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 3gg5_1_C DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIK 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.331 177.300 0.051 0.000 1.155 26 P CA 0.000 63.121 63.100 0.036 0.000 0.800 26 P CB 0.000 31.719 31.700 0.032 0.000 0.726 27 P HA 0.101 nan 4.420 nan 0.000 0.269 27 P C -0.081 177.304 177.300 0.141 0.000 1.215 27 P CA 0.131 63.285 63.100 0.090 0.000 0.780 27 P CB 0.669 32.410 31.700 0.068 0.000 0.898 28 H N 0.608 119.701 119.070 0.038 0.000 2.848 28 H HA 0.133 4.688 4.556 -0.000 0.000 0.317 28 H C 1.761 177.138 175.328 0.082 0.000 1.046 28 H CA 0.713 56.784 56.048 0.039 0.000 1.470 28 H CB 0.863 30.610 29.762 -0.024 0.000 1.483 28 H HN 0.636 nan 8.280 nan 0.000 0.548 29 G N 4.179 113.254 108.800 0.458 0.000 2.606 29 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.221 29 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.221 29 G C 1.378 176.632 174.900 0.590 0.000 1.152 29 G CA 1.029 46.486 45.100 0.596 0.000 0.765 29 G HN 0.768 nan 8.290 nan 0.000 0.595 30 E N -0.231 120.233 120.200 0.440 0.000 2.267 30 E HA -0.059 4.291 4.350 -0.001 0.000 0.197 30 E C 2.564 179.301 176.600 0.228 0.000 0.998 30 E CA 0.272 56.787 56.400 0.193 0.000 0.830 30 E CB -0.163 29.409 29.700 -0.214 0.000 0.751 30 E HN 0.505 nan 8.360 nan 0.000 0.491 31 L N 0.495 121.796 121.223 0.129 0.000 2.012 31 L HA -0.278 4.062 4.340 -0.001 0.000 0.210 31 L C 2.638 179.577 176.870 0.114 0.000 1.073 31 L CA 1.416 56.304 54.840 0.081 0.000 0.748 31 L CB -0.647 41.448 42.059 0.060 0.000 0.891 31 L HN 0.270 nan 8.230 nan 0.000 0.431 32 Q N -0.748 119.119 119.800 0.112 0.000 2.142 32 Q HA -0.327 4.012 4.340 -0.001 0.000 0.213 32 Q C 2.088 178.199 176.000 0.185 0.000 1.004 32 Q CA 2.649 58.493 55.803 0.068 0.000 0.883 32 Q CB -0.580 28.119 28.738 -0.065 0.000 0.939 32 Q HN 0.596 nan 8.270 nan 0.000 0.413 33 Y N 0.818 121.245 120.300 0.211 0.000 2.314 33 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 33 Y C 1.912 177.887 175.900 0.125 0.000 1.129 33 Y CA 0.859 59.099 58.100 0.234 0.000 1.201 33 Y CB -0.093 38.556 38.460 0.314 0.000 0.999 33 Y HN -0.013 nan 8.280 nan 0.000 0.541 34 L N -0.188 121.068 121.223 0.055 0.000 2.027 34 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 34 L C 2.806 179.615 176.870 -0.101 0.000 1.074 34 L CA 1.176 55.964 54.840 -0.087 0.000 0.745 34 L CB -1.342 40.728 42.059 0.018 0.000 0.898 34 L HN 0.415 nan 8.230 nan 0.000 0.433 35 G N -0.384 108.393 108.800 -0.039 0.000 2.599 35 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.219 35 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.219 35 G C 1.479 176.348 174.900 -0.053 0.000 1.193 35 G CA 0.947 46.025 45.100 -0.037 0.000 0.778 35 G HN 0.412 nan 8.290 nan 0.000 0.589 36 Q N -0.458 119.297 119.800 -0.076 0.000 2.084 36 Q HA -0.051 4.289 4.340 -0.001 0.000 0.202 36 Q C 2.703 178.652 176.000 -0.086 0.000 0.978 36 Q CA 0.944 56.708 55.803 -0.066 0.000 0.844 36 Q CB -0.171 28.534 28.738 -0.054 0.000 0.898 36 Q HN 0.425 nan 8.270 nan 0.000 0.426 37 I N 0.794 121.235 120.570 -0.215 0.000 2.163 37 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 37 I C 2.359 178.442 176.117 -0.056 0.000 1.085 37 I CA 1.367 62.569 61.300 -0.164 0.000 1.347 37 I CB -1.307 36.551 38.000 -0.237 0.000 1.044 37 I HN 0.314 nan 8.210 nan 0.000 0.408 38 Q N 0.084 119.861 119.800 -0.038 0.000 2.173 38 Q HA -0.289 4.051 4.340 -0.001 0.000 0.208 38 Q C 2.292 178.322 176.000 0.051 0.000 0.989 38 Q CA 2.051 57.855 55.803 0.001 0.000 0.872 38 Q CB -0.622 28.118 28.738 0.005 0.000 0.909 38 Q HN 0.635 nan 8.270 nan 0.000 0.420 39 H N -0.687 118.351 119.070 -0.054 0.000 2.403 39 H HA 0.057 4.613 4.556 -0.000 0.000 0.298 39 H C 1.817 177.124 175.328 -0.034 0.000 1.059 39 H CA 1.217 57.241 56.048 -0.040 0.000 1.363 39 H CB -0.015 29.721 29.762 -0.044 0.000 1.410 39 H HN 0.148 nan 8.280 nan 0.000 0.528 40 I N -0.196 120.392 120.570 0.029 0.000 2.584 40 I HA -0.149 4.021 4.170 -0.001 0.000 0.255 40 I C 2.046 178.121 176.117 -0.070 0.000 1.145 40 I CA 0.337 61.603 61.300 -0.056 0.000 1.462 40 I CB -0.043 37.952 38.000 -0.008 0.000 1.102 40 I HN 0.230 nan 8.210 nan 0.000 0.433 41 L N 0.054 121.254 121.223 -0.039 0.000 1.989 41 L HA -0.258 4.081 4.340 -0.001 0.000 0.211 41 L C 2.723 179.562 176.870 -0.052 0.000 1.071 41 L CA 1.634 56.453 54.840 -0.035 0.000 0.749 41 L CB -0.659 41.388 42.059 -0.020 0.000 0.890 41 L HN 0.170 nan 8.230 nan 0.000 0.431 42 R N -1.137 119.330 120.500 -0.055 0.000 2.096 42 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 42 R C 1.442 177.680 176.300 -0.103 0.000 1.127 42 R CA 1.575 57.638 56.100 -0.061 0.000 0.968 42 R CB -0.062 30.215 30.300 -0.037 0.000 0.861 42 R HN 0.451 nan 8.270 nan 0.000 0.440 43 C N -1.619 117.573 119.300 -0.180 0.000 3.865 43 C HA 0.297 4.756 4.460 -0.001 0.000 0.297 43 C C 0.853 175.725 174.990 -0.198 0.000 1.758 43 C CA -0.962 57.924 59.018 -0.220 0.000 1.778 43 C CB 0.124 27.620 27.740 -0.408 0.000 3.158 43 C HN 0.475 nan 8.230 nan 0.000 0.598 44 G N 1.590 110.300 108.800 -0.150 0.000 2.630 44 G HA2 0.406 4.366 3.960 -0.001 0.000 0.236 44 G HA3 0.406 4.366 3.960 -0.001 0.000 0.236 44 G C -0.012 174.847 174.900 -0.068 0.000 1.248 44 G CA 0.671 45.716 45.100 -0.091 0.000 0.844 44 G HN 0.780 nan 8.290 nan 0.000 0.588 45 V N 0.049 119.933 119.914 -0.050 0.000 2.630 45 V HA 0.635 4.755 4.120 -0.001 0.000 0.305 45 V C 0.670 176.736 176.094 -0.046 0.000 1.046 45 V CA -1.626 60.647 62.300 -0.044 0.000 0.934 45 V CB 1.626 33.427 31.823 -0.037 0.000 1.003 45 V HN 0.850 nan 8.190 nan 0.000 0.451 46 R N 2.736 123.210 120.500 -0.044 0.000 2.504 46 R HA 0.193 4.532 4.340 -0.001 0.000 0.291 46 R C -0.518 175.748 176.300 -0.057 0.000 0.974 46 R CA 0.397 56.468 56.100 -0.049 0.000 1.077 46 R CB 0.086 30.363 30.300 -0.039 0.000 0.926 46 R HN 0.977 nan 8.270 nan 0.000 0.407 47 K N 2.958 123.311 120.400 -0.077 0.000 2.502 47 K HA 0.268 4.587 4.320 -0.001 0.000 0.257 47 K C -1.662 174.872 176.600 -0.109 0.000 0.938 47 K CA -0.814 55.419 56.287 -0.091 0.000 0.819 47 K CB 1.482 33.918 32.500 -0.107 0.000 1.333 47 K HN 0.525 nan 8.250 nan 0.000 0.434 48 D N 1.595 121.942 120.400 -0.088 0.000 2.342 48 D HA 0.219 4.859 4.640 -0.001 0.000 0.243 48 D C -0.698 175.570 176.300 -0.053 0.000 1.019 48 D CA -0.517 53.446 54.000 -0.062 0.000 0.864 48 D CB 1.523 42.308 40.800 -0.025 0.000 1.315 48 D HN 0.520 nan 8.370 nan 0.000 0.468 49 D N -0.424 119.975 120.400 -0.002 0.000 2.478 49 D HA 0.180 4.819 4.640 -0.001 0.000 0.274 49 D C 1.141 177.465 176.300 0.039 0.000 1.234 49 D CA -0.625 53.391 54.000 0.027 0.000 1.069 49 D CB 0.664 41.538 40.800 0.124 0.000 1.113 49 D HN -0.076 nan 8.370 nan 0.000 0.571 50 R N -0.940 119.592 120.500 0.053 0.000 2.198 50 R HA -0.138 4.201 4.340 -0.001 0.000 0.258 50 R C 1.721 178.046 176.300 0.042 0.000 1.173 50 R CA 2.001 58.129 56.100 0.048 0.000 0.991 50 R CB -1.674 28.667 30.300 0.068 0.000 0.879 50 R HN 0.811 nan 8.270 nan 0.000 0.460 51 T N -3.779 110.810 114.554 0.059 0.000 3.145 51 T HA 0.324 4.674 4.350 -0.001 0.000 0.255 51 T C 1.125 175.849 174.700 0.041 0.000 1.039 51 T CA 0.548 62.677 62.100 0.049 0.000 0.928 51 T CB 0.552 69.457 68.868 0.061 0.000 1.029 51 T HN 0.408 nan 8.240 nan 0.000 0.554 52 G N 1.045 109.867 108.800 0.036 0.000 2.162 52 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.260 52 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.260 52 G C 0.151 175.075 174.900 0.040 0.000 0.976 52 G CA 0.285 45.402 45.100 0.028 0.000 0.655 52 G HN 0.713 nan 8.290 nan 0.000 0.533 53 T N 1.228 115.827 114.554 0.075 0.000 2.817 53 T HA 0.567 4.916 4.350 -0.001 0.000 0.293 53 T C 1.024 175.762 174.700 0.062 0.000 0.964 53 T CA 0.336 62.497 62.100 0.100 0.000 1.085 53 T CB 1.608 70.597 68.868 0.202 0.000 0.921 53 T HN 0.942 nan 8.240 nan 0.000 0.502 54 G N 2.166 110.983 108.800 0.027 0.000 2.569 54 G HA2 0.530 4.490 3.960 -0.001 0.000 0.249 54 G HA3 0.530 4.490 3.960 -0.001 0.000 0.249 54 G C 0.105 174.959 174.900 -0.077 0.000 1.216 54 G CA -0.397 44.688 45.100 -0.025 0.000 0.845 54 G HN 0.857 nan 8.290 nan 0.000 0.568 55 T N -2.110 112.358 114.554 -0.143 0.000 2.778 55 T HA 0.616 4.966 4.350 -0.001 0.000 0.293 55 T C -1.184 173.443 174.700 -0.121 0.000 1.144 55 T CA -0.955 61.015 62.100 -0.217 0.000 1.010 55 T CB 1.556 70.212 68.868 -0.355 0.000 1.325 55 T HN 0.246 nan 8.240 nan 0.000 0.515 56 L N 2.097 123.268 121.223 -0.086 0.000 2.307 56 L HA 0.805 5.145 4.340 -0.001 0.000 0.284 56 L C 0.186 177.050 176.870 -0.009 0.000 1.023 56 L CA -0.152 54.660 54.840 -0.047 0.000 0.810 56 L CB 1.279 43.315 42.059 -0.038 0.000 1.231 56 L HN 1.069 nan 8.230 nan 0.000 0.423 57 S N 3.241 118.937 115.700 -0.006 0.000 2.546 57 S HA 0.908 5.378 4.470 -0.001 0.000 0.274 57 S C -1.223 173.400 174.600 0.038 0.000 1.121 57 S CA -0.484 57.742 58.200 0.044 0.000 0.887 57 S CB 1.745 64.958 63.200 0.021 0.000 1.094 57 S HN 0.218 nan 8.310 nan 0.000 0.474 58 V N 3.526 123.487 119.914 0.079 0.000 2.914 58 V HA 0.663 4.783 4.120 -0.001 0.000 0.314 58 V C -1.099 175.099 176.094 0.173 0.000 1.084 58 V CA -0.847 61.511 62.300 0.096 0.000 0.963 58 V CB 1.831 33.700 31.823 0.077 0.000 1.025 58 V HN 0.899 nan 8.190 nan 0.000 0.432 59 F N 2.546 122.507 119.950 0.017 0.000 2.532 59 F HA 0.753 5.279 4.527 -0.001 0.000 0.365 59 F C 0.266 176.068 175.800 0.003 0.000 1.112 59 F CA 0.278 58.284 58.000 0.010 0.000 1.082 59 F CB 1.077 40.080 39.000 0.005 0.000 1.319 59 F HN 0.809 nan 8.300 nan 0.000 0.457 60 G N 6.919 115.464 108.800 -0.425 0.000 2.551 60 G HA2 0.028 3.988 3.960 -0.001 0.000 0.604 60 G HA3 0.028 3.988 3.960 -0.001 0.000 0.604 60 G C -1.359 173.396 174.900 -0.242 0.000 1.116 60 G CA -0.728 44.095 45.100 -0.462 0.000 1.285 60 G HN 0.675 nan 8.290 nan 0.000 0.586 61 M N 0.561 120.011 119.600 -0.250 0.000 2.690 61 M HA 0.748 5.228 4.480 -0.001 0.000 0.302 61 M C -0.212 175.942 176.300 -0.244 0.000 1.234 61 M CA -0.924 54.254 55.300 -0.205 0.000 0.853 61 M CB 2.834 35.342 32.600 -0.155 0.000 1.748 61 M HN 0.460 nan 8.290 nan 0.000 0.469 62 Q N 1.063 120.739 119.800 -0.206 0.000 2.280 62 Q HA 0.727 5.067 4.340 -0.001 0.000 0.259 62 Q C -2.226 173.670 176.000 -0.174 0.000 0.964 62 Q CA -0.485 55.190 55.803 -0.213 0.000 0.844 62 Q CB 2.256 30.870 28.738 -0.206 0.000 1.334 62 Q HN 0.856 nan 8.270 nan 0.000 0.423 63 A N 3.703 126.438 122.820 -0.142 0.000 2.355 63 A HA 0.782 5.102 4.320 -0.001 0.000 0.324 63 A C -1.146 176.240 177.584 -0.331 0.000 1.117 63 A CA -0.754 51.147 52.037 -0.227 0.000 0.785 63 A CB 1.475 20.381 19.000 -0.157 0.000 1.254 63 A HN 0.800 nan 8.150 nan 0.000 0.453 64 R N 1.166 121.424 120.500 -0.404 0.000 2.474 64 R HA 0.604 4.943 4.340 -0.001 0.000 0.295 64 R C -2.009 174.021 176.300 -0.450 0.000 0.980 64 R CA -0.263 55.645 56.100 -0.321 0.000 0.934 64 R CB 0.774 30.954 30.300 -0.199 0.000 1.101 64 R HN 0.677 nan 8.270 nan 0.000 0.469 65 Y N 1.446 121.779 120.300 0.056 0.000 2.346 65 Y HA 0.185 4.735 4.550 -0.001 0.000 0.332 65 Y C 0.045 175.987 175.900 0.071 0.000 0.985 65 Y CA -0.608 57.559 58.100 0.111 0.000 1.112 65 Y CB 2.335 40.882 38.460 0.145 0.000 1.170 65 Y HN 0.614 nan 8.280 nan 0.000 0.447 66 S N 3.963 119.767 115.700 0.173 0.000 2.516 66 S HA 0.184 4.653 4.470 -0.001 0.000 0.282 66 S C 0.472 175.126 174.600 0.091 0.000 1.286 66 S CA -0.392 57.877 58.200 0.116 0.000 1.066 66 S CB 0.164 63.416 63.200 0.086 0.000 0.884 66 S HN 0.732 nan 8.310 nan 0.000 0.491 67 L N 4.730 126.017 121.223 0.107 0.000 2.627 67 L HA 0.289 4.628 4.340 -0.001 0.000 0.232 67 L C 1.188 178.137 176.870 0.132 0.000 1.150 67 L CA 0.007 54.935 54.840 0.146 0.000 0.917 67 L CB -0.389 41.797 42.059 0.211 0.000 1.104 67 L HN 0.517 nan 8.230 nan 0.000 0.445 68 R N 2.015 122.563 120.500 0.080 0.000 2.609 68 R HA 0.031 4.371 4.340 -0.001 0.000 0.271 68 R C 0.314 176.666 176.300 0.087 0.000 1.403 68 R CA 0.288 56.419 56.100 0.051 0.000 1.138 68 R CB -0.386 29.939 30.300 0.042 0.000 1.142 68 R HN 0.377 nan 8.270 nan 0.000 0.559 69 D N -0.259 120.224 120.400 0.138 0.000 3.018 69 D HA -0.265 4.375 4.640 -0.001 0.000 0.224 69 D C -0.840 175.578 176.300 0.197 0.000 1.185 69 D CA 1.546 55.679 54.000 0.222 0.000 0.858 69 D CB -0.904 39.971 40.800 0.126 0.000 1.112 69 D HN 0.606 nan 8.370 nan 0.000 0.415 70 E N -0.984 119.315 120.200 0.165 0.000 2.281 70 E HA 0.634 4.984 4.350 -0.001 0.000 0.262 70 E C -0.794 175.815 176.600 0.016 0.000 0.933 70 E CA -1.162 55.275 56.400 0.062 0.000 0.809 70 E CB 1.553 31.256 29.700 0.004 0.000 1.242 70 E HN 0.159 nan 8.360 nan 0.000 0.418 71 F N 2.702 122.452 119.950 -0.333 0.000 2.507 71 F HA 0.330 4.857 4.527 -0.000 0.000 0.328 71 F C -2.460 172.946 175.800 -0.656 0.000 1.136 71 F CA -2.580 55.128 58.000 -0.486 0.000 0.930 71 F CB 2.005 40.626 39.000 -0.631 0.000 1.166 71 F HN 0.123 nan 8.300 nan 0.000 0.436 72 P HA 0.104 nan 4.420 nan 0.000 0.252 72 P C -1.004 175.888 177.300 -0.681 0.000 1.727 72 P CA -0.013 62.119 63.100 -1.612 0.000 1.134 72 P CB 0.809 31.835 31.700 -1.122 0.000 1.876 73 L N 5.080 126.216 121.223 -0.146 0.000 2.313 73 L HA 0.250 4.590 4.340 -0.001 0.000 0.273 73 L C 0.230 177.245 176.870 0.241 0.000 1.028 73 L CA -0.885 53.933 54.840 -0.037 0.000 0.871 73 L CB 0.377 42.358 42.059 -0.129 0.000 1.242 73 L HN 0.171 nan 8.230 nan 0.000 0.434 74 L N 3.194 124.510 121.223 0.154 0.000 2.581 74 L HA -0.039 4.301 4.340 -0.001 0.000 0.299 74 L C 1.109 178.142 176.870 0.270 0.000 1.261 74 L CA 1.105 56.042 54.840 0.161 0.000 0.866 74 L CB 0.182 42.196 42.059 -0.075 0.000 1.113 74 L HN 0.789 nan 8.230 nan 0.000 0.514 75 T N -4.578 110.077 114.554 0.168 0.000 3.200 75 T HA 0.086 4.436 4.350 -0.001 0.000 0.284 75 T C 1.042 175.826 174.700 0.141 0.000 1.009 75 T CA 0.144 62.321 62.100 0.129 0.000 0.907 75 T CB 0.095 69.012 68.868 0.082 0.000 1.120 75 T HN 0.702 nan 8.240 nan 0.000 0.534 76 T N -0.242 114.358 114.554 0.076 0.000 3.039 76 T HA 0.278 4.627 4.350 -0.001 0.000 0.250 76 T C 0.500 175.210 174.700 0.016 0.000 1.052 76 T CA 0.021 62.105 62.100 -0.026 0.000 1.125 76 T CB 0.369 69.201 68.868 -0.060 0.000 0.908 76 T HN 0.449 nan 8.240 nan 0.000 0.473 77 K N 1.580 122.020 120.400 0.066 0.000 2.375 77 K HA 0.448 4.767 4.320 -0.001 0.000 0.249 77 K C -0.778 175.894 176.600 0.121 0.000 0.942 77 K CA -0.970 55.367 56.287 0.083 0.000 0.806 77 K CB 2.288 34.830 32.500 0.070 0.000 1.227 77 K HN 0.009 nan 8.250 nan 0.000 0.430 78 R N 2.716 123.292 120.500 0.127 0.000 2.486 78 R HA 0.038 4.378 4.340 -0.001 0.000 0.303 78 R C -0.809 175.656 176.300 0.275 0.000 0.958 78 R CA -0.027 56.203 56.100 0.216 0.000 1.077 78 R CB 0.154 30.552 30.300 0.163 0.000 0.921 78 R HN 0.327 nan 8.270 nan 0.000 0.406 79 V N 5.880 126.010 119.914 0.360 0.000 2.973 79 V HA 0.252 4.371 4.120 -0.001 0.000 0.314 79 V C -0.106 176.190 176.094 0.336 0.000 1.066 79 V CA -0.591 61.873 62.300 0.273 0.000 1.021 79 V CB 1.337 33.254 31.823 0.157 0.000 1.076 79 V HN 0.733 nan 8.190 nan 0.000 0.462 80 F N 3.251 123.285 119.950 0.140 0.000 2.359 80 F HA 0.260 4.787 4.527 -0.000 0.000 0.355 80 F C 0.924 176.715 175.800 -0.014 0.000 1.132 80 F CA -0.561 57.504 58.000 0.108 0.000 1.246 80 F CB 0.158 39.228 39.000 0.116 0.000 1.569 80 F HN 0.793 nan 8.300 nan 0.000 0.561 81 W N 5.748 126.827 121.300 -0.368 0.000 2.304 81 W HA -0.242 4.418 4.660 -0.001 0.000 0.315 81 W C 1.581 177.713 176.519 -0.645 0.000 1.233 81 W CA 1.946 58.985 57.345 -0.510 0.000 1.261 81 W CB -0.034 29.182 29.460 -0.408 0.000 1.150 81 W HN 0.531 nan 8.180 nan 0.000 0.494 82 K N 0.776 120.749 120.400 -0.712 0.000 2.097 82 K HA -0.106 4.214 4.320 -0.001 0.000 0.205 82 K C 2.193 178.229 176.600 -0.940 0.000 1.050 82 K CA 1.745 57.589 56.287 -0.739 0.000 0.938 82 K CB -0.992 31.350 32.500 -0.262 0.000 0.718 82 K HN 0.224 nan 8.250 nan 0.000 0.442 83 G N 0.827 108.726 108.800 -1.502 0.000 2.448 83 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.219 83 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.219 83 G C 1.542 176.006 174.900 -0.727 0.000 1.127 83 G CA 0.783 45.324 45.100 -0.932 0.000 0.766 83 G HN 0.190 nan 8.290 nan 0.000 0.552 84 V N 0.904 120.134 119.914 -1.141 0.000 2.307 84 V HA -0.126 3.994 4.120 -0.001 0.000 0.245 84 V C 2.638 178.096 176.094 -1.059 0.000 1.045 84 V CA 1.678 63.254 62.300 -1.207 0.000 1.024 84 V CB -0.472 30.545 31.823 -1.344 0.000 0.651 84 V HN 0.432 nan 8.190 nan 0.000 0.449 85 L N 0.150 120.541 121.223 -1.386 0.000 2.141 85 L HA -0.071 4.269 4.340 -0.001 0.000 0.209 85 L C 2.157 178.626 176.870 -0.668 0.000 1.094 85 L CA 1.971 56.070 54.840 -1.235 0.000 0.763 85 L CB -0.620 40.503 42.059 -1.560 0.000 0.908 85 L HN 0.291 nan 8.230 nan 0.000 0.437 86 E N -0.498 119.381 120.200 -0.535 0.000 2.158 86 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 86 E C 2.111 178.570 176.600 -0.236 0.000 0.982 86 E CA 0.680 56.899 56.400 -0.303 0.000 0.823 86 E CB -0.083 29.485 29.700 -0.220 0.000 0.766 86 E HN 0.561 nan 8.360 nan 0.000 0.468 87 E N 0.127 120.143 120.200 -0.307 0.000 2.153 87 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 87 E C 1.823 178.196 176.600 -0.378 0.000 0.988 87 E CA 0.603 56.831 56.400 -0.286 0.000 0.811 87 E CB 0.072 29.667 29.700 -0.176 0.000 0.746 87 E HN 0.189 nan 8.360 nan 0.000 0.466 88 L N 0.804 121.841 121.223 -0.311 0.000 2.027 88 L HA -0.128 4.212 4.340 -0.001 0.000 0.206 88 L C 2.316 179.178 176.870 -0.012 0.000 1.074 88 L CA 1.396 56.160 54.840 -0.126 0.000 0.745 88 L CB -0.878 41.073 42.059 -0.179 0.000 0.898 88 L HN 0.144 nan 8.230 nan 0.000 0.433 89 L N -2.216 118.975 121.223 -0.053 0.000 2.046 89 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 89 L C 2.402 179.302 176.870 0.049 0.000 1.077 89 L CA 1.745 56.604 54.840 0.032 0.000 0.747 89 L CB -0.942 41.136 42.059 0.032 0.000 0.896 89 L HN 0.457 nan 8.230 nan 0.000 0.432 90 W N 0.310 121.497 121.300 -0.188 0.000 2.350 90 W HA -0.239 4.420 4.660 -0.001 0.000 0.289 90 W C 2.124 178.539 176.519 -0.173 0.000 1.215 90 W CA 1.023 58.248 57.345 -0.200 0.000 1.236 90 W CB -0.212 29.081 29.460 -0.278 0.000 1.130 90 W HN 0.000 nan 8.180 nan 0.000 0.541 91 F N 0.366 120.026 119.950 -0.484 0.000 2.408 91 F HA -0.193 4.334 4.527 -0.001 0.000 0.300 91 F C 2.032 177.497 175.800 -0.558 0.000 1.090 91 F CA 0.795 58.317 58.000 -0.796 0.000 1.427 91 F CB -0.687 37.817 39.000 -0.827 0.000 1.070 91 F HN -0.054 nan 8.300 nan 0.000 0.549 92 I N -1.170 119.390 120.570 -0.017 0.000 2.726 92 I HA -0.118 4.052 4.170 -0.001 0.000 0.243 92 I C 2.181 178.320 176.117 0.037 0.000 1.082 92 I CA 0.411 61.774 61.300 0.105 0.000 1.447 92 I CB -1.024 37.072 38.000 0.160 0.000 1.250 92 I HN -0.129 nan 8.210 nan 0.000 0.453 93 K N 1.162 121.575 120.400 0.021 0.000 2.097 93 K HA -0.263 4.057 4.320 -0.001 0.000 0.223 93 K C 0.918 177.488 176.600 -0.050 0.000 1.049 93 K CA 2.273 58.560 56.287 0.000 0.000 0.956 93 K CB -0.614 31.871 32.500 -0.025 0.000 0.746 93 K HN 0.611 nan 8.250 nan 0.000 0.461 94 G N 0.480 109.161 108.800 -0.199 0.000 2.326 94 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.286 94 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.286 94 G C 0.042 174.799 174.900 -0.239 0.000 1.096 94 G CA 0.376 45.316 45.100 -0.265 0.000 1.003 94 G HN 0.519 nan 8.290 nan 0.000 0.503 95 S N -1.015 114.439 115.700 -0.411 0.000 2.612 95 S HA 0.654 5.123 4.470 -0.001 0.000 0.253 95 S C 1.573 175.973 174.600 -0.334 0.000 1.346 95 S CA 1.648 59.714 58.200 -0.224 0.000 0.976 95 S CB 0.837 64.074 63.200 0.062 0.000 0.949 95 S HN 1.694 nan 8.310 nan 0.000 0.584 96 T N -1.359 113.180 114.554 -0.024 0.000 3.328 96 T HA 0.225 4.575 4.350 -0.001 0.000 0.297 96 T C -0.298 174.500 174.700 0.164 0.000 0.882 96 T CA -0.376 61.725 62.100 0.001 0.000 0.906 96 T CB -0.692 68.191 68.868 0.025 0.000 1.210 96 T HN 0.560 nan 8.240 nan 0.000 0.631 97 N N 1.245 120.111 118.700 0.277 0.000 2.424 97 N HA 0.688 5.427 4.740 -0.001 0.000 0.271 97 N C 1.130 176.787 175.510 0.244 0.000 0.985 97 N CA 0.007 53.214 53.050 0.261 0.000 0.921 97 N CB 1.617 40.226 38.487 0.203 0.000 1.149 97 N HN 0.180 nan 8.380 nan 0.000 0.492 98 A N 4.559 127.446 122.820 0.113 0.000 1.969 98 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 98 A C 1.734 179.231 177.584 -0.145 0.000 1.169 98 A CA 1.063 53.057 52.037 -0.071 0.000 0.635 98 A CB -0.373 18.627 19.000 -0.001 0.000 0.810 98 A HN 0.815 nan 8.150 nan 0.000 0.445 99 K N -0.067 120.308 120.400 -0.041 0.000 2.103 99 K HA -0.222 4.098 4.320 -0.001 0.000 0.207 99 K C 1.664 178.214 176.600 -0.084 0.000 1.048 99 K CA 1.508 57.763 56.287 -0.053 0.000 0.930 99 K CB -0.251 32.245 32.500 -0.007 0.000 0.716 99 K HN 0.405 nan 8.250 nan 0.000 0.444 100 E N 1.473 121.657 120.200 -0.027 0.000 2.331 100 E HA -0.159 4.190 4.350 -0.001 0.000 0.199 100 E C 1.556 178.065 176.600 -0.153 0.000 1.008 100 E CA 0.586 56.998 56.400 0.019 0.000 0.843 100 E CB -0.041 29.797 29.700 0.230 0.000 0.761 100 E HN 0.272 nan 8.360 nan 0.000 0.507 101 L N -1.258 119.699 121.223 -0.443 0.000 2.470 101 L HA 0.268 4.607 4.340 -0.001 0.000 0.219 101 L C 1.948 178.610 176.870 -0.347 0.000 1.071 101 L CA 0.893 55.333 54.840 -0.666 0.000 0.850 101 L CB -0.312 40.792 42.059 -1.591 0.000 1.040 101 L HN -0.058 nan 8.230 nan 0.000 0.475 102 S N -0.428 115.128 115.700 -0.240 0.000 2.387 102 S HA -0.130 4.339 4.470 -0.001 0.000 0.226 102 S C 2.019 176.565 174.600 -0.091 0.000 1.026 102 S CA 1.238 59.354 58.200 -0.139 0.000 0.972 102 S CB -0.240 62.900 63.200 -0.100 0.000 0.814 102 S HN 0.758 nan 8.310 nan 0.000 0.477 103 S N 1.853 117.505 115.700 -0.080 0.000 2.392 103 S HA -0.131 4.339 4.470 -0.001 0.000 0.232 103 S C 1.461 176.033 174.600 -0.047 0.000 1.041 103 S CA 0.996 59.167 58.200 -0.048 0.000 1.026 103 S CB -0.436 62.740 63.200 -0.040 0.000 0.845 103 S HN 0.317 nan 8.310 nan 0.000 0.465 104 K N 1.314 121.667 120.400 -0.078 0.000 2.555 104 K HA 0.154 4.474 4.320 -0.001 0.000 0.193 104 K C 1.369 177.939 176.600 -0.050 0.000 1.032 104 K CA 0.654 56.897 56.287 -0.072 0.000 1.004 104 K CB -0.863 31.565 32.500 -0.120 0.000 0.804 104 K HN 0.675 nan 8.250 nan 0.000 0.496 105 G N 0.706 109.487 108.800 -0.033 0.000 2.147 105 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.244 105 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.244 105 G C -0.130 174.792 174.900 0.037 0.000 1.005 105 G CA 0.112 45.217 45.100 0.007 0.000 0.713 105 G HN 0.142 nan 8.290 nan 0.000 0.515 106 V N 0.054 119.956 119.914 -0.020 0.000 2.380 106 V HA 0.421 4.541 4.120 -0.001 0.000 0.272 106 V C 0.837 176.910 176.094 -0.035 0.000 1.011 106 V CA -0.452 61.854 62.300 0.009 0.000 0.826 106 V CB 1.420 33.228 31.823 -0.024 0.000 1.040 106 V HN 0.189 nan 8.190 nan 0.000 0.441 107 K N 2.647 123.048 120.400 0.001 0.000 2.379 107 K HA 0.197 4.517 4.320 -0.001 0.000 0.194 107 K C 1.776 178.346 176.600 -0.051 0.000 1.031 107 K CA 0.600 56.861 56.287 -0.042 0.000 1.037 107 K CB -0.158 32.311 32.500 -0.052 0.000 0.824 107 K HN 0.824 nan 8.250 nan 0.000 0.516 108 I N -2.405 118.151 120.570 -0.025 0.000 2.423 108 I HA -0.176 3.994 4.170 -0.001 0.000 0.254 108 I C 1.342 177.374 176.117 -0.141 0.000 1.151 108 I CA 1.562 62.797 61.300 -0.108 0.000 1.421 108 I CB -0.085 37.859 38.000 -0.095 0.000 1.079 108 I HN 0.089 nan 8.210 nan 0.000 0.431 109 W N 1.706 122.876 121.300 -0.217 0.000 2.975 109 W HA 0.120 4.779 4.660 -0.000 0.000 0.316 109 W C 2.110 178.501 176.519 -0.213 0.000 1.131 109 W CA 0.384 57.595 57.345 -0.223 0.000 1.624 109 W CB 0.213 29.492 29.460 -0.303 0.000 1.038 109 W HN 0.277 nan 8.180 nan 0.000 0.571 110 D N 0.387 120.789 120.400 0.005 0.000 2.088 110 D HA -0.220 4.420 4.640 -0.001 0.000 0.191 110 D C 2.042 178.306 176.300 -0.060 0.000 0.992 110 D CA 1.717 55.701 54.000 -0.026 0.000 0.831 110 D CB -1.252 39.518 40.800 -0.051 0.000 0.973 110 D HN 0.068 nan 8.370 nan 0.000 0.447 111 A N 0.891 123.641 122.820 -0.117 0.000 2.272 111 A HA -0.167 4.152 4.320 -0.001 0.000 0.213 111 A C 1.495 178.889 177.584 -0.317 0.000 1.183 111 A CA 1.007 52.953 52.037 -0.152 0.000 0.719 111 A CB -1.086 17.836 19.000 -0.130 0.000 0.771 111 A HN 0.542 nan 8.150 nan 0.000 0.484 112 N N -1.025 117.422 118.700 -0.423 0.000 2.254 112 N HA 0.043 4.783 4.740 -0.001 0.000 0.190 112 N C 1.263 176.672 175.510 -0.169 0.000 1.107 112 N CA 0.610 53.213 53.050 -0.744 0.000 0.869 112 N CB 0.265 38.312 38.487 -0.733 0.000 0.983 112 N HN 0.371 nan 8.380 nan 0.000 0.487 113 G N 1.295 110.081 108.800 -0.023 0.000 3.088 113 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.217 113 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.217 113 G C 0.399 175.344 174.900 0.074 0.000 1.159 113 G CA -0.311 44.831 45.100 0.070 0.000 0.760 113 G HN 0.273 nan 8.290 nan 0.000 0.550 114 S N 0.267 115.996 115.700 0.048 0.000 2.544 114 S HA 0.131 4.600 4.470 -0.001 0.000 0.290 114 S C 1.443 176.114 174.600 0.118 0.000 1.276 114 S CA -0.314 57.926 58.200 0.067 0.000 1.075 114 S CB 1.883 65.114 63.200 0.052 0.000 0.849 114 S HN 0.335 nan 8.310 nan 0.000 0.494 115 R N 3.097 123.650 120.500 0.090 0.000 2.136 115 R HA -0.234 4.106 4.340 -0.001 0.000 0.242 115 R C 1.802 178.173 176.300 0.118 0.000 1.131 115 R CA 2.735 58.892 56.100 0.095 0.000 0.937 115 R CB -0.872 29.470 30.300 0.069 0.000 0.863 115 R HN 0.937 nan 8.270 nan 0.000 0.435 116 D N -0.601 119.869 120.400 0.116 0.000 2.078 116 D HA -0.251 4.388 4.640 -0.001 0.000 0.193 116 D C 1.998 178.376 176.300 0.131 0.000 0.990 116 D CA 1.415 55.478 54.000 0.105 0.000 0.827 116 D CB -1.005 39.849 40.800 0.089 0.000 0.975 116 D HN 0.308 nan 8.370 nan 0.000 0.451 117 F N 1.428 121.392 119.950 0.024 0.000 2.053 117 F HA -0.337 4.189 4.527 -0.001 0.000 0.295 117 F C 2.619 178.437 175.800 0.030 0.000 1.102 117 F CA 2.060 60.075 58.000 0.024 0.000 1.225 117 F CB -0.600 38.412 39.000 0.019 0.000 0.961 117 F HN -0.025 nan 8.300 nan 0.000 0.495 118 L N 0.461 121.889 121.223 0.343 0.000 2.010 118 L HA -0.324 4.016 4.340 -0.001 0.000 0.219 118 L C 1.621 178.553 176.870 0.102 0.000 1.077 118 L CA 2.522 57.482 54.840 0.200 0.000 0.773 118 L CB -0.820 41.331 42.059 0.154 0.000 0.892 118 L HN 0.136 nan 8.230 nan 0.000 0.436 119 D N -1.353 119.101 120.400 0.091 0.000 2.319 119 D HA -0.007 4.632 4.640 -0.001 0.000 0.230 119 D C 2.202 178.533 176.300 0.051 0.000 1.094 119 D CA 0.837 54.887 54.000 0.084 0.000 0.856 119 D CB 0.174 41.026 40.800 0.087 0.000 0.915 119 D HN 0.559 nan 8.370 nan 0.000 0.517 120 S N -0.060 115.623 115.700 -0.028 0.000 2.348 120 S HA -0.117 4.353 4.470 -0.001 0.000 0.221 120 S C 1.003 175.595 174.600 -0.012 0.000 1.033 120 S CA 0.588 58.741 58.200 -0.078 0.000 1.010 120 S CB -0.117 62.940 63.200 -0.239 0.000 0.891 120 S HN 0.208 nan 8.310 nan 0.000 0.442 121 L N 1.584 122.808 121.223 0.002 0.000 2.371 121 L HA 0.498 4.838 4.340 -0.001 0.000 0.262 121 L C 1.307 178.263 176.870 0.143 0.000 1.054 121 L CA -0.263 54.656 54.840 0.132 0.000 0.924 121 L CB 1.103 43.199 42.059 0.061 0.000 1.295 121 L HN 0.472 nan 8.230 nan 0.000 0.441 122 G N 2.261 111.283 108.800 0.371 0.000 2.545 122 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.212 122 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.212 122 G C 0.669 175.636 174.900 0.112 0.000 1.144 122 G CA -0.295 44.902 45.100 0.161 0.000 0.813 122 G HN 0.516 nan 8.290 nan 0.000 0.531 123 F N 1.819 121.776 119.950 0.012 0.000 2.293 123 F HA -0.024 4.502 4.527 -0.001 0.000 0.433 123 F C 1.533 177.351 175.800 0.030 0.000 0.900 123 F CA -0.143 57.867 58.000 0.017 0.000 1.106 123 F CB -0.779 38.226 39.000 0.010 0.000 0.859 123 F HN -0.003 nan 8.300 nan 0.000 0.525 124 S N 1.846 117.686 115.700 0.233 0.000 2.451 124 S HA -0.397 4.073 4.470 -0.001 0.000 0.272 124 S C 2.143 176.807 174.600 0.108 0.000 1.136 124 S CA 2.731 61.025 58.200 0.157 0.000 1.209 124 S CB -1.071 62.231 63.200 0.171 0.000 1.130 124 S HN 0.966 nan 8.310 nan 0.000 0.440 125 T N 0.467 115.087 114.554 0.109 0.000 2.759 125 T HA -0.143 4.206 4.350 -0.001 0.000 0.269 125 T C 0.938 175.676 174.700 0.063 0.000 1.042 125 T CA 0.838 62.983 62.100 0.075 0.000 1.140 125 T CB -0.562 68.349 68.868 0.072 0.000 0.864 125 T HN 0.367 nan 8.240 nan 0.000 0.455 126 R N 2.755 123.294 120.500 0.065 0.000 2.763 126 R HA -0.054 4.286 4.340 -0.001 0.000 0.348 126 R C 0.216 176.555 176.300 0.065 0.000 0.826 126 R CA 0.024 56.160 56.100 0.060 0.000 1.109 126 R CB 0.152 30.480 30.300 0.047 0.000 0.889 126 R HN 0.504 nan 8.270 nan 0.000 0.402 127 E N 3.123 123.360 120.200 0.061 0.000 2.521 127 E HA -0.147 4.202 4.350 -0.001 0.000 0.265 127 E C 0.047 176.688 176.600 0.067 0.000 1.291 127 E CA 0.400 56.835 56.400 0.059 0.000 1.092 127 E CB 0.260 29.994 29.700 0.056 0.000 0.992 127 E HN 0.637 nan 8.360 nan 0.000 0.492 128 E N -0.160 120.077 120.200 0.061 0.000 2.151 128 E HA 0.407 4.756 4.350 -0.001 0.000 0.275 128 E C 0.484 177.123 176.600 0.064 0.000 0.936 128 E CA -0.295 56.145 56.400 0.066 0.000 0.777 128 E CB 1.511 31.249 29.700 0.063 0.000 1.108 128 E HN 0.628 nan 8.360 nan 0.000 0.401 129 G N 3.937 112.781 108.800 0.074 0.000 2.799 129 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.200 129 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.200 129 G C -0.032 174.934 174.900 0.110 0.000 1.206 129 G CA -0.147 45.001 45.100 0.080 0.000 0.827 129 G HN 0.615 nan 8.290 nan 0.000 0.511 130 D N 2.117 122.587 120.400 0.116 0.000 2.455 130 D HA 0.276 4.916 4.640 -0.001 0.000 0.265 130 D C 1.789 178.151 176.300 0.105 0.000 1.284 130 D CA 0.347 54.425 54.000 0.130 0.000 0.944 130 D CB 0.211 41.097 40.800 0.144 0.000 1.121 130 D HN 0.434 nan 8.370 nan 0.000 0.525 131 L N 2.664 123.939 121.223 0.086 0.000 2.585 131 L HA 0.385 4.725 4.340 -0.001 0.000 0.226 131 L C 1.517 178.348 176.870 -0.064 0.000 1.113 131 L CA 0.017 54.901 54.840 0.074 0.000 0.876 131 L CB -0.444 41.714 42.059 0.165 0.000 1.072 131 L HN 0.551 nan 8.230 nan 0.000 0.468 132 G N 0.377 109.068 108.800 -0.181 0.000 2.582 132 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.222 132 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.222 132 G C -2.720 171.673 174.900 -0.844 0.000 1.311 132 G CA -0.746 43.992 45.100 -0.603 0.000 0.915 132 G HN -0.050 nan 8.290 nan 0.000 0.528 133 P HA 0.269 nan 4.420 nan 0.000 0.238 133 P C 1.061 178.176 177.300 -0.310 0.000 1.649 133 P CA 0.588 63.100 63.100 -0.979 0.000 0.960 133 P CB -0.476 30.733 31.700 -0.818 0.000 1.911 134 V N -2.395 117.378 119.914 -0.234 0.000 4.129 134 V HA 0.143 4.263 4.120 -0.001 0.000 0.269 134 V C 1.292 177.343 176.094 -0.071 0.000 1.086 134 V CA 0.037 62.255 62.300 -0.137 0.000 0.790 134 V CB -0.750 31.041 31.823 -0.053 0.000 1.195 134 V HN 0.050 nan 8.190 nan 0.000 0.397 135 Y N 1.016 121.212 120.300 -0.173 0.000 2.220 135 Y HA 0.160 4.709 4.550 -0.001 0.000 0.291 135 Y C 2.816 178.298 175.900 -0.697 0.000 1.129 135 Y CA 1.646 59.444 58.100 -0.503 0.000 1.161 135 Y CB -1.147 36.732 38.460 -0.970 0.000 0.997 135 Y HN 0.699 nan 8.280 nan 0.000 0.522 136 G N -0.016 108.553 108.800 -0.386 0.000 2.469 136 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.220 136 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.220 136 G C 1.487 176.294 174.900 -0.154 0.000 1.136 136 G CA 1.011 45.883 45.100 -0.379 0.000 0.759 136 G HN 0.448 nan 8.290 nan 0.000 0.562 137 F N 0.543 120.371 119.950 -0.202 0.000 2.502 137 F HA 0.103 4.630 4.527 -0.001 0.000 0.298 137 F C 2.546 178.345 175.800 -0.002 0.000 1.111 137 F CA 1.221 59.157 58.000 -0.107 0.000 1.445 137 F CB 0.324 39.202 39.000 -0.205 0.000 1.081 137 F HN 0.128 nan 8.300 nan 0.000 0.558 138 Q N -1.812 117.980 119.800 -0.014 0.000 2.511 138 Q HA -0.042 4.298 4.340 -0.001 0.000 0.236 138 Q C 1.961 178.143 176.000 0.303 0.000 0.893 138 Q CA 0.411 56.301 55.803 0.145 0.000 0.947 138 Q CB -0.730 28.172 28.738 0.272 0.000 1.110 138 Q HN 0.418 nan 8.270 nan 0.000 0.591 139 W N 2.004 123.279 121.300 -0.042 0.000 2.313 139 W HA -0.170 4.489 4.660 -0.001 0.000 0.293 139 W C 2.084 178.488 176.519 -0.193 0.000 1.216 139 W CA 1.020 58.312 57.345 -0.089 0.000 1.223 139 W CB -0.321 29.074 29.460 -0.108 0.000 1.138 139 W HN 0.122 nan 8.180 nan 0.000 0.535 140 R N -1.913 118.534 120.500 -0.087 0.000 2.074 140 R HA 0.060 4.399 4.340 -0.001 0.000 0.218 140 R C 0.745 176.589 176.300 -0.759 0.000 1.137 140 R CA 1.145 56.930 56.100 -0.525 0.000 0.998 140 R CB -1.028 28.861 30.300 -0.685 0.000 0.895 140 R HN 0.181 nan 8.270 nan 0.000 0.442 141 H N -1.058 117.812 119.070 -0.333 0.000 2.716 141 H HA 0.161 4.716 4.556 -0.001 0.000 0.230 141 H C -0.860 174.213 175.328 -0.426 0.000 1.401 141 H CA -0.891 54.922 56.048 -0.393 0.000 1.168 141 H CB -0.494 28.939 29.762 -0.549 0.000 1.935 141 H HN 0.008 nan 8.280 nan 0.000 0.538 142 F N 1.456 121.280 119.950 -0.209 0.000 2.607 142 F HA 0.266 4.793 4.527 -0.001 0.000 0.374 142 F C 1.344 177.149 175.800 0.007 0.000 1.104 142 F CA 2.180 60.132 58.000 -0.081 0.000 1.296 142 F CB 0.556 39.557 39.000 0.001 0.000 1.085 142 F HN 0.589 nan 8.300 nan 0.000 0.584 143 G N 3.282 111.727 108.800 -0.591 0.000 2.313 143 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.215 143 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.215 143 G C 0.408 175.243 174.900 -0.110 0.000 1.023 143 G CA -0.125 44.703 45.100 -0.454 0.000 0.626 143 G HN 1.348 nan 8.290 nan 0.000 0.503 144 A N 0.365 123.222 122.820 0.060 0.000 2.521 144 A HA 0.464 4.783 4.320 -0.001 0.000 0.237 144 A C 0.571 178.275 177.584 0.200 0.000 1.087 144 A CA 1.020 53.172 52.037 0.192 0.000 0.777 144 A CB 0.074 19.304 19.000 0.383 0.000 1.035 144 A HN 0.615 nan 8.150 nan 0.000 0.510 145 E N 0.067 120.373 120.200 0.176 0.000 2.238 145 E HA 0.176 4.526 4.350 -0.001 0.000 0.264 145 E C -0.953 175.804 176.600 0.262 0.000 1.136 145 E CA 0.476 56.972 56.400 0.160 0.000 0.929 145 E CB -0.284 29.463 29.700 0.079 0.000 1.010 145 E HN 0.400 nan 8.360 nan 0.000 0.440 146 Y N 4.297 124.640 120.300 0.071 0.000 2.377 146 Y HA 0.123 4.673 4.550 -0.000 0.000 0.330 146 Y C 1.004 176.946 175.900 0.070 0.000 1.108 146 Y CA 0.290 58.407 58.100 0.028 0.000 1.308 146 Y CB 0.625 38.896 38.460 -0.315 0.000 1.216 146 Y HN 0.527 nan 8.280 nan 0.000 0.518 147 R N 2.225 122.324 120.500 -0.668 0.000 2.049 147 R HA 0.202 4.542 4.340 -0.001 0.000 0.202 147 R C -0.676 175.148 176.300 -0.794 0.000 1.306 147 R CA 0.682 56.433 56.100 -0.582 0.000 1.107 147 R CB 0.253 30.285 30.300 -0.446 0.000 0.996 147 R HN 0.815 nan 8.270 nan 0.000 0.469 148 D N -0.338 119.540 120.400 -0.869 0.000 2.798 148 D HA -0.046 4.594 4.640 -0.001 0.000 0.265 148 D C -0.280 176.051 176.300 0.052 0.000 1.223 148 D CA -0.571 53.264 54.000 -0.275 0.000 0.743 148 D CB 0.465 41.200 40.800 -0.110 0.000 1.276 148 D HN 0.076 nan 8.370 nan 0.000 0.421 149 M N -0.786 118.934 119.600 0.200 0.000 2.941 149 M HA 0.354 4.833 4.480 -0.001 0.000 0.199 149 M C 0.179 176.572 176.300 0.155 0.000 1.245 149 M CA 0.944 56.374 55.300 0.217 0.000 1.137 149 M CB -0.180 32.540 32.600 0.200 0.000 1.712 149 M HN 0.351 nan 8.290 nan 0.000 0.433 150 E N -0.575 119.705 120.200 0.133 0.000 2.629 150 E HA 0.268 4.617 4.350 -0.001 0.000 0.196 150 E C -0.032 176.600 176.600 0.054 0.000 0.977 150 E CA 0.175 56.624 56.400 0.082 0.000 1.663 150 E CB 0.531 30.257 29.700 0.043 0.000 2.258 150 E HN 0.444 nan 8.360 nan 0.000 1.079 151 S N 1.321 117.030 115.700 0.015 0.000 2.558 151 S HA 0.017 4.487 4.470 -0.001 0.000 0.287 151 S C -0.156 174.401 174.600 -0.072 0.000 1.321 151 S CA 0.285 58.388 58.200 -0.161 0.000 1.048 151 S CB 0.221 63.104 63.200 -0.528 0.000 0.844 151 S HN 0.268 nan 8.310 nan 0.000 0.512 152 D N 0.821 121.129 120.400 -0.152 0.000 2.255 152 D HA 0.238 4.877 4.640 -0.001 0.000 0.249 152 D C -0.430 175.758 176.300 -0.187 0.000 1.078 152 D CA 0.053 54.008 54.000 -0.075 0.000 0.896 152 D CB 0.388 41.151 40.800 -0.062 0.000 1.194 152 D HN 0.557 nan 8.370 nan 0.000 0.429 153 Y N 0.712 120.919 120.300 -0.155 0.000 2.666 153 Y HA 0.244 4.794 4.550 -0.000 0.000 0.260 153 Y C 0.789 176.525 175.900 -0.273 0.000 1.089 153 Y CA -0.498 57.450 58.100 -0.253 0.000 1.246 153 Y CB 0.331 38.557 38.460 -0.390 0.000 1.353 153 Y HN 0.238 nan 8.280 nan 0.000 0.558 154 S N 1.386 117.068 115.700 -0.031 0.000 3.545 154 S HA 0.113 4.583 4.470 -0.001 0.000 0.421 154 S C 1.275 175.919 174.600 0.072 0.000 1.160 154 S CA 1.402 59.634 58.200 0.054 0.000 1.002 154 S CB -0.512 62.716 63.200 0.048 0.000 0.703 154 S HN 0.894 nan 8.310 nan 0.000 0.505 155 G N 2.941 111.825 108.800 0.139 0.000 2.273 155 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.280 155 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.280 155 G C -0.220 174.744 174.900 0.106 0.000 1.047 155 G CA 0.388 45.559 45.100 0.118 0.000 0.869 155 G HN 0.728 nan 8.290 nan 0.000 0.502 156 Q N -0.477 119.402 119.800 0.131 0.000 2.307 156 Q HA 0.567 4.906 4.340 -0.001 0.000 0.262 156 Q C 1.173 177.270 176.000 0.161 0.000 0.961 156 Q CA 0.452 56.333 55.803 0.129 0.000 0.882 156 Q CB 1.132 29.954 28.738 0.140 0.000 1.264 156 Q HN 1.547 nan 8.270 nan 0.000 0.446 157 G N 1.078 109.957 108.800 0.131 0.000 2.586 157 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.308 157 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.308 157 G C -0.479 174.507 174.900 0.143 0.000 1.317 157 G CA -0.195 44.986 45.100 0.135 0.000 0.922 157 G HN 0.733 nan 8.290 nan 0.000 0.551 158 V N -0.099 119.919 119.914 0.173 0.000 2.530 158 V HA 0.409 4.528 4.120 -0.001 0.000 0.282 158 V C 0.437 176.564 176.094 0.055 0.000 1.048 158 V CA -0.056 62.319 62.300 0.126 0.000 0.997 158 V CB 1.683 33.583 31.823 0.128 0.000 0.987 158 V HN 0.747 nan 8.190 nan 0.000 0.477 159 D N 3.738 124.142 120.400 0.007 0.000 2.441 159 D HA 0.170 4.810 4.640 -0.001 0.000 0.221 159 D C 0.900 177.177 176.300 -0.038 0.000 1.156 159 D CA -0.033 53.931 54.000 -0.060 0.000 0.896 159 D CB 1.335 42.098 40.800 -0.063 0.000 1.028 159 D HN 0.661 nan 8.370 nan 0.000 0.509 160 Q N 1.997 121.775 119.800 -0.036 0.000 2.230 160 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 160 Q C 1.621 177.562 176.000 -0.097 0.000 0.963 160 Q CA 0.494 56.258 55.803 -0.065 0.000 0.866 160 Q CB 0.345 29.034 28.738 -0.081 0.000 0.931 160 Q HN 0.421 nan 8.270 nan 0.000 0.452 161 L N 0.919 122.084 121.223 -0.098 0.000 2.005 161 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 161 L C 2.318 179.131 176.870 -0.096 0.000 1.072 161 L CA 1.952 56.715 54.840 -0.127 0.000 0.744 161 L CB -0.825 41.203 42.059 -0.052 0.000 0.895 161 L HN 0.125 nan 8.230 nan 0.000 0.433 162 Q N 0.191 119.956 119.800 -0.057 0.000 2.014 162 Q HA -0.241 4.099 4.340 -0.001 0.000 0.207 162 Q C 2.449 178.415 176.000 -0.057 0.000 0.993 162 Q CA 2.081 57.858 55.803 -0.044 0.000 0.850 162 Q CB -0.396 28.326 28.738 -0.026 0.000 0.916 162 Q HN 0.414 nan 8.270 nan 0.000 0.417 163 R N -0.781 119.688 120.500 -0.053 0.000 2.285 163 R HA -0.019 4.321 4.340 -0.001 0.000 0.213 163 R C 1.991 178.250 176.300 -0.068 0.000 1.068 163 R CA 0.871 56.942 56.100 -0.049 0.000 1.004 163 R CB 0.080 30.360 30.300 -0.034 0.000 0.873 163 R HN 0.201 nan 8.270 nan 0.000 0.467 164 V N 0.439 120.297 119.914 -0.094 0.000 2.535 164 V HA -0.131 3.989 4.120 -0.001 0.000 0.246 164 V C 2.050 178.035 176.094 -0.183 0.000 1.045 164 V CA 1.148 63.371 62.300 -0.129 0.000 1.058 164 V CB -0.148 31.591 31.823 -0.140 0.000 0.689 164 V HN 0.206 nan 8.190 nan 0.000 0.461 165 I N 0.490 120.963 120.570 -0.163 0.000 2.286 165 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 165 I C 2.272 178.331 176.117 -0.097 0.000 1.115 165 I CA 1.487 62.703 61.300 -0.141 0.000 1.392 165 I CB -0.490 37.456 38.000 -0.090 0.000 1.065 165 I HN 0.343 nan 8.210 nan 0.000 0.418 166 D N 0.622 120.978 120.400 -0.073 0.000 2.104 166 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 166 D C 2.105 178.371 176.300 -0.057 0.000 0.994 166 D CA 2.105 56.071 54.000 -0.057 0.000 0.830 166 D CB -0.636 40.139 40.800 -0.041 0.000 0.959 166 D HN 0.352 nan 8.370 nan 0.000 0.452 167 T N 0.862 115.382 114.554 -0.058 0.000 3.051 167 T HA -0.022 4.327 4.350 -0.001 0.000 0.269 167 T C 2.176 176.843 174.700 -0.056 0.000 1.127 167 T CA 0.265 62.337 62.100 -0.047 0.000 1.107 167 T CB -0.019 68.826 68.868 -0.038 0.000 0.898 167 T HN 0.155 nan 8.240 nan 0.000 0.517 168 I N 0.525 121.048 120.570 -0.079 0.000 2.406 168 I HA -0.087 4.083 4.170 -0.001 0.000 0.249 168 I C 2.397 178.472 176.117 -0.070 0.000 1.122 168 I CA 1.124 62.374 61.300 -0.084 0.000 1.431 168 I CB -0.023 37.903 38.000 -0.122 0.000 1.087 168 I HN 0.186 nan 8.210 nan 0.000 0.424 169 K N 0.156 120.517 120.400 -0.065 0.000 2.021 169 K HA -0.087 4.233 4.320 -0.001 0.000 0.205 169 K C 2.101 178.673 176.600 -0.046 0.000 1.047 169 K CA 1.973 58.228 56.287 -0.055 0.000 0.943 169 K CB -0.600 31.868 32.500 -0.052 0.000 0.725 169 K HN 0.347 nan 8.250 nan 0.000 0.439 170 T N 0.893 115.421 114.554 -0.042 0.000 2.674 170 T HA -0.142 4.207 4.350 -0.001 0.000 0.265 170 T C 0.722 175.401 174.700 -0.036 0.000 1.039 170 T CA 1.144 63.223 62.100 -0.035 0.000 1.150 170 T CB -0.449 68.401 68.868 -0.029 0.000 0.864 170 T HN 0.332 nan 8.240 nan 0.000 0.427 171 N N 0.234 118.911 118.700 -0.039 0.000 2.932 171 N HA 0.150 4.890 4.740 -0.001 0.000 0.242 171 N C -2.913 172.568 175.510 -0.048 0.000 1.351 171 N CA -1.415 51.610 53.050 -0.041 0.000 0.785 171 N CB 1.585 40.051 38.487 -0.035 0.000 1.501 171 N HN 0.055 nan 8.380 nan 0.000 0.584 172 P HA -0.206 nan 4.420 nan 0.000 0.220 172 P C -0.005 177.224 177.300 -0.118 0.000 1.146 172 P CA 1.376 64.427 63.100 -0.082 0.000 0.816 172 P CB 0.361 32.014 31.700 -0.077 0.000 0.764 173 D N -1.419 118.925 120.400 -0.094 0.000 2.417 173 D HA 0.042 4.682 4.640 -0.001 0.000 0.207 173 D C 0.576 176.835 176.300 -0.069 0.000 1.075 173 D CA -0.005 53.932 54.000 -0.105 0.000 0.851 173 D CB -0.391 40.368 40.800 -0.069 0.000 0.976 173 D HN 0.163 nan 8.370 nan 0.000 0.505 174 D N 0.076 120.447 120.400 -0.047 0.000 2.364 174 D HA 0.035 4.674 4.640 -0.001 0.000 0.236 174 D C 1.055 177.358 176.300 0.007 0.000 1.221 174 D CA 0.439 54.429 54.000 -0.016 0.000 0.891 174 D CB 0.817 41.613 40.800 -0.008 0.000 1.190 174 D HN -0.159 nan 8.370 nan 0.000 0.449 175 R N -0.051 120.469 120.500 0.034 0.000 2.541 175 R HA 0.239 4.579 4.340 -0.001 0.000 0.332 175 R C 0.178 176.517 176.300 0.064 0.000 0.951 175 R CA -0.049 56.092 56.100 0.068 0.000 1.136 175 R CB 0.452 30.783 30.300 0.051 0.000 1.449 175 R HN 0.285 nan 8.270 nan 0.000 0.531 176 R N 0.587 121.115 120.500 0.046 0.000 2.816 176 R HA 0.332 4.672 4.340 -0.001 0.000 0.382 176 R C -0.520 175.805 176.300 0.043 0.000 1.140 176 R CA -0.102 56.018 56.100 0.034 0.000 1.050 176 R CB 0.690 30.998 30.300 0.013 0.000 1.396 176 R HN 0.024 nan 8.270 nan 0.000 0.583 177 I N 2.372 122.992 120.570 0.084 0.000 2.373 177 I HA 0.219 4.389 4.170 -0.001 0.000 0.287 177 I C -0.368 175.850 176.117 0.169 0.000 1.124 177 I CA -0.667 60.704 61.300 0.117 0.000 1.273 177 I CB -0.101 37.994 38.000 0.158 0.000 1.578 177 I HN 0.076 nan 8.210 nan 0.000 0.572 178 I N 2.211 122.822 120.570 0.068 0.000 2.677 178 I HA 0.446 4.616 4.170 -0.001 0.000 0.305 178 I C 0.061 176.172 176.117 -0.011 0.000 0.988 178 I CA -0.623 60.692 61.300 0.026 0.000 1.260 178 I CB 0.886 38.877 38.000 -0.014 0.000 1.410 178 I HN 0.339 nan 8.210 nan 0.000 0.523 179 M N 4.043 123.622 119.600 -0.034 0.000 2.106 179 M HA 0.286 4.765 4.480 -0.001 0.000 0.241 179 M C -1.613 174.668 176.300 -0.032 0.000 0.946 179 M CA -0.229 55.018 55.300 -0.088 0.000 1.024 179 M CB 1.084 33.588 32.600 -0.161 0.000 2.191 179 M HN 0.800 nan 8.290 nan 0.000 0.429 180 C N 2.210 121.486 119.300 -0.040 0.000 2.662 180 C HA 0.584 5.044 4.460 -0.001 0.000 0.420 180 C C 1.414 176.560 174.990 0.259 0.000 1.314 180 C CA 0.689 59.744 59.018 0.061 0.000 1.963 180 C CB 0.683 28.367 27.740 -0.093 0.000 2.686 180 C HN 0.918 nan 8.230 nan 0.000 0.609 181 A N 4.003 127.057 122.820 0.390 0.000 2.340 181 A HA 0.221 4.540 4.320 -0.001 0.000 0.213 181 A C 0.367 178.171 177.584 0.367 0.000 1.299 181 A CA -0.210 52.089 52.037 0.437 0.000 0.994 181 A CB -0.033 19.312 19.000 0.575 0.000 1.132 181 A HN 0.896 nan 8.150 nan 0.000 0.519 182 W N 2.475 123.875 121.300 0.167 0.000 2.357 182 W HA 0.496 5.156 4.660 -0.001 0.000 0.317 182 W C -1.291 175.347 176.519 0.199 0.000 1.101 182 W CA -0.499 56.921 57.345 0.125 0.000 1.380 182 W CB 0.533 30.048 29.460 0.092 0.000 1.266 182 W HN 0.207 nan 8.180 nan 0.000 0.419 183 N N 7.951 126.647 118.700 -0.007 0.000 2.524 183 N HA 0.285 5.025 4.740 -0.001 0.000 0.261 183 N C -2.016 173.331 175.510 -0.271 0.000 0.998 183 N CA -2.137 50.955 53.050 0.070 0.000 0.915 183 N CB 2.089 40.592 38.487 0.026 0.000 1.187 183 N HN 0.069 nan 8.380 nan 0.000 0.507 184 P HA -0.051 nan 4.420 nan 0.000 0.214 184 P C 1.335 178.504 177.300 -0.219 0.000 1.162 184 P CA 1.070 63.986 63.100 -0.307 0.000 0.879 184 P CB 0.406 32.036 31.700 -0.117 0.000 0.786 185 R N -0.131 120.286 120.500 -0.139 0.000 2.159 185 R HA -0.192 4.148 4.340 -0.001 0.000 0.252 185 R C 1.020 177.226 176.300 -0.156 0.000 1.144 185 R CA 2.017 58.045 56.100 -0.121 0.000 0.961 185 R CB -0.905 29.334 30.300 -0.102 0.000 0.877 185 R HN 0.300 nan 8.270 nan 0.000 0.444 186 D N 0.104 120.385 120.400 -0.197 0.000 2.328 186 D HA 0.000 4.640 4.640 -0.001 0.000 0.226 186 D C 1.607 177.768 176.300 -0.233 0.000 1.066 186 D CA 0.233 54.111 54.000 -0.202 0.000 0.861 186 D CB 0.089 40.764 40.800 -0.209 0.000 0.912 186 D HN 0.239 nan 8.370 nan 0.000 0.521 187 L N 0.741 121.801 121.223 -0.272 0.000 2.027 187 L HA -0.083 4.256 4.340 -0.001 0.000 0.206 187 L C -0.548 176.204 176.870 -0.197 0.000 1.074 187 L CA 1.233 55.890 54.840 -0.305 0.000 0.745 187 L CB -1.419 40.400 42.059 -0.401 0.000 0.898 187 L HN -0.029 nan 8.230 nan 0.000 0.433 188 P HA -0.115 nan 4.420 nan 0.000 0.236 188 P C 1.311 178.532 177.300 -0.133 0.000 1.172 188 P CA 1.173 64.203 63.100 -0.118 0.000 0.759 188 P CB 0.124 31.771 31.700 -0.088 0.000 0.843 189 L N -2.444 118.685 121.223 -0.156 0.000 2.575 189 L HA 0.242 4.582 4.340 -0.001 0.000 0.228 189 L C 0.933 177.701 176.870 -0.171 0.000 1.075 189 L CA 0.288 55.028 54.840 -0.168 0.000 0.867 189 L CB -0.001 41.938 42.059 -0.200 0.000 1.097 189 L HN -0.070 nan 8.230 nan 0.000 0.485 190 M N -1.804 117.703 119.600 -0.155 0.000 2.149 190 M HA 0.483 4.963 4.480 -0.001 0.000 0.342 190 M C 1.279 177.570 176.300 -0.015 0.000 1.068 190 M CA -0.288 54.935 55.300 -0.128 0.000 0.991 190 M CB 1.319 33.824 32.600 -0.159 0.000 1.596 190 M HN -0.052 nan 8.290 nan 0.000 0.439 191 A N 4.086 126.941 122.820 0.059 0.000 1.900 191 A HA -0.128 4.191 4.320 -0.001 0.000 0.225 191 A C 0.876 178.585 177.584 0.208 0.000 1.414 191 A CA 2.161 54.305 52.037 0.179 0.000 0.702 191 A CB -0.524 18.634 19.000 0.263 0.000 0.845 191 A HN 0.923 nan 8.150 nan 0.000 0.478 192 L N -4.365 116.975 121.223 0.195 0.000 2.543 192 L HA 0.569 4.909 4.340 -0.001 0.000 0.265 192 L C -3.247 173.705 176.870 0.136 0.000 0.945 192 L CA -2.719 52.218 54.840 0.162 0.000 0.869 192 L CB 0.331 42.514 42.059 0.206 0.000 1.294 192 L HN 0.090 nan 8.230 nan 0.000 0.405 193 P HA 0.081 nan 4.420 nan 0.000 0.261 193 P C -2.380 175.021 177.300 0.168 0.000 1.165 193 P CA -0.179 62.972 63.100 0.085 0.000 0.759 193 P CB -0.522 31.241 31.700 0.105 0.000 0.772 194 P HA -0.118 nan 4.420 nan 0.000 0.263 194 P C 0.860 178.315 177.300 0.258 0.000 1.162 194 P CA 0.161 63.244 63.100 -0.028 0.000 0.758 194 P CB 0.286 31.858 31.700 -0.213 0.000 0.773 195 C N 1.707 121.154 119.300 0.244 0.000 2.500 195 C HA -0.070 4.390 4.460 -0.001 0.000 0.279 195 C C 1.279 176.308 174.990 0.066 0.000 1.288 195 C CA 0.618 59.673 59.018 0.062 0.000 1.710 195 C CB -1.725 25.914 27.740 -0.167 0.000 2.052 195 C HN 0.644 nan 8.230 nan 0.000 0.488 196 H N 0.269 119.764 119.070 0.708 0.000 3.224 196 H HA 0.378 4.934 4.556 -0.001 0.000 0.265 196 H C 1.105 176.759 175.328 0.543 0.000 1.461 196 H CA 0.220 56.623 56.048 0.591 0.000 1.509 196 H CB 0.129 30.250 29.762 0.599 0.000 1.686 196 H HN 0.401 nan 8.280 nan 0.000 0.514 197 A N 3.558 126.607 122.820 0.382 0.000 1.877 197 A HA 0.006 4.326 4.320 -0.001 0.000 0.216 197 A C 0.734 178.486 177.584 0.278 0.000 1.186 197 A CA 1.566 53.765 52.037 0.270 0.000 0.620 197 A CB -0.162 18.808 19.000 -0.049 0.000 0.822 197 A HN 0.624 nan 8.150 nan 0.000 0.443 198 L N -5.228 116.135 121.223 0.233 0.000 2.838 198 L HA 0.695 5.034 4.340 -0.001 0.000 0.266 198 L C -0.779 176.120 176.870 0.048 0.000 1.040 198 L CA -1.088 53.841 54.840 0.148 0.000 0.906 198 L CB 1.339 43.435 42.059 0.062 0.000 1.501 198 L HN 0.497 nan 8.230 nan 0.000 0.407 199 C N -0.549 118.725 119.300 -0.043 0.000 3.291 199 C HA 0.952 5.412 4.460 -0.001 0.000 0.316 199 C C -0.875 173.994 174.990 -0.202 0.000 1.391 199 C CA -0.421 58.489 59.018 -0.179 0.000 1.394 199 C CB 1.368 28.930 27.740 -0.295 0.000 1.744 199 C HN 1.256 nan 8.230 nan 0.000 0.461 200 Q N 0.203 119.802 119.800 -0.336 0.000 2.284 200 Q HA 0.695 5.034 4.340 -0.001 0.000 0.269 200 Q C -2.031 173.762 176.000 -0.345 0.000 1.026 200 Q CA -0.331 55.367 55.803 -0.176 0.000 0.831 200 Q CB 1.579 30.271 28.738 -0.077 0.000 1.322 200 Q HN 0.720 nan 8.270 nan 0.000 0.419 201 F N 1.729 121.712 119.950 0.056 0.000 2.461 201 F HA 0.697 5.224 4.527 -0.000 0.000 0.337 201 F C -0.560 175.346 175.800 0.176 0.000 1.079 201 F CA -0.726 57.336 58.000 0.104 0.000 1.032 201 F CB 1.241 40.280 39.000 0.065 0.000 1.327 201 F HN 0.587 nan 8.300 nan 0.000 0.491 202 Y N -0.363 120.076 120.300 0.232 0.000 2.558 202 Y HA 0.662 5.212 4.550 -0.000 0.000 0.333 202 Y C -2.083 173.878 175.900 0.102 0.000 1.125 202 Y CA -1.079 57.088 58.100 0.112 0.000 1.039 202 Y CB 1.592 40.083 38.460 0.051 0.000 1.331 202 Y HN 0.346 nan 8.280 nan 0.000 0.456 203 V N 5.652 125.198 119.914 -0.614 0.000 2.733 203 V HA 0.792 4.912 4.120 -0.001 0.000 0.306 203 V C -1.425 174.414 176.094 -0.425 0.000 1.084 203 V CA -0.777 61.325 62.300 -0.329 0.000 0.905 203 V CB 1.777 33.512 31.823 -0.148 0.000 1.010 203 V HN 0.661 nan 8.190 nan 0.000 0.424 204 V N 4.419 124.230 119.914 -0.172 0.000 2.823 204 V HA 0.469 4.588 4.120 -0.001 0.000 0.296 204 V C -0.548 175.546 176.094 -0.000 0.000 1.250 204 V CA -0.895 61.357 62.300 -0.081 0.000 0.939 204 V CB 2.300 34.083 31.823 -0.066 0.000 1.062 204 V HN 0.971 nan 8.190 nan 0.000 0.433 205 N N 3.401 122.092 118.700 -0.015 0.000 2.727 205 N HA -0.183 4.557 4.740 -0.001 0.000 0.251 205 N C 0.710 176.216 175.510 -0.007 0.000 1.040 205 N CA 1.684 54.731 53.050 -0.006 0.000 0.712 205 N CB -1.125 37.367 38.487 0.008 0.000 0.912 205 N HN 1.816 nan 8.380 nan 0.000 0.545 206 S N -3.191 112.498 115.700 -0.018 0.000 3.476 206 S HA -0.304 4.166 4.470 -0.001 0.000 0.309 206 S C -0.169 174.426 174.600 -0.008 0.000 1.222 206 S CA 1.789 59.978 58.200 -0.018 0.000 0.922 206 S CB -1.731 61.460 63.200 -0.015 0.000 1.023 206 S HN 0.641 nan 8.310 nan 0.000 0.591 207 E N 0.014 120.217 120.200 0.005 0.000 2.207 207 E HA 0.737 5.086 4.350 -0.001 0.000 0.270 207 E C -0.614 176.015 176.600 0.048 0.000 0.927 207 E CA -1.035 55.379 56.400 0.023 0.000 0.799 207 E CB 1.482 31.207 29.700 0.041 0.000 1.172 207 E HN 0.290 nan 8.360 nan 0.000 0.404 208 L N 1.477 122.738 121.223 0.062 0.000 2.296 208 L HA 0.483 4.823 4.340 -0.001 0.000 0.286 208 L C -1.113 175.870 176.870 0.188 0.000 1.023 208 L CA 0.026 54.939 54.840 0.122 0.000 0.812 208 L CB 1.500 43.618 42.059 0.100 0.000 1.223 208 L HN 0.427 nan 8.230 nan 0.000 0.421 209 S N 3.515 119.380 115.700 0.274 0.000 2.566 209 S HA 0.714 5.184 4.470 -0.001 0.000 0.298 209 S C -1.246 173.506 174.600 0.254 0.000 1.083 209 S CA -0.627 57.725 58.200 0.253 0.000 0.978 209 S CB 1.678 65.002 63.200 0.207 0.000 1.073 209 S HN 0.853 nan 8.310 nan 0.000 0.491 210 C N 1.805 121.186 119.300 0.136 0.000 2.802 210 C HA 0.817 5.277 4.460 -0.001 0.000 0.307 210 C C -1.283 173.648 174.990 -0.097 0.000 1.222 210 C CA -0.232 58.723 59.018 -0.106 0.000 1.580 210 C CB 1.371 29.140 27.740 0.049 0.000 2.119 210 C HN 1.009 nan 8.230 nan 0.000 0.479 211 Q N 3.418 123.067 119.800 -0.252 0.000 2.305 211 Q HA 0.734 5.074 4.340 -0.001 0.000 0.271 211 Q C -2.021 173.863 176.000 -0.194 0.000 1.046 211 Q CA -0.590 55.072 55.803 -0.235 0.000 0.798 211 Q CB 1.884 30.496 28.738 -0.211 0.000 1.286 211 Q HN 0.776 nan 8.270 nan 0.000 0.435 212 L N 3.890 125.009 121.223 -0.174 0.000 2.365 212 L HA 0.541 4.880 4.340 -0.001 0.000 0.273 212 L C -2.127 174.748 176.870 0.009 0.000 1.000 212 L CA -0.556 54.239 54.840 -0.076 0.000 0.819 212 L CB 1.837 43.898 42.059 0.004 0.000 1.284 212 L HN 0.764 nan 8.230 nan 0.000 0.418 213 Y N 3.992 124.279 120.300 -0.022 0.000 2.587 213 Y HA 0.465 5.015 4.550 -0.001 0.000 0.328 213 Y C -0.371 175.576 175.900 0.078 0.000 0.980 213 Y CA -0.231 57.864 58.100 -0.008 0.000 1.272 213 Y CB 0.805 39.238 38.460 -0.045 0.000 1.094 213 Y HN 0.715 nan 8.280 nan 0.000 0.503 214 Q N 5.346 125.133 119.800 -0.022 0.000 2.296 214 Q HA 0.230 4.570 4.340 -0.001 0.000 0.257 214 Q C 1.052 177.111 176.000 0.099 0.000 0.942 214 Q CA -0.540 55.381 55.803 0.197 0.000 0.939 214 Q CB 0.884 29.794 28.738 0.286 0.000 1.198 214 Q HN 0.929 nan 8.270 nan 0.000 0.429 215 R N 1.130 121.781 120.500 0.252 0.000 2.236 215 R HA 0.080 4.419 4.340 -0.001 0.000 0.208 215 R C 0.158 176.574 176.300 0.194 0.000 1.036 215 R CA 0.561 56.810 56.100 0.248 0.000 1.001 215 R CB 0.397 30.769 30.300 0.120 0.000 0.896 215 R HN 0.268 nan 8.270 nan 0.000 0.464 216 S N -0.361 115.457 115.700 0.197 0.000 2.652 216 S HA 0.536 5.006 4.470 -0.001 0.000 0.273 216 S C -1.045 173.725 174.600 0.283 0.000 1.172 216 S CA -0.477 57.876 58.200 0.256 0.000 1.009 216 S CB 1.505 64.853 63.200 0.247 0.000 1.094 216 S HN 0.431 nan 8.310 nan 0.000 0.471 217 G N 2.037 111.000 108.800 0.272 0.000 2.566 217 G HA2 0.506 4.465 3.960 -0.001 0.000 0.311 217 G HA3 0.506 4.465 3.960 -0.001 0.000 0.311 217 G C -1.396 173.384 174.900 -0.200 0.000 1.322 217 G CA -0.572 44.625 45.100 0.162 0.000 0.969 217 G HN 0.609 nan 8.290 nan 0.000 0.490 218 D N 3.388 123.714 120.400 -0.124 0.000 2.468 218 D HA 0.083 4.722 4.640 -0.001 0.000 0.218 218 D C 1.818 178.131 176.300 0.023 0.000 1.155 218 D CA -0.644 53.255 54.000 -0.168 0.000 0.924 218 D CB 0.542 41.443 40.800 0.169 0.000 1.029 218 D HN 0.125 nan 8.370 nan 0.000 0.515 219 M N 2.202 121.798 119.600 -0.007 0.000 2.192 219 M HA -0.118 4.362 4.480 -0.001 0.000 0.256 219 M C 1.932 178.345 176.300 0.188 0.000 1.076 219 M CA 1.351 56.734 55.300 0.138 0.000 1.075 219 M CB -1.450 31.183 32.600 0.056 0.000 1.368 219 M HN 0.473 nan 8.290 nan 0.000 0.406 220 G N 0.815 109.695 108.800 0.134 0.000 2.433 220 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.216 220 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.216 220 G C 1.238 176.131 174.900 -0.012 0.000 1.186 220 G CA 1.034 46.117 45.100 -0.028 0.000 0.779 220 G HN 0.563 nan 8.290 nan 0.000 0.543 221 L N -1.671 119.568 121.223 0.027 0.000 3.429 221 L HA 0.605 4.945 4.340 -0.001 0.000 0.311 221 L C 1.554 178.472 176.870 0.079 0.000 1.274 221 L CA 0.450 55.312 54.840 0.036 0.000 1.037 221 L CB 0.788 42.826 42.059 -0.035 0.000 1.433 221 L HN 0.125 nan 8.230 nan 0.000 0.614 222 G N -0.361 108.514 108.800 0.125 0.000 2.831 222 G HA2 0.084 4.044 3.960 -0.001 0.000 0.200 222 G HA3 0.084 4.044 3.960 -0.001 0.000 0.200 222 G C 1.002 176.042 174.900 0.233 0.000 1.130 222 G CA 0.653 45.839 45.100 0.142 0.000 0.678 222 G HN -0.056 nan 8.290 nan 0.000 0.795 223 V N 2.283 122.346 119.914 0.247 0.000 2.324 223 V HA -0.111 4.009 4.120 -0.001 0.000 0.250 223 V C 0.186 176.378 176.094 0.164 0.000 1.060 223 V CA 2.649 65.130 62.300 0.301 0.000 1.042 223 V CB -0.706 31.362 31.823 0.409 0.000 0.650 223 V HN 0.237 nan 8.190 nan 0.000 0.450 224 P HA -0.198 nan 4.420 nan 0.000 0.213 224 P C 1.744 179.073 177.300 0.049 0.000 1.170 224 P CA 1.582 64.655 63.100 -0.044 0.000 0.898 224 P CB -0.158 31.525 31.700 -0.028 0.000 0.787 225 F N 0.712 120.651 119.950 -0.019 0.000 2.065 225 F HA -0.319 4.207 4.527 -0.000 0.000 0.298 225 F C 1.829 177.594 175.800 -0.058 0.000 1.112 225 F CA 1.845 59.830 58.000 -0.025 0.000 1.212 225 F CB -0.823 38.193 39.000 0.026 0.000 0.975 225 F HN -0.122 nan 8.300 nan 0.000 0.476 226 N N 0.768 119.696 118.700 0.380 0.000 2.061 226 N HA -0.257 4.483 4.740 -0.001 0.000 0.193 226 N C 1.813 177.272 175.510 -0.084 0.000 1.030 226 N CA 2.067 55.240 53.050 0.205 0.000 0.856 226 N CB -0.393 38.258 38.487 0.273 0.000 1.023 226 N HN 0.323 nan 8.380 nan 0.000 0.424 227 I N 0.514 120.940 120.570 -0.240 0.000 2.530 227 I HA -0.258 3.912 4.170 -0.001 0.000 0.257 227 I C 2.168 177.936 176.117 -0.582 0.000 1.179 227 I CA 0.675 61.689 61.300 -0.476 0.000 1.440 227 I CB -0.365 37.338 38.000 -0.495 0.000 1.087 227 I HN 0.256 nan 8.210 nan 0.000 0.440 228 A N 0.600 123.183 122.820 -0.395 0.000 1.887 228 A HA -0.128 4.192 4.320 -0.001 0.000 0.212 228 A C 2.498 179.893 177.584 -0.316 0.000 1.198 228 A CA 1.276 53.088 52.037 -0.375 0.000 0.628 228 A CB -0.652 18.234 19.000 -0.190 0.000 0.847 228 A HN 0.451 nan 8.150 nan 0.000 0.449 229 S N -0.901 114.581 115.700 -0.364 0.000 2.370 229 S HA -0.229 4.241 4.470 -0.001 0.000 0.226 229 S C 1.870 176.219 174.600 -0.417 0.000 1.033 229 S CA 1.670 59.634 58.200 -0.392 0.000 1.011 229 S CB -0.874 62.114 63.200 -0.352 0.000 0.852 229 S HN 0.533 nan 8.310 nan 0.000 0.457 230 Y N 1.900 121.986 120.300 -0.357 0.000 2.373 230 Y HA 0.245 4.794 4.550 -0.001 0.000 0.293 230 Y C 2.868 178.516 175.900 -0.420 0.000 1.129 230 Y CA 0.589 58.481 58.100 -0.346 0.000 1.226 230 Y CB -0.579 37.681 38.460 -0.333 0.000 1.000 230 Y HN 0.447 nan 8.280 nan 0.000 0.549 231 A N -0.239 122.264 122.820 -0.528 0.000 1.898 231 A HA -0.112 4.208 4.320 -0.001 0.000 0.214 231 A C 2.096 179.751 177.584 0.119 0.000 1.183 231 A CA 1.096 52.947 52.037 -0.309 0.000 0.622 231 A CB -1.000 17.665 19.000 -0.558 0.000 0.824 231 A HN 0.442 nan 8.150 nan 0.000 0.444 232 L N -0.500 120.865 121.223 0.238 0.000 2.137 232 L HA -0.196 4.144 4.340 -0.001 0.000 0.213 232 L C 2.145 179.033 176.870 0.030 0.000 1.085 232 L CA 2.106 57.054 54.840 0.181 0.000 0.760 232 L CB -0.482 41.508 42.059 -0.114 0.000 0.893 232 L HN 0.329 nan 8.230 nan 0.000 0.434 233 L N -0.855 120.353 121.223 -0.025 0.000 2.083 233 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 233 L C 2.292 179.258 176.870 0.162 0.000 1.083 233 L CA 2.497 57.352 54.840 0.026 0.000 0.752 233 L CB -1.013 41.040 42.059 -0.009 0.000 0.899 233 L HN 0.384 nan 8.230 nan 0.000 0.433 234 T N -1.867 112.833 114.554 0.243 0.000 2.896 234 T HA -0.140 4.210 4.350 -0.001 0.000 0.263 234 T C 1.705 176.557 174.700 0.255 0.000 1.050 234 T CA 1.361 63.644 62.100 0.305 0.000 1.140 234 T CB -0.440 68.623 68.868 0.325 0.000 0.877 234 T HN 0.332 nan 8.240 nan 0.000 0.457 235 Y N 1.232 121.623 120.300 0.152 0.000 2.165 235 Y HA -0.147 4.403 4.550 -0.001 0.000 0.286 235 Y C 2.547 178.542 175.900 0.158 0.000 1.155 235 Y CA 1.142 59.337 58.100 0.158 0.000 1.164 235 Y CB -0.423 38.133 38.460 0.160 0.000 0.978 235 Y HN 0.148 nan 8.280 nan 0.000 0.513 236 M N -1.093 118.626 119.600 0.199 0.000 2.099 236 M HA -0.231 4.248 4.480 -0.001 0.000 0.262 236 M C 1.737 178.161 176.300 0.208 0.000 1.067 236 M CA 1.318 56.672 55.300 0.090 0.000 1.124 236 M CB -0.270 32.214 32.600 -0.193 0.000 1.353 236 M HN 0.185 nan 8.290 nan 0.000 0.410 237 I N 0.395 121.031 120.570 0.110 0.000 2.353 237 I HA -0.123 4.047 4.170 -0.001 0.000 0.248 237 I C 2.642 178.800 176.117 0.069 0.000 1.119 237 I CA 1.204 62.527 61.300 0.038 0.000 1.417 237 I CB -1.809 36.092 38.000 -0.165 0.000 1.078 237 I HN 0.194 nan 8.210 nan 0.000 0.421 238 A N -0.201 122.675 122.820 0.094 0.000 2.070 238 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 238 A C 2.260 179.914 177.584 0.117 0.000 1.159 238 A CA 1.900 53.978 52.037 0.068 0.000 0.656 238 A CB -0.944 18.074 19.000 0.030 0.000 0.800 238 A HN 0.546 nan 8.150 nan 0.000 0.453 239 H N -0.578 118.566 119.070 0.124 0.000 2.317 239 H HA 0.012 4.567 4.556 -0.001 0.000 0.304 239 H C 1.624 177.016 175.328 0.106 0.000 1.067 239 H CA 1.442 57.576 56.048 0.143 0.000 1.352 239 H CB -0.152 29.786 29.762 0.292 0.000 1.398 239 H HN 0.257 nan 8.280 nan 0.000 0.510 240 I N 1.067 121.717 120.570 0.134 0.000 2.530 240 I HA -0.182 3.988 4.170 -0.001 0.000 0.257 240 I C 1.815 177.898 176.117 -0.056 0.000 1.179 240 I CA 1.972 63.278 61.300 0.009 0.000 1.440 240 I CB -1.273 36.802 38.000 0.125 0.000 1.087 240 I HN 0.619 nan 8.210 nan 0.000 0.440 241 T N -3.161 111.367 114.554 -0.043 0.000 3.132 241 T HA 0.422 4.771 4.350 -0.001 0.000 0.274 241 T C 1.238 175.898 174.700 -0.066 0.000 1.011 241 T CA 0.194 62.258 62.100 -0.059 0.000 0.899 241 T CB -0.006 68.825 68.868 -0.062 0.000 1.089 241 T HN 0.437 nan 8.240 nan 0.000 0.543 242 G N 1.686 110.435 108.800 -0.085 0.000 2.273 242 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.280 242 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.280 242 G C -0.114 174.756 174.900 -0.051 0.000 1.047 242 G CA 0.356 45.403 45.100 -0.089 0.000 0.869 242 G HN 0.664 nan 8.290 nan 0.000 0.502 243 L N -0.411 120.792 121.223 -0.032 0.000 2.416 243 L HA 0.514 4.854 4.340 -0.001 0.000 0.262 243 L C 1.191 178.050 176.870 -0.019 0.000 1.093 243 L CA -0.900 53.926 54.840 -0.023 0.000 0.801 243 L CB 1.016 43.064 42.059 -0.017 0.000 1.191 243 L HN 0.377 nan 8.230 nan 0.000 0.459 244 K N 1.512 121.898 120.400 -0.023 0.000 2.227 244 K HA 0.454 4.774 4.320 -0.001 0.000 0.280 244 K C -2.748 173.814 176.600 -0.063 0.000 1.041 244 K CA -1.830 54.432 56.287 -0.042 0.000 0.905 244 K CB 1.115 33.598 32.500 -0.028 0.000 1.068 244 K HN 0.129 nan 8.250 nan 0.000 0.470 245 P HA 0.016 nan 4.420 nan 0.000 0.268 245 P C -0.197 177.072 177.300 -0.050 0.000 1.204 245 P CA 0.036 63.043 63.100 -0.155 0.000 0.768 245 P CB 1.352 32.754 31.700 -0.496 0.000 0.842 246 G N 2.383 111.203 108.800 0.033 0.000 3.374 246 G HA2 0.207 4.166 3.960 -0.001 0.000 0.200 246 G HA3 0.207 4.166 3.960 -0.001 0.000 0.200 246 G C -0.649 174.304 174.900 0.089 0.000 1.801 246 G CA -0.144 44.998 45.100 0.070 0.000 0.842 246 G HN 0.394 nan 8.290 nan 0.000 0.688 247 D N -0.599 119.866 120.400 0.107 0.000 2.350 247 D HA 0.453 5.092 4.640 -0.001 0.000 0.238 247 D C -1.572 174.842 176.300 0.191 0.000 0.989 247 D CA -0.289 53.783 54.000 0.121 0.000 0.921 247 D CB 2.806 43.641 40.800 0.058 0.000 1.297 247 D HN 0.137 nan 8.370 nan 0.000 0.490 248 F N 1.172 121.171 119.950 0.081 0.000 2.458 248 F HA 0.531 5.058 4.527 -0.001 0.000 0.336 248 F C -1.362 174.511 175.800 0.123 0.000 1.114 248 F CA -0.739 57.309 58.000 0.080 0.000 0.987 248 F CB 0.789 39.827 39.000 0.064 0.000 1.130 248 F HN 0.113 nan 8.300 nan 0.000 0.458 249 I N 6.025 126.142 120.570 -0.755 0.000 2.389 249 I HA 0.228 4.398 4.170 -0.001 0.000 0.288 249 I C -0.554 175.049 176.117 -0.857 0.000 0.999 249 I CA -0.306 60.612 61.300 -0.637 0.000 1.129 249 I CB 1.263 39.046 38.000 -0.361 0.000 1.288 249 I HN 0.623 nan 8.210 nan 0.000 0.444 250 H N 5.265 123.916 119.070 -0.698 0.000 2.552 250 H HA 0.461 5.016 4.556 -0.000 0.000 0.311 250 H C -0.904 174.273 175.328 -0.252 0.000 1.071 250 H CA -0.301 55.498 56.048 -0.415 0.000 1.307 250 H CB 0.911 30.682 29.762 0.015 0.000 1.416 250 H HN 0.482 nan 8.280 nan 0.000 0.464 251 T N 6.203 120.541 114.554 -0.359 0.000 2.841 251 T HA 0.391 4.741 4.350 -0.001 0.000 0.283 251 T C -0.418 173.863 174.700 -0.698 0.000 1.000 251 T CA -0.630 61.173 62.100 -0.495 0.000 0.977 251 T CB 1.091 69.695 68.868 -0.441 0.000 0.979 251 T HN 0.440 nan 8.240 nan 0.000 0.446 252 L N 1.686 122.518 121.223 -0.651 0.000 2.354 252 L HA 0.661 5.001 4.340 -0.001 0.000 0.269 252 L C 1.214 177.764 176.870 -0.534 0.000 1.005 252 L CA -0.735 53.774 54.840 -0.552 0.000 0.819 252 L CB 1.947 43.795 42.059 -0.351 0.000 1.311 252 L HN 0.828 nan 8.230 nan 0.000 0.423 253 G N -0.131 108.455 108.800 -0.357 0.000 2.542 253 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.211 253 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.211 253 G C -0.035 174.944 174.900 0.131 0.000 1.702 253 G CA -0.003 45.011 45.100 -0.143 0.000 0.935 253 G HN 0.589 nan 8.290 nan 0.000 0.509 254 D N 1.916 122.505 120.400 0.314 0.000 2.383 254 D HA 0.429 5.069 4.640 -0.001 0.000 0.245 254 D C 0.034 176.527 176.300 0.321 0.000 1.263 254 D CA -0.165 54.029 54.000 0.323 0.000 0.936 254 D CB 0.434 41.360 40.800 0.211 0.000 1.053 254 D HN 0.277 nan 8.370 nan 0.000 0.507 255 A N 5.380 128.330 122.820 0.216 0.000 2.289 255 A HA 0.551 4.870 4.320 -0.001 0.000 0.298 255 A C -0.230 177.486 177.584 0.221 0.000 1.208 255 A CA -0.440 51.691 52.037 0.156 0.000 0.845 255 A CB 0.546 19.580 19.000 0.057 0.000 1.125 255 A HN 0.779 nan 8.150 nan 0.000 0.517 256 H N 0.287 119.374 119.070 0.027 0.000 3.014 256 H HA 0.662 5.218 4.556 -0.001 0.000 0.337 256 H C -1.716 173.586 175.328 -0.044 0.000 1.320 256 H CA -0.796 55.232 56.048 -0.033 0.000 1.128 256 H CB 1.118 30.826 29.762 -0.089 0.000 1.862 256 H HN 0.881 nan 8.280 nan 0.000 0.536 257 I N -0.455 120.105 120.570 -0.017 0.000 2.647 257 I HA 0.491 4.661 4.170 -0.001 0.000 0.295 257 I C -1.645 174.393 176.117 -0.131 0.000 1.078 257 I CA -0.900 60.399 61.300 -0.002 0.000 1.048 257 I CB 2.086 40.134 38.000 0.080 0.000 1.239 257 I HN 0.446 nan 8.210 nan 0.000 0.421 258 Y N 4.875 125.194 120.300 0.032 0.000 2.304 258 Y HA 0.391 4.941 4.550 -0.001 0.000 0.327 258 Y C 0.996 176.775 175.900 -0.202 0.000 1.209 258 Y CA -0.044 57.964 58.100 -0.152 0.000 1.299 258 Y CB 1.426 39.627 38.460 -0.432 0.000 1.249 258 Y HN 0.575 nan 8.280 nan 0.000 0.519 259 L N 1.410 122.619 121.223 -0.023 0.000 2.478 259 L HA -0.087 4.253 4.340 -0.001 0.000 0.223 259 L C 1.005 177.858 176.870 -0.029 0.000 1.140 259 L CA 1.000 55.823 54.840 -0.029 0.000 0.842 259 L CB -0.455 41.593 42.059 -0.019 0.000 0.953 259 L HN 0.705 nan 8.230 nan 0.000 0.452 260 N N -2.335 116.322 118.700 -0.072 0.000 2.336 260 N HA -0.073 4.667 4.740 -0.001 0.000 0.189 260 N C 1.368 176.870 175.510 -0.014 0.000 1.113 260 N CA -0.027 52.999 53.050 -0.039 0.000 0.858 260 N CB -0.035 38.421 38.487 -0.051 0.000 0.970 260 N HN 0.324 nan 8.380 nan 0.000 0.471 261 H N 0.356 119.493 119.070 0.111 0.000 2.548 261 H HA 0.195 4.751 4.556 -0.000 0.000 0.265 261 H C 1.686 177.049 175.328 0.058 0.000 0.969 261 H CA 0.090 56.190 56.048 0.086 0.000 1.155 261 H CB 0.203 30.030 29.762 0.108 0.000 1.394 261 H HN 0.318 nan 8.280 nan 0.000 0.570 262 I N 0.896 121.535 120.570 0.115 0.000 2.264 262 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 262 I C 2.446 178.601 176.117 0.063 0.000 1.111 262 I CA 1.140 62.486 61.300 0.078 0.000 1.382 262 I CB 0.025 38.048 38.000 0.039 0.000 1.060 262 I HN 0.047 nan 8.210 nan 0.000 0.418 263 E N 0.841 121.077 120.200 0.060 0.000 2.015 263 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 263 E C -0.257 176.372 176.600 0.048 0.000 0.991 263 E CA 1.474 57.901 56.400 0.044 0.000 0.802 263 E CB -1.693 28.030 29.700 0.039 0.000 0.759 263 E HN 0.348 nan 8.360 nan 0.000 0.447 264 P HA -0.147 nan 4.420 nan 0.000 0.214 264 P C 1.883 179.214 177.300 0.051 0.000 1.163 264 P CA 1.113 64.248 63.100 0.058 0.000 0.883 264 P CB -0.075 31.669 31.700 0.073 0.000 0.788 265 L N -0.096 121.172 121.223 0.075 0.000 1.987 265 L HA -0.278 4.061 4.340 -0.001 0.000 0.230 265 L C 2.760 179.647 176.870 0.028 0.000 1.089 265 L CA 2.321 57.195 54.840 0.057 0.000 0.802 265 L CB -1.116 40.990 42.059 0.079 0.000 0.905 265 L HN -0.025 nan 8.230 nan 0.000 0.441 266 K N -0.372 120.043 120.400 0.026 0.000 2.163 266 K HA -0.253 4.067 4.320 -0.001 0.000 0.210 266 K C 1.883 178.484 176.600 0.001 0.000 1.048 266 K CA 1.810 58.103 56.287 0.010 0.000 0.928 266 K CB -0.314 32.192 32.500 0.011 0.000 0.716 266 K HN 0.318 nan 8.250 nan 0.000 0.459 267 I N 0.596 121.170 120.570 0.006 0.000 2.233 267 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 267 I C 2.756 178.859 176.117 -0.023 0.000 1.093 267 I CA 1.062 62.359 61.300 -0.005 0.000 1.380 267 I CB -0.158 37.843 38.000 0.003 0.000 1.067 267 I HN 0.249 nan 8.210 nan 0.000 0.413 268 Q N 0.927 120.716 119.800 -0.018 0.000 2.226 268 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 268 Q C 2.153 178.113 176.000 -0.067 0.000 0.975 268 Q CA 1.498 57.273 55.803 -0.047 0.000 0.866 268 Q CB -0.231 28.502 28.738 -0.008 0.000 0.915 268 Q HN 0.421 nan 8.270 nan 0.000 0.440 269 L N 0.686 121.887 121.223 -0.036 0.000 2.201 269 L HA -0.078 4.262 4.340 -0.001 0.000 0.212 269 L C 1.651 178.491 176.870 -0.051 0.000 1.105 269 L CA 1.776 56.596 54.840 -0.034 0.000 0.775 269 L CB -0.265 41.781 42.059 -0.022 0.000 0.913 269 L HN 0.269 nan 8.230 nan 0.000 0.440 270 Q N -0.638 119.130 119.800 -0.053 0.000 2.432 270 Q HA 0.053 4.392 4.340 -0.001 0.000 0.205 270 Q C 0.423 176.375 176.000 -0.080 0.000 0.945 270 Q CA 0.199 55.971 55.803 -0.051 0.000 0.924 270 Q CB 0.046 28.765 28.738 -0.032 0.000 1.016 270 Q HN 0.423 nan 8.270 nan 0.000 0.503 271 R N 1.078 121.490 120.500 -0.147 0.000 2.679 271 R HA 0.178 4.517 4.340 -0.001 0.000 0.269 271 R C -0.154 176.018 176.300 -0.214 0.000 1.076 271 R CA -0.026 55.916 56.100 -0.263 0.000 1.160 271 R CB 0.477 30.411 30.300 -0.610 0.000 1.054 271 R HN 0.099 nan 8.270 nan 0.000 0.507 272 E N 2.802 122.924 120.200 -0.130 0.000 2.151 272 E HA 0.255 4.604 4.350 -0.001 0.000 0.275 272 E C -2.204 174.415 176.600 0.032 0.000 0.936 272 E CA -2.348 54.035 56.400 -0.028 0.000 0.777 272 E CB 1.274 30.998 29.700 0.041 0.000 1.108 272 E HN 0.242 nan 8.360 nan 0.000 0.401 273 P HA 0.047 nan 4.420 nan 0.000 0.267 273 P C -0.910 176.318 177.300 -0.120 0.000 1.209 273 P CA 0.140 63.082 63.100 -0.264 0.000 0.763 273 P CB 0.632 31.831 31.700 -0.835 0.000 0.816 274 R N 4.249 124.750 120.500 0.003 0.000 2.500 274 R HA 0.356 4.696 4.340 -0.001 0.000 0.275 274 R C -1.941 174.462 176.300 0.172 0.000 1.051 274 R CA -1.989 54.144 56.100 0.055 0.000 1.088 274 R CB -0.614 29.668 30.300 -0.030 0.000 1.063 274 R HN 0.363 nan 8.270 nan 0.000 0.511 275 P HA -0.192 nan 4.420 nan 0.000 0.255 275 P C -0.578 176.841 177.300 0.198 0.000 1.141 275 P CA 0.701 63.885 63.100 0.140 0.000 0.767 275 P CB 0.092 31.846 31.700 0.091 0.000 0.726 276 F N 6.048 126.042 119.950 0.074 0.000 2.608 276 F HA 0.035 4.562 4.527 -0.000 0.000 0.380 276 F C -1.078 174.760 175.800 0.064 0.000 1.083 276 F CA -1.618 56.427 58.000 0.074 0.000 1.266 276 F CB -0.971 38.017 39.000 -0.020 0.000 1.076 276 F HN 0.335 nan 8.300 nan 0.000 0.574 277 P HA -0.006 nan 4.420 nan 0.000 0.278 277 P C -1.028 176.301 177.300 0.048 0.000 1.268 277 P CA 0.081 63.265 63.100 0.139 0.000 0.813 277 P CB 0.440 32.177 31.700 0.063 0.000 1.180 278 K N -0.518 119.851 120.400 -0.052 0.000 2.427 278 K HA 0.492 4.812 4.320 -0.001 0.000 0.252 278 K C -1.023 175.434 176.600 -0.239 0.000 0.931 278 K CA -1.007 55.236 56.287 -0.072 0.000 0.793 278 K CB 1.862 34.352 32.500 -0.016 0.000 1.211 278 K HN 0.200 nan 8.250 nan 0.000 0.426 279 L N 2.970 123.985 121.223 -0.346 0.000 2.257 279 L HA 0.349 4.689 4.340 -0.001 0.000 0.290 279 L C -0.703 176.037 176.870 -0.216 0.000 1.044 279 L CA -0.144 54.364 54.840 -0.553 0.000 0.810 279 L CB 0.447 41.819 42.059 -1.144 0.000 1.193 279 L HN 0.391 nan 8.230 nan 0.000 0.425 280 R N 5.017 125.423 120.500 -0.156 0.000 2.540 280 R HA 0.623 4.963 4.340 -0.001 0.000 0.287 280 R C -0.852 175.410 176.300 -0.063 0.000 0.980 280 R CA -0.698 55.365 56.100 -0.061 0.000 0.966 280 R CB 1.271 31.542 30.300 -0.048 0.000 1.106 280 R HN 0.693 nan 8.270 nan 0.000 0.480 281 I N 3.358 123.871 120.570 -0.095 0.000 2.530 281 I HA 0.238 4.407 4.170 -0.001 0.000 0.297 281 I C 1.067 177.057 176.117 -0.211 0.000 1.011 281 I CA -0.380 60.768 61.300 -0.253 0.000 1.107 281 I CB 1.816 39.578 38.000 -0.397 0.000 1.285 281 I HN 0.385 nan 8.210 nan 0.000 0.436 282 L N 3.566 124.652 121.223 -0.228 0.000 2.425 282 L HA 0.195 4.535 4.340 -0.001 0.000 0.215 282 L C 2.102 178.917 176.870 -0.092 0.000 1.065 282 L CA 0.278 55.044 54.840 -0.123 0.000 0.842 282 L CB -0.265 41.739 42.059 -0.092 0.000 1.033 282 L HN 0.593 nan 8.230 nan 0.000 0.474 283 R N 1.638 122.068 120.500 -0.117 0.000 2.300 283 R HA 0.042 4.382 4.340 -0.001 0.000 0.199 283 R C 1.117 177.390 176.300 -0.046 0.000 0.920 283 R CA 0.158 56.206 56.100 -0.086 0.000 1.046 283 R CB 0.138 30.364 30.300 -0.123 0.000 0.984 283 R HN 0.170 nan 8.270 nan 0.000 0.493 284 K N -0.177 120.226 120.400 0.005 0.000 2.488 284 K HA 0.380 4.699 4.320 -0.001 0.000 0.255 284 K C -0.537 176.074 176.600 0.017 0.000 1.036 284 K CA -0.579 55.754 56.287 0.076 0.000 0.990 284 K CB 0.753 33.403 32.500 0.249 0.000 1.304 284 K HN -0.074 nan 8.250 nan 0.000 0.505 285 V N -0.999 118.915 119.914 0.001 0.000 3.253 285 V HA 0.199 4.319 4.120 -0.001 0.000 0.300 285 V C -0.109 175.821 176.094 -0.274 0.000 1.398 285 V CA -0.655 61.508 62.300 -0.228 0.000 1.067 285 V CB 2.157 33.645 31.823 -0.558 0.000 1.102 285 V HN 0.977 nan 8.190 nan 0.000 0.455 286 E N 0.150 120.157 120.200 -0.321 0.000 3.027 286 E HA 0.245 4.595 4.350 -0.001 0.000 0.221 286 E C -0.126 176.387 176.600 -0.146 0.000 1.070 286 E CA -0.034 56.251 56.400 -0.191 0.000 1.705 286 E CB 1.406 31.024 29.700 -0.135 0.000 1.998 286 E HN 0.532 nan 8.360 nan 0.000 0.976 287 K N 0.829 121.138 120.400 -0.151 0.000 2.395 287 K HA 0.336 4.656 4.320 -0.001 0.000 0.247 287 K C 0.450 177.020 176.600 -0.049 0.000 0.973 287 K CA -0.457 55.792 56.287 -0.063 0.000 0.828 287 K CB 1.798 34.270 32.500 -0.045 0.000 1.272 287 K HN -0.105 nan 8.250 nan 0.000 0.439 288 I N 2.143 122.751 120.570 0.063 0.000 3.419 288 I HA -0.037 4.133 4.170 -0.001 0.000 0.286 288 I C 0.101 176.367 176.117 0.249 0.000 1.268 288 I CA 1.106 62.548 61.300 0.237 0.000 1.414 288 I CB -0.333 37.818 38.000 0.252 0.000 1.074 288 I HN 0.651 nan 8.210 nan 0.000 0.457 289 D N -0.125 120.345 120.400 0.117 0.000 2.340 289 D HA -0.084 4.555 4.640 -0.001 0.000 0.220 289 D C 0.814 177.186 176.300 0.121 0.000 1.039 289 D CA 0.514 54.590 54.000 0.126 0.000 0.866 289 D CB 0.095 40.945 40.800 0.083 0.000 0.913 289 D HN 0.166 nan 8.370 nan 0.000 0.523 290 D N -0.866 119.578 120.400 0.073 0.000 2.559 290 D HA 0.086 4.726 4.640 -0.001 0.000 0.234 290 D C -0.863 175.432 176.300 -0.009 0.000 1.226 290 D CA -0.320 53.680 54.000 -0.000 0.000 0.830 290 D CB 0.003 40.758 40.800 -0.076 0.000 1.028 290 D HN -0.086 nan 8.370 nan 0.000 0.492 291 F N 1.332 121.325 119.950 0.072 0.000 2.371 291 F HA 0.372 4.898 4.527 -0.000 0.000 0.363 291 F C 0.393 176.254 175.800 0.102 0.000 1.122 291 F CA -0.820 57.236 58.000 0.093 0.000 1.129 291 F CB 1.069 40.187 39.000 0.197 0.000 1.173 291 F HN -0.321 nan 8.300 nan 0.000 0.489 292 K N 3.475 124.024 120.400 0.248 0.000 2.234 292 K HA 0.560 4.880 4.320 -0.001 0.000 0.277 292 K C 0.749 177.491 176.600 0.237 0.000 1.038 292 K CA -0.094 56.303 56.287 0.183 0.000 0.888 292 K CB 1.234 33.787 32.500 0.087 0.000 1.091 292 K HN 0.594 nan 8.250 nan 0.000 0.467 293 A N 4.286 127.252 122.820 0.243 0.000 1.940 293 A HA -0.275 4.044 4.320 -0.001 0.000 0.221 293 A C 1.429 179.165 177.584 0.255 0.000 1.190 293 A CA 2.319 54.521 52.037 0.274 0.000 0.647 293 A CB -0.660 18.396 19.000 0.093 0.000 0.821 293 A HN 0.917 nan 8.150 nan 0.000 0.457 294 E N 0.526 120.811 120.200 0.141 0.000 2.233 294 E HA -0.196 4.154 4.350 -0.001 0.000 0.199 294 E C 0.775 177.405 176.600 0.050 0.000 1.004 294 E CA 1.340 57.794 56.400 0.090 0.000 0.819 294 E CB -0.270 29.461 29.700 0.052 0.000 0.738 294 E HN 0.645 nan 8.360 nan 0.000 0.478 295 D N -0.675 119.726 120.400 0.002 0.000 2.338 295 D HA 0.005 4.645 4.640 -0.001 0.000 0.239 295 D C -0.434 175.627 176.300 -0.399 0.000 1.095 295 D CA 0.498 54.353 54.000 -0.241 0.000 0.888 295 D CB -0.100 40.456 40.800 -0.407 0.000 0.899 295 D HN 0.141 nan 8.370 nan 0.000 0.525 296 F N 0.590 120.556 119.950 0.027 0.000 2.529 296 F HA 0.332 4.858 4.527 -0.000 0.000 0.320 296 F C 0.217 176.001 175.800 -0.027 0.000 1.118 296 F CA -0.821 57.182 58.000 0.005 0.000 0.915 296 F CB 2.235 41.268 39.000 0.055 0.000 1.161 296 F HN -0.415 nan 8.300 nan 0.000 0.445 297 Q N 4.244 124.127 119.800 0.137 0.000 2.275 297 Q HA 0.349 4.688 4.340 -0.001 0.000 0.258 297 Q C -1.553 174.257 176.000 -0.317 0.000 0.960 297 Q CA -0.710 55.046 55.803 -0.078 0.000 0.801 297 Q CB 2.439 31.138 28.738 -0.065 0.000 1.302 297 Q HN 0.457 nan 8.270 nan 0.000 0.433 298 I N 3.277 123.549 120.570 -0.498 0.000 2.325 298 I HA 0.158 4.328 4.170 -0.001 0.000 0.291 298 I C 0.169 176.070 176.117 -0.360 0.000 1.019 298 I CA 0.193 61.069 61.300 -0.706 0.000 1.302 298 I CB 1.233 38.559 38.000 -1.123 0.000 1.401 298 I HN 0.638 nan 8.210 nan 0.000 0.485 299 E N 5.619 125.657 120.200 -0.269 0.000 2.183 299 E HA 0.494 4.843 4.350 -0.001 0.000 0.250 299 E C 0.513 177.079 176.600 -0.057 0.000 0.901 299 E CA -0.345 55.975 56.400 -0.132 0.000 0.741 299 E CB 0.481 30.113 29.700 -0.113 0.000 1.182 299 E HN 0.850 nan 8.360 nan 0.000 0.425 300 G N 3.881 112.668 108.800 -0.020 0.000 2.130 300 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.216 300 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.216 300 G C -0.456 174.481 174.900 0.063 0.000 0.999 300 G CA -0.005 45.102 45.100 0.012 0.000 0.686 300 G HN 0.590 nan 8.290 nan 0.000 0.515 301 Y N 2.335 122.591 120.300 -0.074 0.000 2.713 301 Y HA 0.358 4.907 4.550 -0.001 0.000 0.341 301 Y C 0.499 176.383 175.900 -0.027 0.000 1.167 301 Y CA -0.600 57.470 58.100 -0.049 0.000 1.503 301 Y CB 0.239 38.645 38.460 -0.089 0.000 1.199 301 Y HN 0.374 nan 8.280 nan 0.000 0.525 302 N N 8.928 127.465 118.700 -0.272 0.000 2.664 302 N HA 0.273 5.013 4.740 -0.001 0.000 0.257 302 N C -3.568 171.679 175.510 -0.438 0.000 1.108 302 N CA -1.578 51.265 53.050 -0.345 0.000 0.822 302 N CB 1.991 40.382 38.487 -0.161 0.000 1.199 302 N HN 0.308 nan 8.380 nan 0.000 0.529 303 P HA 0.271 nan 4.420 nan 0.000 0.286 303 P C -0.125 177.062 177.300 -0.189 0.000 1.261 303 P CA -0.176 62.683 63.100 -0.402 0.000 0.821 303 P CB 1.365 32.782 31.700 -0.472 0.000 1.013 304 H N 2.513 121.508 119.070 -0.125 0.000 2.983 304 H HA -0.030 4.525 4.556 -0.000 0.000 0.361 304 H C -1.362 173.932 175.328 -0.057 0.000 1.145 304 H CA -0.060 55.944 56.048 -0.074 0.000 1.404 304 H CB -0.001 29.733 29.762 -0.047 0.000 1.356 304 H HN 0.373 nan 8.280 nan 0.000 0.612 305 P HA -0.057 nan 4.420 nan 0.000 0.214 305 P C 1.079 178.401 177.300 0.036 0.000 1.167 305 P CA 2.323 65.433 63.100 0.017 0.000 0.882 305 P CB 0.458 32.161 31.700 0.006 0.000 0.777 306 T N -6.016 108.567 114.554 0.049 0.000 3.345 306 T HA 0.088 4.438 4.350 -0.001 0.000 0.273 306 T C 0.421 175.140 174.700 0.033 0.000 0.853 306 T CA 0.210 62.334 62.100 0.040 0.000 0.812 306 T CB -0.463 68.421 68.868 0.026 0.000 1.246 306 T HN 0.132 nan 8.240 nan 0.000 0.737 307 I N 1.554 122.141 120.570 0.028 0.000 6.579 307 I HA -0.106 4.064 4.170 -0.001 0.000 0.126 307 I C -0.893 175.237 176.117 0.020 0.000 1.827 307 I CA 0.516 61.829 61.300 0.022 0.000 2.040 307 I CB -1.192 36.821 38.000 0.023 0.000 3.510 307 I HN 0.339 nan 8.210 nan 0.000 0.170 308 K N 0.000 120.411 120.400 0.018 0.000 2.780 308 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 308 K CA 0.000 56.296 56.287 0.016 0.000 0.838 308 K CB 0.000 32.507 32.500 0.012 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543