.014 0.000 0.238 230 R C 2.342 178.650 176.300 0.014 0.000 1.136 230 R CA 1.739 57.849 56.100 0.016 0.000 0.959 230 R CB -0.557 29.742 30.300 -0.001 0.000 0.856 230 R HN 0.467 nan 8.270 nan 0.000 0.437 231 R N -0.739 119.770 120.500 0.015 0.000 2.081 231 R HA -0.086 4.262 4.340 0.014 0.000 0.235 231 R C 2.278 178.580 176.300 0.003 0.000 1.131 231 R CA 1.582 57.693 56.100 0.018 0.000 0.960 231 R CB -0.722 29.603 30.300 0.041 0.000 0.856 231 R HN 0.157 nan 8.270 nan 0.000 0.436 232 V N 1.400 121.315 119.914 0.001 0.000 2.548 232 V HA -0.140 3.988 4.120 0.014 0.000 0.249 232 V C 2.102 178.133 176.094 -0.105 0.000 1.055 232 V CA 1.307 63.578 62.300 -0.050 0.000 1.065 232 V CB -0.164 31.633 31.823 -0.044 0.000 0.681 232 V HN 0.263 nan 8.190 nan 0.000 0.462 233 L N -0.337 120.866 121.223 -0.033 0.000 2.012 233 L HA -0.187 4.162 4.340 0.014 0.000 0.210 233 L C 2.417 179.262 176.870 -0.042 0.000 1.073 233 L CA 2.075 56.914 54.840 -0.001 0.000 0.748 233 L CB -0.851 41.266 42.059 0.097 0.000 0.891 233 L HN 0.317 nan 8.230 nan 0.000 0.431 234 D N -0.089 120.298 120.400 -0.021 0.000 2.149 234 D HA -0.163 4.485 4.640 0.014 0.000 0.198 234 D C 2.356 178.623 176.300 -0.056 0.000 0.990 234 D CA 1.148 55.135 54.000 -0.022 0.000 0.839 234 D CB -0.099 40.697 40.800 -0.007 0.000 0.948 234 D HN 0.240 nan 8.370 nan 0.000 0.460 235 R N -0.058 120.393 120.500 -0.081 0.000 2.092 235 R HA -0.018 4.330 4.340 0.014 0.000 0.231 235 R C 2.114 178.314 176.300 -0.166 0.000 1.119 235 R CA 0.596 56.638 56.100 -0.097 0.000 0.970 235 R CB -0.023 30.229 30.300 -0.080 0.000 0.864 235 R HN 0.073 nan 8.270 nan 0.000 0.440 236 V N -0.525 119.211 119.914 -0.296 0.000 3.506 236 V HA 0.165 4.293 4.120 0.014 0.000 0.263 236 V C 1.034 176.879 176.094 -0.415 0.000 1.203 236 V CA 0.872 62.879 62.300 -0.488 0.000 1.133 236 V CB 0.356 31.580 31.823 -0.998 0.000 0.802 236 V HN 0.663 nan 8.190 nan 0.000 0.459 237 G N -0.506 108.166 108.800 -0.214 0.000 2.212 237 G HA2 -0.224 3.744 3.960 0.014 0.000 0.255 237 G HA3 -0.224 3.744 3.960 0.014 0.000 0.255 237 G C -0.411 174.590 174.900 0.167 0.000 1.062 237 G CA -0.219 44.866 45.100 -0.026 0.000 0.815 237 G HN 0.343 nan 8.290 nan 0.000 0.497 238 W N 0.317 121.618 121.300 0.002 0.000 2.570 238 W HA 0.652 5.325 4.660 0.021 0.000 0.337 238 W C 0.642 177.154 176.519 -0.012 0.000 1.067 238 W CA -1.495 55.847 57.345 -0.005 0.000 1.229 238 W CB 0.726 30.184 29.460 -0.003 0.000 1.355 238 W HN 0.261 nan 8.180 nan 0.000 0.555 239 Q N 0.835 120.757 119.800 0.202 0.000 2.256 239 Q HA 0.447 4.795 4.340 0.014 0.000 0.232 239 Q C 1.229 177.276 176.000 0.078 0.000 0.965 239 Q CA -0.265 55.597 55.803 0.098 0.000 0.908 239 Q CB 1.349 30.111 28.738 0.040 0.000 1.209 239 Q HN 0.574 nan 8.270 nan 0.000 0.489 240 A N 0.911 123.756 122.820 0.041 0.000 1.908 240 A HA -0.232 4.096 4.320 0.014 0.000 0.218 240 A C 2.094 179.652 177.584 -0.042 0.000 1.181 240 A CA 2.235 54.281 52.037 0.015 0.000 0.627 240 A CB -0.908 18.093 19.000 0.003 0.000 0.818 240 A HN 0.818 nan 8.150 nan 0.000 0.445 241 S N -0.141 115.524 115.700 -0.060 0.000 2.442 241 S HA -0.154 4.324 4.470 0.014 0.000 0.236 241 S C 1.115 175.597 174.600 -0.197 0.000 1.007 241 S CA 1.338 59.471 58.200 -0.111 0.000 0.965 241 S CB -0.415 62.734 63.200 -0.086 0.000 0.773 241 S HN 0.547 nan 8.310 nan 0.000 0.504 242 D N 1.028 121.311 120.400 -0.195 0.000 2.317 242 D HA 0.164 4.813 4.640 0.014 0.000 0.211 242 D C 0.484 176.470 176.300 -0.524 0.000 0.966 242 D CA 0.181 53.971 54.000 -0.350 0.000 0.876 242 D CB -0.145 40.464 40.800 -0.317 0.000 0.927 242 D HN 0.411 nan 8.370 nan 0.000 0.519 243 L N 1.030 122.047 121.223 -0.345 0.000 2.410 243 L HA 0.006 4.355 4.340 0.014 0.000 0.273 243 L C 1.294 177.921 176.870 -0.404 0.000 1.144 243 L CA 0.017 54.678 54.840 -0.298 0.000 0.863 243 L CB 0.739 42.748 42.059 -0.083 0.000 1.140 243 L HN -0.031 nan 8.230 nan 0.000 0.463 244 H N 1.473 120.320 119.070 -0.371 0.000 2.431 244 H HA 0.146 4.710 4.556 0.013 0.000 0.295 244 H C -0.292 174.627 175.328 -0.681 0.000 1.038 244 H CA 0.642 56.346 56.048 -0.574 0.000 1.360 244 H CB 0.352 29.643 29.762 -0.785 0.000 1.433 244 H HN 0.463 nan 8.280 nan 0.000 0.536 245 H N -0.076 119.024 119.070 0.050 0.000 2.840 245 H HA 0.276 4.839 4.556 0.013 0.000 0.340 245 H C -1.377 173.961 175.328 0.016 0.000 1.004 245 H CA -0.893 55.155 56.048 0.001 0.000 1.288 245 H CB 2.051 31.780 29.762 -0.054 0.000 1.607 245 H HN 0.020 nan 8.280 nan 0.000 0.522 246 L N 3.929 125.220 121.223 0.112 0.000 2.305 246 L HA 0.369 4.717 4.340 0.014 0.000 0.284 246 L C -0.856 176.052 176.870 0.063 0.000 1.013 246 L CA -0.649 54.243 54.840 0.086 0.000 0.819 246 L CB 1.276 43.368 42.059 0.056 0.000 1.227 246 L HN 0.378 nan 8.230 nan 0.000 0.417 247 V N 7.541 127.494 119.914 0.065 0.000 2.250 247 V HA 0.449 4.577 4.120 0.014 0.000 0.268 247 V C -2.178 173.956 176.094 0.068 0.000 1.043 247 V CA -1.138 61.184 62.300 0.036 0.000 0.814 247 V CB 0.719 32.544 31.823 0.003 0.000 1.072 247 V HN 0.671 nan 8.190 nan 0.000 0.451 248 P HA 0.226 nan 4.420 nan 0.000 0.282 248 P C -0.414 176.949 177.300 0.104 0.000 1.259 248 P CA -0.481 62.675 63.100 0.093 0.000 0.826 248 P CB 0.783 32.517 31.700 0.057 0.000 1.064 249 H N 1.834 120.951 119.070 0.078 0.000 3.125 249 H HA -0.045 4.519 4.556 0.014 0.000 0.310 249 H C 0.246 175.591 175.328 0.029 0.000 0.980 249 H CA 0.771 56.855 56.048 0.060 0.000 1.422 249 H CB 0.099 29.927 29.762 0.110 0.000 1.432 249 H HN 0.144 nan 8.280 nan 0.000 0.577 250 Q N 5.158 124.724 119.800 -0.390 0.000 3.026 250 Q HA 0.163 4.511 4.340 0.014 0.000 0.258 250 Q C 1.002 176.639 176.000 -0.604 0.000 1.388 250 Q CA 0.429 56.006 55.803 -0.377 0.000 1.000 250 Q CB 0.338 28.949 28.738 -0.211 0.000 1.634 250 Q HN 0.805 nan 8.270 nan 0.000 0.571 251 A N 2.710 125.138 122.820 -0.653 0.000 1.872 251 A HA -0.103 4.225 4.320 0.014 0.000 0.214 251 A C 0.902 178.347 177.584 -0.231 0.000 1.187 251 A CA 1.698 53.458 52.037 -0.462 0.000 0.614 251 A CB 0.067 18.990 19.000 -0.129 0.000 0.826 251 A HN 0.706 nan 8.150 nan 0.000 0.442 252 N N -4.990 113.616 118.700 -0.156 0.000 3.261 252 N HA 0.132 4.880 4.740 0.014 0.000 0.248 252 N C 0.088 175.546 175.510 -0.086 0.000 1.498 252 N CA 0.221 53.199 53.050 -0.121 0.000 0.884 252 N CB -0.163 38.282 38.487 -0.070 0.000 1.428 252 N HN -0.179 nan 8.380 nan 0.000 0.517 253 T N 0.257 114.759 114.554 -0.087 0.000 2.708 253 T HA -0.008 4.350 4.350 0.014 0.000 0.266 253 T C 1.468 176.149 174.700 -0.032 0.000 1.037 253 T CA 1.382 63.439 62.100 -0.073 0.000 1.146 253 T CB -0.238 68.579 68.868 -0.086 0.000 0.865 253 T HN 0.388 nan 8.240 nan 0.000 0.435 254 R N 0.342 120.837 120.500 -0.007 0.000 2.120 254 R HA 0.053 4.402 4.340 0.014 0.000 0.234 254 R C 2.429 178.818 176.300 0.150 0.000 1.123 254 R CA 1.005 57.141 56.100 0.059 0.000 0.975 254 R CB -0.551 29.766 30.300 0.029 0.000 0.866 254 R HN 0.422 nan 8.270 nan 0.000 0.446 255 I N 0.972 121.639 120.570 0.163 0.000 2.286 255 I HA -0.293 3.885 4.170 0.014 0.000 0.248 255 I C 2.197 178.315 176.117 0.002 0.000 1.115 255 I CA 1.230 62.580 61.300 0.083 0.000 1.392 255 I CB -0.204 37.821 38.000 0.042 0.000 1.065 255 I HN 0.126 nan 8.210 nan 0.000 0.418 256 L N 0.348 121.566 121.223 -0.009 0.000 1.994 256 L HA -0.190 4.159 4.340 0.014 0.000 0.208 256 L C 2.837 179.698 176.870 -0.015 0.000 1.071 256 L CA 1.502 56.328 54.840 -0.024 0.000 0.745 256 L CB -0.804 41.232 42.059 -0.040 0.000 0.892 256 L HN 0.215 nan 8.230 nan 0.000 0.431 257 A N -0.111 122.704 122.820 -0.007 0.000 1.969 257 A HA -0.106 4.223 4.320 0.014 0.000 0.218 257 A C 2.493 180.075 177.584 -0.004 0.000 1.169 257 A CA 1.554 53.588 52.037 -0.006 0.000 0.635 257 A CB -0.649 18.348 19.000 -0.004 0.000 0.810 257 A HN 0.407 nan 8.150 nan 0.000 0.445 258 A N -0.560 122.264 122.820 0.007 0.000 1.969 258 A HA 0.048 4.377 4.320 0.014 0.000 0.218 258 A C 2.183 179.738 177.584 -0.049 0.000 1.169 258 A CA 1.626 53.657 52.037 -0.009 0.000 0.635 258 A CB -0.735 18.268 19.000 0.006 0.000 0.810 258 A HN 0.342 nan 8.150 nan 0.000 0.445 259 V N -0.146 119.737 119.914 -0.052 0.000 2.307 259 V HA -0.242 3.886 4.120 0.014 0.000 0.245 259 V C 3.070 179.144 176.094 -0.033 0.000 1.045 259 V CA 1.875 64.143 62.300 -0.053 0.000 1.024 259 V CB -1.246 30.555 31.823 -0.038 0.000 0.651 259 V HN 0.608 nan 8.190 nan 0.000 0.449 260 A N 0.287 123.094 122.820 -0.022 0.000 1.883 260 A HA -0.345 3.984 4.320 0.014 0.000 0.217 260 A C 2.047 179.617 177.584 -0.022 0.000 1.186 260 A CA 2.387 54.413 52.037 -0.018 0.000 0.624 260 A CB -0.852 18.139 19.000 -0.015 0.000 0.822 260 A HN 0.620 nan 8.150 nan 0.000 0.444 261 D N -0.955 119.431 120.400 -0.022 0.000 2.116 261 D HA -0.207 4.441 4.640 0.014 0.000 0.193 261 D C 2.046 178.329 176.300 -0.028 0.000 0.998 261 D CA 1.818 55.804 54.000 -0.022 0.000 0.836 261 D CB -0.154 40.636 40.800 -0.017 0.000 0.951 261 D HN 0.374 nan 8.370 nan 0.000 0.449 262 Q N -0.475 119.303 119.800 -0.038 0.000 2.181 262 Q HA -0.068 4.280 4.340 0.014 0.000 0.205 262 Q C 2.310 178.290 176.000 -0.034 0.000 0.980 262 Q CA 0.757 56.534 55.803 -0.044 0.000 0.862 262 Q CB -0.199 28.501 28.738 -0.064 0.000 0.905 262 Q HN 0.462 nan 8.270 nan 0.000 0.429 263 L N 0.374 121.581 121.223 -0.027 0.000 2.591 263 L HA 0.018 4.366 4.340 0.014 0.000 0.228 263 L C 0.162 177.021 176.870 -0.018 0.000 1.133 263 L CA -0.094 54.735 54.840 -0.018 0.000 0.880 263 L CB -0.001 42.052 42.059 -0.009 0.000 1.033 263 L HN 0.120 nan 8.230 nan 0.000 0.450 264 D N 0.821 121.208 120.400 -0.021 0.000 2.708 264 D HA -0.223 4.425 4.640 0.014 0.000 0.236 264 D C -0.386 175.899 176.300 -0.026 0.000 1.146 264 D CA 0.593 54.580 54.000 -0.022 0.000 0.662 264 D CB -0.710 40.078 40.800 -0.021 0.000 1.059 264 D HN 0.066 nan 8.370 nan 0.000 0.428 265 L N 0.114 121.322 121.223 -0.026 0.000 2.317 265 L HA 0.626 4.974 4.340 0.014 0.000 0.281 265 L C -2.109 174.741 176.870 -0.032 0.000 1.024 265 L CA -1.743 53.078 54.840 -0.033 0.000 0.810 265 L CB 1.291 43.334 42.059 -0.026 0.000 1.240 265 L HN -0.201 nan 8.230 nan 0.000 0.427 266 P HA 0.021 nan 4.420 nan 0.000 0.264 266 P C 0.825 178.109 177.300 -0.025 0.000 1.193 266 P CA -0.113 62.968 63.100 -0.033 0.000 0.763 266 P CB 0.713 32.389 31.700 -0.041 0.000 0.810 267 V N 4.044 123.946 119.914 -0.019 0.000 2.469 267 V HA -0.262 3.866 4.120 0.014 0.000 0.251 267 V C 2.219 178.308 176.094 -0.009 0.000 1.064 267 V CA 2.240 64.532 62.300 -0.014 0.000 1.066 267 V CB -1.218 30.596 31.823 -0.014 0.000 0.667 267 V HN 0.700 nan 8.190 nan 0.000 0.461 268 E N 0.753 120.947 120.200 -0.009 0.000 2.267 268 E HA -0.261 4.097 4.350 0.014 0.000 0.197 268 E C 2.052 178.657 176.600 0.009 0.000 0.998 268 E CA 1.246 57.645 56.400 -0.001 0.000 0.830 268 E CB -0.335 29.362 29.700 -0.004 0.000 0.751 268 E HN 0.580 nan 8.360 nan 0.000 0.491 269 R N 0.894 121.393 120.500 -0.001 0.000 2.276 269 R HA 0.111 4.460 4.340 0.014 0.000 0.203 269 R C 0.208 176.529 176.300 0.034 0.000 1.017 269 R CA 0.165 56.269 56.100 0.008 0.000 1.010 269 R CB 0.307 30.584 30.300 -0.039 0.000 0.900 269 R HN 0.019 nan 8.270 nan 0.000 0.469 270 V N 2.396 122.321 119.914 0.019 0.000 2.455 270 V HA 0.052 4.180 4.120 0.014 0.000 0.273 270 V C 0.400 176.506 176.094 0.019 0.000 1.045 270 V CA -0.277 62.034 62.300 0.018 0.000 0.976 270 V CB 1.495 33.319 31.823 0.002 0.000 0.993 270 V HN -0.106 nan 8.190 nan 0.000 0.475 271 V N 5.066 124.990 119.914 0.018 0.000 2.455 271 V HA 0.415 4.543 4.120 0.014 0.000 0.273 271 V C 0.421 176.508 176.094 -0.013 0.000 1.045 271 V CA 0.384 62.690 62.300 0.010 0.000 0.976 271 V CB 1.160 32.962 31.823 -0.035 0.000 0.993 271 V HN 0.921 nan 8.190 nan 0.000 0.475 272 S N 3.890 119.577 115.700 -0.021 0.000 2.572 272 S HA 0.486 4.965 4.470 0.014 0.000 0.274 272 S C -0.069 174.365 174.600 -0.278 0.000 1.150 272 S CA -0.724 57.410 58.200 -0.110 0.000 0.944 272 S CB 1.202 64.351 63.200 -0.086 0.000 1.071 272 S HN 0.890 nan 8.310 nan 0.000 0.479 273 N N 4.833 123.323 118.700 -0.351 0.000 2.299 273 N HA 0.097 4.846 4.740 0.014 0.000 0.246 273 N C 0.912 176.268 175.510 -0.257 0.000 1.254 273 N CA -0.343 52.415 53.050 -0.487 0.000 0.879 273 N CB -0.362 37.726 38.487 -0.665 0.000 1.214 273 N HN 0.613 nan 8.380 nan 0.000 0.510 274 I N 0.624 121.079 120.570 -0.192 0.000 2.423 274 I HA -0.204 3.975 4.170 0.014 0.000 0.254 274 I C 2.000 178.042 176.117 -0.125 0.000 1.151 274 I CA 1.095 62.304 61.300 -0.151 0.000 1.421 274 I CB 0.120 38.029 38.000 -0.152 0.000 1.079 274 I HN 0.250 nan 8.210 nan 0.000 0.431 275 A N 0.120 122.866 122.820 -0.123 0.000 1.972 275 A HA -0.216 4.113 4.320 0.014 0.000 0.219 275 A C 2.131 179.671 177.584 -0.074 0.000 1.169 275 A CA 1.785 53.766 52.037 -0.092 0.000 0.635 275 A CB -0.424 18.526 19.000 -0.083 0.000 0.810 275 A HN 0.592 nan 8.150 nan 0.000 0.446 276 E N -0.952 119.199 120.200 -0.081 0.000 2.307 276 E HA 0.027 4.386 4.350 0.014 0.000 0.195 276 E C 1.528 178.145 176.600 0.028 0.000 0.975 276 E CA 1.064 57.446 56.400 -0.031 0.000 0.878 276 E CB 0.287 29.966 29.700 -0.035 0.000 0.845 276 E HN 0.613 nan 8.360 nan 0.000 0.488 277 V N -3.545 116.366 119.914 -0.004 0.000 3.502 277 V HA 0.453 4.581 4.120 0.014 0.000 0.288 277 V C 0.843 176.941 176.094 0.007 0.000 1.461 277 V CA 0.236 62.569 62.300 0.055 0.000 1.029 277 V CB 0.116 31.927 31.823 -0.019 0.000 0.843 277 V HN 0.219 nan 8.190 nan 0.000 0.438 278 G N 2.018 110.789 108.800 -0.049 0.000 2.645 278 G HA2 -0.303 3.665 3.960 0.014 0.000 0.246 278 G HA3 -0.303 3.665 3.960 0.014 0.000 0.246 278 G C -0.292 174.540 174.900 -0.114 0.000 1.322 278 G CA 0.272 45.322 45.100 -0.085 0.000 0.898 278 G HN 0.912 nan 8.290 nan 0.000 0.573 279 N N 0.955 119.554 118.700 -0.169 0.000 2.437 279 N HA 0.422 5.170 4.740 0.014 0.000 0.243 279 N C 1.250 176.759 175.510 -0.002 0.000 1.041 279 N CA 0.571 53.514 53.050 -0.178 0.000 0.940 279 N CB 0.727 38.932 38.487 -0.470 0.000 1.133 279 N HN 1.023 nan 8.380 nan 0.000 0.506 280 T N 0.133 114.691 114.554 0.007 0.000 3.176 280 T HA 0.215 4.573 4.350 0.014 0.000 0.263 280 T C 1.166 175.831 174.700 -0.058 0.000 1.021 280 T CA -0.024 62.074 62.100 -0.004 0.000 0.905 280 T CB -0.450 68.406 68.868 -0.020 0.000 1.057 280 T HN 0.219 nan 8.240 nan 0.000 0.558 281 V N 1.314 121.208 119.914 -0.034 0.000 0.689 281 V HA -0.417 3.712 4.120 0.014 0.000 0.092 281 V C 2.472 178.493 176.094 -0.122 0.000 0.794 281 V CA 1.340 63.520 62.300 -0.201 0.000 3.101 281 V CB -2.250 29.172 31.823 -0.669 0.000 0.198 281 V HN 0.622 nan 8.190 nan 0.000 0.106 282 A N -0.040 122.720 122.820 -0.100 0.000 2.019 282 A HA 0.186 4.515 4.320 0.014 0.000 0.219 282 A C 2.058 179.653 177.584 0.018 0.000 1.164 282 A CA 3.118 55.159 52.037 0.006 0.000 0.644 282 A CB -0.760 18.276 19.000 0.059 0.000 0.805 282 A HN 1.918 nan 8.150 nan 0.000 0.449 283 A N 0.201 123.007 122.820 -0.023 0.000 2.167 283 A HA 0.099 4.428 4.320 0.014 0.000 0.214 283 A C 2.317 179.831 177.584 -0.116 0.000 1.151 283 A CA 1.509 53.504 52.037 -0.070 0.000 0.735 283 A CB -0.708 18.268 19.000 -0.040 0.000 0.802 283 A HN 0.873 nan 8.150 nan 0.000 0.467 284 S N 0.510 116.182 115.700 -0.046 0.000 2.356 284 S HA -0.152 4.326 4.470 0.014 0.000 0.223 284 S C 1.851 176.400 174.600 -0.085 0.000 1.032 284 S CA 1.429 59.618 58.200 -0.018 0.000 1.005 284 S CB -0.708 62.581 63.200 0.148 0.000 0.867 284 S HN 0.486 nan 8.310 nan 0.000 0.449 285 I N 2.865 123.361 120.570 -0.123 0.000 2.163 285 I HA -0.060 4.118 4.170 0.014 0.000 0.240 285 I C -0.449 175.464 176.117 -0.341 0.000 1.081 285 I CA 1.143 62.335 61.300 -0.180 0.000 1.353 285 I CB -1.265 36.684 38.000 -0.084 0.000 1.054 285 I HN 0.312 nan 8.210 nan 0.000 0.407 286 P HA -0.109 nan 4.420 nan 0.000 0.221 286 P C 1.967 179.142 177.300 -0.209 0.000 1.150 286 P CA 1.362 64.179 63.100 -0.471 0.000 0.800 286 P CB 0.029 31.339 31.700 -0.649 0.000 0.787 287 L N -0.391 120.723 121.223 -0.183 0.000 2.093 287 L HA -0.115 4.234 4.340 0.014 0.000 0.208 287 L C 2.764 179.586 176.870 -0.080 0.000 1.085 287 L CA 1.524 56.298 54.840 -0.110 0.000 0.755 287 L CB -1.110 40.884 42.059 -0.109 0.000 0.904 287 L HN -0.054 nan 8.230 nan 0.000 0.435 288 A N 0.080 122.841 122.820 -0.098 0.000 1.902 288 A HA -0.165 4.164 4.320 0.014 0.000 0.217 288 A C 2.247 179.794 177.584 -0.062 0.000 1.181 288 A CA 1.311 53.308 52.037 -0.067 0.000 0.623 288 A CB -0.679 18.273 19.000 -0.082 0.000 0.818 288 A HN 0.336 nan 8.150 nan 0.000 0.443 289 L N -0.724 120.425 121.223 -0.123 0.000 2.012 289 L HA -0.260 4.088 4.340 0.014 0.000 0.210 289 L C 3.124 179.925 176.870 -0.115 0.000 1.073 289 L CA 1.261 55.989 54.840 -0.187 0.000 0.748 289 L CB -0.579 41.395 42.059 -0.143 0.000 0.891 289 L HN 0.458 nan 8.230 nan 0.000 0.431 290 A N -0.664 122.132 122.820 -0.040 0.000 1.933 290 A HA -0.306 4.022 4.320 0.014 0.000 0.218 290 A C 2.087 179.665 177.584 -0.011 0.000 1.175 290 A CA 2.012 54.046 52.037 -0.006 0.000 0.628 290 A CB -0.860 18.140 19.000 0.001 0.000 0.814 290 A HN 0.581 nan 8.150 nan 0.000 0.444 291 H N -0.446 118.569 119.070 -0.092 0.000 2.321 291 H HA -0.029 4.535 4.556 0.013 0.000 0.300 291 H C 2.150 177.418 175.328 -0.100 0.000 1.087 291 H CA 2.164 58.160 56.048 -0.087 0.000 1.319 291 H CB -0.621 29.088 29.762 -0.088 0.000 1.379 291 H HN 0.313 nan 8.280 nan 0.000 0.501 292 G N 0.473 109.161 108.800 -0.187 0.000 2.440 292 G HA2 -0.259 3.710 3.960 0.014 0.000 0.218 292 G HA3 -0.259 3.710 3.960 0.014 0.000 0.218 292 G C 1.701 176.441 174.900 -0.267 0.000 1.154 292 G CA 0.927 45.857 45.100 -0.283 0.000 0.767 292 G HN 0.435 nan 8.290 nan 0.000 0.552 293 L N 0.458 121.566 121.223 -0.192 0.000 2.056 293 L HA 0.103 4.451 4.340 0.014 0.000 0.207 293 L C 2.916 179.736 176.870 -0.083 0.000 1.078 293 L CA 1.528 56.316 54.840 -0.085 0.000 0.749 293 L CB -0.480 41.597 42.059 0.031 0.000 0.901 293 L HN 0.111 nan 8.230 nan 0.000 0.433 294 R N -0.930 119.505 120.500 -0.108 0.000 2.091 294 R HA -0.156 4.193 4.340 0.014 0.000 0.238 294 R C 1.955 178.173 176.300 -0.137 0.000 1.136 294 R CA 1.431 57.470 56.100 -0.103 0.000 0.959 294 R CB -0.303 29.936 30.300 -0.101 0.000 0.856 294 R HN 0.501 nan 8.270 nan 0.000 0.437 295 Q N -0.708 118.953 119.800 -0.232 0.000 2.451 295 Q HA 0.039 4.388 4.340 0.014 0.000 0.206 295 Q C 0.986 176.906 176.000 -0.134 0.000 0.947 295 Q CA 0.832 56.507 55.803 -0.214 0.000 0.937 295 Q CB 0.749 29.281 28.738 -0.343 0.000 1.025 295 Q HN 0.596 nan 8.270 nan 0.000 0.511 296 G N 1.474 110.207 108.800 -0.113 0.000 2.179 296 G HA2 -0.292 3.677 3.960 0.014 0.000 0.257 296 G HA3 -0.292 3.677 3.960 0.014 0.000 0.257 296 G C 0.798 175.653 174.900 -0.076 0.000 1.010 296 G CA 0.575 45.633 45.100 -0.070 0.000 0.736 296 G HN 0.435 nan 8.290 nan 0.000 0.513 297 I N -0.292 120.202 120.570 -0.127 0.000 2.439 297 I HA 0.086 4.264 4.170 0.014 0.000 0.251 297 I C 1.534 177.570 176.117 -0.135 0.000 1.139 297 I CA 0.659 61.896 61.300 -0.105 0.000 1.438 297 I CB -0.050 37.869 38.000 -0.135 0.000 1.085 297 I HN 0.168 nan 8.210 nan 0.000 0.427 298 L N 2.062 123.105 121.223 -0.301 0.000 2.319 298 L HA 0.221 4.570 4.340 0.014 0.000 0.280 298 L C 0.222 177.033 176.870 -0.097 0.000 1.099 298 L CA -0.084 54.423 54.840 -0.554 0.000 0.828 298 L CB 0.301 41.852 42.059 -0.847 0.000 1.150 298 L HN 0.116 nan 8.230 nan 0.000 0.442 299 R N 2.031 122.612 120.500 0.135 0.000 2.357 299 R HA 0.171 4.519 4.340 0.014 0.000 0.296 299 R C -0.745 175.688 176.300 0.222 0.000 1.052 299 R CA -0.935 55.267 56.100 0.170 0.000 0.988 299 R CB 0.830 31.177 30.300 0.079 0.000 1.025 299 R HN 0.483 nan 8.270 nan 0.000 0.469 300 D N 1.892 122.381 120.400 0.148 0.000 2.451 300 D HA 0.033 4.682 4.640 0.014 0.000 0.254 300 D C 1.329 177.664 176.300 0.059 0.000 1.204 300 D CA 1.229 55.295 54.000 0.110 0.000 0.896 300 D CB 0.741 41.566 40.800 0.043 0.000 1.136 300 D HN 0.847 nan 8.370 nan 0.000 0.499 301 G N 2.208 111.056 108.800 0.081 0.000 2.162 301 G HA2 -0.210 3.759 3.960 0.014 0.000 0.260 301 G HA3 -0.210 3.759 3.960 0.014 0.000 0.260 301 G C 0.765 175.670 174.900 0.009 0.000 0.976 301 G CA 0.047 45.174 45.100 0.045 0.000 0.655 301 G HN 0.824 nan 8.290 nan 0.000 0.533 302 G N -0.059 108.752 108.800 0.017 0.000 2.441 302 G HA2 0.403 4.371 3.960 0.014 0.000 0.243 302 G HA3 0.403 4.371 3.960 0.014 0.000 0.243 302 G C 0.162 175.102 174.900 0.067 0.000 1.281 302 G CA -0.225 44.772 45.100 -0.171 0.000 0.854 302 G HN 0.326 nan 8.290 nan 0.000 0.560 303 N N 1.090 119.806 118.700 0.027 0.000 2.452 303 N HA 0.162 4.911 4.740 0.014 0.000 0.266 303 N C -0.081 175.441 175.510 0.020 0.000 1.209 303 N CA 0.368 53.275 53.050 -0.238 0.000 0.929 303 N CB 1.259 39.135 38.487 -1.019 0.000 1.063 303 N HN 0.554 nan 8.380 nan 0.000 0.472 304 M N 1.980 121.746 119.600 0.277 0.000 2.457 304 M HA 0.443 4.931 4.480 0.014 0.000 0.300 304 M C -1.774 174.748 176.300 0.369 0.000 1.141 304 M CA -0.777 54.716 55.300 0.322 0.000 0.901 304 M CB 1.760 34.562 32.600 0.337 0.000 1.687 304 M HN 0.059 nan 8.290 nan 0.000 0.449 305 V N 5.353 125.425 119.914 0.264 0.000 2.588 305 V HA 0.516 4.644 4.120 0.014 0.000 0.304 305 V C -0.688 175.498 176.094 0.154 0.000 1.042 305 V CA -0.714 61.706 62.300 0.200 0.000 0.877 305 V CB 1.993 33.927 31.823 0.186 0.000 0.996 305 V HN 0.802 nan 8.190 nan 0.000 0.425 306 L N 3.613 124.921 121.223 0.142 0.000 2.309 306 L HA 0.795 5.143 4.340 0.014 0.000 0.282 306 L C 0.037 177.003 176.870 0.159 0.000 1.036 306 L CA -0.136 54.800 54.840 0.160 0.000 0.806 306 L CB 1.825 44.013 42.059 0.216 0.000 1.220 306 L HN 0.675 nan 8.230 nan 0.000 0.429 307 T N 1.451 116.111 114.554 0.177 0.000 2.933 307 T HA 0.752 5.110 4.350 0.014 0.000 0.305 307 T C -0.641 174.209 174.700 0.249 0.000 1.092 307 T CA -0.401 61.818 62.100 0.198 0.000 1.008 307 T CB 1.812 70.777 68.868 0.163 0.000 1.102 307 T HN 0.822 nan 8.240 nan 0.000 0.469 308 G N 2.186 111.163 108.800 0.295 0.000 2.619 308 G HA2 0.755 4.724 3.960 0.014 0.000 0.296 308 G HA3 0.755 4.724 3.960 0.014 0.000 0.296 308 G C -2.043 173.118 174.900 0.435 0.000 1.334 308 G CA -0.689 44.611 45.100 0.334 0.000 0.934 308 G HN 0.719 nan 8.290 nan 0.000 0.476 309 F N 0.550 120.657 119.950 0.261 0.000 2.608 309 F HA 0.789 5.323 4.527 0.013 0.000 0.309 309 F C 0.038 175.966 175.800 0.213 0.000 1.103 309 F CA 0.211 58.383 58.000 0.287 0.000 0.954 309 F CB 1.990 41.147 39.000 0.262 0.000 1.267 309 F HN 1.077 nan 8.300 nan 0.000 0.444 310 G N 2.071 110.389 108.800 -0.804 0.000 2.494 310 G HA2 0.575 4.544 3.960 0.014 0.000 0.308 310 G HA3 0.575 4.544 3.960 0.014 0.000 0.308 310 G C -1.459 173.162 174.900 -0.465 0.000 1.263 310 G CA -0.338 44.414 45.100 -0.580 0.000 0.840 310 G HN 1.113 nan 8.290 nan 0.000 0.479 311 A N -1.225 121.504 122.820 -0.152 0.000 2.520 311 A HA 0.583 4.911 4.320 0.014 0.000 0.235 311 A C 1.408 178.960 177.584 -0.052 0.000 1.065 311 A CA 1.844 53.867 52.037 -0.023 0.000 0.764 311 A CB -0.031 19.042 19.000 0.122 0.000 1.002 311 A HN 2.709 nan 8.150 nan 0.000 0.502 312 G N 0.497 109.305 108.800 0.013 0.000 4.025 312 G HA2 -0.074 3.894 3.960 0.014 0.000 0.195 312 G HA3 -0.074 3.894 3.960 0.014 0.000 0.195 312 G C 0.151 175.106 174.900 0.092 0.000 1.546 312 G CA -0.159 44.950 45.100 0.013 0.000 1.007 312 G HN 0.770 nan 8.290 nan 0.000 0.388 313 L N 2.467 123.763 121.223 0.121 0.000 2.464 313 L HA 0.575 4.923 4.340 0.014 0.000 0.264 313 L C 0.946 177.825 176.870 0.015 0.000 1.199 313 L CA 0.559 55.447 54.840 0.081 0.000 0.818 313 L CB 1.098 43.330 42.059 0.288 0.000 1.102 313 L HN 0.599 nan 8.230 nan 0.000 0.473 314 T N -1.999 112.523 114.554 -0.054 0.000 2.896 314 T HA 0.736 5.094 4.350 0.014 0.000 0.297 314 T C -1.168 173.658 174.700 0.210 0.000 1.108 314 T CA -0.783 61.260 62.100 -0.094 0.000 1.004 314 T CB 1.923 70.693 68.868 -0.163 0.000 1.159 314 T HN 0.727 nan 8.240 nan 0.000 0.499 315 W N -0.561 120.906 121.300 0.279 0.000 3.005 315 W HA 0.831 5.499 4.660 0.014 0.000 0.343 315 W C -0.733 175.942 176.519 0.261 0.000 1.243 315 W CA -0.887 56.642 57.345 0.306 0.000 1.186 315 W CB 0.740 30.416 29.460 0.360 0.000 1.453 315 W HN 1.249 nan 8.180 nan 0.000 0.575 316 G N 0.368 109.462 108.800 0.491 0.000 2.355 316 G HA2 0.558 4.527 3.960 0.014 0.000 0.296 316 G HA3 0.558 4.527 3.960 0.014 0.000 0.296 316 G C -1.816 173.243 174.900 0.264 0.000 1.507 316 G CA -0.650 44.636 45.100 0.310 0.000 0.823 316 G HN 0.821 nan 8.290 nan 0.000 0.569 317 S N -1.732 114.086 115.700 0.195 0.000 2.588 317 S HA 0.846 5.324 4.470 0.014 0.000 0.275 317 S C -1.225 173.383 174.600 0.014 0.000 1.130 317 S CA -0.675 57.601 58.200 0.127 0.000 0.855 317 S CB 2.023 65.291 63.200 0.114 0.000 1.116 317 S HN 1.672 nan 8.310 nan 0.000 0.472 318 V N 0.911 120.777 119.914 -0.080 0.000 2.808 318 V HA 0.865 4.994 4.120 0.014 0.000 0.308 318 V C -1.022 174.963 176.094 -0.182 0.000 1.099 318 V CA -0.543 61.544 62.300 -0.355 0.000 0.920 318 V CB 1.557 33.013 31.823 -0.612 0.000 1.014 318 V HN 1.192 nan 8.190 nan 0.000 0.425 319 A N 7.095 129.771 122.820 -0.239 0.000 2.312 319 A HA 0.985 5.313 4.320 0.014 0.000 0.326 319 A C -0.733 176.822 177.584 -0.049 0.000 1.172 319 A CA -0.427 51.547 52.037 -0.106 0.000 0.821 319 A CB 1.021 19.816 19.000 -0.341 0.000 1.166 319 A HN 1.798 nan 8.150 nan 0.000 0.493 320 L N -0.852 120.479 121.223 0.181 0.000 2.671 320 L HA 0.721 5.069 4.340 0.014 0.000 0.259 320 L C -0.853 176.250 176.870 0.389 0.000 1.021 320 L CA -1.136 53.834 54.840 0.216 0.000 0.871 320 L CB 1.774 43.927 42.059 0.157 0.000 1.472 320 L HN 0.635 nan 8.230 nan 0.000 0.410 321 R N 1.329 122.016 120.500 0.312 0.000 2.297 321 R HA 0.276 4.624 4.340 0.014 0.000 0.308 321 R C -1.026 175.426 176.300 0.254 0.000 1.029 321 R CA -0.464 55.806 56.100 0.284 0.000 0.929 321 R CB 1.480 31.905 30.300 0.208 0.000 1.046 321 R HN 0.715 nan 8.270 nan 0.000 0.461 322 W N 6.821 128.177 121.300 0.093 0.000 2.303 322 W HA 0.127 4.796 4.660 0.015 0.000 0.318 322 W C -2.388 174.150 176.519 0.032 0.000 1.362 322 W CA -1.526 55.855 57.345 0.060 0.000 1.234 322 W CB 0.959 30.445 29.460 0.044 0.000 1.248 322 W HN 0.405 nan 8.180 nan 0.000 0.546 323 P HA 0.195 nan 4.420 nan 0.000 0.281 323 P C -1.326 175.654 177.300 -0.534 0.000 1.281 323 P CA -0.309 62.500 63.100 -0.485 0.000 0.811 323 P CB 1.184 32.616 31.700 -0.447 0.000 1.154 324 K N 0.976 121.220 120.400 -0.261 0.000 2.315 324 K HA 0.315 4.643 4.320 0.014 0.000 0.291 324 K C -0.105 176.394 176.600 -0.169 0.000 1.074 324 K CA -0.107 56.090 56.287 -0.151 0.000 0.936 324 K CB -0.180 32.276 32.500 -0.074 0.000 1.049 324 K HN 0.333 nan 8.250 nan 0.000 0.471 325 I N 3.494 123.984 120.570 -0.134 0.000 2.404 325 I HA 0.157 4.336 4.170 0.014 0.000 0.293 325 I C 0.264 176.388 176.117 0.011 0.000 0.992 325 I CA -1.026 60.225 61.300 -0.081 0.000 1.149 325 I CB 1.715 39.679 38.000 -0.061 0.000 1.315 325 I HN 0.211 nan 8.210 nan 0.000 0.446 326 V N 8.641 128.556 119.914 0.002 0.000 2.479 326 V HA 0.132 4.261 4.120 0.014 0.000 0.281 326 V C -1.488 174.627 176.094 0.036 0.000 1.031 326 V CA -0.883 61.427 62.300 0.016 0.000 1.038 326 V CB 0.274 32.100 31.823 0.006 0.000 0.981 326 V HN 0.654 nan 8.190 nan 0.000 0.478 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 63.124 63.100 0.040 0.000 0.800 327 P CB 0.000 31.717 31.700 0.028 0.000 0.726