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 2vfg_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARKYFVAANW KCNGTLESIK SLTNSFNNLD FDPSKLDVVV FPVSVHYDHT DATA SEQUENCE RKLLQSKFST GIQNVSKFGN GSYTGEVSAE IAKDLNIEYV IIGHHERRKY DATA SEQUENCE FHETDEDVRE KLQASLKNNL KAVVCFGESL EQREQNKTIE VITKQVKAFV DATA SEQUENCE DLIDNFDNVI LVYEPLWAIG TGKTATPEQA QLVHKEIRKI VKDTCGEKQA DATA SEQUENCE NQIRILYGGS VNTENCSSLI QQEDIDGFLV GNASLKESFV DIIKSAM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.544 177.584 -0.067 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 2 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 3 R N 0.889 121.343 120.500 -0.078 0.000 2.438 3 R HA 0.282 4.625 4.340 0.005 0.000 0.287 3 R C 0.016 176.238 176.300 -0.130 0.000 1.077 3 R CA -0.318 55.755 56.100 -0.044 0.000 1.034 3 R CB 0.910 31.230 30.300 0.034 0.000 0.993 3 R HN 0.631 nan 8.270 nan 0.000 0.459 4 K N 3.652 124.038 120.400 -0.024 0.000 2.383 4 K HA 0.052 4.375 4.320 0.005 0.000 0.286 4 K C -0.656 176.013 176.600 0.116 0.000 1.051 4 K CA 0.008 56.292 56.287 -0.006 0.000 0.974 4 K CB 0.434 32.976 32.500 0.070 0.000 0.968 4 K HN 0.454 nan 8.250 nan 0.000 0.475 5 Y N 2.918 123.244 120.300 0.043 0.000 2.457 5 Y HA 0.040 4.594 4.550 0.006 0.000 0.341 5 Y C 0.026 175.967 175.900 0.068 0.000 1.240 5 Y CA -0.652 57.463 58.100 0.024 0.000 1.437 5 Y CB 0.608 39.036 38.460 -0.052 0.000 1.328 5 Y HN 0.498 nan 8.280 nan 0.000 0.588 6 F N 2.353 122.342 119.950 0.064 0.000 2.612 6 F HA 0.470 5.000 4.527 0.005 0.000 0.332 6 F C -1.567 174.190 175.800 -0.071 0.000 1.167 6 F CA -0.804 57.194 58.000 -0.003 0.000 0.970 6 F CB 0.778 39.798 39.000 0.033 0.000 1.234 6 F HN 0.049 nan 8.300 nan 0.000 0.453 7 V N 5.707 125.528 119.914 -0.156 0.000 2.357 7 V HA 0.775 4.898 4.120 0.005 0.000 0.284 7 V C -0.107 176.021 176.094 0.056 0.000 1.018 7 V CA -0.564 61.747 62.300 0.019 0.000 0.841 7 V CB 1.090 32.882 31.823 -0.051 0.000 0.991 7 V HN 0.843 nan 8.190 nan 0.000 0.437 8 A N 4.066 127.072 122.820 0.311 0.000 2.330 8 A HA 0.914 5.237 4.320 0.005 0.000 0.327 8 A C 0.059 177.853 177.584 0.350 0.000 1.155 8 A CA -0.459 51.781 52.037 0.338 0.000 0.803 8 A CB 1.490 20.825 19.000 0.558 0.000 1.208 8 A HN 1.245 nan 8.150 nan 0.000 0.477 9 A N 2.620 125.546 122.820 0.176 0.000 2.322 9 A HA 0.529 4.852 4.320 0.005 0.000 0.327 9 A C -0.201 177.372 177.584 -0.017 0.000 1.394 9 A CA -0.585 51.378 52.037 -0.123 0.000 0.921 9 A CB -0.246 18.458 19.000 -0.493 0.000 1.153 9 A HN 0.705 nan 8.150 nan 0.000 0.523 10 N N 2.801 121.550 118.700 0.083 0.000 2.521 10 N HA 0.123 4.866 4.740 0.005 0.000 0.236 10 N C 0.184 175.802 175.510 0.180 0.000 1.067 10 N CA -0.606 52.500 53.050 0.093 0.000 0.939 10 N CB 0.126 38.628 38.487 0.025 0.000 1.201 10 N HN 0.677 nan 8.380 nan 0.000 0.511 11 W N 3.510 124.828 121.300 0.030 0.000 2.699 11 W HA 0.108 4.770 4.660 0.004 0.000 0.249 11 W C 1.084 177.596 176.519 -0.012 0.000 1.280 11 W CA -0.234 57.108 57.345 -0.006 0.000 1.345 11 W CB -0.579 28.885 29.460 0.006 0.000 1.128 11 W HN 0.528 nan 8.180 nan 0.000 0.642 12 K N -1.255 119.247 120.400 0.171 0.000 1.987 12 K HA -0.355 3.968 4.320 0.005 0.000 0.206 12 K C 0.287 176.934 176.600 0.077 0.000 1.587 12 K CA 1.339 57.654 56.287 0.046 0.000 0.589 12 K CB -1.644 30.857 32.500 0.002 0.000 0.682 12 K HN 0.015 nan 8.250 nan 0.000 0.876 13 C N 3.515 122.836 119.300 0.035 0.000 2.700 13 C HA 0.282 4.745 4.460 0.005 0.000 0.529 13 C C -0.742 174.272 174.990 0.041 0.000 1.093 13 C CA -0.327 58.712 59.018 0.035 0.000 1.320 13 C CB -2.255 25.488 27.740 0.005 0.000 1.478 13 C HN 0.338 nan 8.230 nan 0.000 0.598 14 N N 1.259 120.002 118.700 0.072 0.000 2.329 14 N HA 0.703 5.446 4.740 0.005 0.000 0.282 14 N C -0.552 174.967 175.510 0.014 0.000 1.198 14 N CA 0.272 53.331 53.050 0.017 0.000 0.790 14 N CB 2.142 40.605 38.487 -0.040 0.000 1.579 14 N HN 0.742 nan 8.380 nan 0.000 0.475 15 G N 0.062 108.823 108.800 -0.066 0.000 2.592 15 G HA2 0.071 4.035 3.960 0.005 0.000 0.685 15 G HA3 0.071 4.035 3.960 0.005 0.000 0.685 15 G C -0.721 174.107 174.900 -0.120 0.000 1.278 15 G CA -0.536 44.452 45.100 -0.187 0.000 0.822 15 G HN 0.725 nan 8.290 nan 0.000 0.652 16 T N -0.590 113.825 114.554 -0.233 0.000 2.926 16 T HA 0.708 5.061 4.350 0.005 0.000 0.289 16 T C 1.752 176.270 174.700 -0.304 0.000 1.054 16 T CA -0.370 61.618 62.100 -0.187 0.000 1.015 16 T CB 1.697 70.496 68.868 -0.116 0.000 1.167 16 T HN 0.715 nan 8.240 nan 0.000 0.526 17 L N 0.370 121.437 121.223 -0.258 0.000 2.079 17 L HA -0.001 4.342 4.340 0.005 0.000 0.210 17 L C 3.474 180.290 176.870 -0.089 0.000 1.081 17 L CA 2.191 56.831 54.840 -0.333 0.000 0.752 17 L CB -1.097 40.721 42.059 -0.401 0.000 0.896 17 L HN 1.029 nan 8.230 nan 0.000 0.433 18 E N 0.185 120.325 120.200 -0.100 0.000 2.072 18 E HA -0.195 4.158 4.350 0.005 0.000 0.190 18 E C 2.267 178.804 176.600 -0.105 0.000 0.982 18 E CA 1.365 57.724 56.400 -0.069 0.000 0.803 18 E CB -0.750 28.909 29.700 -0.069 0.000 0.755 18 E HN 0.643 nan 8.360 nan 0.000 0.453 19 S N 0.081 115.684 115.700 -0.162 0.000 2.402 19 S HA -0.043 4.430 4.470 0.005 0.000 0.229 19 S C 2.213 176.629 174.600 -0.306 0.000 1.021 19 S CA 1.169 59.235 58.200 -0.225 0.000 0.974 19 S CB -0.406 62.641 63.200 -0.255 0.000 0.800 19 S HN 0.507 nan 8.310 nan 0.000 0.484 20 I N 1.412 121.802 120.570 -0.299 0.000 2.252 20 I HA -0.137 4.036 4.170 0.005 0.000 0.245 20 I C 2.964 178.961 176.117 -0.200 0.000 1.102 20 I CA 1.277 62.393 61.300 -0.307 0.000 1.385 20 I CB -0.410 37.502 38.000 -0.146 0.000 1.064 20 I HN 0.322 nan 8.210 nan 0.000 0.414 21 K N 0.131 120.474 120.400 -0.095 0.000 2.063 21 K HA -0.199 4.125 4.320 0.005 0.000 0.208 21 K C 2.364 178.887 176.600 -0.130 0.000 1.048 21 K CA 1.930 58.156 56.287 -0.101 0.000 0.928 21 K CB -0.570 31.918 32.500 -0.020 0.000 0.713 21 K HN 0.423 nan 8.250 nan 0.000 0.442 22 S N -0.404 115.211 115.700 -0.142 0.000 2.371 22 S HA -0.049 4.424 4.470 0.005 0.000 0.224 22 S C 1.815 176.300 174.600 -0.191 0.000 1.029 22 S CA 1.293 59.411 58.200 -0.137 0.000 0.978 22 S CB -0.342 62.783 63.200 -0.125 0.000 0.833 22 S HN 0.394 nan 8.310 nan 0.000 0.466 23 L N 1.908 122.945 121.223 -0.309 0.000 2.072 23 L HA 0.019 4.362 4.340 0.005 0.000 0.205 23 L C 2.699 179.173 176.870 -0.660 0.000 1.079 23 L CA 2.476 57.014 54.840 -0.502 0.000 0.752 23 L CB -1.299 40.352 42.059 -0.679 0.000 0.906 23 L HN 0.579 nan 8.230 nan 0.000 0.436 24 T N -3.482 110.803 114.554 -0.447 0.000 2.867 24 T HA -0.160 4.193 4.350 0.005 0.000 0.268 24 T C 1.808 176.428 174.700 -0.133 0.000 1.057 24 T CA 1.341 63.246 62.100 -0.324 0.000 1.136 24 T CB -0.667 68.076 68.868 -0.208 0.000 0.874 24 T HN 0.317 nan 8.240 nan 0.000 0.466 25 N N 1.377 120.016 118.700 -0.103 0.000 2.188 25 N HA -0.053 4.690 4.740 0.005 0.000 0.184 25 N C 1.944 177.491 175.510 0.060 0.000 1.018 25 N CA 1.464 54.505 53.050 -0.016 0.000 0.858 25 N CB -0.458 38.011 38.487 -0.030 0.000 0.989 25 N HN 0.424 nan 8.380 nan 0.000 0.426 26 S N -0.408 115.332 115.700 0.066 0.000 2.383 26 S HA -0.004 4.469 4.470 0.005 0.000 0.227 26 S C 1.479 176.303 174.600 0.374 0.000 1.026 26 S CA 0.527 58.836 58.200 0.181 0.000 0.981 26 S CB -0.369 62.934 63.200 0.170 0.000 0.818 26 S HN 0.278 nan 8.310 nan 0.000 0.472 27 F N 2.777 122.778 119.950 0.085 0.000 2.134 27 F HA -0.006 4.524 4.527 0.005 0.000 0.299 27 F C 2.180 178.176 175.800 0.327 0.000 1.097 27 F CA 0.333 58.415 58.000 0.135 0.000 1.264 27 F CB -1.230 37.637 39.000 -0.221 0.000 1.001 27 F HN 0.175 nan 8.300 nan 0.000 0.479 28 N N 0.464 119.404 118.700 0.400 0.000 2.364 28 N HA -0.149 4.594 4.740 0.005 0.000 0.183 28 N C 1.355 177.029 175.510 0.273 0.000 1.022 28 N CA 0.676 53.953 53.050 0.378 0.000 0.883 28 N CB -0.560 38.045 38.487 0.198 0.000 0.965 28 N HN 0.273 nan 8.380 nan 0.000 0.438 29 N N 0.670 119.512 118.700 0.235 0.000 2.381 29 N HA -0.073 4.670 4.740 0.005 0.000 0.182 29 N C 0.369 175.978 175.510 0.166 0.000 1.025 29 N CA 0.075 53.223 53.050 0.164 0.000 0.888 29 N CB -0.100 38.469 38.487 0.137 0.000 0.965 29 N HN 0.225 nan 8.380 nan 0.000 0.438 30 L N 1.757 123.126 121.223 0.243 0.000 2.360 30 L HA 0.137 4.480 4.340 0.005 0.000 0.276 30 L C -0.311 176.676 176.870 0.195 0.000 1.121 30 L CA -0.225 54.752 54.840 0.228 0.000 0.845 30 L CB 0.524 42.751 42.059 0.280 0.000 1.143 30 L HN -0.125 nan 8.230 nan 0.000 0.452 31 D N 5.410 125.881 120.400 0.119 0.000 2.359 31 D HA 0.364 5.007 4.640 0.005 0.000 0.230 31 D C -1.058 175.292 176.300 0.085 0.000 1.118 31 D CA 0.023 54.036 54.000 0.021 0.000 0.844 31 D CB 0.130 40.934 40.800 0.007 0.000 1.059 31 D HN 0.289 nan 8.370 nan 0.000 0.493 32 F N 0.843 120.729 119.950 -0.107 0.000 2.626 32 F HA 0.472 5.002 4.527 0.006 0.000 0.311 32 F C -0.811 174.915 175.800 -0.123 0.000 1.088 32 F CA -1.269 56.659 58.000 -0.119 0.000 0.949 32 F CB 1.156 40.059 39.000 -0.160 0.000 1.322 32 F HN -0.059 nan 8.300 nan 0.000 0.461 33 D N 3.484 123.924 120.400 0.066 0.000 2.313 33 D HA 0.311 4.954 4.640 0.005 0.000 0.239 33 D C -1.707 174.649 176.300 0.092 0.000 1.142 33 D CA -2.354 51.635 54.000 -0.018 0.000 0.847 33 D CB 1.906 42.709 40.800 0.006 0.000 1.082 33 D HN 0.351 nan 8.370 nan 0.000 0.480 34 P HA -0.093 nan 4.420 nan 0.000 0.226 34 P C 0.997 178.331 177.300 0.058 0.000 1.153 34 P CA 0.508 63.652 63.100 0.073 0.000 0.777 34 P CB 0.195 31.870 31.700 -0.041 0.000 0.794 35 S N -1.147 114.569 115.700 0.027 0.000 2.561 35 S HA 0.084 4.557 4.470 0.005 0.000 0.225 35 S C 1.653 176.272 174.600 0.033 0.000 0.977 35 S CA 0.455 58.672 58.200 0.028 0.000 0.926 35 S CB -0.441 62.764 63.200 0.010 0.000 0.769 35 S HN 0.145 nan 8.310 nan 0.000 0.533 36 K N -0.537 119.887 120.400 0.040 0.000 2.464 36 K HA 0.442 4.765 4.320 0.005 0.000 0.206 36 K C -0.818 175.799 176.600 0.028 0.000 1.186 36 K CA -0.071 56.231 56.287 0.025 0.000 0.990 36 K CB 0.808 33.317 32.500 0.015 0.000 1.003 36 K HN 0.290 nan 8.250 nan 0.000 0.562 37 L N 1.260 122.516 121.223 0.054 0.000 2.470 37 L HA 0.364 4.707 4.340 0.005 0.000 0.268 37 L C -2.016 174.840 176.870 -0.024 0.000 0.964 37 L CA -0.526 54.321 54.840 0.011 0.000 0.839 37 L CB 1.882 43.913 42.059 -0.046 0.000 1.276 37 L HN -0.121 nan 8.230 nan 0.000 0.403 38 D N 4.228 124.576 120.400 -0.085 0.000 2.280 38 D HA 0.443 5.087 4.640 0.005 0.000 0.243 38 D C -0.803 175.214 176.300 -0.472 0.000 1.129 38 D CA 0.185 54.040 54.000 -0.241 0.000 0.848 38 D CB 2.085 42.718 40.800 -0.279 0.000 1.107 38 D HN 0.258 nan 8.370 nan 0.000 0.471 39 V N 3.115 122.795 119.914 -0.390 0.000 2.443 39 V HA 0.320 4.444 4.120 0.005 0.000 0.293 39 V C 0.031 175.986 176.094 -0.233 0.000 1.021 39 V CA -0.802 61.288 62.300 -0.350 0.000 0.848 39 V CB 1.910 33.493 31.823 -0.400 0.000 0.998 39 V HN 0.225 nan 8.190 nan 0.000 0.424 40 V N 5.245 124.943 119.914 -0.360 0.000 2.540 40 V HA 0.564 4.687 4.120 0.005 0.000 0.302 40 V C -0.236 175.638 176.094 -0.366 0.000 1.035 40 V CA -0.743 61.289 62.300 -0.446 0.000 0.873 40 V CB 2.098 33.437 31.823 -0.806 0.000 0.992 40 V HN 0.562 nan 8.190 nan 0.000 0.428 41 V N 4.784 124.421 119.914 -0.462 0.000 2.398 41 V HA 0.489 4.612 4.120 0.005 0.000 0.286 41 V C -0.760 174.901 176.094 -0.722 0.000 1.026 41 V CA -0.303 61.654 62.300 -0.571 0.000 0.868 41 V CB 1.422 32.891 31.823 -0.589 0.000 0.982 41 V HN 0.733 nan 8.190 nan 0.000 0.443 42 F N 7.091 126.787 119.950 -0.424 0.000 2.310 42 F HA 0.434 4.966 4.527 0.007 0.000 0.365 42 F C -1.934 173.734 175.800 -0.219 0.000 1.080 42 F CA -2.170 55.705 58.000 -0.209 0.000 1.187 42 F CB 1.223 40.168 39.000 -0.091 0.000 1.465 42 F HN 0.352 nan 8.300 nan 0.000 0.496 43 P HA 0.178 nan 4.420 nan 0.000 0.279 43 P C -0.169 177.311 177.300 0.301 0.000 1.276 43 P CA -0.295 62.953 63.100 0.247 0.000 0.801 43 P CB 1.327 33.188 31.700 0.269 0.000 1.127 44 V N 0.875 120.999 119.914 0.349 0.000 2.872 44 V HA -0.076 4.047 4.120 0.005 0.000 0.307 44 V C 2.306 178.489 176.094 0.149 0.000 1.072 44 V CA 1.046 63.455 62.300 0.181 0.000 1.148 44 V CB -0.143 31.724 31.823 0.074 0.000 0.954 44 V HN 0.814 nan 8.190 nan 0.000 0.490 45 S N 3.816 119.560 115.700 0.075 0.000 2.372 45 S HA -0.211 4.262 4.470 0.005 0.000 0.227 45 S C 1.676 176.324 174.600 0.081 0.000 1.044 45 S CA 1.805 60.047 58.200 0.071 0.000 1.050 45 S CB -0.958 62.246 63.200 0.007 0.000 0.901 45 S HN 1.126 nan 8.310 nan 0.000 0.447 46 V N -0.648 119.254 119.914 -0.020 0.000 2.913 46 V HA -0.005 4.118 4.120 0.005 0.000 0.260 46 V C 1.854 177.965 176.094 0.029 0.000 1.098 46 V CA 1.730 64.002 62.300 -0.045 0.000 1.121 46 V CB -1.610 30.123 31.823 -0.151 0.000 0.714 46 V HN 0.661 nan 8.190 nan 0.000 0.487 47 H N -2.419 116.738 119.070 0.144 0.000 2.539 47 H HA 0.177 4.736 4.556 0.005 0.000 0.269 47 H C 1.746 177.200 175.328 0.209 0.000 0.980 47 H CA 0.566 56.720 56.048 0.176 0.000 1.152 47 H CB 0.162 30.045 29.762 0.202 0.000 1.407 47 H HN 0.521 nan 8.280 nan 0.000 0.564 48 Y N 1.917 122.333 120.300 0.193 0.000 2.097 48 Y HA -0.280 4.273 4.550 0.005 0.000 0.282 48 Y C 1.683 177.649 175.900 0.110 0.000 1.152 48 Y CA 1.812 59.986 58.100 0.123 0.000 1.136 48 Y CB -0.051 38.455 38.460 0.078 0.000 0.975 48 Y HN 0.130 nan 8.280 nan 0.000 0.498 49 D N -1.253 119.279 120.400 0.221 0.000 2.117 49 D HA -0.206 4.437 4.640 0.005 0.000 0.197 49 D C 2.028 178.364 176.300 0.059 0.000 0.987 49 D CA 1.896 55.970 54.000 0.124 0.000 0.829 49 D CB -0.596 40.306 40.800 0.170 0.000 0.961 49 D HN 0.509 nan 8.370 nan 0.000 0.460 50 H N 0.018 119.106 119.070 0.029 0.000 2.319 50 H HA -0.085 4.474 4.556 0.005 0.000 0.299 50 H C 1.780 177.084 175.328 -0.038 0.000 1.092 50 H CA 2.404 58.458 56.048 0.011 0.000 1.302 50 H CB -0.257 29.536 29.762 0.052 0.000 1.373 50 H HN 0.010 nan 8.280 nan 0.000 0.497 51 T N 0.019 114.536 114.554 -0.061 0.000 2.777 51 T HA -0.125 4.228 4.350 0.005 0.000 0.266 51 T C 2.050 176.595 174.700 -0.257 0.000 1.040 51 T CA 1.424 63.431 62.100 -0.155 0.000 1.141 51 T CB -0.194 68.626 68.868 -0.081 0.000 0.868 51 T HN 0.191 nan 8.240 nan 0.000 0.444 52 R N 1.787 122.075 120.500 -0.354 0.000 2.081 52 R HA -0.047 4.296 4.340 0.005 0.000 0.235 52 R C 2.426 178.623 176.300 -0.170 0.000 1.131 52 R CA 1.448 57.349 56.100 -0.332 0.000 0.960 52 R CB -0.580 29.441 30.300 -0.466 0.000 0.856 52 R HN 0.133 nan 8.270 nan 0.000 0.436 53 K N -0.049 120.265 120.400 -0.144 0.000 2.097 53 K HA 0.041 4.364 4.320 0.005 0.000 0.205 53 K C 2.130 178.663 176.600 -0.112 0.000 1.050 53 K CA 1.463 57.692 56.287 -0.097 0.000 0.938 53 K CB -0.555 31.903 32.500 -0.070 0.000 0.718 53 K HN 0.318 nan 8.250 nan 0.000 0.442 54 L N -0.133 120.984 121.223 -0.177 0.000 2.131 54 L HA 0.151 4.494 4.340 0.005 0.000 0.206 54 L C 1.023 177.830 176.870 -0.105 0.000 1.087 54 L CA 0.472 55.211 54.840 -0.169 0.000 0.767 54 L CB -0.231 41.663 42.059 -0.274 0.000 0.917 54 L HN 0.127 nan 8.230 nan 0.000 0.441 55 L N 0.471 121.632 121.223 -0.104 0.000 2.380 55 L HA 0.092 4.436 4.340 0.005 0.000 0.273 55 L C 0.385 177.297 176.870 0.069 0.000 1.138 55 L CA -0.075 54.742 54.840 -0.038 0.000 0.832 55 L CB 0.742 42.748 42.059 -0.087 0.000 1.124 55 L HN 0.178 nan 8.230 nan 0.000 0.454 56 Q N 1.083 120.996 119.800 0.188 0.000 2.454 56 Q HA 0.036 4.379 4.340 0.005 0.000 0.247 56 Q C 1.064 177.157 176.000 0.155 0.000 1.028 56 Q CA -0.237 55.659 55.803 0.156 0.000 0.910 56 Q CB 0.857 29.683 28.738 0.147 0.000 1.276 56 Q HN 0.648 nan 8.270 nan 0.000 0.489 57 S N 1.056 116.786 115.700 0.050 0.000 2.442 57 S HA -0.171 4.303 4.470 0.005 0.000 0.236 57 S C 1.517 176.111 174.600 -0.008 0.000 1.007 57 S CA 1.352 59.568 58.200 0.026 0.000 0.965 57 S CB -0.089 63.110 63.200 -0.001 0.000 0.773 57 S HN 0.559 nan 8.310 nan 0.000 0.504 58 K N 0.599 120.929 120.400 -0.116 0.000 2.209 58 K HA -0.071 4.252 4.320 0.005 0.000 0.204 58 K C -0.126 176.372 176.600 -0.171 0.000 1.048 58 K CA 0.796 56.889 56.287 -0.324 0.000 0.940 58 K CB -0.385 31.601 32.500 -0.857 0.000 0.729 58 K HN 0.267 nan 8.250 nan 0.000 0.451 59 F N 2.675 122.677 119.950 0.087 0.000 2.420 59 F HA 0.157 4.687 4.527 0.005 0.000 0.352 59 F C 0.479 176.294 175.800 0.026 0.000 1.108 59 F CA -0.702 57.373 58.000 0.126 0.000 1.162 59 F CB 1.339 40.410 39.000 0.117 0.000 1.118 59 F HN -0.087 nan 8.300 nan 0.000 0.510 60 S N 1.264 117.054 115.700 0.151 0.000 2.617 60 S HA 0.575 5.048 4.470 0.005 0.000 0.269 60 S C 0.067 174.652 174.600 -0.025 0.000 1.292 60 S CA -0.772 57.482 58.200 0.089 0.000 1.010 60 S CB 1.207 64.471 63.200 0.107 0.000 0.944 60 S HN 0.696 nan 8.310 nan 0.000 0.536 61 T N -1.124 113.439 114.554 0.015 0.000 2.906 61 T HA 0.883 5.236 4.350 0.005 0.000 0.295 61 T C -0.110 174.629 174.700 0.065 0.000 1.075 61 T CA -0.757 61.289 62.100 -0.090 0.000 1.005 61 T CB 1.922 70.703 68.868 -0.145 0.000 1.136 61 T HN 0.802 nan 8.240 nan 0.000 0.498 62 G N 0.344 109.109 108.800 -0.058 0.000 2.663 62 G HA2 0.675 4.638 3.960 0.005 0.000 0.299 62 G HA3 0.675 4.638 3.960 0.005 0.000 0.299 62 G C -1.365 173.740 174.900 0.342 0.000 1.372 62 G CA -0.954 44.233 45.100 0.145 0.000 0.781 62 G HN 1.208 nan 8.290 nan 0.000 0.491 63 I N -2.538 118.269 120.570 0.395 0.000 2.797 63 I HA 0.533 4.706 4.170 0.005 0.000 0.307 63 I C 0.626 176.916 176.117 0.288 0.000 1.033 63 I CA -1.066 60.410 61.300 0.292 0.000 1.071 63 I CB 2.424 40.456 38.000 0.054 0.000 1.255 63 I HN 0.519 nan 8.210 nan 0.000 0.445 64 Q N 1.426 121.306 119.800 0.134 0.000 2.432 64 Q HA 0.130 4.473 4.340 0.005 0.000 0.205 64 Q C -0.249 175.701 176.000 -0.084 0.000 0.945 64 Q CA 0.659 56.441 55.803 -0.034 0.000 0.924 64 Q CB 0.094 28.803 28.738 -0.047 0.000 1.016 64 Q HN 0.690 nan 8.270 nan 0.000 0.503 65 N N -1.006 117.667 118.700 -0.046 0.000 2.598 65 N HA 0.380 5.123 4.740 0.005 0.000 0.263 65 N C -2.202 173.280 175.510 -0.047 0.000 1.254 65 N CA -0.553 52.458 53.050 -0.065 0.000 0.863 65 N CB 2.301 40.730 38.487 -0.098 0.000 1.586 65 N HN -0.125 nan 8.380 nan 0.000 0.491 66 V N 0.759 120.641 119.914 -0.055 0.000 2.971 66 V HA 0.639 4.762 4.120 0.005 0.000 0.309 66 V C -0.371 175.683 176.094 -0.067 0.000 1.130 66 V CA -0.565 61.705 62.300 -0.050 0.000 0.964 66 V CB 1.974 33.772 31.823 -0.042 0.000 1.029 66 V HN 0.796 nan 8.190 nan 0.000 0.427 67 S N 3.439 119.105 115.700 -0.056 0.000 2.572 67 S HA 0.202 4.675 4.470 0.005 0.000 0.279 67 S C 1.158 175.666 174.600 -0.153 0.000 1.341 67 S CA 0.395 58.549 58.200 -0.076 0.000 1.043 67 S CB 0.745 63.942 63.200 -0.004 0.000 0.887 67 S HN 0.906 nan 8.310 nan 0.000 0.516 68 K N 2.497 122.717 120.400 -0.300 0.000 2.366 68 K HA 0.052 4.375 4.320 0.005 0.000 0.198 68 K C -0.369 175.934 176.600 -0.495 0.000 1.044 68 K CA 0.543 56.581 56.287 -0.416 0.000 0.973 68 K CB -0.122 32.053 32.500 -0.540 0.000 0.767 68 K HN 0.410 nan 8.250 nan 0.000 0.475 69 F N 1.807 121.599 119.950 -0.263 0.000 2.377 69 F HA 0.435 4.964 4.527 0.005 0.000 0.328 69 F C 1.425 177.089 175.800 -0.227 0.000 1.094 69 F CA -0.724 57.035 58.000 -0.403 0.000 1.093 69 F CB 0.958 39.345 39.000 -1.022 0.000 1.214 69 F HN 0.004 nan 8.300 nan 0.000 0.518 70 G N 0.389 109.236 108.800 0.079 0.000 2.510 70 G HA2 0.149 4.112 3.960 0.005 0.000 0.280 70 G HA3 0.149 4.112 3.960 0.005 0.000 0.280 70 G C -0.475 174.524 174.900 0.164 0.000 1.386 70 G CA -0.824 44.333 45.100 0.094 0.000 1.047 70 G HN 0.514 nan 8.290 nan 0.000 0.527 71 N N -0.020 118.764 118.700 0.140 0.000 2.454 71 N HA 0.496 5.239 4.740 0.005 0.000 0.254 71 N C 0.636 176.263 175.510 0.196 0.000 1.228 71 N CA 1.228 54.367 53.050 0.148 0.000 0.900 71 N CB 1.154 39.689 38.487 0.081 0.000 1.089 71 N HN 1.037 nan 8.380 nan 0.000 0.449 72 G N -0.593 108.303 108.800 0.160 0.000 2.356 72 G HA2 -0.035 3.928 3.960 0.005 0.000 0.266 72 G HA3 -0.035 3.928 3.960 0.005 0.000 0.266 72 G C -1.279 173.480 174.900 -0.236 0.000 1.312 72 G CA -0.760 44.330 45.100 -0.017 0.000 0.922 72 G HN 0.320 nan 8.290 nan 0.000 0.480 73 S N 1.012 116.344 115.700 -0.614 0.000 4.139 73 S HA 0.443 4.916 4.470 0.005 0.000 0.215 73 S C -1.166 172.898 174.600 -0.893 0.000 1.390 73 S CA 0.137 57.982 58.200 -0.593 0.000 0.885 73 S CB -0.824 62.101 63.200 -0.459 0.000 1.560 73 S HN 0.389 nan 8.310 nan 0.000 0.449 74 Y N 0.133 120.356 120.300 -0.128 0.000 2.628 74 Y HA 0.223 4.776 4.550 0.005 0.000 0.354 74 Y C 0.618 176.486 175.900 -0.053 0.000 1.061 74 Y CA -1.034 56.982 58.100 -0.139 0.000 1.251 74 Y CB 0.111 38.462 38.460 -0.182 0.000 1.098 74 Y HN 0.116 nan 8.280 nan 0.000 0.626 75 T N 1.650 116.227 114.554 0.037 0.000 2.871 75 T HA 0.306 4.659 4.350 0.005 0.000 0.296 75 T C 1.236 175.970 174.700 0.056 0.000 0.998 75 T CA 1.478 63.596 62.100 0.030 0.000 1.162 75 T CB 0.478 69.347 68.868 0.002 0.000 0.947 75 T HN 1.072 nan 8.240 nan 0.000 0.536 76 G N 2.589 111.416 108.800 0.044 0.000 2.175 76 G HA2 -0.185 3.778 3.960 0.005 0.000 0.244 76 G HA3 -0.185 3.778 3.960 0.005 0.000 0.244 76 G C -0.042 174.882 174.900 0.041 0.000 0.982 76 G CA -0.375 44.746 45.100 0.035 0.000 0.641 76 G HN 0.618 nan 8.290 nan 0.000 0.527 77 E N -0.213 120.031 120.200 0.074 0.000 2.242 77 E HA 0.612 4.965 4.350 0.005 0.000 0.275 77 E C -0.121 176.510 176.600 0.053 0.000 1.002 77 E CA -0.593 55.854 56.400 0.079 0.000 0.841 77 E CB 2.097 31.889 29.700 0.152 0.000 1.109 77 E HN 0.244 nan 8.360 nan 0.000 0.394 78 V N 2.394 122.324 119.914 0.026 0.000 2.326 78 V HA 0.164 4.287 4.120 0.005 0.000 0.281 78 V C 0.341 176.437 176.094 0.004 0.000 1.015 78 V CA -0.769 61.535 62.300 0.007 0.000 0.823 78 V CB 1.048 32.859 31.823 -0.020 0.000 1.009 78 V HN 0.691 nan 8.190 nan 0.000 0.436 79 S N 3.975 119.686 115.700 0.018 0.000 2.603 79 S HA 0.530 5.003 4.470 0.005 0.000 0.268 79 S C 1.425 176.019 174.600 -0.010 0.000 1.317 79 S CA 0.113 58.320 58.200 0.012 0.000 1.012 79 S CB 1.717 64.940 63.200 0.039 0.000 0.926 79 S HN 1.005 nan 8.310 nan 0.000 0.539 80 A N 1.000 123.810 122.820 -0.018 0.000 2.019 80 A HA -0.044 4.279 4.320 0.005 0.000 0.219 80 A C 2.024 179.597 177.584 -0.019 0.000 1.164 80 A CA 1.490 53.512 52.037 -0.025 0.000 0.644 80 A CB -0.975 18.008 19.000 -0.029 0.000 0.805 80 A HN 0.953 nan 8.150 nan 0.000 0.449 81 E N -0.257 119.939 120.200 -0.005 0.000 2.077 81 E HA -0.140 4.214 4.350 0.005 0.000 0.193 81 E C 1.776 178.374 176.600 -0.004 0.000 0.989 81 E CA 1.319 57.719 56.400 0.000 0.000 0.800 81 E CB -0.251 29.458 29.700 0.014 0.000 0.746 81 E HN 0.700 nan 8.360 nan 0.000 0.452 82 I N 0.755 121.323 120.570 -0.004 0.000 2.252 82 I HA -0.247 3.926 4.170 0.005 0.000 0.245 82 I C 2.408 178.505 176.117 -0.033 0.000 1.102 82 I CA 0.842 62.135 61.300 -0.011 0.000 1.385 82 I CB -0.198 37.799 38.000 -0.005 0.000 1.064 82 I HN 0.107 nan 8.210 nan 0.000 0.414 83 A N 0.659 123.450 122.820 -0.049 0.000 1.933 83 A HA -0.263 4.060 4.320 0.005 0.000 0.218 83 A C 2.251 179.797 177.584 -0.063 0.000 1.175 83 A CA 1.967 53.954 52.037 -0.084 0.000 0.628 83 A CB -0.417 18.533 19.000 -0.083 0.000 0.814 83 A HN 0.260 nan 8.150 nan 0.000 0.444 84 K N 0.552 120.930 120.400 -0.037 0.000 2.057 84 K HA -0.174 4.149 4.320 0.005 0.000 0.206 84 K C 1.573 178.165 176.600 -0.012 0.000 1.050 84 K CA 2.014 58.286 56.287 -0.024 0.000 0.935 84 K CB -0.547 31.942 32.500 -0.018 0.000 0.715 84 K HN 0.432 nan 8.250 nan 0.000 0.439 85 D N -0.456 119.938 120.400 -0.009 0.000 2.178 85 D HA -0.108 4.535 4.640 0.005 0.000 0.201 85 D C 1.480 177.784 176.300 0.008 0.000 0.980 85 D CA 0.933 54.934 54.000 0.001 0.000 0.842 85 D CB 0.076 40.877 40.800 0.003 0.000 0.948 85 D HN 0.278 nan 8.370 nan 0.000 0.472 86 L N -0.070 121.151 121.223 -0.003 0.000 2.591 86 L HA 0.121 4.464 4.340 0.005 0.000 0.228 86 L C 0.244 177.140 176.870 0.044 0.000 1.133 86 L CA 0.066 54.916 54.840 0.016 0.000 0.880 86 L CB -0.131 41.915 42.059 -0.021 0.000 1.033 86 L HN 0.099 nan 8.230 nan 0.000 0.450 87 N N 0.351 119.066 118.700 0.025 0.000 2.741 87 N HA -0.201 4.542 4.740 0.005 0.000 0.250 87 N C 0.001 175.552 175.510 0.068 0.000 1.115 87 N CA 0.716 53.792 53.050 0.043 0.000 0.724 87 N CB -1.475 37.049 38.487 0.061 0.000 1.090 87 N HN 0.305 nan 8.380 nan 0.000 0.558 88 I N 1.229 121.799 120.570 -0.000 0.000 2.587 88 I HA -0.057 4.116 4.170 0.005 0.000 0.284 88 I C 1.802 177.927 176.117 0.014 0.000 1.134 88 I CA 0.492 61.776 61.300 -0.027 0.000 1.410 88 I CB 0.638 38.460 38.000 -0.297 0.000 1.392 88 I HN 0.150 nan 8.210 nan 0.000 0.545 89 E N 5.340 125.588 120.200 0.081 0.000 2.060 89 E HA -0.048 4.305 4.350 0.005 0.000 0.189 89 E C -0.339 176.159 176.600 -0.172 0.000 0.974 89 E CA 0.836 57.206 56.400 -0.049 0.000 0.808 89 E CB 0.384 30.082 29.700 -0.003 0.000 0.768 89 E HN 0.541 nan 8.360 nan 0.000 0.453 90 Y N -0.488 119.884 120.300 0.120 0.000 2.549 90 Y HA 0.401 4.954 4.550 0.005 0.000 0.339 90 Y C -0.277 175.810 175.900 0.310 0.000 1.053 90 Y CA -1.124 57.116 58.100 0.232 0.000 1.105 90 Y CB 1.997 40.645 38.460 0.314 0.000 1.258 90 Y HN -0.186 nan 8.280 nan 0.000 0.478 91 V N 0.097 120.291 119.914 0.467 0.000 2.925 91 V HA 0.640 4.763 4.120 0.005 0.000 0.311 91 V C -0.905 175.263 176.094 0.123 0.000 1.104 91 V CA -1.210 61.259 62.300 0.282 0.000 0.954 91 V CB 2.042 33.922 31.823 0.095 0.000 1.022 91 V HN 0.649 nan 8.190 nan 0.000 0.427 92 I N 3.653 124.171 120.570 -0.087 0.000 2.336 92 I HA 0.563 4.736 4.170 0.005 0.000 0.292 92 I C -0.668 175.375 176.117 -0.122 0.000 0.991 92 I CA -0.347 60.818 61.300 -0.226 0.000 1.227 92 I CB 1.553 39.301 38.000 -0.419 0.000 1.366 92 I HN 0.517 nan 8.210 nan 0.000 0.466 93 I N 4.660 125.160 120.570 -0.117 0.000 2.498 93 I HA 0.444 4.617 4.170 0.005 0.000 0.290 93 I C 0.734 176.794 176.117 -0.095 0.000 1.032 93 I CA -0.402 60.832 61.300 -0.110 0.000 1.073 93 I CB 1.960 39.870 38.000 -0.151 0.000 1.251 93 I HN 0.837 nan 8.210 nan 0.000 0.426 94 G N 3.391 112.163 108.800 -0.046 0.000 2.147 94 G HA2 -0.248 3.715 3.960 0.005 0.000 0.244 94 G HA3 -0.248 3.715 3.960 0.005 0.000 0.244 94 G C 0.298 175.213 174.900 0.025 0.000 1.005 94 G CA -0.243 44.852 45.100 -0.007 0.000 0.713 94 G HN 0.792 nan 8.290 nan 0.000 0.515 95 H N 1.045 120.081 119.070 -0.056 0.000 2.928 95 H HA 0.068 4.627 4.556 0.005 0.000 0.338 95 H C 2.123 177.434 175.328 -0.029 0.000 1.047 95 H CA 0.878 56.896 56.048 -0.049 0.000 1.435 95 H CB 0.486 30.191 29.762 -0.095 0.000 1.428 95 H HN 0.585 nan 8.280 nan 0.000 0.590 96 H N 3.654 122.553 119.070 -0.286 0.000 2.457 96 H HA -0.127 4.430 4.556 0.002 0.000 0.297 96 H C 0.942 176.279 175.328 0.015 0.000 1.092 96 H CA 1.553 57.521 56.048 -0.134 0.000 1.309 96 H CB 0.082 29.706 29.762 -0.230 0.000 1.382 96 H HN 0.673 nan 8.280 nan 0.000 0.535 97 E N 0.657 120.623 120.200 -0.390 0.000 2.204 97 E HA -0.061 4.292 4.350 0.005 0.000 0.194 97 E C 2.427 179.150 176.600 0.204 0.000 0.989 97 E CA 0.468 56.806 56.400 -0.104 0.000 0.824 97 E CB 0.140 29.869 29.700 0.049 0.000 0.756 97 E HN 0.508 nan 8.360 nan 0.000 0.477 98 R N 0.216 120.839 120.500 0.205 0.000 2.127 98 R HA 0.071 4.414 4.340 0.005 0.000 0.217 98 R C 2.170 178.591 176.300 0.202 0.000 1.074 98 R CA 0.499 56.775 56.100 0.294 0.000 0.991 98 R CB -0.020 30.363 30.300 0.139 0.000 0.895 98 R HN 0.077 nan 8.270 nan 0.000 0.450 99 R N 0.710 121.261 120.500 0.085 0.000 2.115 99 R HA -0.065 4.278 4.340 0.005 0.000 0.226 99 R C 2.201 178.460 176.300 -0.067 0.000 1.100 99 R CA 1.029 57.147 56.100 0.029 0.000 0.980 99 R CB -0.053 30.266 30.300 0.032 0.000 0.875 99 R HN 0.103 nan 8.270 nan 0.000 0.445 100 K N 0.021 120.327 120.400 -0.157 0.000 2.021 100 K HA -0.098 4.225 4.320 0.005 0.000 0.205 100 K C 1.188 177.484 176.600 -0.507 0.000 1.047 100 K CA 1.346 57.390 56.287 -0.405 0.000 0.943 100 K CB 0.129 32.225 32.500 -0.672 0.000 0.725 100 K HN 0.165 nan 8.250 nan 0.000 0.439 101 Y N -1.906 118.268 120.300 -0.209 0.000 2.481 101 Y HA 0.155 4.709 4.550 0.006 0.000 0.258 101 Y C 0.602 176.060 175.900 -0.737 0.000 1.103 101 Y CA -0.257 57.525 58.100 -0.530 0.000 1.287 101 Y CB 0.664 38.673 38.460 -0.751 0.000 1.108 101 Y HN -0.056 nan 8.280 nan 0.000 0.529 102 F N -1.463 118.542 119.950 0.090 0.000 2.764 102 F HA 0.290 4.825 4.527 0.013 0.000 0.310 102 F C -0.049 175.864 175.800 0.189 0.000 1.124 102 F CA -0.681 57.409 58.000 0.151 0.000 1.252 102 F CB -0.462 38.612 39.000 0.124 0.000 1.010 102 F HN 0.048 nan 8.300 nan 0.000 0.518 103 H N -0.707 118.434 119.070 0.119 0.000 3.010 103 H HA -0.251 4.310 4.556 0.008 0.000 0.272 103 H C 0.702 176.077 175.328 0.077 0.000 1.151 103 H CA 0.823 56.917 56.048 0.078 0.000 1.159 103 H CB -1.295 28.511 29.762 0.074 0.000 1.295 103 H HN 0.489 nan 8.280 nan 0.000 0.344 104 E N 1.798 122.097 120.200 0.165 0.000 2.351 104 E HA 0.179 4.532 4.350 0.005 0.000 0.266 104 E C 0.704 177.348 176.600 0.074 0.000 1.031 104 E CA 0.489 56.953 56.400 0.108 0.000 0.911 104 E CB 0.587 30.343 29.700 0.093 0.000 0.986 104 E HN 0.433 nan 8.360 nan 0.000 0.446 105 T N 0.848 115.438 114.554 0.060 0.000 2.922 105 T HA 0.197 4.551 4.350 0.005 0.000 0.281 105 T C 0.766 175.494 174.700 0.046 0.000 1.005 105 T CA -0.833 61.298 62.100 0.052 0.000 0.982 105 T CB 1.090 69.988 68.868 0.050 0.000 1.158 105 T HN 0.306 nan 8.240 nan 0.000 0.566 106 D N -0.027 120.405 120.400 0.053 0.000 2.144 106 D HA -0.090 4.554 4.640 0.005 0.000 0.199 106 D C 1.768 178.101 176.300 0.055 0.000 0.984 106 D CA 1.234 55.276 54.000 0.069 0.000 0.834 106 D CB -0.020 40.820 40.800 0.066 0.000 0.955 106 D HN 0.701 nan 8.370 nan 0.000 0.465 107 E N 0.903 121.121 120.200 0.029 0.000 2.152 107 E HA -0.115 4.238 4.350 0.005 0.000 0.192 107 E C 1.368 177.955 176.600 -0.020 0.000 0.983 107 E CA 0.827 57.232 56.400 0.009 0.000 0.818 107 E CB 0.059 29.760 29.700 0.002 0.000 0.758 107 E HN 0.092 nan 8.360 nan 0.000 0.467 108 D N -0.489 119.895 120.400 -0.027 0.000 2.117 108 D HA -0.134 4.509 4.640 0.005 0.000 0.197 108 D C 1.967 178.227 176.300 -0.068 0.000 0.987 108 D CA 1.114 55.074 54.000 -0.067 0.000 0.829 108 D CB -0.279 40.495 40.800 -0.045 0.000 0.961 108 D HN 0.101 nan 8.370 nan 0.000 0.460 109 V N 1.099 120.994 119.914 -0.032 0.000 2.332 109 V HA -0.260 3.864 4.120 0.005 0.000 0.248 109 V C 2.590 178.653 176.094 -0.053 0.000 1.055 109 V CA 1.819 64.086 62.300 -0.054 0.000 1.038 109 V CB -0.464 31.346 31.823 -0.022 0.000 0.651 109 V HN 0.155 nan 8.190 nan 0.000 0.450 110 R N 0.189 120.698 120.500 0.015 0.000 2.070 110 R HA -0.216 4.127 4.340 0.005 0.000 0.233 110 R C 2.294 178.583 176.300 -0.020 0.000 1.137 110 R CA 2.200 58.325 56.100 0.041 0.000 0.945 110 R CB -0.276 30.057 30.300 0.056 0.000 0.845 110 R HN 0.617 nan 8.270 nan 0.000 0.430 111 E N 0.070 120.236 120.200 -0.057 0.000 2.153 111 E HA -0.182 4.171 4.350 0.005 0.000 0.194 111 E C 2.024 178.556 176.600 -0.113 0.000 0.988 111 E CA 1.377 57.719 56.400 -0.096 0.000 0.811 111 E CB 0.105 29.714 29.700 -0.152 0.000 0.746 111 E HN 0.363 nan 8.360 nan 0.000 0.466 112 K N 0.374 120.704 120.400 -0.118 0.000 2.025 112 K HA -0.131 4.192 4.320 0.005 0.000 0.207 112 K C 2.145 178.689 176.600 -0.093 0.000 1.049 112 K CA 0.765 56.983 56.287 -0.115 0.000 0.933 112 K CB -0.125 32.306 32.500 -0.116 0.000 0.714 112 K HN 0.021 nan 8.250 nan 0.000 0.438 113 L N 1.745 122.913 121.223 -0.093 0.000 2.046 113 L HA -0.201 4.142 4.340 0.005 0.000 0.208 113 L C 2.475 179.314 176.870 -0.051 0.000 1.077 113 L CA 1.689 56.479 54.840 -0.083 0.000 0.747 113 L CB -0.488 41.515 42.059 -0.093 0.000 0.896 113 L HN 0.202 nan 8.230 nan 0.000 0.432 114 Q N -0.701 119.075 119.800 -0.040 0.000 2.030 114 Q HA -0.258 4.085 4.340 0.005 0.000 0.204 114 Q C 2.137 178.115 176.000 -0.036 0.000 0.986 114 Q CA 2.246 58.031 55.803 -0.031 0.000 0.843 114 Q CB -0.281 28.441 28.738 -0.027 0.000 0.904 114 Q HN 0.651 nan 8.270 nan 0.000 0.420 115 A N -0.142 122.648 122.820 -0.049 0.000 1.902 115 A HA -0.160 4.163 4.320 0.005 0.000 0.217 115 A C 2.247 179.807 177.584 -0.039 0.000 1.181 115 A CA 1.757 53.767 52.037 -0.044 0.000 0.623 115 A CB -0.628 18.336 19.000 -0.060 0.000 0.818 115 A HN 0.448 nan 8.150 nan 0.000 0.443 116 S N -0.044 115.628 115.700 -0.046 0.000 2.356 116 S HA -0.085 4.388 4.470 0.005 0.000 0.223 116 S C 1.836 176.412 174.600 -0.040 0.000 1.032 116 S CA 1.496 59.670 58.200 -0.043 0.000 1.005 116 S CB -0.454 62.719 63.200 -0.046 0.000 0.867 116 S HN 0.505 nan 8.310 nan 0.000 0.449 117 L N 1.064 122.263 121.223 -0.041 0.000 2.093 117 L HA -0.065 4.278 4.340 0.005 0.000 0.208 117 L C 2.415 179.267 176.870 -0.029 0.000 1.085 117 L CA 1.103 55.919 54.840 -0.039 0.000 0.755 117 L CB -0.423 41.611 42.059 -0.042 0.000 0.904 117 L HN 0.230 nan 8.230 nan 0.000 0.435 118 K N 0.042 120.428 120.400 -0.024 0.000 2.152 118 K HA -0.127 4.196 4.320 0.005 0.000 0.206 118 K C 1.052 177.643 176.600 -0.015 0.000 1.048 118 K CA 1.060 57.337 56.287 -0.016 0.000 0.933 118 K CB -0.089 32.404 32.500 -0.012 0.000 0.721 118 K HN 0.332 nan 8.250 nan 0.000 0.447 119 N N 1.074 119.762 118.700 -0.020 0.000 2.279 119 N HA 0.044 4.787 4.740 0.005 0.000 0.226 119 N C -0.848 174.647 175.510 -0.025 0.000 1.126 119 N CA 0.096 53.135 53.050 -0.018 0.000 0.846 119 N CB 0.459 38.936 38.487 -0.018 0.000 1.050 119 N HN 0.148 nan 8.380 nan 0.000 0.502 120 N N 0.327 119.010 118.700 -0.028 0.000 2.735 120 N HA -0.167 4.576 4.740 0.005 0.000 0.248 120 N C -1.013 174.464 175.510 -0.055 0.000 1.083 120 N CA 0.443 53.472 53.050 -0.036 0.000 0.703 120 N CB -1.014 37.457 38.487 -0.026 0.000 1.005 120 N HN 0.323 nan 8.380 nan 0.000 0.550 121 L N -0.162 121.026 121.223 -0.059 0.000 2.360 121 L HA 0.415 4.758 4.340 0.005 0.000 0.271 121 L C 0.677 177.486 176.870 -0.101 0.000 1.057 121 L CA -0.687 54.105 54.840 -0.080 0.000 0.803 121 L CB 1.202 43.232 42.059 -0.050 0.000 1.207 121 L HN 0.016 nan 8.230 nan 0.000 0.445 122 K N 1.512 121.804 120.400 -0.179 0.000 2.156 122 K HA 0.679 5.003 4.320 0.005 0.000 0.271 122 K C -0.679 175.932 176.600 0.019 0.000 0.995 122 K CA -0.465 55.718 56.287 -0.173 0.000 0.890 122 K CB 1.861 34.055 32.500 -0.511 0.000 1.073 122 K HN 0.667 nan 8.250 nan 0.000 0.454 123 A N 2.352 125.208 122.820 0.061 0.000 2.331 123 A HA 0.473 4.797 4.320 0.005 0.000 0.320 123 A C -0.699 176.924 177.584 0.065 0.000 1.138 123 A CA -0.740 51.337 52.037 0.066 0.000 0.790 123 A CB 1.096 20.075 19.000 -0.036 0.000 1.206 123 A HN 0.448 nan 8.150 nan 0.000 0.470 124 V N 3.767 123.717 119.914 0.060 0.000 2.294 124 V HA 0.278 4.402 4.120 0.005 0.000 0.272 124 V C -0.276 175.749 176.094 -0.115 0.000 1.027 124 V CA -0.373 61.902 62.300 -0.042 0.000 0.823 124 V CB 0.839 32.646 31.823 -0.027 0.000 1.030 124 V HN 0.602 nan 8.190 nan 0.000 0.457 125 V N 4.199 124.032 119.914 -0.135 0.000 2.370 125 V HA 0.353 4.476 4.120 0.005 0.000 0.279 125 V C 0.227 176.274 176.094 -0.079 0.000 1.029 125 V CA -0.410 61.768 62.300 -0.203 0.000 0.870 125 V CB 1.292 32.802 31.823 -0.521 0.000 0.984 125 V HN 0.896 nan 8.190 nan 0.000 0.451 126 C N 6.098 125.351 119.300 -0.079 0.000 2.366 126 C HA 0.939 5.402 4.460 0.005 0.000 0.345 126 C C -0.155 174.883 174.990 0.079 0.000 1.209 126 C CA -0.734 58.213 59.018 -0.119 0.000 2.050 126 C CB 0.062 27.706 27.740 -0.160 0.000 2.359 126 C HN 0.891 nan 8.230 nan 0.000 0.527 127 F N -0.476 119.479 119.950 0.009 0.000 2.773 127 F HA 0.924 5.452 4.527 0.003 0.000 0.314 127 F C -0.173 175.670 175.800 0.071 0.000 1.160 127 F CA -0.291 57.752 58.000 0.071 0.000 0.920 127 F CB 1.138 40.243 39.000 0.174 0.000 1.323 127 F HN 1.042 nan 8.300 nan 0.000 0.457 128 G N 0.390 109.389 108.800 0.332 0.000 2.347 128 G HA2 0.438 4.401 3.960 0.005 0.000 0.303 128 G HA3 0.438 4.401 3.960 0.005 0.000 0.303 128 G C -2.447 172.587 174.900 0.223 0.000 1.481 128 G CA -0.668 44.587 45.100 0.259 0.000 0.914 128 G HN 1.059 nan 8.290 nan 0.000 0.638 129 E N 0.069 120.448 120.200 0.298 0.000 2.202 129 E HA 0.691 5.044 4.350 0.005 0.000 0.272 129 E C 0.515 177.253 176.600 0.231 0.000 0.951 129 E CA -0.084 56.458 56.400 0.236 0.000 0.813 129 E CB 1.724 31.562 29.700 0.229 0.000 1.151 129 E HN 0.933 nan 8.360 nan 0.000 0.398 130 S N 2.250 118.039 115.700 0.148 0.000 2.634 130 S HA 0.076 4.549 4.470 0.005 0.000 0.261 130 S C 1.275 175.986 174.600 0.185 0.000 1.271 130 S CA -0.496 57.781 58.200 0.128 0.000 0.985 130 S CB 0.653 63.891 63.200 0.064 0.000 0.968 130 S HN 0.591 nan 8.310 nan 0.000 0.568 131 L N 0.884 122.211 121.223 0.174 0.000 2.042 131 L HA -0.041 4.302 4.340 0.005 0.000 0.210 131 L C 2.842 179.765 176.870 0.088 0.000 1.076 131 L CA 2.499 57.446 54.840 0.178 0.000 0.749 131 L CB -1.222 40.922 42.059 0.142 0.000 0.893 131 L HN 0.914 nan 8.230 nan 0.000 0.432 132 E N -0.903 119.334 120.200 0.061 0.000 2.110 132 E HA -0.261 4.092 4.350 0.005 0.000 0.193 132 E C 2.171 178.784 176.600 0.022 0.000 0.988 132 E CA 1.625 58.045 56.400 0.033 0.000 0.804 132 E CB -0.256 29.460 29.700 0.027 0.000 0.745 132 E HN 0.795 nan 8.360 nan 0.000 0.458 133 Q N -0.739 119.081 119.800 0.034 0.000 2.079 133 Q HA -0.048 4.296 4.340 0.005 0.000 0.200 133 Q C 2.505 178.500 176.000 -0.010 0.000 0.974 133 Q CA 1.724 57.541 55.803 0.023 0.000 0.840 133 Q CB -0.249 28.518 28.738 0.049 0.000 0.898 133 Q HN 0.269 nan 8.270 nan 0.000 0.430 134 R N 1.158 121.637 120.500 -0.035 0.000 2.075 134 R HA -0.150 4.193 4.340 0.005 0.000 0.232 134 R C 1.698 177.919 176.300 -0.132 0.000 1.126 134 R CA 1.462 57.473 56.100 -0.149 0.000 0.963 134 R CB 0.057 30.131 30.300 -0.376 0.000 0.858 134 R HN 0.235 nan 8.270 nan 0.000 0.435 135 E N 0.137 120.289 120.200 -0.080 0.000 2.204 135 E HA -0.210 4.143 4.350 0.005 0.000 0.195 135 E C 1.606 178.180 176.600 -0.044 0.000 0.990 135 E CA 1.140 57.506 56.400 -0.057 0.000 0.821 135 E CB 0.103 29.790 29.700 -0.021 0.000 0.750 135 E HN 0.516 nan 8.360 nan 0.000 0.477 136 Q N -0.794 118.985 119.800 -0.035 0.000 2.320 136 Q HA 0.063 4.407 4.340 0.005 0.000 0.201 136 Q C 0.285 176.266 176.000 -0.033 0.000 0.910 136 Q CA 0.435 56.223 55.803 -0.026 0.000 0.946 136 Q CB 0.123 28.853 28.738 -0.013 0.000 1.062 136 Q HN 0.458 nan 8.270 nan 0.000 0.503 137 N N 1.507 120.176 118.700 -0.051 0.000 2.758 137 N HA -0.232 4.511 4.740 0.005 0.000 0.248 137 N C 0.286 175.772 175.510 -0.040 0.000 1.076 137 N CA 1.294 54.310 53.050 -0.056 0.000 0.696 137 N CB -2.225 36.234 38.487 -0.048 0.000 0.979 137 N HN 0.318 nan 8.380 nan 0.000 0.550 138 K N -0.754 119.626 120.400 -0.032 0.000 2.414 138 K HA 0.139 4.462 4.320 0.005 0.000 0.204 138 K C 1.671 178.270 176.600 -0.002 0.000 1.026 138 K CA 0.431 56.709 56.287 -0.014 0.000 1.108 138 K CB 0.311 32.810 32.500 -0.002 0.000 0.855 138 K HN 0.509 nan 8.250 nan 0.000 0.517 139 T N 1.841 116.385 114.554 -0.017 0.000 2.635 139 T HA -0.180 4.173 4.350 0.005 0.000 0.267 139 T C 1.780 176.493 174.700 0.021 0.000 1.040 139 T CA 1.475 63.580 62.100 0.009 0.000 1.156 139 T CB -0.145 68.700 68.868 -0.038 0.000 0.863 139 T HN 0.196 nan 8.240 nan 0.000 0.430 140 I N 0.698 121.263 120.570 -0.008 0.000 2.226 140 I HA -0.138 4.036 4.170 0.005 0.000 0.245 140 I C 2.744 178.854 176.117 -0.012 0.000 1.100 140 I CA 1.354 62.646 61.300 -0.014 0.000 1.374 140 I CB -0.431 37.554 38.000 -0.025 0.000 1.057 140 I HN 0.327 nan 8.210 nan 0.000 0.413 141 E N 1.139 121.333 120.200 -0.010 0.000 2.051 141 E HA -0.198 4.156 4.350 0.005 0.000 0.192 141 E C 2.336 178.935 176.600 -0.003 0.000 0.991 141 E CA 1.690 58.083 56.400 -0.011 0.000 0.799 141 E CB 0.126 29.821 29.700 -0.009 0.000 0.748 141 E HN 0.274 nan 8.360 nan 0.000 0.449 142 V N 1.199 121.126 119.914 0.022 0.000 2.295 142 V HA -0.267 3.856 4.120 0.005 0.000 0.246 142 V C 2.426 178.550 176.094 0.050 0.000 1.049 142 V CA 1.771 64.099 62.300 0.046 0.000 1.024 142 V CB -0.402 31.469 31.823 0.080 0.000 0.648 142 V HN 0.326 nan 8.190 nan 0.000 0.447 143 I N -0.070 120.542 120.570 0.069 0.000 2.226 143 I HA -0.231 3.942 4.170 0.005 0.000 0.245 143 I C 2.541 178.592 176.117 -0.110 0.000 1.100 143 I CA 1.777 63.108 61.300 0.051 0.000 1.374 143 I CB -0.630 37.448 38.000 0.131 0.000 1.057 143 I HN 0.322 nan 8.210 nan 0.000 0.413 144 T N -0.088 114.415 114.554 -0.086 0.000 2.684 144 T HA -0.254 4.099 4.350 0.005 0.000 0.267 144 T C 2.117 176.731 174.700 -0.143 0.000 1.036 144 T CA 1.836 63.862 62.100 -0.124 0.000 1.148 144 T CB -0.262 68.558 68.868 -0.080 0.000 0.863 144 T HN 0.195 nan 8.240 nan 0.000 0.436 145 K N 0.882 121.228 120.400 -0.090 0.000 2.057 145 K HA -0.087 4.236 4.320 0.005 0.000 0.207 145 K C 2.461 179.004 176.600 -0.095 0.000 1.049 145 K CA 1.473 57.715 56.287 -0.075 0.000 0.931 145 K CB -0.595 31.887 32.500 -0.030 0.000 0.714 145 K HN 0.616 nan 8.250 nan 0.000 0.440 146 Q N -0.586 119.160 119.800 -0.089 0.000 2.079 146 Q HA -0.047 4.297 4.340 0.005 0.000 0.200 146 Q C 2.238 178.096 176.000 -0.236 0.000 0.974 146 Q CA 1.785 57.553 55.803 -0.059 0.000 0.840 146 Q CB -0.152 28.614 28.738 0.047 0.000 0.898 146 Q HN 0.310 nan 8.270 nan 0.000 0.430 147 V N 1.179 120.771 119.914 -0.536 0.000 2.307 147 V HA -0.230 3.893 4.120 0.005 0.000 0.245 147 V C 1.896 177.427 176.094 -0.937 0.000 1.045 147 V CA 1.693 63.420 62.300 -0.955 0.000 1.024 147 V CB -0.360 30.998 31.823 -0.775 0.000 0.651 147 V HN 0.264 nan 8.190 nan 0.000 0.449 148 K N 0.269 120.372 120.400 -0.495 0.000 2.360 148 K HA -0.061 4.263 4.320 0.005 0.000 0.201 148 K C 2.102 178.537 176.600 -0.275 0.000 1.046 148 K CA 1.062 57.144 56.287 -0.342 0.000 0.945 148 K CB -0.300 32.079 32.500 -0.202 0.000 0.750 148 K HN 0.492 nan 8.250 nan 0.000 0.464 149 A N 0.843 123.513 122.820 -0.250 0.000 2.015 149 A HA -0.127 4.196 4.320 0.005 0.000 0.219 149 A C 1.641 179.231 177.584 0.010 0.000 1.163 149 A CA 1.235 53.230 52.037 -0.070 0.000 0.646 149 A CB -0.365 18.658 19.000 0.039 0.000 0.806 149 A HN 0.503 nan 8.150 nan 0.000 0.448 150 F N -4.899 115.009 119.950 -0.070 0.000 2.876 150 F HA 0.351 4.880 4.527 0.004 0.000 0.344 150 F C 1.241 177.002 175.800 -0.066 0.000 1.029 150 F CA 0.123 58.086 58.000 -0.062 0.000 1.154 150 F CB -0.098 38.869 39.000 -0.056 0.000 1.040 150 F HN -0.117 nan 8.300 nan 0.000 0.576 151 V N 3.176 122.784 119.914 -0.510 0.000 2.469 151 V HA -0.257 3.867 4.120 0.005 0.000 0.251 151 V C 2.207 178.253 176.094 -0.081 0.000 1.064 151 V CA 2.859 64.968 62.300 -0.318 0.000 1.066 151 V CB -0.594 30.987 31.823 -0.403 0.000 0.667 151 V HN 0.635 nan 8.190 nan 0.000 0.461 152 D N -0.749 119.613 120.400 -0.063 0.000 2.264 152 D HA -0.185 4.458 4.640 0.005 0.000 0.208 152 D C 1.901 178.204 176.300 0.005 0.000 0.966 152 D CA 1.057 55.051 54.000 -0.010 0.000 0.864 152 D CB -0.245 40.545 40.800 -0.017 0.000 0.933 152 D HN 0.514 nan 8.370 nan 0.000 0.499 153 L N 0.501 121.729 121.223 0.008 0.000 2.313 153 L HA 0.094 4.437 4.340 0.005 0.000 0.214 153 L C 1.242 178.086 176.870 -0.043 0.000 1.119 153 L CA 0.091 54.933 54.840 0.003 0.000 0.809 153 L CB -0.259 41.818 42.059 0.029 0.000 0.933 153 L HN -0.089 nan 8.230 nan 0.000 0.449 154 I N 2.109 122.616 120.570 -0.105 0.000 2.664 154 I HA -0.117 4.056 4.170 0.005 0.000 0.284 154 I C 0.832 176.780 176.117 -0.282 0.000 1.154 154 I CA 0.085 61.197 61.300 -0.313 0.000 1.402 154 I CB 0.366 37.957 38.000 -0.681 0.000 1.395 154 I HN 0.229 nan 8.210 nan 0.000 0.545 155 D N 4.006 124.296 120.400 -0.184 0.000 2.423 155 D HA -0.002 4.641 4.640 0.005 0.000 0.212 155 D C 0.399 176.705 176.300 0.010 0.000 1.060 155 D CA 0.224 54.201 54.000 -0.038 0.000 0.872 155 D CB 0.197 40.989 40.800 -0.012 0.000 1.012 155 D HN 0.357 nan 8.370 nan 0.000 0.503 156 N N -0.163 118.487 118.700 -0.084 0.000 2.430 156 N HA 0.147 4.890 4.740 0.005 0.000 0.290 156 N C -1.149 174.326 175.510 -0.059 0.000 1.063 156 N CA -0.494 52.573 53.050 0.029 0.000 0.883 156 N CB 1.098 39.601 38.487 0.027 0.000 1.465 156 N HN -0.169 nan 8.380 nan 0.000 0.493 157 F N 0.769 120.744 119.950 0.040 0.000 2.797 157 F HA 0.219 4.749 4.527 0.005 0.000 0.302 157 F C 1.321 177.155 175.800 0.057 0.000 1.130 157 F CA -0.083 57.945 58.000 0.047 0.000 1.387 157 F CB 0.478 39.502 39.000 0.040 0.000 1.107 157 F HN 0.398 nan 8.300 nan 0.000 0.577 158 D N -0.863 119.642 120.400 0.176 0.000 2.327 158 D HA -0.010 4.633 4.640 0.005 0.000 0.205 158 D C 1.445 177.818 176.300 0.122 0.000 0.989 158 D CA 0.608 54.696 54.000 0.147 0.000 0.873 158 D CB -0.070 40.810 40.800 0.132 0.000 0.955 158 D HN 0.153 nan 8.370 nan 0.000 0.515 159 N N -0.167 118.569 118.700 0.061 0.000 2.325 159 N HA 0.040 4.784 4.740 0.005 0.000 0.182 159 N C -0.227 175.286 175.510 0.004 0.000 1.088 159 N CA 0.168 53.234 53.050 0.028 0.000 0.879 159 N CB 1.518 39.995 38.487 -0.018 0.000 0.983 159 N HN -0.027 nan 8.380 nan 0.000 0.471 160 V N 1.821 121.718 119.914 -0.028 0.000 2.448 160 V HA 0.449 4.572 4.120 0.005 0.000 0.295 160 V C -0.472 175.608 176.094 -0.022 0.000 1.025 160 V CA -0.766 61.509 62.300 -0.041 0.000 0.859 160 V CB 1.802 33.566 31.823 -0.099 0.000 0.988 160 V HN -0.117 nan 8.190 nan 0.000 0.431 161 I N 5.720 126.253 120.570 -0.063 0.000 2.406 161 I HA 0.468 4.641 4.170 0.005 0.000 0.290 161 I C -0.251 175.817 176.117 -0.083 0.000 0.999 161 I CA -0.095 61.111 61.300 -0.156 0.000 1.124 161 I CB 1.706 39.384 38.000 -0.536 0.000 1.289 161 I HN 0.373 nan 8.210 nan 0.000 0.441 162 L N 6.122 127.349 121.223 0.007 0.000 2.343 162 L HA 0.709 5.053 4.340 0.005 0.000 0.275 162 L C -0.632 176.196 176.870 -0.069 0.000 1.056 162 L CA -0.984 53.925 54.840 0.115 0.000 0.804 162 L CB 1.435 43.703 42.059 0.348 0.000 1.203 162 L HN 0.229 nan 8.230 nan 0.000 0.440 163 V N 2.030 121.803 119.914 -0.235 0.000 2.525 163 V HA 0.209 4.332 4.120 0.005 0.000 0.299 163 V C -1.060 174.617 176.094 -0.695 0.000 1.034 163 V CA -0.636 61.461 62.300 -0.339 0.000 0.863 163 V CB 1.704 33.388 31.823 -0.233 0.000 0.999 163 V HN 0.475 nan 8.190 nan 0.000 0.423 164 Y N 4.137 124.067 120.300 -0.617 0.000 2.383 164 Y HA 0.446 4.999 4.550 0.005 0.000 0.344 164 Y C 0.370 176.054 175.900 -0.361 0.000 0.986 164 Y CA -0.592 57.174 58.100 -0.558 0.000 1.175 164 Y CB 0.848 39.162 38.460 -0.244 0.000 1.152 164 Y HN 0.678 nan 8.280 nan 0.000 0.511 165 E N 9.061 128.753 120.200 -0.847 0.000 2.055 165 E HA 0.213 4.566 4.350 0.005 0.000 0.274 165 E C -2.479 173.513 176.600 -1.013 0.000 0.949 165 E CA -2.266 53.625 56.400 -0.847 0.000 0.775 165 E CB 0.858 30.198 29.700 -0.599 0.000 1.097 165 E HN 0.461 nan 8.360 nan 0.000 0.404 166 P HA 0.035 nan 4.420 nan 0.000 0.252 166 P C 0.582 177.388 177.300 -0.822 0.000 1.727 166 P CA 0.097 62.644 63.100 -0.921 0.000 1.134 166 P CB 0.075 31.236 31.700 -0.898 0.000 1.876 167 L N 1.343 122.279 121.223 -0.479 0.000 2.191 167 L HA -0.091 4.252 4.340 0.005 0.000 0.212 167 L C 2.391 179.139 176.870 -0.202 0.000 1.103 167 L CA 1.116 55.733 54.840 -0.371 0.000 0.769 167 L CB -1.011 40.912 42.059 -0.226 0.000 0.908 167 L HN 0.395 nan 8.230 nan 0.000 0.438 168 W N 0.488 121.731 121.300 -0.095 0.000 2.525 168 W HA 0.047 4.706 4.660 -0.002 0.000 0.259 168 W C 1.580 178.080 176.519 -0.030 0.000 1.253 168 W CA 0.696 58.019 57.345 -0.037 0.000 1.262 168 W CB -0.612 28.852 29.460 0.007 0.000 1.122 168 W HN 0.139 nan 8.180 nan 0.000 0.607 169 A N 0.500 122.914 122.820 -0.676 0.000 2.390 169 A HA 0.336 4.659 4.320 0.005 0.000 0.232 169 A C 0.558 177.938 177.584 -0.340 0.000 1.233 169 A CA -0.226 51.465 52.037 -0.578 0.000 0.907 169 A CB -0.317 18.086 19.000 -0.995 0.000 0.967 169 A HN 0.151 nan 8.150 nan 0.000 0.512 170 I N -0.138 120.241 120.570 -0.319 0.000 2.321 170 I HA 0.479 4.652 4.170 0.005 0.000 0.291 170 I C 1.396 177.448 176.117 -0.109 0.000 0.998 170 I CA 0.399 61.567 61.300 -0.219 0.000 1.227 170 I CB 1.325 39.142 38.000 -0.305 0.000 1.368 170 I HN 0.333 nan 8.210 nan 0.000 0.466 171 G N 3.656 112.423 108.800 -0.054 0.000 2.189 171 G HA2 -0.292 3.671 3.960 0.005 0.000 0.267 171 G HA3 -0.292 3.671 3.960 0.005 0.000 0.267 171 G C 0.341 175.239 174.900 -0.005 0.000 0.975 171 G CA 0.644 45.737 45.100 -0.011 0.000 0.644 171 G HN 0.722 nan 8.290 nan 0.000 0.537 172 T N -3.570 110.975 114.554 -0.014 0.000 2.864 172 T HA 0.658 5.011 4.350 0.005 0.000 0.276 172 T C 1.586 176.295 174.700 0.015 0.000 1.006 172 T CA 0.481 62.588 62.100 0.013 0.000 0.970 172 T CB 1.470 70.361 68.868 0.038 0.000 1.420 172 T HN 1.011 nan 8.240 nan 0.000 0.601 173 G N -0.429 108.392 108.800 0.036 0.000 2.838 173 G HA2 0.163 4.126 3.960 0.005 0.000 0.210 173 G HA3 0.163 4.126 3.960 0.005 0.000 0.210 173 G C 0.525 175.456 174.900 0.052 0.000 1.153 173 G CA -0.191 44.931 45.100 0.037 0.000 0.778 173 G HN 0.485 nan 8.290 nan 0.000 0.539 174 K N 1.197 121.646 120.400 0.081 0.000 2.237 174 K HA 0.372 4.695 4.320 0.005 0.000 0.270 174 K C -0.576 176.059 176.600 0.058 0.000 1.015 174 K CA 0.249 56.619 56.287 0.139 0.000 0.949 174 K CB 1.129 33.818 32.500 0.314 0.000 0.976 174 K HN -0.039 nan 8.250 nan 0.000 0.472 175 T N 0.650 115.261 114.554 0.095 0.000 2.848 175 T HA 0.432 4.785 4.350 0.005 0.000 0.285 175 T C -0.561 174.180 174.700 0.069 0.000 0.995 175 T CA -0.748 61.364 62.100 0.020 0.000 0.970 175 T CB 1.694 70.582 68.868 0.033 0.000 0.976 175 T HN 0.562 nan 8.240 nan 0.000 0.441 176 A N 3.009 125.786 122.820 -0.072 0.000 2.289 176 A HA 0.651 4.974 4.320 0.005 0.000 0.298 176 A C 0.835 178.468 177.584 0.081 0.000 1.208 176 A CA -0.684 51.385 52.037 0.052 0.000 0.845 176 A CB -0.042 18.881 19.000 -0.129 0.000 1.125 176 A HN 0.867 nan 8.150 nan 0.000 0.517 177 T N 0.898 115.532 114.554 0.133 0.000 2.899 177 T HA 0.458 4.812 4.350 0.005 0.000 0.284 177 T C -1.929 172.750 174.700 -0.035 0.000 1.004 177 T CA -1.576 60.547 62.100 0.037 0.000 1.043 177 T CB 0.994 69.895 68.868 0.055 0.000 1.013 177 T HN 0.288 nan 8.240 nan 0.000 0.518 178 P HA -0.155 nan 4.420 nan 0.000 0.216 178 P C 1.575 178.809 177.300 -0.111 0.000 1.150 178 P CA 1.084 64.075 63.100 -0.182 0.000 0.843 178 P CB 0.082 31.700 31.700 -0.138 0.000 0.787 179 E N -0.087 120.088 120.200 -0.041 0.000 2.216 179 E HA -0.159 4.194 4.350 0.005 0.000 0.192 179 E C 1.916 178.533 176.600 0.028 0.000 0.988 179 E CA 0.905 57.297 56.400 -0.013 0.000 0.834 179 E CB -0.915 28.783 29.700 -0.003 0.000 0.772 179 E HN 0.374 nan 8.360 nan 0.000 0.479 180 Q N 0.765 120.611 119.800 0.077 0.000 2.119 180 Q HA -0.023 4.320 4.340 0.005 0.000 0.201 180 Q C 2.209 178.337 176.000 0.213 0.000 0.972 180 Q CA 1.735 57.631 55.803 0.155 0.000 0.847 180 Q CB -0.164 28.735 28.738 0.268 0.000 0.903 180 Q HN 0.410 nan 8.270 nan 0.000 0.433 181 A N 0.517 123.455 122.820 0.196 0.000 1.897 181 A HA -0.245 4.078 4.320 0.005 0.000 0.215 181 A C 2.010 179.647 177.584 0.089 0.000 1.181 181 A CA 1.534 53.724 52.037 0.256 0.000 0.620 181 A CB -0.544 18.506 19.000 0.084 0.000 0.821 181 A HN 0.299 nan 8.150 nan 0.000 0.443 182 Q N 0.420 120.193 119.800 -0.044 0.000 2.077 182 Q HA -0.143 4.200 4.340 0.005 0.000 0.206 182 Q C 1.766 177.793 176.000 0.045 0.000 0.989 182 Q CA 2.116 57.890 55.803 -0.049 0.000 0.853 182 Q CB -0.662 28.045 28.738 -0.052 0.000 0.907 182 Q HN 0.628 nan 8.270 nan 0.000 0.418 183 L N -0.650 120.596 121.223 0.039 0.000 2.141 183 L HA -0.126 4.217 4.340 0.005 0.000 0.209 183 L C 2.301 179.184 176.870 0.022 0.000 1.094 183 L CA 0.725 55.583 54.840 0.030 0.000 0.763 183 L CB -0.408 41.661 42.059 0.016 0.000 0.908 183 L HN 0.142 nan 8.230 nan 0.000 0.437 184 V N -0.926 118.995 119.914 0.011 0.000 2.323 184 V HA -0.283 3.840 4.120 0.005 0.000 0.244 184 V C 2.410 178.488 176.094 -0.026 0.000 1.041 184 V CA 1.571 63.806 62.300 -0.108 0.000 1.025 184 V CB -0.751 30.805 31.823 -0.444 0.000 0.656 184 V HN 0.461 nan 8.190 nan 0.000 0.451 185 H N 0.055 119.083 119.070 -0.070 0.000 2.353 185 H HA -0.232 4.327 4.556 0.005 0.000 0.298 185 H C 2.469 177.814 175.328 0.029 0.000 1.103 185 H CA 2.044 58.105 56.048 0.022 0.000 1.293 185 H CB 0.134 29.935 29.762 0.065 0.000 1.372 185 H HN 0.344 nan 8.280 nan 0.000 0.501 186 K N 0.560 121.043 120.400 0.140 0.000 2.097 186 K HA -0.133 4.190 4.320 0.005 0.000 0.206 186 K C 2.024 178.649 176.600 0.041 0.000 1.049 186 K CA 1.119 57.452 56.287 0.077 0.000 0.933 186 K CB 0.284 32.815 32.500 0.052 0.000 0.717 186 K HN 0.209 nan 8.250 nan 0.000 0.442 187 E N 0.577 120.790 120.200 0.022 0.000 2.107 187 E HA -0.130 4.223 4.350 0.005 0.000 0.191 187 E C 2.027 178.626 176.600 -0.002 0.000 0.982 187 E CA 0.846 57.245 56.400 -0.001 0.000 0.809 187 E CB -0.085 29.603 29.700 -0.019 0.000 0.756 187 E HN 0.393 nan 8.360 nan 0.000 0.459 188 I N 0.694 121.272 120.570 0.013 0.000 2.179 188 I HA -0.263 3.910 4.170 0.005 0.000 0.242 188 I C 2.753 178.887 176.117 0.029 0.000 1.088 188 I CA 1.100 62.418 61.300 0.030 0.000 1.357 188 I CB -0.228 37.834 38.000 0.105 0.000 1.051 188 I HN -0.009 nan 8.210 nan 0.000 0.409 189 R N 1.106 121.633 120.500 0.046 0.000 2.120 189 R HA -0.197 4.146 4.340 0.005 0.000 0.234 189 R C 2.323 178.633 176.300 0.018 0.000 1.123 189 R CA 1.398 57.526 56.100 0.047 0.000 0.975 189 R CB -0.069 30.268 30.300 0.061 0.000 0.866 189 R HN 0.232 nan 8.270 nan 0.000 0.446 190 K N 0.397 120.801 120.400 0.007 0.000 2.097 190 K HA -0.099 4.224 4.320 0.005 0.000 0.205 190 K C 1.930 178.517 176.600 -0.022 0.000 1.050 190 K CA 1.244 57.526 56.287 -0.009 0.000 0.938 190 K CB -0.016 32.478 32.500 -0.010 0.000 0.718 190 K HN 0.157 nan 8.250 nan 0.000 0.442 191 I N 0.589 121.141 120.570 -0.031 0.000 2.226 191 I HA -0.277 3.897 4.170 0.005 0.000 0.245 191 I C 2.104 178.192 176.117 -0.048 0.000 1.100 191 I CA 0.923 62.190 61.300 -0.056 0.000 1.374 191 I CB -0.149 37.796 38.000 -0.092 0.000 1.057 191 I HN -0.031 nan 8.210 nan 0.000 0.413 192 V N 0.891 120.792 119.914 -0.021 0.000 2.343 192 V HA -0.306 3.817 4.120 0.005 0.000 0.247 192 V C 2.512 178.598 176.094 -0.014 0.000 1.051 192 V CA 1.896 64.207 62.300 0.017 0.000 1.036 192 V CB -0.784 31.090 31.823 0.084 0.000 0.654 192 V HN 0.425 nan 8.190 nan 0.000 0.451 193 K N 0.044 120.427 120.400 -0.028 0.000 2.032 193 K HA -0.247 4.076 4.320 0.005 0.000 0.209 193 K C 1.723 178.294 176.600 -0.048 0.000 1.048 193 K CA 2.109 58.367 56.287 -0.048 0.000 0.927 193 K CB -0.192 32.288 32.500 -0.034 0.000 0.712 193 K HN 0.466 nan 8.250 nan 0.000 0.441 194 D N -0.701 119.676 120.400 -0.038 0.000 2.333 194 D HA -0.054 4.589 4.640 0.005 0.000 0.208 194 D C 1.735 178.014 176.300 -0.035 0.000 0.984 194 D CA 1.352 55.330 54.000 -0.037 0.000 0.873 194 D CB 0.392 41.171 40.800 -0.034 0.000 0.935 194 D HN 0.477 nan 8.370 nan 0.000 0.521 195 T N -2.673 111.861 114.554 -0.034 0.000 3.031 195 T HA 0.010 4.363 4.350 0.005 0.000 0.254 195 T C 2.149 176.847 174.700 -0.004 0.000 1.060 195 T CA 0.340 62.423 62.100 -0.027 0.000 1.135 195 T CB -0.225 68.616 68.868 -0.044 0.000 0.896 195 T HN 0.094 nan 8.240 nan 0.000 0.472 196 C N 0.447 119.746 119.300 -0.002 0.000 2.553 196 C HA 0.757 5.220 4.460 0.005 0.000 0.447 196 C C 1.375 176.305 174.990 -0.099 0.000 1.351 196 C CA 0.095 59.116 59.018 0.005 0.000 2.354 196 C CB 0.035 27.841 27.740 0.110 0.000 2.905 196 C HN 0.970 nan 8.230 nan 0.000 0.554 197 G N -0.417 108.304 108.800 -0.132 0.000 2.345 197 G HA2 0.395 4.358 3.960 0.005 0.000 0.310 197 G HA3 0.395 4.358 3.960 0.005 0.000 0.310 197 G C 0.041 174.848 174.900 -0.155 0.000 1.476 197 G CA 0.556 45.571 45.100 -0.142 0.000 0.978 197 G HN 0.214 nan 8.290 nan 0.000 0.656 198 E N 0.329 120.463 120.200 -0.111 0.000 2.047 198 E HA -0.060 4.294 4.350 0.005 0.000 0.191 198 E C 2.181 178.717 176.600 -0.107 0.000 0.987 198 E CA 1.979 58.326 56.400 -0.089 0.000 0.799 198 E CB -0.356 29.308 29.700 -0.060 0.000 0.752 198 E HN 0.805 nan 8.360 nan 0.000 0.449 199 K N -0.507 119.819 120.400 -0.123 0.000 2.097 199 K HA -0.226 4.097 4.320 0.005 0.000 0.206 199 K C 2.493 178.977 176.600 -0.192 0.000 1.049 199 K CA 1.662 57.875 56.287 -0.123 0.000 0.933 199 K CB -0.036 32.401 32.500 -0.105 0.000 0.717 199 K HN 0.334 nan 8.250 nan 0.000 0.442 200 Q N -0.023 119.562 119.800 -0.358 0.000 2.119 200 Q HA -0.042 4.301 4.340 0.005 0.000 0.201 200 Q C 1.917 177.665 176.000 -0.420 0.000 0.972 200 Q CA 1.693 57.059 55.803 -0.728 0.000 0.847 200 Q CB -0.179 27.674 28.738 -1.475 0.000 0.903 200 Q HN 0.405 nan 8.270 nan 0.000 0.433 201 A N 0.793 123.475 122.820 -0.230 0.000 1.930 201 A HA -0.150 4.173 4.320 0.005 0.000 0.217 201 A C 1.653 179.232 177.584 -0.008 0.000 1.175 201 A CA 1.392 53.393 52.037 -0.059 0.000 0.627 201 A CB -0.366 18.608 19.000 -0.044 0.000 0.815 201 A HN 0.278 nan 8.150 nan 0.000 0.443 202 N N -0.240 118.440 118.700 -0.034 0.000 2.459 202 N HA -0.086 4.657 4.740 0.005 0.000 0.181 202 N C 1.725 177.247 175.510 0.020 0.000 1.046 202 N CA 0.993 54.042 53.050 -0.002 0.000 0.904 202 N CB -0.229 38.248 38.487 -0.017 0.000 0.964 202 N HN 0.668 nan 8.380 nan 0.000 0.444 203 Q N 0.085 119.896 119.800 0.019 0.000 2.165 203 Q HA 0.150 4.493 4.340 0.005 0.000 0.197 203 Q C 0.674 176.753 176.000 0.131 0.000 0.952 203 Q CA 0.018 55.863 55.803 0.070 0.000 0.848 203 Q CB 0.573 29.356 28.738 0.076 0.000 0.931 203 Q HN 0.304 nan 8.270 nan 0.000 0.470 204 I N 2.020 122.695 120.570 0.175 0.000 2.648 204 I HA -0.035 4.138 4.170 0.005 0.000 0.284 204 I C -0.369 175.838 176.117 0.149 0.000 1.153 204 I CA -0.125 61.303 61.300 0.215 0.000 1.426 204 I CB 0.487 38.677 38.000 0.316 0.000 1.381 204 I HN -0.022 nan 8.210 nan 0.000 0.571 205 R N 7.307 127.877 120.500 0.117 0.000 2.340 205 R HA 0.504 4.847 4.340 0.005 0.000 0.300 205 R C -0.976 175.361 176.300 0.061 0.000 1.069 205 R CA 0.062 56.217 56.100 0.091 0.000 0.984 205 R CB 0.536 30.864 30.300 0.047 0.000 1.003 205 R HN 0.507 nan 8.270 nan 0.000 0.459 206 I N 5.086 125.713 120.570 0.095 0.000 2.411 206 I HA 0.286 4.459 4.170 0.005 0.000 0.284 206 I C -0.541 175.656 176.117 0.133 0.000 1.012 206 I CA -0.520 60.811 61.300 0.052 0.000 1.119 206 I CB 1.016 39.020 38.000 0.008 0.000 1.261 206 I HN 0.269 nan 8.210 nan 0.000 0.448 207 L N 5.353 126.623 121.223 0.077 0.000 2.334 207 L HA 0.429 4.772 4.340 0.005 0.000 0.275 207 L C -0.554 176.531 176.870 0.358 0.000 1.036 207 L CA -0.999 53.955 54.840 0.190 0.000 0.807 207 L CB 1.080 43.190 42.059 0.084 0.000 1.231 207 L HN 0.437 nan 8.230 nan 0.000 0.438 208 Y N 0.600 121.102 120.300 0.337 0.000 2.335 208 Y HA 0.380 4.933 4.550 0.006 0.000 0.331 208 Y C 0.853 176.860 175.900 0.178 0.000 1.094 208 Y CA -0.431 57.867 58.100 0.329 0.000 1.253 208 Y CB 1.506 40.123 38.460 0.262 0.000 1.203 208 Y HN 0.601 nan 8.280 nan 0.000 0.508 209 G N 3.937 112.417 108.800 -0.534 0.000 3.575 209 G HA2 0.308 4.271 3.960 0.005 0.000 0.273 209 G HA3 0.308 4.271 3.960 0.005 0.000 0.273 209 G C 0.485 174.971 174.900 -0.691 0.000 1.053 209 G CA 0.172 44.985 45.100 -0.479 0.000 0.803 209 G HN 1.016 nan 8.290 nan 0.000 0.528 210 G N 0.182 108.186 108.800 -1.325 0.000 2.531 210 G HA2 0.364 4.327 3.960 0.005 0.000 0.253 210 G HA3 0.364 4.327 3.960 0.005 0.000 0.253 210 G C 0.149 174.861 174.900 -0.314 0.000 1.439 210 G CA -0.125 44.473 45.100 -0.838 0.000 1.056 210 G HN 0.222 nan 8.290 nan 0.000 0.555 211 S N -1.017 114.634 115.700 -0.083 0.000 2.465 211 S HA 0.366 4.839 4.470 0.005 0.000 0.280 211 S C -0.262 174.396 174.600 0.096 0.000 1.232 211 S CA -0.505 57.700 58.200 0.009 0.000 1.066 211 S CB -0.218 62.979 63.200 -0.006 0.000 0.929 211 S HN 0.406 nan 8.310 nan 0.000 0.494 212 V N 6.787 126.729 119.914 0.047 0.000 2.487 212 V HA 0.522 4.645 4.120 0.005 0.000 0.298 212 V C -0.220 175.843 176.094 -0.051 0.000 1.028 212 V CA -0.920 61.363 62.300 -0.027 0.000 0.860 212 V CB 1.551 33.312 31.823 -0.104 0.000 0.991 212 V HN 1.009 nan 8.190 nan 0.000 0.427 213 N N 1.382 120.028 118.700 -0.089 0.000 3.038 213 N HA 0.378 5.121 4.740 0.005 0.000 0.307 213 N C 0.895 176.348 175.510 -0.096 0.000 1.441 213 N CA -0.171 52.846 53.050 -0.055 0.000 0.772 213 N CB 0.646 39.119 38.487 -0.023 0.000 1.651 213 N HN 0.433 nan 8.380 nan 0.000 0.593 214 T N -3.423 111.099 114.554 -0.053 0.000 2.915 214 T HA -0.047 4.307 4.350 0.005 0.000 0.269 214 T C 0.788 175.449 174.700 -0.066 0.000 1.071 214 T CA 1.038 63.101 62.100 -0.061 0.000 1.132 214 T CB -0.277 68.576 68.868 -0.025 0.000 0.878 214 T HN 0.440 nan 8.240 nan 0.000 0.479 215 E N 2.035 122.202 120.200 -0.056 0.000 2.190 215 E HA 0.006 4.359 4.350 0.005 0.000 0.191 215 E C 1.995 178.559 176.600 -0.060 0.000 0.978 215 E CA 0.857 57.228 56.400 -0.047 0.000 0.839 215 E CB -0.247 29.435 29.700 -0.031 0.000 0.787 215 E HN 0.772 nan 8.360 nan 0.000 0.473 216 N N 0.845 119.496 118.700 -0.082 0.000 2.282 216 N HA -0.072 4.671 4.740 0.005 0.000 0.185 216 N C 1.911 177.343 175.510 -0.130 0.000 1.099 216 N CA 0.757 53.753 53.050 -0.091 0.000 0.878 216 N CB -0.924 37.515 38.487 -0.079 0.000 0.993 216 N HN 0.190 nan 8.380 nan 0.000 0.481 217 C N -0.851 118.329 119.300 -0.200 0.000 2.425 217 C HA 0.110 4.573 4.460 0.005 0.000 0.277 217 C C 2.548 177.505 174.990 -0.055 0.000 1.280 217 C CA 0.592 59.414 59.018 -0.326 0.000 1.744 217 C CB -1.413 26.022 27.740 -0.509 0.000 1.989 217 C HN 0.357 nan 8.230 nan 0.000 0.491 218 S N 2.239 117.915 115.700 -0.039 0.000 2.368 218 S HA -0.140 4.333 4.470 0.005 0.000 0.224 218 S C 2.228 176.830 174.600 0.003 0.000 1.029 218 S CA 1.857 60.059 58.200 0.004 0.000 0.988 218 S CB -0.554 62.639 63.200 -0.011 0.000 0.838 218 S HN 0.955 nan 8.310 nan 0.000 0.462 219 S N 1.628 117.315 115.700 -0.022 0.000 2.423 219 S HA 0.073 4.546 4.470 0.005 0.000 0.231 219 S C 1.769 176.343 174.600 -0.043 0.000 1.014 219 S CA 0.613 58.794 58.200 -0.032 0.000 0.965 219 S CB -0.534 62.639 63.200 -0.045 0.000 0.785 219 S HN 0.390 nan 8.310 nan 0.000 0.495 220 L N -0.060 121.147 121.223 -0.028 0.000 2.068 220 L HA 0.189 4.532 4.340 0.005 0.000 0.204 220 L C 2.520 179.399 176.870 0.015 0.000 1.076 220 L CA 0.813 55.637 54.840 -0.026 0.000 0.753 220 L CB -0.400 41.687 42.059 0.047 0.000 0.910 220 L HN 0.287 nan 8.230 nan 0.000 0.439 221 I N -0.034 120.592 120.570 0.092 0.000 2.676 221 I HA -0.241 3.932 4.170 0.005 0.000 0.259 221 I C 2.757 178.815 176.117 -0.099 0.000 1.194 221 I CA 1.208 62.449 61.300 -0.097 0.000 1.473 221 I CB -0.244 37.694 38.000 -0.105 0.000 1.096 221 I HN 0.303 nan 8.210 nan 0.000 0.443 222 Q N -0.812 118.972 119.800 -0.026 0.000 2.297 222 Q HA -0.009 4.334 4.340 0.005 0.000 0.204 222 Q C 0.932 176.932 176.000 0.001 0.000 0.962 222 Q CA 0.369 56.174 55.803 0.004 0.000 0.879 222 Q CB -1.292 27.450 28.738 0.007 0.000 0.947 222 Q HN 0.600 nan 8.270 nan 0.000 0.462 223 Q N 0.841 120.622 119.800 -0.032 0.000 2.330 223 Q HA 0.059 4.403 4.340 0.005 0.000 0.279 223 Q C 1.099 177.098 176.000 -0.002 0.000 1.024 223 Q CA 0.776 56.557 55.803 -0.035 0.000 0.900 223 Q CB 1.104 29.788 28.738 -0.091 0.000 1.221 223 Q HN 0.586 nan 8.270 nan 0.000 0.396 224 E N 2.517 122.729 120.200 0.020 0.000 2.160 224 E HA -0.168 4.185 4.350 0.005 0.000 0.195 224 E C 0.185 176.831 176.600 0.077 0.000 0.991 224 E CA 1.672 58.103 56.400 0.052 0.000 0.810 224 E CB 0.215 29.939 29.700 0.041 0.000 0.742 224 E HN 0.570 nan 8.360 nan 0.000 0.466 225 D N -1.108 119.333 120.400 0.068 0.000 2.395 225 D HA 0.207 4.850 4.640 0.005 0.000 0.213 225 D C 0.074 176.496 176.300 0.203 0.000 1.110 225 D CA -0.082 53.999 54.000 0.135 0.000 0.835 225 D CB 0.371 41.263 40.800 0.154 0.000 0.965 225 D HN 0.379 nan 8.370 nan 0.000 0.505 226 I N 1.817 122.411 120.570 0.040 0.000 2.307 226 I HA 0.098 4.272 4.170 0.005 0.000 0.289 226 I C 0.448 176.539 176.117 -0.043 0.000 1.021 226 I CA -0.261 61.027 61.300 -0.020 0.000 1.224 226 I CB 1.302 39.147 38.000 -0.257 0.000 1.376 226 I HN -0.320 nan 8.210 nan 0.000 0.470 227 D N 5.458 125.879 120.400 0.036 0.000 2.368 227 D HA 0.305 4.948 4.640 0.005 0.000 0.218 227 D C 0.792 176.960 176.300 -0.221 0.000 1.112 227 D CA 0.333 54.358 54.000 0.041 0.000 0.834 227 D CB 1.201 42.139 40.800 0.231 0.000 0.953 227 D HN 0.821 nan 8.370 nan 0.000 0.505 228 G N 0.222 108.727 108.800 -0.492 0.000 2.339 228 G HA2 0.256 4.219 3.960 0.005 0.000 0.275 228 G HA3 0.256 4.219 3.960 0.005 0.000 0.275 228 G C -1.785 172.659 174.900 -0.759 0.000 1.323 228 G CA -1.059 43.517 45.100 -0.872 0.000 0.927 228 G HN 0.046 nan 8.290 nan 0.000 0.486 229 F N -1.122 118.928 119.950 0.168 0.000 2.601 229 F HA 0.721 5.251 4.527 0.005 0.000 0.309 229 F C -0.447 175.478 175.800 0.208 0.000 1.089 229 F CA -1.052 57.060 58.000 0.186 0.000 0.940 229 F CB 2.148 41.251 39.000 0.173 0.000 1.273 229 F HN 0.468 nan 8.300 nan 0.000 0.450 230 L N 3.467 124.885 121.223 0.325 0.000 2.272 230 L HA 0.649 4.992 4.340 0.005 0.000 0.284 230 L C -0.963 176.039 176.870 0.221 0.000 1.045 230 L CA -0.413 54.573 54.840 0.243 0.000 0.842 230 L CB 0.607 42.734 42.059 0.113 0.000 1.224 230 L HN 0.478 nan 8.230 nan 0.000 0.430 231 V N 5.693 125.769 119.914 0.270 0.000 2.465 231 V HA 0.592 4.715 4.120 0.005 0.000 0.279 231 V C 0.971 177.147 176.094 0.137 0.000 1.045 231 V CA 0.189 62.621 62.300 0.221 0.000 0.938 231 V CB 0.755 32.799 31.823 0.368 0.000 0.986 231 V HN 0.859 nan 8.190 nan 0.000 0.467 232 G N 2.655 111.522 108.800 0.111 0.000 2.964 232 G HA2 -0.037 3.926 3.960 0.005 0.000 0.191 232 G HA3 -0.037 3.926 3.960 0.005 0.000 0.191 232 G C 1.067 176.021 174.900 0.089 0.000 1.978 232 G CA 0.606 45.765 45.100 0.099 0.000 0.861 232 G HN 0.657 nan 8.290 nan 0.000 0.584 233 N N 0.777 119.518 118.700 0.068 0.000 2.149 233 N HA -0.068 4.675 4.740 0.005 0.000 0.188 233 N C 2.154 177.698 175.510 0.056 0.000 1.019 233 N CA 1.839 54.918 53.050 0.049 0.000 0.857 233 N CB -0.304 38.203 38.487 0.034 0.000 0.997 233 N HN 0.291 nan 8.380 nan 0.000 0.426 234 A N -0.521 122.350 122.820 0.084 0.000 2.121 234 A HA -0.045 4.278 4.320 0.005 0.000 0.218 234 A C 2.098 179.795 177.584 0.189 0.000 1.154 234 A CA 1.472 53.587 52.037 0.129 0.000 0.679 234 A CB -0.758 18.325 19.000 0.138 0.000 0.795 234 A HN 0.513 nan 8.150 nan 0.000 0.458 235 S N -0.746 114.992 115.700 0.064 0.000 2.562 235 S HA 0.148 4.621 4.470 0.005 0.000 0.221 235 S C 1.310 175.973 174.600 0.106 0.000 0.975 235 S CA 0.503 58.557 58.200 -0.242 0.000 0.918 235 S CB -0.404 62.489 63.200 -0.512 0.000 0.772 235 S HN 0.437 nan 8.310 nan 0.000 0.531 236 L N 0.060 121.302 121.223 0.032 0.000 2.592 236 L HA 0.326 4.669 4.340 0.005 0.000 0.227 236 L C 0.536 177.351 176.870 -0.092 0.000 1.127 236 L CA 0.220 54.957 54.840 -0.171 0.000 0.884 236 L CB -0.036 41.899 42.059 -0.205 0.000 1.065 236 L HN 0.138 nan 8.230 nan 0.000 0.457 237 K N -0.253 120.194 120.400 0.078 0.000 2.156 237 K HA 0.236 4.559 4.320 0.005 0.000 0.250 237 K C 0.473 177.228 176.600 0.258 0.000 0.955 237 K CA -0.565 55.785 56.287 0.106 0.000 0.855 237 K CB 1.707 34.268 32.500 0.101 0.000 1.101 237 K HN -0.106 nan 8.250 nan 0.000 0.434 238 E N 0.401 120.716 120.200 0.192 0.000 2.160 238 E HA -0.177 4.176 4.350 0.005 0.000 0.195 238 E C 1.365 178.139 176.600 0.290 0.000 0.991 238 E CA 1.555 58.119 56.400 0.273 0.000 0.810 238 E CB 0.022 29.809 29.700 0.146 0.000 0.742 238 E HN 0.603 nan 8.360 nan 0.000 0.466 239 S N 0.398 116.220 115.700 0.204 0.000 2.595 239 S HA -0.128 4.345 4.470 0.005 0.000 0.235 239 S C 1.559 176.253 174.600 0.158 0.000 0.974 239 S CA 0.133 58.419 58.200 0.144 0.000 0.942 239 S CB -0.399 62.857 63.200 0.093 0.000 0.766 239 S HN 0.280 nan 8.310 nan 0.000 0.536 240 F N 3.406 123.411 119.950 0.092 0.000 2.269 240 F HA -0.066 4.464 4.527 0.005 0.000 0.301 240 F C 2.101 177.833 175.800 -0.113 0.000 1.082 240 F CA 1.026 59.029 58.000 0.005 0.000 1.360 240 F CB -0.428 38.613 39.000 0.068 0.000 1.041 240 F HN 0.205 nan 8.300 nan 0.000 0.512 241 V N -2.310 117.522 119.914 -0.137 0.000 2.594 241 V HA -0.226 3.897 4.120 0.005 0.000 0.253 241 V C 1.907 177.880 176.094 -0.201 0.000 1.069 241 V CA 2.208 64.385 62.300 -0.206 0.000 1.082 241 V CB -0.867 30.956 31.823 0.001 0.000 0.680 241 V HN 0.175 nan 8.190 nan 0.000 0.469 242 D N 0.665 120.984 120.400 -0.136 0.000 2.183 242 D HA 0.031 4.674 4.640 0.005 0.000 0.203 242 D C 2.099 178.296 176.300 -0.172 0.000 0.969 242 D CA 1.570 55.503 54.000 -0.112 0.000 0.842 242 D CB -0.057 40.710 40.800 -0.055 0.000 0.957 242 D HN 0.531 nan 8.370 nan 0.000 0.484 243 I N 0.681 121.088 120.570 -0.273 0.000 2.315 243 I HA -0.181 3.992 4.170 0.005 0.000 0.248 243 I C 2.280 178.213 176.117 -0.307 0.000 1.117 243 I CA 0.594 61.701 61.300 -0.321 0.000 1.404 243 I CB -0.063 37.707 38.000 -0.384 0.000 1.071 243 I HN -0.069 nan 8.210 nan 0.000 0.419 244 I N 0.618 120.885 120.570 -0.505 0.000 2.252 244 I HA -0.269 3.904 4.170 0.005 0.000 0.245 244 I C 2.410 178.381 176.117 -0.243 0.000 1.102 244 I CA 1.409 62.452 61.300 -0.429 0.000 1.385 244 I CB -0.437 37.215 38.000 -0.580 0.000 1.064 244 I HN 0.120 nan 8.210 nan 0.000 0.414 245 K N 0.797 121.083 120.400 -0.190 0.000 2.209 245 K HA -0.143 4.180 4.320 0.005 0.000 0.204 245 K C 2.284 178.854 176.600 -0.049 0.000 1.048 245 K CA 1.704 57.931 56.287 -0.099 0.000 0.940 245 K CB -0.182 32.277 32.500 -0.069 0.000 0.729 245 K HN 0.436 nan 8.250 nan 0.000 0.451 246 S N 0.429 116.104 115.700 -0.041 0.000 2.423 246 S HA -0.074 4.399 4.470 0.005 0.000 0.231 246 S C 1.900 176.521 174.600 0.034 0.000 1.014 246 S CA 0.946 59.152 58.200 0.009 0.000 0.965 246 S CB 0.022 63.236 63.200 0.024 0.000 0.785 246 S HN 0.263 nan 8.310 nan 0.000 0.495 247 A N 0.339 123.169 122.820 0.017 0.000 2.308 247 A HA 0.554 4.877 4.320 0.005 0.000 0.217 247 A C 0.913 178.574 177.584 0.129 0.000 1.216 247 A CA -0.416 51.634 52.037 0.021 0.000 0.864 247 A CB -0.309 18.627 19.000 -0.107 0.000 0.902 247 A HN 0.530 nan 8.150 nan 0.000 0.499 248 M N 0.000 119.626 119.600 0.044 0.000 2.572 248 M HA 0.000 4.483 4.480 0.005 0.000 0.227 248 M CA 0.000 55.320 55.300 0.034 0.000 0.988 248 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411