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 3g8q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVSLAGQTV DVKKILNEIP KRTVTAALLE GGEIVAVEEA DDEHAERKLV DATA SEQUENCE RRHDVEGKVV FVTARPCLYC ARELAEAGVA GVVYLGRGRG LGPYYLARSG DATA SEQUENCE VEVVEVHPDE PLGYDPVDRL DVLLTFGGNP YLTEEDVAAR VYCLLTGRGF DATA SEQUENCE DADIAPAPEN LSGRVEIMVT RGDPDEAVEL LKEELPVFRI RRFLISGEFD DATA SEQUENCE RDELRERILE DIEPRILDPF AVRARIARAG AFSSSREAEV FIGDVLTSVG DATA SEQUENCE REVNLNDPRT VVTVDVLGPR VSVGVEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 K N 0.420 120.825 120.400 0.009 0.000 2.523 2 K HA 0.841 5.162 4.320 0.001 0.000 0.257 2 K C -1.815 174.790 176.600 0.008 0.000 0.932 2 K CA -1.067 55.231 56.287 0.018 0.000 0.812 2 K CB 2.808 35.318 32.500 0.017 0.000 1.326 2 K HN 0.530 nan 8.250 nan 0.000 0.433 3 V N 1.122 121.046 119.914 0.018 0.000 2.540 3 V HA 0.381 4.501 4.120 0.001 0.000 0.302 3 V C -0.697 175.405 176.094 0.014 0.000 1.035 3 V CA -0.805 61.499 62.300 0.006 0.000 0.873 3 V CB 1.838 33.660 31.823 -0.002 0.000 0.992 3 V HN 0.862 nan 8.190 nan 0.000 0.428 4 S N 6.738 122.442 115.700 0.006 0.000 2.498 4 S HA 0.783 5.253 4.470 0.001 0.000 0.324 4 S C -0.638 173.967 174.600 0.008 0.000 1.071 4 S CA -0.534 57.672 58.200 0.010 0.000 1.113 4 S CB 0.836 64.040 63.200 0.007 0.000 0.976 4 S HN 0.665 nan 8.310 nan 0.000 0.462 5 L N 0.050 121.281 121.223 0.013 0.000 2.415 5 L HA 0.882 5.223 4.340 0.001 0.000 0.256 5 L C 0.300 177.180 176.870 0.018 0.000 1.010 5 L CA -1.030 53.817 54.840 0.012 0.000 0.826 5 L CB -0.035 42.029 42.059 0.009 0.000 1.405 5 L HN 0.789 nan 8.230 nan 0.000 0.410 6 A N 1.002 123.832 122.820 0.016 0.000 2.744 6 A HA 0.107 4.427 4.320 0.001 0.000 0.300 6 A C 1.574 179.169 177.584 0.018 0.000 1.512 6 A CA 1.987 54.035 52.037 0.018 0.000 0.851 6 A CB -2.217 16.797 19.000 0.024 0.000 0.987 6 A HN 2.884 nan 8.150 nan 0.000 0.507 7 G N -2.409 106.400 108.800 0.015 0.000 2.147 7 G HA2 -0.011 3.950 3.960 0.001 0.000 0.244 7 G HA3 -0.011 3.950 3.960 0.001 0.000 0.244 7 G C -0.197 174.713 174.900 0.016 0.000 1.005 7 G CA 1.228 46.336 45.100 0.014 0.000 0.713 7 G HN 2.445 nan 8.290 nan 0.000 0.515 8 Q N -1.178 118.633 119.800 0.018 0.000 2.340 8 Q HA 0.696 5.037 4.340 0.001 0.000 0.276 8 Q C -0.851 175.162 176.000 0.023 0.000 1.048 8 Q CA -0.902 54.913 55.803 0.020 0.000 0.832 8 Q CB 1.314 30.066 28.738 0.023 0.000 1.373 8 Q HN 0.077 nan 8.270 nan 0.000 0.409 9 T N 1.726 116.292 114.554 0.020 0.000 2.806 9 T HA 0.448 4.798 4.350 0.001 0.000 0.290 9 T C -0.503 174.215 174.700 0.030 0.000 0.966 9 T CA -0.567 61.546 62.100 0.022 0.000 1.060 9 T CB 1.085 69.962 68.868 0.015 0.000 0.927 9 T HN 0.582 nan 8.240 nan 0.000 0.485 10 V N 1.947 121.887 119.914 0.042 0.000 2.350 10 V HA 0.472 4.593 4.120 0.001 0.000 0.285 10 V C -0.380 175.748 176.094 0.058 0.000 1.014 10 V CA -1.044 61.292 62.300 0.060 0.000 0.831 10 V CB 1.391 33.281 31.823 0.111 0.000 1.000 10 V HN 0.727 nan 8.190 nan 0.000 0.433 11 D N 4.532 124.953 120.400 0.034 0.000 2.342 11 D HA 0.175 4.816 4.640 0.001 0.000 0.260 11 D C 1.033 177.357 176.300 0.040 0.000 1.278 11 D CA 0.288 54.305 54.000 0.029 0.000 0.910 11 D CB 1.743 42.547 40.800 0.008 0.000 1.079 11 D HN 0.399 nan 8.370 nan 0.000 0.496 12 V N 4.949 124.913 119.914 0.084 0.000 2.261 12 V HA -0.244 3.876 4.120 0.001 0.000 0.246 12 V C 2.309 178.450 176.094 0.078 0.000 1.047 12 V CA 1.538 63.928 62.300 0.150 0.000 1.015 12 V CB -0.381 31.578 31.823 0.227 0.000 0.642 12 V HN 0.461 nan 8.190 nan 0.000 0.446 13 K N 0.385 120.828 120.400 0.072 0.000 2.063 13 K HA -0.178 4.142 4.320 0.001 0.000 0.208 13 K C 2.177 178.755 176.600 -0.036 0.000 1.048 13 K CA 1.405 57.705 56.287 0.022 0.000 0.928 13 K CB -0.415 32.104 32.500 0.032 0.000 0.713 13 K HN 0.334 nan 8.250 nan 0.000 0.442 14 K N 0.674 121.053 120.400 -0.035 0.000 2.001 14 K HA -0.189 4.132 4.320 0.001 0.000 0.214 14 K C 1.848 178.381 176.600 -0.111 0.000 1.050 14 K CA 1.662 57.914 56.287 -0.058 0.000 0.934 14 K CB -0.171 32.303 32.500 -0.043 0.000 0.718 14 K HN -0.008 nan 8.250 nan 0.000 0.443 15 I N 1.728 122.199 120.570 -0.165 0.000 2.163 15 I HA -0.280 3.891 4.170 0.001 0.000 0.243 15 I C 2.447 178.351 176.117 -0.355 0.000 1.085 15 I CA 0.972 62.087 61.300 -0.308 0.000 1.347 15 I CB -1.347 36.336 38.000 -0.528 0.000 1.044 15 I HN 0.209 nan 8.210 nan 0.000 0.408 16 L N 0.687 121.716 121.223 -0.323 0.000 2.189 16 L HA -0.229 4.111 4.340 0.001 0.000 0.214 16 L C 2.051 178.835 176.870 -0.144 0.000 1.097 16 L CA 1.653 56.361 54.840 -0.221 0.000 0.764 16 L CB -1.505 40.475 42.059 -0.131 0.000 0.900 16 L HN 0.352 nan 8.230 nan 0.000 0.436 17 N N -0.920 117.707 118.700 -0.122 0.000 2.207 17 N HA -0.113 4.627 4.740 0.001 0.000 0.182 17 N C 1.358 176.817 175.510 -0.085 0.000 1.020 17 N CA 0.908 53.907 53.050 -0.086 0.000 0.858 17 N CB 0.078 38.525 38.487 -0.066 0.000 0.991 17 N HN 0.420 nan 8.380 nan 0.000 0.427 18 E N 0.326 120.463 120.200 -0.106 0.000 2.478 18 E HA 0.058 4.409 4.350 0.001 0.000 0.194 18 E C 0.101 176.648 176.600 -0.089 0.000 1.045 18 E CA 0.115 56.462 56.400 -0.088 0.000 0.868 18 E CB 0.189 29.835 29.700 -0.089 0.000 0.885 18 E HN 0.526 nan 8.360 nan 0.000 0.505 19 I N -1.418 119.087 120.570 -0.108 0.000 2.607 19 I HA 0.476 4.647 4.170 0.001 0.000 0.305 19 I C -2.519 173.566 176.117 -0.054 0.000 0.995 19 I CA -3.049 58.200 61.300 -0.086 0.000 1.148 19 I CB 1.158 39.090 38.000 -0.114 0.000 1.323 19 I HN -0.311 nan 8.210 nan 0.000 0.461 20 P HA 0.178 nan 4.420 nan 0.000 0.274 20 P C -0.932 176.361 177.300 -0.010 0.000 1.231 20 P CA -0.343 62.746 63.100 -0.018 0.000 0.790 20 P CB 0.663 32.358 31.700 -0.008 0.000 0.951 21 K N 2.476 122.871 120.400 -0.009 0.000 2.981 21 K HA 0.221 4.541 4.320 0.001 0.000 0.213 21 K C 1.184 177.784 176.600 0.000 0.000 1.154 21 K CA -0.219 56.065 56.287 -0.004 0.000 1.111 21 K CB 0.575 33.069 32.500 -0.011 0.000 0.975 21 K HN 0.417 nan 8.250 nan 0.000 0.462 22 R N 0.158 120.660 120.500 0.004 0.000 2.105 22 R HA 0.038 4.379 4.340 0.001 0.000 0.214 22 R C 0.974 177.279 176.300 0.009 0.000 1.091 22 R CA 1.107 57.210 56.100 0.005 0.000 1.007 22 R CB 0.338 30.642 30.300 0.006 0.000 0.912 22 R HN 0.379 nan 8.270 nan 0.000 0.450 23 T N -3.670 110.892 114.554 0.014 0.000 2.648 23 T HA 0.235 4.586 4.350 0.001 0.000 0.304 23 T C -0.378 174.337 174.700 0.024 0.000 1.312 23 T CA -0.881 61.229 62.100 0.017 0.000 1.023 23 T CB 0.854 69.734 68.868 0.018 0.000 1.612 23 T HN -0.209 nan 8.240 nan 0.000 0.487 24 V N 2.174 122.100 119.914 0.021 0.000 2.584 24 V HA 0.333 4.454 4.120 0.001 0.000 0.303 24 V C 0.372 176.491 176.094 0.042 0.000 1.035 24 V CA 0.600 62.914 62.300 0.024 0.000 1.172 24 V CB -0.178 31.643 31.823 -0.004 0.000 0.896 24 V HN 1.041 nan 8.190 nan 0.000 0.486 25 T N 4.254 118.845 114.554 0.062 0.000 2.886 25 T HA 0.716 5.066 4.350 0.001 0.000 0.292 25 T C -0.246 174.519 174.700 0.108 0.000 1.012 25 T CA -0.280 61.863 62.100 0.071 0.000 0.982 25 T CB 1.815 70.719 68.868 0.059 0.000 1.018 25 T HN 0.935 nan 8.240 nan 0.000 0.451 26 A N 2.051 124.926 122.820 0.092 0.000 2.311 26 A HA 0.856 5.176 4.320 0.001 0.000 0.306 26 A C -0.129 177.505 177.584 0.083 0.000 1.189 26 A CA -0.790 51.313 52.037 0.109 0.000 0.791 26 A CB 0.611 19.661 19.000 0.083 0.000 1.172 26 A HN 1.083 nan 8.150 nan 0.000 0.481 27 A N 2.031 124.921 122.820 0.117 0.000 2.324 27 A HA 0.711 5.031 4.320 0.001 0.000 0.330 27 A C -0.741 176.873 177.584 0.050 0.000 1.165 27 A CA -0.501 51.562 52.037 0.044 0.000 0.813 27 A CB 0.814 19.818 19.000 0.006 0.000 1.197 27 A HN 1.361 nan 8.150 nan 0.000 0.484 28 L N 2.386 123.596 121.223 -0.020 0.000 2.264 28 L HA 0.641 4.982 4.340 0.001 0.000 0.289 28 L C -1.208 175.659 176.870 -0.005 0.000 1.044 28 L CA -0.265 54.568 54.840 -0.012 0.000 0.807 28 L CB 0.837 42.856 42.059 -0.067 0.000 1.192 28 L HN 0.557 nan 8.230 nan 0.000 0.425 29 L N 4.628 125.868 121.223 0.029 0.000 2.329 29 L HA 0.656 4.997 4.340 0.001 0.000 0.279 29 L C -0.543 176.341 176.870 0.023 0.000 1.014 29 L CA -0.210 54.646 54.840 0.026 0.000 0.814 29 L CB 1.799 43.892 42.059 0.056 0.000 1.257 29 L HN 0.712 nan 8.230 nan 0.000 0.424 30 E N 1.305 121.513 120.200 0.014 0.000 2.290 30 E HA 0.558 4.908 4.350 0.001 0.000 0.274 30 E C 0.340 176.947 176.600 0.012 0.000 0.889 30 E CA -0.187 56.222 56.400 0.015 0.000 0.760 30 E CB 1.599 31.306 29.700 0.012 0.000 1.206 30 E HN 0.720 nan 8.360 nan 0.000 0.419 31 G N 2.925 111.733 108.800 0.014 0.000 2.416 31 G HA2 -0.137 3.824 3.960 0.001 0.000 0.301 31 G HA3 -0.137 3.824 3.960 0.001 0.000 0.301 31 G C 1.014 175.920 174.900 0.010 0.000 0.985 31 G CA 0.934 46.041 45.100 0.011 0.000 0.934 31 G HN 1.781 nan 8.290 nan 0.000 0.513 32 G N -1.853 106.956 108.800 0.015 0.000 2.166 32 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 32 G HA3 -0.254 3.706 3.960 0.001 0.000 0.260 32 G C 0.083 174.984 174.900 0.002 0.000 0.986 32 G CA 0.933 46.042 45.100 0.015 0.000 0.683 32 G HN 0.878 nan 8.290 nan 0.000 0.527 33 E N -0.264 119.934 120.200 -0.002 0.000 2.199 33 E HA 0.494 4.845 4.350 0.001 0.000 0.269 33 E C 0.820 177.409 176.600 -0.019 0.000 0.899 33 E CA -0.898 55.494 56.400 -0.014 0.000 0.772 33 E CB 1.364 31.057 29.700 -0.011 0.000 1.155 33 E HN 0.341 nan 8.360 nan 0.000 0.408 34 I N 2.439 122.987 120.570 -0.037 0.000 2.683 34 I HA -0.078 4.092 4.170 0.001 0.000 0.286 34 I C 1.376 177.467 176.117 -0.043 0.000 1.175 34 I CA 0.257 61.529 61.300 -0.047 0.000 1.429 34 I CB 0.270 38.230 38.000 -0.066 0.000 1.371 34 I HN 0.331 nan 8.210 nan 0.000 0.569 35 V N 2.314 122.196 119.914 -0.053 0.000 3.392 35 V HA 0.671 4.792 4.120 0.001 0.000 0.294 35 V C 0.200 176.233 176.094 -0.101 0.000 1.561 35 V CA 0.164 62.432 62.300 -0.052 0.000 1.056 35 V CB 0.141 31.947 31.823 -0.029 0.000 0.882 35 V HN 0.774 nan 8.190 nan 0.000 0.440 36 A N -0.367 122.355 122.820 -0.163 0.000 2.605 36 A HA 0.863 5.184 4.320 0.001 0.000 0.294 36 A C -1.473 175.975 177.584 -0.227 0.000 1.062 36 A CA -0.382 51.461 52.037 -0.325 0.000 0.682 36 A CB 2.195 20.725 19.000 -0.784 0.000 1.278 36 A HN 0.775 nan 8.150 nan 0.000 0.410 37 V N 1.766 121.570 119.914 -0.183 0.000 2.752 37 V HA 0.592 4.712 4.120 0.001 0.000 0.302 37 V C -1.183 174.906 176.094 -0.007 0.000 1.133 37 V CA -0.606 61.652 62.300 -0.069 0.000 0.919 37 V CB 1.959 33.759 31.823 -0.039 0.000 1.026 37 V HN 0.920 nan 8.190 nan 0.000 0.429 38 E N 2.680 122.895 120.200 0.026 0.000 2.317 38 E HA 0.628 4.979 4.350 0.001 0.000 0.270 38 E C -1.095 175.539 176.600 0.056 0.000 0.885 38 E CA -0.668 55.771 56.400 0.066 0.000 0.760 38 E CB 3.156 32.918 29.700 0.103 0.000 1.227 38 E HN 0.729 nan 8.360 nan 0.000 0.434 39 E N 0.383 120.615 120.200 0.053 0.000 2.227 39 E HA 0.573 4.923 4.350 0.001 0.000 0.268 39 E C -0.842 175.789 176.600 0.051 0.000 0.907 39 E CA -1.032 55.395 56.400 0.046 0.000 0.786 39 E CB 2.055 31.776 29.700 0.034 0.000 1.191 39 E HN 0.516 nan 8.360 nan 0.000 0.411 40 A N 2.813 125.666 122.820 0.054 0.000 2.545 40 A HA -0.039 4.282 4.320 0.001 0.000 0.253 40 A C 0.212 177.826 177.584 0.048 0.000 1.074 40 A CA 0.287 52.364 52.037 0.066 0.000 0.760 40 A CB -0.010 19.034 19.000 0.073 0.000 1.005 40 A HN 0.734 nan 8.150 nan 0.000 0.506 41 D N 1.027 121.453 120.400 0.043 0.000 2.976 41 D HA -0.003 4.638 4.640 0.001 0.000 0.239 41 D C 0.195 176.506 176.300 0.018 0.000 1.198 41 D CA -0.032 53.982 54.000 0.024 0.000 1.171 41 D CB 0.416 41.226 40.800 0.017 0.000 1.012 41 D HN 0.417 nan 8.370 nan 0.000 0.318 42 D N -0.253 120.146 120.400 -0.001 0.000 2.333 42 D HA 0.002 4.642 4.640 0.001 0.000 0.208 42 D C 0.144 176.416 176.300 -0.048 0.000 0.984 42 D CA 0.339 54.329 54.000 -0.017 0.000 0.873 42 D CB 0.418 41.202 40.800 -0.026 0.000 0.935 42 D HN 0.470 nan 8.370 nan 0.000 0.521 43 E N -0.372 119.802 120.200 -0.044 0.000 2.227 43 E HA 0.212 4.563 4.350 0.001 0.000 0.268 43 E C -0.652 175.946 176.600 -0.003 0.000 0.907 43 E CA -0.669 55.668 56.400 -0.104 0.000 0.786 43 E CB 1.174 30.820 29.700 -0.090 0.000 1.191 43 E HN 0.130 nan 8.360 nan 0.000 0.411 44 H N 0.922 119.981 119.070 -0.019 0.000 2.929 44 H HA 0.049 4.606 4.556 0.001 0.000 0.358 44 H C 1.077 176.411 175.328 0.009 0.000 1.111 44 H CA 0.128 56.170 56.048 -0.011 0.000 1.409 44 H CB 1.124 30.874 29.762 -0.020 0.000 1.373 44 H HN 0.787 nan 8.280 nan 0.000 0.610 45 A N 2.993 125.903 122.820 0.150 0.000 1.930 45 A HA -0.200 4.121 4.320 0.001 0.000 0.217 45 A C 2.033 179.675 177.584 0.097 0.000 1.175 45 A CA 1.638 53.734 52.037 0.098 0.000 0.627 45 A CB -0.296 18.749 19.000 0.075 0.000 0.815 45 A HN 0.820 nan 8.150 nan 0.000 0.443 46 E N -0.419 119.839 120.200 0.098 0.000 2.110 46 E HA -0.148 4.203 4.350 0.001 0.000 0.193 46 E C 2.129 178.782 176.600 0.089 0.000 0.988 46 E CA 1.181 57.631 56.400 0.084 0.000 0.804 46 E CB -0.196 29.542 29.700 0.063 0.000 0.745 46 E HN 0.620 nan 8.360 nan 0.000 0.458 47 R N 1.267 121.826 120.500 0.099 0.000 2.082 47 R HA -0.162 4.179 4.340 0.001 0.000 0.228 47 R C 1.953 178.294 176.300 0.069 0.000 1.140 47 R CA 1.877 58.022 56.100 0.075 0.000 0.920 47 R CB -0.062 30.271 30.300 0.054 0.000 0.828 47 R HN 0.008 nan 8.270 nan 0.000 0.430 48 K N 0.418 120.859 120.400 0.068 0.000 2.052 48 K HA -0.246 4.075 4.320 0.001 0.000 0.215 48 K C 2.148 178.813 176.600 0.108 0.000 1.053 48 K CA 1.973 58.301 56.287 0.069 0.000 0.934 48 K CB -0.525 32.019 32.500 0.073 0.000 0.717 48 K HN 0.144 nan 8.250 nan 0.000 0.450 49 L N 1.038 122.344 121.223 0.138 0.000 2.043 49 L HA -0.213 4.128 4.340 0.001 0.000 0.212 49 L C 2.139 179.127 176.870 0.196 0.000 1.075 49 L CA 1.495 56.460 54.840 0.208 0.000 0.752 49 L CB -0.222 41.912 42.059 0.126 0.000 0.891 49 L HN -0.007 nan 8.230 nan 0.000 0.432 50 V N -0.121 119.863 119.914 0.117 0.000 2.270 50 V HA -0.223 3.897 4.120 0.001 0.000 0.245 50 V C 2.725 178.858 176.094 0.065 0.000 1.043 50 V CA 1.907 64.262 62.300 0.091 0.000 1.014 50 V CB -0.787 31.076 31.823 0.067 0.000 0.645 50 V HN 0.525 nan 8.190 nan 0.000 0.447 51 R N 0.438 120.966 120.500 0.045 0.000 2.303 51 R HA -0.103 4.237 4.340 0.001 0.000 0.225 51 R C 1.830 178.111 176.300 -0.032 0.000 1.114 51 R CA 1.454 57.562 56.100 0.012 0.000 1.007 51 R CB -0.084 30.222 30.300 0.011 0.000 0.861 51 R HN 0.467 nan 8.270 nan 0.000 0.471 52 R N -1.339 119.123 120.500 -0.064 0.000 2.509 52 R HA 0.227 4.568 4.340 0.001 0.000 0.297 52 R C -0.220 175.767 176.300 -0.521 0.000 0.951 52 R CA -0.104 55.830 56.100 -0.277 0.000 1.103 52 R CB 0.772 30.861 30.300 -0.352 0.000 1.283 52 R HN 0.192 nan 8.270 nan 0.000 0.534 53 H N -0.862 118.222 119.070 0.022 0.000 2.985 53 H HA 0.155 4.712 4.556 0.001 0.000 0.360 53 H C -1.327 174.016 175.328 0.024 0.000 1.221 53 H CA -0.896 55.165 56.048 0.022 0.000 1.121 53 H CB 1.985 31.762 29.762 0.025 0.000 1.854 53 H HN -0.135 nan 8.280 nan 0.000 0.551 54 D N 2.149 122.643 120.400 0.156 0.000 2.347 54 D HA 0.120 4.760 4.640 0.001 0.000 0.235 54 D C 1.045 177.398 176.300 0.088 0.000 1.149 54 D CA -0.179 53.877 54.000 0.094 0.000 0.850 54 D CB 1.192 42.032 40.800 0.066 0.000 1.061 54 D HN 0.386 nan 8.370 nan 0.000 0.487 55 V N 1.469 121.429 119.914 0.077 0.000 3.621 55 V HA 0.228 4.349 4.120 0.001 0.000 0.285 55 V C 0.745 176.870 176.094 0.052 0.000 1.346 55 V CA -0.348 61.991 62.300 0.065 0.000 1.104 55 V CB -0.548 31.316 31.823 0.068 0.000 0.913 55 V HN 0.453 nan 8.190 nan 0.000 0.432 56 E N 1.619 121.847 120.200 0.048 0.000 2.328 56 E HA 0.392 4.742 4.350 0.001 0.000 0.265 56 E C 1.283 177.904 176.600 0.036 0.000 1.057 56 E CA 0.823 57.247 56.400 0.041 0.000 0.916 56 E CB -0.072 29.650 29.700 0.036 0.000 0.993 56 E HN 0.757 nan 8.360 nan 0.000 0.446 57 G N 3.976 112.797 108.800 0.035 0.000 2.176 57 G HA2 -0.272 3.689 3.960 0.001 0.000 0.253 57 G HA3 -0.272 3.689 3.960 0.001 0.000 0.253 57 G C 0.013 174.932 174.900 0.032 0.000 0.979 57 G CA 0.434 45.552 45.100 0.030 0.000 0.641 57 G HN 0.532 nan 8.290 nan 0.000 0.530 58 K N -0.731 119.691 120.400 0.037 0.000 2.303 58 K HA 0.764 5.084 4.320 0.001 0.000 0.233 58 K C -0.273 176.353 176.600 0.044 0.000 1.046 58 K CA -0.908 55.402 56.287 0.038 0.000 0.895 58 K CB 2.345 34.868 32.500 0.037 0.000 1.220 58 K HN 0.033 nan 8.250 nan 0.000 0.470 59 V N 1.652 121.595 119.914 0.049 0.000 2.435 59 V HA 0.285 4.406 4.120 0.001 0.000 0.290 59 V C -0.528 175.613 176.094 0.078 0.000 1.030 59 V CA -0.886 61.451 62.300 0.062 0.000 0.881 59 V CB 1.639 33.503 31.823 0.068 0.000 0.983 59 V HN 0.390 nan 8.190 nan 0.000 0.445 60 V N 5.079 125.044 119.914 0.084 0.000 2.435 60 V HA 0.435 4.556 4.120 0.001 0.000 0.290 60 V C -0.601 175.580 176.094 0.144 0.000 1.030 60 V CA -0.502 61.860 62.300 0.104 0.000 0.881 60 V CB 1.591 33.459 31.823 0.076 0.000 0.983 60 V HN 0.736 nan 8.190 nan 0.000 0.445 61 F N 5.744 125.716 119.950 0.035 0.000 2.411 61 F HA 0.720 5.247 4.527 0.001 0.000 0.352 61 F C -0.315 175.517 175.800 0.052 0.000 1.123 61 F CA -0.367 57.661 58.000 0.048 0.000 1.044 61 F CB 1.246 40.263 39.000 0.028 0.000 1.135 61 F HN 0.288 nan 8.300 nan 0.000 0.461 62 V N 3.794 123.695 119.914 -0.022 0.000 2.815 62 V HA 0.293 4.413 4.120 0.001 0.000 0.314 62 V C 0.517 176.653 176.094 0.071 0.000 1.064 62 V CA -0.499 61.861 62.300 0.099 0.000 0.952 62 V CB 1.779 33.618 31.823 0.026 0.000 1.020 62 V HN 0.770 nan 8.190 nan 0.000 0.439 63 T N -1.013 113.639 114.554 0.164 0.000 3.244 63 T HA 0.695 5.045 4.350 0.001 0.000 0.254 63 T C 0.081 174.833 174.700 0.087 0.000 1.024 63 T CA 0.447 62.652 62.100 0.175 0.000 0.920 63 T CB -0.097 68.870 68.868 0.164 0.000 1.042 63 T HN 1.321 nan 8.240 nan 0.000 0.572 64 A N 0.933 123.788 122.820 0.058 0.000 2.566 64 A HA 0.678 4.999 4.320 0.001 0.000 0.290 64 A C -1.075 176.508 177.584 -0.002 0.000 1.071 64 A CA -1.331 50.725 52.037 0.032 0.000 0.658 64 A CB 0.852 19.841 19.000 -0.018 0.000 1.285 64 A HN 0.353 nan 8.150 nan 0.000 0.427 65 R N 0.855 121.329 120.500 -0.044 0.000 2.370 65 R HA 0.385 4.725 4.340 0.001 0.000 0.309 65 R C -2.440 173.703 176.300 -0.261 0.000 1.059 65 R CA -1.233 54.721 56.100 -0.244 0.000 0.981 65 R CB -0.033 30.181 30.300 -0.144 0.000 0.972 65 R HN 0.403 nan 8.270 nan 0.000 0.437 66 P HA -0.083 nan 4.420 nan 0.000 0.269 66 P C 0.039 177.232 177.300 -0.178 0.000 1.217 66 P CA -0.445 62.518 63.100 -0.229 0.000 0.783 66 P CB 0.423 31.990 31.700 -0.221 0.000 0.898 67 C N 1.702 120.924 119.300 -0.131 0.000 2.325 67 C HA 0.395 4.856 4.460 0.001 0.000 0.370 67 C C 2.018 176.989 174.990 -0.032 0.000 1.217 67 C CA -0.607 58.371 59.018 -0.066 0.000 2.254 67 C CB -0.779 26.940 27.740 -0.035 0.000 2.282 67 C HN 0.580 nan 8.230 nan 0.000 0.564 68 L N -0.122 121.080 121.223 -0.035 0.000 2.012 68 L HA -0.124 4.217 4.340 0.001 0.000 0.210 68 L C 2.555 179.345 176.870 -0.134 0.000 1.073 68 L CA 1.967 56.731 54.840 -0.128 0.000 0.748 68 L CB -0.678 41.234 42.059 -0.245 0.000 0.891 68 L HN 0.859 nan 8.230 nan 0.000 0.431 69 Y N -0.846 119.366 120.300 -0.147 0.000 2.081 69 Y HA -0.368 4.183 4.550 0.001 0.000 0.280 69 Y C 2.838 178.682 175.900 -0.093 0.000 1.163 69 Y CA 1.636 59.681 58.100 -0.093 0.000 1.135 69 Y CB -0.662 37.790 38.460 -0.014 0.000 0.970 69 Y HN 0.275 nan 8.280 nan 0.000 0.498 70 C N -0.698 118.680 119.300 0.130 0.000 2.429 70 C HA -0.184 4.276 4.460 0.001 0.000 0.277 70 C C 2.989 177.967 174.990 -0.022 0.000 1.262 70 C CA 0.790 59.847 59.018 0.065 0.000 1.733 70 C CB -1.595 26.184 27.740 0.066 0.000 2.010 70 C HN 0.647 nan 8.230 nan 0.000 0.483 71 A N 0.725 123.491 122.820 -0.089 0.000 1.883 71 A HA -0.256 4.064 4.320 0.001 0.000 0.217 71 A C 2.269 179.737 177.584 -0.192 0.000 1.186 71 A CA 2.003 53.972 52.037 -0.112 0.000 0.624 71 A CB -0.715 18.213 19.000 -0.120 0.000 0.822 71 A HN 0.641 nan 8.150 nan 0.000 0.444 72 R N -0.583 119.640 120.500 -0.462 0.000 2.117 72 R HA -0.174 4.167 4.340 0.001 0.000 0.243 72 R C 1.978 178.222 176.300 -0.093 0.000 1.143 72 R CA 1.742 57.593 56.100 -0.414 0.000 0.968 72 R CB -0.171 29.861 30.300 -0.447 0.000 0.863 72 R HN 0.542 nan 8.270 nan 0.000 0.444 73 E N 0.404 120.571 120.200 -0.055 0.000 2.072 73 E HA -0.151 4.199 4.350 0.001 0.000 0.190 73 E C 2.119 178.738 176.600 0.032 0.000 0.982 73 E CA 1.041 57.447 56.400 0.009 0.000 0.803 73 E CB -0.107 29.613 29.700 0.033 0.000 0.755 73 E HN 0.391 nan 8.360 nan 0.000 0.453 74 L N 0.524 121.767 121.223 0.033 0.000 2.093 74 L HA -0.100 4.240 4.340 0.001 0.000 0.208 74 L C 2.542 179.454 176.870 0.070 0.000 1.085 74 L CA 1.112 55.983 54.840 0.051 0.000 0.755 74 L CB -0.489 41.597 42.059 0.046 0.000 0.904 74 L HN 0.028 nan 8.230 nan 0.000 0.435 75 A N 0.024 122.902 122.820 0.097 0.000 1.841 75 A HA -0.233 4.088 4.320 0.001 0.000 0.214 75 A C 2.195 179.845 177.584 0.110 0.000 1.195 75 A CA 1.614 53.737 52.037 0.143 0.000 0.611 75 A CB -0.604 18.580 19.000 0.307 0.000 0.835 75 A HN 0.364 nan 8.150 nan 0.000 0.443 76 E N -0.684 119.578 120.200 0.104 0.000 2.396 76 E HA -0.023 4.328 4.350 0.001 0.000 0.200 76 E C 1.288 177.922 176.600 0.057 0.000 1.023 76 E CA 0.737 57.184 56.400 0.078 0.000 0.857 76 E CB -0.128 29.610 29.700 0.063 0.000 0.775 76 E HN 0.564 nan 8.360 nan 0.000 0.525 77 A N -1.152 121.702 122.820 0.056 0.000 2.470 77 A HA 0.458 4.779 4.320 0.001 0.000 0.251 77 A C 1.356 178.969 177.584 0.049 0.000 1.245 77 A CA 0.433 52.499 52.037 0.049 0.000 0.932 77 A CB 0.299 19.328 19.000 0.049 0.000 1.037 77 A HN 0.279 nan 8.150 nan 0.000 0.522 78 G N -1.089 107.742 108.800 0.051 0.000 2.159 78 G HA2 -0.179 3.781 3.960 0.001 0.000 0.227 78 G HA3 -0.179 3.781 3.960 0.001 0.000 0.227 78 G C 0.275 175.203 174.900 0.047 0.000 0.986 78 G CA -0.023 45.105 45.100 0.046 0.000 0.651 78 G HN 0.784 nan 8.290 nan 0.000 0.523 79 V N 0.966 120.912 119.914 0.053 0.000 2.644 79 V HA 0.274 4.395 4.120 0.001 0.000 0.305 79 V C 1.845 177.968 176.094 0.047 0.000 1.053 79 V CA 1.544 63.875 62.300 0.051 0.000 1.186 79 V CB 1.023 32.879 31.823 0.056 0.000 0.895 79 V HN 0.971 nan 8.190 nan 0.000 0.490 80 A N 4.497 127.342 122.820 0.041 0.000 1.911 80 A HA 0.503 4.824 4.320 0.001 0.000 0.212 80 A C 1.068 178.674 177.584 0.036 0.000 1.189 80 A CA 1.041 53.099 52.037 0.035 0.000 0.639 80 A CB -0.099 18.919 19.000 0.031 0.000 0.839 80 A HN 1.075 nan 8.150 nan 0.000 0.449 81 G N -2.208 106.616 108.800 0.040 0.000 2.690 81 G HA2 0.525 4.486 3.960 0.001 0.000 0.291 81 G HA3 0.525 4.486 3.960 0.001 0.000 0.291 81 G C -1.828 173.102 174.900 0.049 0.000 1.403 81 G CA -0.287 44.837 45.100 0.040 0.000 0.864 81 G HN 0.446 nan 8.290 nan 0.000 0.480 82 V N 0.159 120.103 119.914 0.051 0.000 2.711 82 V HA 0.532 4.652 4.120 0.001 0.000 0.304 82 V C -0.668 175.457 176.094 0.053 0.000 1.097 82 V CA -0.626 61.712 62.300 0.063 0.000 0.906 82 V CB 1.829 33.700 31.823 0.079 0.000 1.015 82 V HN 0.680 nan 8.190 nan 0.000 0.427 83 V N 6.008 125.899 119.914 -0.038 0.000 2.495 83 V HA 0.702 4.822 4.120 0.001 0.000 0.298 83 V C -0.925 174.906 176.094 -0.439 0.000 1.031 83 V CA -0.642 61.519 62.300 -0.231 0.000 0.871 83 V CB 1.586 33.289 31.823 -0.200 0.000 0.988 83 V HN 0.915 nan 8.190 nan 0.000 0.432 84 Y N 2.544 122.561 120.300 -0.471 0.000 2.571 84 Y HA 0.790 5.340 4.550 0.001 0.000 0.341 84 Y C -1.058 174.660 175.900 -0.303 0.000 1.076 84 Y CA -1.571 56.253 58.100 -0.460 0.000 1.029 84 Y CB 1.234 39.546 38.460 -0.246 0.000 1.308 84 Y HN 0.411 nan 8.280 nan 0.000 0.461 85 L N 2.430 123.608 121.223 -0.074 0.000 2.397 85 L HA 0.434 4.775 4.340 0.001 0.000 0.271 85 L C 1.044 177.986 176.870 0.119 0.000 1.148 85 L CA -0.422 54.428 54.840 0.015 0.000 0.825 85 L CB 0.978 43.087 42.059 0.083 0.000 1.117 85 L HN 1.097 nan 8.230 nan 0.000 0.456 86 G N 3.263 112.103 108.800 0.066 0.000 3.213 86 G HA2 0.318 4.278 3.960 0.001 0.000 0.263 86 G HA3 0.318 4.278 3.960 0.001 0.000 0.263 86 G C 0.116 175.075 174.900 0.098 0.000 0.829 86 G CA -0.321 44.841 45.100 0.103 0.000 1.983 86 G HN 0.754 nan 8.290 nan 0.000 0.616 87 R N 0.096 120.658 120.500 0.103 0.000 2.799 87 R HA 0.859 5.199 4.340 0.001 0.000 0.270 87 R C 0.208 176.531 176.300 0.037 0.000 1.010 87 R CA -0.334 55.801 56.100 0.059 0.000 0.916 87 R CB 1.092 31.417 30.300 0.041 0.000 1.228 87 R HN 0.962 nan 8.270 nan 0.000 0.469 88 G N 0.623 109.424 108.800 0.002 0.000 2.592 88 G HA2 -0.167 3.794 3.960 0.001 0.000 0.684 88 G HA3 -0.167 3.794 3.960 0.001 0.000 0.684 88 G C -0.458 174.416 174.900 -0.042 0.000 1.291 88 G CA -0.163 44.916 45.100 -0.035 0.000 0.891 88 G HN 0.626 nan 8.290 nan 0.000 0.544 89 R N -0.117 120.333 120.500 -0.084 0.000 2.365 89 R HA 0.262 4.603 4.340 0.001 0.000 0.223 89 R C 1.714 178.031 176.300 0.029 0.000 0.899 89 R CA 0.622 56.651 56.100 -0.119 0.000 1.059 89 R CB 0.126 30.247 30.300 -0.298 0.000 1.086 89 R HN 0.987 nan 8.270 nan 0.000 0.522 90 G N 0.448 109.242 108.800 -0.009 0.000 2.484 90 G HA2 0.066 4.027 3.960 0.001 0.000 0.235 90 G HA3 0.066 4.027 3.960 0.001 0.000 0.235 90 G C 0.383 175.317 174.900 0.058 0.000 1.282 90 G CA -0.303 44.793 45.100 -0.006 0.000 0.857 90 G HN 0.187 nan 8.290 nan 0.000 0.571 91 L N 2.151 123.414 121.223 0.067 0.000 2.858 91 L HA 0.192 4.533 4.340 0.001 0.000 0.251 91 L C 2.577 179.538 176.870 0.152 0.000 1.149 91 L CA 0.311 55.244 54.840 0.156 0.000 0.955 91 L CB 0.479 42.597 42.059 0.099 0.000 1.289 91 L HN 0.749 nan 8.230 nan 0.000 0.542 92 G N 1.728 110.533 108.800 0.008 0.000 2.450 92 G HA2 -0.186 3.775 3.960 0.001 0.000 0.220 92 G HA3 -0.186 3.775 3.960 0.001 0.000 0.220 92 G C -0.774 174.125 174.900 -0.002 0.000 1.130 92 G CA 0.642 45.738 45.100 -0.006 0.000 0.760 92 G HN 0.281 nan 8.290 nan 0.000 0.557 93 P HA -0.154 nan 4.420 nan 0.000 0.217 93 P C 0.948 178.117 177.300 -0.218 0.000 1.148 93 P CA 0.971 63.922 63.100 -0.249 0.000 0.828 93 P CB -0.128 31.332 31.700 -0.400 0.000 0.783 94 Y N -3.211 117.122 120.300 0.054 0.000 2.395 94 Y HA -0.114 4.437 4.550 0.001 0.000 0.293 94 Y C 2.529 178.478 175.900 0.083 0.000 1.123 94 Y CA 0.881 59.020 58.100 0.066 0.000 1.227 94 Y CB -1.111 37.383 38.460 0.057 0.000 1.012 94 Y HN -0.013 nan 8.280 nan 0.000 0.552 95 Y N 0.108 120.479 120.300 0.118 0.000 2.184 95 Y HA -0.178 4.372 4.550 0.001 0.000 0.290 95 Y C 1.994 177.915 175.900 0.036 0.000 1.129 95 Y CA 1.351 59.493 58.100 0.071 0.000 1.144 95 Y CB -0.425 38.063 38.460 0.046 0.000 0.995 95 Y HN -0.011 nan 8.280 nan 0.000 0.513 96 L N 0.017 121.394 121.223 0.257 0.000 2.042 96 L HA -0.266 4.074 4.340 0.001 0.000 0.210 96 L C 2.816 179.705 176.870 0.031 0.000 1.076 96 L CA 1.293 56.225 54.840 0.152 0.000 0.749 96 L CB -0.989 41.130 42.059 0.100 0.000 0.893 96 L HN 0.375 nan 8.230 nan 0.000 0.432 97 A N 0.104 122.931 122.820 0.012 0.000 1.865 97 A HA -0.244 4.077 4.320 0.001 0.000 0.217 97 A C 2.309 179.879 177.584 -0.023 0.000 1.191 97 A CA 1.753 53.785 52.037 -0.008 0.000 0.623 97 A CB -0.579 18.411 19.000 -0.017 0.000 0.826 97 A HN 0.302 nan 8.150 nan 0.000 0.444 98 R N -0.163 120.312 120.500 -0.041 0.000 2.357 98 R HA 0.051 4.392 4.340 0.001 0.000 0.202 98 R C 0.842 177.045 176.300 -0.163 0.000 1.047 98 R CA 0.875 56.922 56.100 -0.089 0.000 1.034 98 R CB -0.093 30.148 30.300 -0.100 0.000 0.875 98 R HN 0.416 nan 8.270 nan 0.000 0.473 99 S N -1.245 114.363 115.700 -0.153 0.000 2.650 99 S HA 0.215 4.685 4.470 0.001 0.000 0.240 99 S C 0.765 175.338 174.600 -0.045 0.000 1.007 99 S CA 0.324 58.436 58.200 -0.147 0.000 0.984 99 S CB 1.604 64.710 63.200 -0.158 0.000 0.910 99 S HN 0.569 nan 8.310 nan 0.000 0.509 100 G N 1.133 109.915 108.800 -0.030 0.000 2.159 100 G HA2 -0.237 3.724 3.960 0.001 0.000 0.256 100 G HA3 -0.237 3.724 3.960 0.001 0.000 0.256 100 G C 0.032 174.937 174.900 0.008 0.000 0.977 100 G CA 0.119 45.215 45.100 -0.008 0.000 0.652 100 G HN 0.448 nan 8.290 nan 0.000 0.531 101 V N 1.826 121.749 119.914 0.015 0.000 2.333 101 V HA 0.332 4.453 4.120 0.001 0.000 0.274 101 V C 0.710 176.817 176.094 0.022 0.000 1.028 101 V CA -0.875 61.442 62.300 0.028 0.000 0.851 101 V CB 1.311 33.163 31.823 0.049 0.000 1.000 101 V HN 0.424 nan 8.190 nan 0.000 0.456 102 E N 3.515 123.726 120.200 0.018 0.000 2.442 102 E HA 0.306 4.657 4.350 0.001 0.000 0.262 102 E C -0.843 175.770 176.600 0.022 0.000 1.004 102 E CA 0.008 56.416 56.400 0.013 0.000 0.928 102 E CB 1.034 30.740 29.700 0.010 0.000 0.937 102 E HN 0.479 nan 8.360 nan 0.000 0.446 103 V N 2.337 122.261 119.914 0.016 0.000 2.808 103 V HA 0.393 4.513 4.120 0.001 0.000 0.308 103 V C -0.507 175.586 176.094 -0.001 0.000 1.099 103 V CA -0.961 61.369 62.300 0.050 0.000 0.920 103 V CB 2.019 33.892 31.823 0.082 0.000 1.014 103 V HN 0.392 nan 8.190 nan 0.000 0.425 104 V N 2.685 122.553 119.914 -0.077 0.000 2.686 104 V HA 0.507 4.628 4.120 0.001 0.000 0.306 104 V C -0.497 175.231 176.094 -0.610 0.000 1.065 104 V CA -0.519 61.643 62.300 -0.230 0.000 0.894 104 V CB 2.096 33.821 31.823 -0.164 0.000 1.004 104 V HN 1.021 nan 8.190 nan 0.000 0.424 105 E N 3.566 123.383 120.200 -0.637 0.000 2.151 105 E HA 0.681 5.032 4.350 0.001 0.000 0.275 105 E C -0.983 175.355 176.600 -0.437 0.000 0.936 105 E CA -0.496 55.376 56.400 -0.880 0.000 0.777 105 E CB 1.892 31.236 29.700 -0.592 0.000 1.108 105 E HN 0.626 nan 8.360 nan 0.000 0.401 106 V N 1.404 121.098 119.914 -0.367 0.000 3.019 106 V HA 0.437 4.557 4.120 0.001 0.000 0.317 106 V C -0.162 175.890 176.094 -0.072 0.000 1.094 106 V CA -0.900 61.273 62.300 -0.211 0.000 1.000 106 V CB 1.553 33.300 31.823 -0.127 0.000 1.060 106 V HN 0.933 nan 8.190 nan 0.000 0.443 107 H N 0.035 119.073 119.070 -0.053 0.000 2.514 107 H HA -0.085 4.471 4.556 0.001 0.000 0.318 107 H C -2.425 172.891 175.328 -0.020 0.000 0.994 107 H CA 0.736 56.772 56.048 -0.020 0.000 1.056 107 H CB -1.255 28.511 29.762 0.007 0.000 1.621 107 H HN 0.686 nan 8.280 nan 0.000 0.360 108 P HA 0.031 nan 4.420 nan 0.000 0.274 108 P C 0.764 178.095 177.300 0.053 0.000 1.291 108 P CA 0.178 63.299 63.100 0.036 0.000 0.815 108 P CB 1.090 32.796 31.700 0.009 0.000 0.897 109 D N 3.665 124.101 120.400 0.060 0.000 2.355 109 D HA -0.037 4.604 4.640 0.001 0.000 0.233 109 D C 0.188 176.511 176.300 0.039 0.000 0.997 109 D CA 1.023 55.053 54.000 0.050 0.000 0.920 109 D CB 0.386 41.214 40.800 0.048 0.000 1.063 109 D HN 0.531 nan 8.370 nan 0.000 0.465 110 E N 0.932 121.155 120.200 0.039 0.000 2.212 110 E HA 0.509 4.859 4.350 0.001 0.000 0.268 110 E C -2.382 174.244 176.600 0.044 0.000 0.902 110 E CA -2.059 54.361 56.400 0.032 0.000 0.779 110 E CB 1.899 31.610 29.700 0.019 0.000 1.172 110 E HN 0.031 nan 8.360 nan 0.000 0.409 111 P HA 0.001 nan 4.420 nan 0.000 0.273 111 P C 0.775 178.113 177.300 0.063 0.000 1.250 111 P CA -0.351 62.786 63.100 0.061 0.000 0.793 111 P CB 1.051 32.784 31.700 0.055 0.000 1.011 112 L N -0.310 120.974 121.223 0.102 0.000 2.079 112 L HA -0.087 4.253 4.340 0.001 0.000 0.210 112 L C 1.602 178.496 176.870 0.039 0.000 1.081 112 L CA 1.401 56.310 54.840 0.116 0.000 0.752 112 L CB -1.419 40.805 42.059 0.276 0.000 0.896 112 L HN 0.754 nan 8.230 nan 0.000 0.433 113 G N -0.282 108.562 108.800 0.075 0.000 2.372 113 G HA2 -0.318 3.643 3.960 0.001 0.000 0.290 113 G HA3 -0.318 3.643 3.960 0.001 0.000 0.290 113 G C -0.281 174.614 174.900 -0.010 0.000 0.965 113 G CA -0.095 45.025 45.100 0.032 0.000 1.263 113 G HN 0.271 nan 8.290 nan 0.000 0.498 114 Y N 0.825 121.124 120.300 -0.002 0.000 2.377 114 Y HA 0.252 4.802 4.550 0.001 0.000 0.330 114 Y C 1.130 177.024 175.900 -0.010 0.000 1.108 114 Y CA -0.148 57.948 58.100 -0.006 0.000 1.308 114 Y CB 0.730 39.184 38.460 -0.009 0.000 1.216 114 Y HN 0.339 nan 8.280 nan 0.000 0.518 115 D N 5.194 125.646 120.400 0.087 0.000 2.312 115 D HA 0.226 4.867 4.640 0.001 0.000 0.248 115 D C -2.406 173.937 176.300 0.073 0.000 1.086 115 D CA -1.687 52.344 54.000 0.052 0.000 0.948 115 D CB 0.366 41.171 40.800 0.008 0.000 1.162 115 D HN 0.237 nan 8.370 nan 0.000 0.446 116 P HA 0.020 nan 4.420 nan 0.000 0.269 116 P C -0.078 177.238 177.300 0.027 0.000 1.215 116 P CA -0.358 62.756 63.100 0.024 0.000 0.780 116 P CB 0.499 32.196 31.700 -0.005 0.000 0.898 117 V N 2.618 122.550 119.914 0.029 0.000 2.843 117 V HA -0.080 4.041 4.120 0.001 0.000 0.305 117 V C 1.100 177.198 176.094 0.007 0.000 1.065 117 V CA 0.731 63.051 62.300 0.032 0.000 1.116 117 V CB 0.306 32.153 31.823 0.040 0.000 0.968 117 V HN 0.583 nan 8.190 nan 0.000 0.487 118 D N 1.902 122.307 120.400 0.008 0.000 2.097 118 D HA -0.062 4.579 4.640 0.001 0.000 0.195 118 D C 1.192 177.479 176.300 -0.021 0.000 0.989 118 D CA 1.264 55.256 54.000 -0.014 0.000 0.827 118 D CB 0.075 40.874 40.800 -0.002 0.000 0.966 118 D HN 0.364 nan 8.370 nan 0.000 0.456 119 R N 0.633 121.140 120.500 0.011 0.000 2.422 119 R HA 0.261 4.602 4.340 0.001 0.000 0.307 119 R C -1.390 174.941 176.300 0.052 0.000 1.004 119 R CA -0.798 55.318 56.100 0.027 0.000 0.882 119 R CB 0.704 31.033 30.300 0.048 0.000 1.164 119 R HN 0.034 nan 8.270 nan 0.000 0.489 120 L N 5.759 127.017 121.223 0.058 0.000 2.536 120 L HA 0.109 4.450 4.340 0.001 0.000 0.282 120 L C 0.461 177.452 176.870 0.202 0.000 1.174 120 L CA 0.621 55.535 54.840 0.123 0.000 0.989 120 L CB 0.413 42.549 42.059 0.128 0.000 1.311 120 L HN 0.625 nan 8.230 nan 0.000 0.455 121 D N 2.762 123.243 120.400 0.135 0.000 2.110 121 D HA 0.022 4.662 4.640 0.001 0.000 0.202 121 D C 0.119 176.465 176.300 0.076 0.000 0.975 121 D CA 1.138 55.205 54.000 0.111 0.000 0.839 121 D CB 0.314 41.149 40.800 0.058 0.000 0.996 121 D HN 0.297 nan 8.370 nan 0.000 0.464 122 V N 1.225 121.159 119.914 0.034 0.000 2.656 122 V HA 0.336 4.456 4.120 0.001 0.000 0.307 122 V C -0.860 175.227 176.094 -0.013 0.000 1.051 122 V CA -0.950 61.317 62.300 -0.055 0.000 0.893 122 V CB 2.659 34.427 31.823 -0.092 0.000 0.999 122 V HN -0.043 nan 8.190 nan 0.000 0.426 123 L N 5.610 126.799 121.223 -0.056 0.000 2.319 123 L HA 0.677 5.018 4.340 0.001 0.000 0.281 123 L C -0.863 175.975 176.870 -0.053 0.000 1.005 123 L CA -0.133 54.715 54.840 0.013 0.000 0.828 123 L CB 1.337 43.510 42.059 0.190 0.000 1.227 123 L HN 0.703 nan 8.230 nan 0.000 0.415 124 L N 4.647 125.825 121.223 -0.074 0.000 2.307 124 L HA 0.718 5.059 4.340 0.001 0.000 0.284 124 L C -0.544 176.266 176.870 -0.100 0.000 1.023 124 L CA 0.161 54.945 54.840 -0.094 0.000 0.810 124 L CB 1.689 43.643 42.059 -0.176 0.000 1.231 124 L HN 0.697 nan 8.230 nan 0.000 0.423 125 T N 4.327 118.875 114.554 -0.010 0.000 2.906 125 T HA 0.787 5.138 4.350 0.001 0.000 0.295 125 T C -1.380 173.426 174.700 0.178 0.000 1.061 125 T CA -0.234 61.847 62.100 -0.033 0.000 1.000 125 T CB 1.260 70.131 68.868 0.005 0.000 1.103 125 T HN 0.487 nan 8.240 nan 0.000 0.486 126 F N -0.632 119.395 119.950 0.128 0.000 2.719 126 F HA 0.789 5.316 4.527 0.001 0.000 0.309 126 F C -0.266 175.594 175.800 0.099 0.000 1.138 126 F CA -1.427 56.672 58.000 0.166 0.000 0.943 126 F CB 0.500 39.680 39.000 0.300 0.000 1.304 126 F HN 0.696 nan 8.300 nan 0.000 0.445 127 G N -0.091 108.957 108.800 0.413 0.000 2.502 127 G HA2 0.503 4.463 3.960 0.001 0.000 0.305 127 G HA3 0.503 4.463 3.960 0.001 0.000 0.305 127 G C -0.090 174.990 174.900 0.300 0.000 1.190 127 G CA -0.569 44.681 45.100 0.249 0.000 0.933 127 G HN 1.172 nan 8.290 nan 0.000 0.503 128 G N 0.565 109.473 108.800 0.180 0.000 2.265 128 G HA2 0.380 4.340 3.960 0.001 0.000 0.240 128 G HA3 0.380 4.340 3.960 0.001 0.000 0.240 128 G C 0.115 175.084 174.900 0.116 0.000 1.270 128 G CA 0.051 45.241 45.100 0.149 0.000 0.901 128 G HN 1.012 nan 8.290 nan 0.000 0.507 129 N N 1.848 120.604 118.700 0.093 0.000 2.961 129 N HA 0.319 5.060 4.740 0.001 0.000 0.245 129 N C -2.696 172.765 175.510 -0.081 0.000 1.404 129 N CA -1.425 51.633 53.050 0.013 0.000 0.880 129 N CB 1.917 40.450 38.487 0.076 0.000 1.461 129 N HN 0.222 nan 8.380 nan 0.000 0.510 130 P HA 0.242 nan 4.420 nan 0.000 0.262 130 P C -0.062 177.015 177.300 -0.373 0.000 1.304 130 P CA 0.361 63.238 63.100 -0.372 0.000 0.859 130 P CB -0.090 31.300 31.700 -0.517 0.000 1.310 131 Y N -0.914 119.370 120.300 -0.027 0.000 2.498 131 Y HA 0.316 4.867 4.550 0.001 0.000 0.259 131 Y C 1.341 177.212 175.900 -0.048 0.000 1.086 131 Y CA -0.302 57.774 58.100 -0.040 0.000 1.287 131 Y CB 0.774 39.196 38.460 -0.064 0.000 1.146 131 Y HN -0.160 nan 8.280 nan 0.000 0.523 132 L N 0.160 121.416 121.223 0.055 0.000 2.362 132 L HA 0.515 4.856 4.340 0.001 0.000 0.271 132 L C -0.535 176.351 176.870 0.027 0.000 1.002 132 L CA -0.536 54.280 54.840 -0.040 0.000 0.818 132 L CB 2.361 44.218 42.059 -0.336 0.000 1.298 132 L HN -0.137 nan 8.230 nan 0.000 0.420 133 T N 0.687 115.274 114.554 0.055 0.000 2.876 133 T HA 0.216 4.567 4.350 0.001 0.000 0.289 133 T C 0.771 175.532 174.700 0.101 0.000 1.014 133 T CA -0.636 61.527 62.100 0.106 0.000 0.986 133 T CB 1.254 70.172 68.868 0.083 0.000 1.021 133 T HN 0.722 nan 8.240 nan 0.000 0.458 134 E N 3.545 123.846 120.200 0.167 0.000 2.153 134 E HA -0.184 4.166 4.350 0.001 0.000 0.194 134 E C 1.521 178.051 176.600 -0.116 0.000 0.988 134 E CA 1.220 57.688 56.400 0.113 0.000 0.811 134 E CB -0.219 29.484 29.700 0.005 0.000 0.746 134 E HN 0.923 nan 8.360 nan 0.000 0.466 135 E N 1.569 121.616 120.200 -0.255 0.000 2.153 135 E HA -0.227 4.123 4.350 0.001 0.000 0.194 135 E C 1.525 177.737 176.600 -0.646 0.000 0.988 135 E CA 1.570 57.679 56.400 -0.485 0.000 0.811 135 E CB -0.341 28.991 29.700 -0.614 0.000 0.746 135 E HN 0.288 nan 8.360 nan 0.000 0.466 136 D N 1.254 121.287 120.400 -0.611 0.000 2.117 136 D HA -0.119 4.522 4.640 0.001 0.000 0.198 136 D C 2.074 178.300 176.300 -0.124 0.000 0.982 136 D CA 1.102 54.909 54.000 -0.322 0.000 0.828 136 D CB 0.160 40.910 40.800 -0.084 0.000 0.967 136 D HN 0.051 nan 8.370 nan 0.000 0.464 137 V N 0.884 120.740 119.914 -0.096 0.000 2.261 137 V HA -0.222 3.898 4.120 0.001 0.000 0.246 137 V C 2.640 178.673 176.094 -0.101 0.000 1.047 137 V CA 1.789 64.040 62.300 -0.081 0.000 1.015 137 V CB -1.113 30.652 31.823 -0.097 0.000 0.642 137 V HN 0.356 nan 8.190 nan 0.000 0.446 138 A N 0.269 123.011 122.820 -0.130 0.000 1.881 138 A HA -0.311 4.010 4.320 0.001 0.000 0.219 138 A C 2.435 180.008 177.584 -0.019 0.000 1.215 138 A CA 2.978 54.951 52.037 -0.107 0.000 0.648 138 A CB -1.142 17.748 19.000 -0.183 0.000 0.832 138 A HN 0.659 nan 8.150 nan 0.000 0.455 139 A N -0.899 121.903 122.820 -0.031 0.000 1.940 139 A HA -0.178 4.143 4.320 0.001 0.000 0.219 139 A C 2.259 179.924 177.584 0.135 0.000 1.176 139 A CA 1.645 53.726 52.037 0.073 0.000 0.631 139 A CB -0.461 18.598 19.000 0.099 0.000 0.814 139 A HN 0.582 nan 8.150 nan 0.000 0.446 140 R N -0.881 119.664 120.500 0.074 0.000 2.115 140 R HA -0.019 4.321 4.340 0.001 0.000 0.226 140 R C 2.021 178.362 176.300 0.067 0.000 1.100 140 R CA 1.195 57.340 56.100 0.076 0.000 0.980 140 R CB -0.403 29.926 30.300 0.048 0.000 0.875 140 R HN 0.407 nan 8.270 nan 0.000 0.445 141 V N 0.308 120.242 119.914 0.033 0.000 2.270 141 V HA -0.285 3.835 4.120 0.001 0.000 0.245 141 V C 1.875 177.991 176.094 0.036 0.000 1.043 141 V CA 1.722 64.022 62.300 -0.000 0.000 1.014 141 V CB -0.646 31.145 31.823 -0.053 0.000 0.645 141 V HN 0.258 nan 8.190 nan 0.000 0.447 142 Y N 0.522 120.815 120.300 -0.012 0.000 2.002 142 Y HA -0.409 4.142 4.550 0.001 0.000 0.268 142 Y C 2.690 178.612 175.900 0.036 0.000 1.177 142 Y CA 2.406 60.517 58.100 0.018 0.000 1.111 142 Y CB -0.790 37.690 38.460 0.034 0.000 0.952 142 Y HN 0.260 nan 8.280 nan 0.000 0.491 143 C N 0.056 119.503 119.300 0.245 0.000 2.413 143 C HA -0.204 4.257 4.460 0.001 0.000 0.277 143 C C 2.853 177.880 174.990 0.061 0.000 1.265 143 C CA 1.125 60.249 59.018 0.176 0.000 1.752 143 C CB -1.562 26.316 27.740 0.230 0.000 1.998 143 C HN 0.702 nan 8.230 nan 0.000 0.489 144 L N 0.231 121.478 121.223 0.040 0.000 2.017 144 L HA -0.156 4.185 4.340 0.001 0.000 0.208 144 L C 2.430 179.304 176.870 0.007 0.000 1.073 144 L CA 1.826 56.678 54.840 0.020 0.000 0.745 144 L CB -0.436 41.627 42.059 0.006 0.000 0.894 144 L HN 0.399 nan 8.230 nan 0.000 0.432 145 L N -0.529 120.662 121.223 -0.052 0.000 1.988 145 L HA -0.209 4.131 4.340 0.001 0.000 0.207 145 L C 2.757 179.659 176.870 0.053 0.000 1.071 145 L CA 1.942 56.763 54.840 -0.031 0.000 0.744 145 L CB -1.152 40.805 42.059 -0.170 0.000 0.893 145 L HN 0.421 nan 8.230 nan 0.000 0.433 146 T N -2.576 111.886 114.554 -0.153 0.000 2.759 146 T HA -0.148 4.203 4.350 0.001 0.000 0.269 146 T C 1.929 176.611 174.700 -0.030 0.000 1.042 146 T CA 1.095 63.114 62.100 -0.136 0.000 1.140 146 T CB -1.140 67.562 68.868 -0.277 0.000 0.864 146 T HN 0.425 nan 8.240 nan 0.000 0.455 147 G N 1.261 110.060 108.800 -0.003 0.000 2.485 147 G HA2 -0.194 3.767 3.960 0.001 0.000 0.221 147 G HA3 -0.194 3.767 3.960 0.001 0.000 0.221 147 G C 1.633 176.551 174.900 0.030 0.000 1.115 147 G CA 0.379 45.492 45.100 0.022 0.000 0.751 147 G HN 0.469 nan 8.290 nan 0.000 0.567 148 R N -0.868 119.675 120.500 0.072 0.000 2.546 148 R HA 0.392 4.732 4.340 0.001 0.000 0.320 148 R C 1.510 177.772 176.300 -0.063 0.000 1.021 148 R CA 0.592 56.732 56.100 0.066 0.000 1.088 148 R CB 0.456 30.871 30.300 0.191 0.000 1.278 148 R HN 0.314 nan 8.270 nan 0.000 0.557 149 G N -0.558 108.201 108.800 -0.069 0.000 2.254 149 G HA2 -0.296 3.665 3.960 0.001 0.000 0.225 149 G HA3 -0.296 3.665 3.960 0.001 0.000 0.225 149 G C 0.229 175.010 174.900 -0.197 0.000 1.003 149 G CA -0.335 44.661 45.100 -0.173 0.000 0.622 149 G HN 0.209 nan 8.290 nan 0.000 0.507 150 F N 1.487 121.399 119.950 -0.063 0.000 2.532 150 F HA 0.566 5.093 4.527 0.001 0.000 0.323 150 F C 0.889 176.632 175.800 -0.095 0.000 1.234 150 F CA 0.753 58.712 58.000 -0.068 0.000 1.323 150 F CB 0.398 39.352 39.000 -0.077 0.000 1.183 150 F HN 0.061 nan 8.300 nan 0.000 0.589 151 D N -0.733 119.753 120.400 0.143 0.000 2.661 151 D HA 0.736 5.376 4.640 0.001 0.000 0.228 151 D C -1.487 174.852 176.300 0.065 0.000 1.183 151 D CA -0.360 53.667 54.000 0.044 0.000 0.844 151 D CB 2.088 42.926 40.800 0.065 0.000 1.555 151 D HN 0.716 nan 8.370 nan 0.000 0.453 152 A N 1.489 124.342 122.820 0.055 0.000 2.601 152 A HA 0.500 4.820 4.320 0.001 0.000 0.291 152 A C -1.840 175.843 177.584 0.164 0.000 1.075 152 A CA -0.704 51.383 52.037 0.083 0.000 0.671 152 A CB 1.717 20.733 19.000 0.026 0.000 1.277 152 A HN 0.381 nan 8.150 nan 0.000 0.417 153 D N 0.997 121.479 120.400 0.137 0.000 2.303 153 D HA 0.614 5.255 4.640 0.001 0.000 0.236 153 D C -0.940 175.439 176.300 0.131 0.000 1.068 153 D CA 0.072 54.165 54.000 0.156 0.000 0.830 153 D CB 0.720 41.591 40.800 0.119 0.000 1.109 153 D HN 0.412 nan 8.370 nan 0.000 0.496 154 I N 2.366 123.026 120.570 0.150 0.000 2.406 154 I HA 0.470 4.641 4.170 0.001 0.000 0.290 154 I C -0.181 175.924 176.117 -0.020 0.000 0.999 154 I CA -1.000 60.340 61.300 0.066 0.000 1.124 154 I CB 2.017 40.065 38.000 0.080 0.000 1.289 154 I HN 0.421 nan 8.210 nan 0.000 0.441 155 A N 8.888 131.665 122.820 -0.071 0.000 2.316 155 A HA 0.639 4.959 4.320 0.001 0.000 0.324 155 A C -2.617 174.790 177.584 -0.296 0.000 1.375 155 A CA -1.524 50.416 52.037 -0.162 0.000 0.882 155 A CB 0.060 19.082 19.000 0.037 0.000 1.152 155 A HN 0.319 nan 8.150 nan 0.000 0.512 156 P HA 0.364 nan 4.420 nan 0.000 0.287 156 P C 0.259 177.403 177.300 -0.260 0.000 1.281 156 P CA 0.742 63.618 63.100 -0.373 0.000 0.781 156 P CB 1.353 32.798 31.700 -0.425 0.000 0.903 157 A N 4.093 126.821 122.820 -0.154 0.000 2.578 157 A HA -0.113 4.208 4.320 0.001 0.000 0.298 157 A C -1.855 175.721 177.584 -0.013 0.000 1.472 157 A CA -0.372 51.618 52.037 -0.080 0.000 0.734 157 A CB -2.394 16.576 19.000 -0.050 0.000 1.091 157 A HN 0.480 nan 8.150 nan 0.000 0.426 158 P HA 0.214 nan 4.420 nan 0.000 0.260 158 P C 0.555 177.874 177.300 0.032 0.000 1.185 158 P CA 1.254 64.380 63.100 0.045 0.000 0.763 158 P CB 0.174 31.886 31.700 0.020 0.000 0.776 159 E N 1.806 122.036 120.200 0.050 0.000 3.628 159 E HA -0.303 4.047 4.350 0.001 0.000 0.309 159 E C 0.261 176.875 176.600 0.024 0.000 0.839 159 E CA 0.612 57.029 56.400 0.028 0.000 1.123 159 E CB -2.205 27.502 29.700 0.012 0.000 1.568 159 E HN 0.765 nan 8.360 nan 0.000 0.440 160 N N -0.365 118.355 118.700 0.033 0.000 2.776 160 N HA -0.193 4.547 4.740 0.001 0.000 0.249 160 N C -0.493 175.020 175.510 0.005 0.000 1.111 160 N CA 0.453 53.518 53.050 0.025 0.000 0.711 160 N CB -0.829 37.675 38.487 0.029 0.000 1.065 160 N HN 0.238 nan 8.380 nan 0.000 0.556 161 L N 1.711 122.929 121.223 -0.008 0.000 2.360 161 L HA 0.203 4.544 4.340 0.001 0.000 0.276 161 L C 1.131 177.969 176.870 -0.053 0.000 1.121 161 L CA -0.217 54.606 54.840 -0.028 0.000 0.845 161 L CB 1.168 43.206 42.059 -0.036 0.000 1.143 161 L HN 0.202 nan 8.230 nan 0.000 0.452 162 S N 1.271 116.939 115.700 -0.054 0.000 2.632 162 S HA 0.590 5.061 4.470 0.001 0.000 0.271 162 S C 0.930 175.416 174.600 -0.191 0.000 1.260 162 S CA -0.006 58.147 58.200 -0.078 0.000 1.010 162 S CB 1.621 64.811 63.200 -0.016 0.000 0.965 162 S HN 1.037 nan 8.310 nan 0.000 0.534 163 G N 1.011 109.582 108.800 -0.383 0.000 2.176 163 G HA2 -0.233 3.728 3.960 0.001 0.000 0.252 163 G HA3 -0.233 3.728 3.960 0.001 0.000 0.252 163 G C -0.064 174.390 174.900 -0.744 0.000 1.024 163 G CA 0.194 44.760 45.100 -0.890 0.000 0.755 163 G HN 0.859 nan 8.290 nan 0.000 0.507 164 R N -0.677 119.523 120.500 -0.501 0.000 2.518 164 R HA 0.490 4.831 4.340 0.001 0.000 0.296 164 R C -0.754 175.406 176.300 -0.233 0.000 1.080 164 R CA -0.621 55.303 56.100 -0.294 0.000 0.922 164 R CB 2.207 32.405 30.300 -0.170 0.000 1.184 164 R HN 0.101 nan 8.270 nan 0.000 0.445 165 V N 2.977 122.764 119.914 -0.211 0.000 2.459 165 V HA 0.348 4.468 4.120 0.001 0.000 0.295 165 V C -0.016 176.014 176.094 -0.107 0.000 1.029 165 V CA -0.676 61.525 62.300 -0.165 0.000 0.874 165 V CB 1.877 33.593 31.823 -0.178 0.000 0.985 165 V HN 0.670 nan 8.190 nan 0.000 0.438 166 E N 4.482 124.633 120.200 -0.081 0.000 2.195 166 E HA 0.680 5.030 4.350 0.001 0.000 0.271 166 E C -1.230 175.360 176.600 -0.016 0.000 0.923 166 E CA -0.650 55.733 56.400 -0.029 0.000 0.790 166 E CB 2.616 32.312 29.700 -0.006 0.000 1.155 166 E HN 0.534 nan 8.360 nan 0.000 0.402 167 I N 2.886 123.460 120.570 0.005 0.000 2.500 167 I HA 0.282 4.453 4.170 0.001 0.000 0.286 167 I C -0.733 175.402 176.117 0.030 0.000 1.063 167 I CA -0.455 60.848 61.300 0.006 0.000 1.062 167 I CB 1.645 39.627 38.000 -0.031 0.000 1.223 167 I HN 0.388 nan 8.210 nan 0.000 0.435 168 M N 7.103 126.729 119.600 0.044 0.000 2.101 168 M HA 0.459 4.940 4.480 0.001 0.000 0.340 168 M C -1.157 175.175 176.300 0.052 0.000 1.057 168 M CA -0.659 54.673 55.300 0.052 0.000 0.984 168 M CB 1.261 33.896 32.600 0.059 0.000 1.560 168 M HN 0.314 nan 8.290 nan 0.000 0.435 169 V N 4.600 124.542 119.914 0.046 0.000 2.530 169 V HA 0.247 4.368 4.120 0.001 0.000 0.282 169 V C 1.040 177.179 176.094 0.075 0.000 1.048 169 V CA 0.019 62.354 62.300 0.057 0.000 0.997 169 V CB 0.940 32.797 31.823 0.056 0.000 0.987 169 V HN 0.984 nan 8.190 nan 0.000 0.477 170 T N 0.975 115.580 114.554 0.084 0.000 3.003 170 T HA 0.335 4.685 4.350 0.001 0.000 0.261 170 T C 0.443 175.188 174.700 0.075 0.000 1.003 170 T CA -0.309 61.837 62.100 0.076 0.000 0.917 170 T CB 0.248 69.162 68.868 0.078 0.000 1.084 170 T HN 0.437 nan 8.240 nan 0.000 0.522 171 R N 0.455 121.012 120.500 0.095 0.000 2.508 171 R HA 0.580 4.920 4.340 0.001 0.000 0.283 171 R C -0.360 176.012 176.300 0.120 0.000 1.120 171 R CA 0.790 56.934 56.100 0.074 0.000 0.958 171 R CB 1.240 31.564 30.300 0.041 0.000 1.215 171 R HN 0.660 nan 8.270 nan 0.000 0.427 172 G N 2.426 111.269 108.800 0.071 0.000 2.570 172 G HA2 -0.054 3.906 3.960 0.001 0.000 0.686 172 G HA3 -0.054 3.906 3.960 0.001 0.000 0.686 172 G C -1.673 173.350 174.900 0.206 0.000 1.257 172 G CA -0.485 44.664 45.100 0.082 0.000 0.846 172 G HN 0.648 nan 8.290 nan 0.000 0.627 173 D N 1.389 121.917 120.400 0.213 0.000 2.343 173 D HA 0.428 5.069 4.640 0.001 0.000 0.255 173 D C -0.146 176.274 176.300 0.200 0.000 1.187 173 D CA -1.820 52.283 54.000 0.171 0.000 0.875 173 D CB 1.476 42.346 40.800 0.117 0.000 1.136 173 D HN 0.074 nan 8.370 nan 0.000 0.469 174 P HA -0.138 nan 4.420 nan 0.000 0.216 174 P C 0.564 177.859 177.300 -0.008 0.000 1.150 174 P CA 0.881 63.997 63.100 0.026 0.000 0.837 174 P CB 0.429 32.144 31.700 0.025 0.000 0.786 175 D N -0.077 120.335 120.400 0.020 0.000 2.218 175 D HA -0.164 4.477 4.640 0.001 0.000 0.204 175 D C 1.927 178.231 176.300 0.007 0.000 0.976 175 D CA 1.124 55.126 54.000 0.003 0.000 0.853 175 D CB -0.376 40.433 40.800 0.015 0.000 0.939 175 D HN 0.536 nan 8.370 nan 0.000 0.481 176 E N -0.145 120.087 120.200 0.054 0.000 2.452 176 E HA 0.203 4.554 4.350 0.001 0.000 0.197 176 E C 1.719 178.331 176.600 0.021 0.000 1.022 176 E CA 0.207 56.659 56.400 0.087 0.000 0.890 176 E CB 0.226 30.023 29.700 0.163 0.000 0.918 176 E HN 0.074 nan 8.360 nan 0.000 0.496 177 A N 1.679 124.396 122.820 -0.172 0.000 1.929 177 A HA -0.060 4.261 4.320 0.001 0.000 0.216 177 A C 2.438 179.836 177.584 -0.310 0.000 1.176 177 A CA 1.358 53.035 52.037 -0.601 0.000 0.628 177 A CB -0.759 17.822 19.000 -0.698 0.000 0.816 177 A HN 0.334 nan 8.150 nan 0.000 0.444 178 V N -1.239 118.570 119.914 -0.174 0.000 2.453 178 V HA -0.183 3.937 4.120 0.001 0.000 0.247 178 V C 1.798 177.844 176.094 -0.081 0.000 1.048 178 V CA 2.398 64.625 62.300 -0.123 0.000 1.049 178 V CB -0.898 30.863 31.823 -0.103 0.000 0.672 178 V HN 0.603 nan 8.190 nan 0.000 0.457 179 E N 0.205 120.372 120.200 -0.055 0.000 2.160 179 E HA -0.195 4.155 4.350 0.001 0.000 0.195 179 E C 2.036 178.624 176.600 -0.021 0.000 0.991 179 E CA 1.567 57.953 56.400 -0.022 0.000 0.810 179 E CB -0.220 29.483 29.700 0.004 0.000 0.742 179 E HN 0.592 nan 8.360 nan 0.000 0.466 180 L N 0.648 121.842 121.223 -0.048 0.000 2.044 180 L HA -0.102 4.239 4.340 0.001 0.000 0.205 180 L C 1.982 178.826 176.870 -0.043 0.000 1.075 180 L CA 1.438 56.256 54.840 -0.037 0.000 0.747 180 L CB -0.238 41.778 42.059 -0.073 0.000 0.903 180 L HN 0.094 nan 8.230 nan 0.000 0.435 181 L N -0.812 120.366 121.223 -0.076 0.000 2.056 181 L HA -0.198 4.143 4.340 0.001 0.000 0.207 181 L C 2.538 179.413 176.870 0.009 0.000 1.078 181 L CA 1.250 56.065 54.840 -0.041 0.000 0.749 181 L CB -0.557 41.458 42.059 -0.072 0.000 0.901 181 L HN 0.217 nan 8.230 nan 0.000 0.433 182 K N -0.098 120.300 120.400 -0.004 0.000 2.097 182 K HA -0.229 4.091 4.320 0.001 0.000 0.206 182 K C 2.017 178.627 176.600 0.017 0.000 1.049 182 K CA 1.492 57.787 56.287 0.014 0.000 0.933 182 K CB -0.018 32.480 32.500 -0.002 0.000 0.717 182 K HN 0.285 nan 8.250 nan 0.000 0.442 183 E N 0.156 120.362 120.200 0.009 0.000 2.318 183 E HA -0.124 4.227 4.350 0.001 0.000 0.193 183 E C 1.467 178.076 176.600 0.015 0.000 0.998 183 E CA 0.590 56.996 56.400 0.010 0.000 0.859 183 E CB 0.406 30.111 29.700 0.009 0.000 0.812 183 E HN 0.118 nan 8.360 nan 0.000 0.492 184 E N -0.472 119.741 120.200 0.022 0.000 2.307 184 E HA 0.155 4.506 4.350 0.001 0.000 0.195 184 E C -0.043 176.586 176.600 0.048 0.000 0.975 184 E CA 0.312 56.728 56.400 0.027 0.000 0.878 184 E CB 0.611 30.325 29.700 0.024 0.000 0.845 184 E HN 0.102 nan 8.360 nan 0.000 0.488 185 L N 1.121 122.391 121.223 0.079 0.000 2.556 185 L HA 0.355 4.696 4.340 0.001 0.000 0.243 185 L C -2.045 174.899 176.870 0.124 0.000 1.331 185 L CA -1.257 53.673 54.840 0.151 0.000 0.927 185 L CB 1.387 43.638 42.059 0.319 0.000 1.219 185 L HN -0.062 nan 8.230 nan 0.000 0.490 186 P HA -0.099 nan 4.420 nan 0.000 0.230 186 P C 1.508 178.777 177.300 -0.051 0.000 1.158 186 P CA 0.631 63.729 63.100 -0.003 0.000 0.769 186 P CB 0.132 31.818 31.700 -0.023 0.000 0.807 187 V N -5.772 114.039 119.914 -0.171 0.000 3.129 187 V HA 0.090 4.210 4.120 0.001 0.000 0.259 187 V C 0.835 176.754 176.094 -0.292 0.000 1.116 187 V CA 0.427 62.550 62.300 -0.295 0.000 1.127 187 V CB -1.417 30.114 31.823 -0.487 0.000 0.742 187 V HN -0.203 nan 8.190 nan 0.000 0.474 188 F N 0.754 120.717 119.950 0.022 0.000 2.371 188 F HA 0.657 5.184 4.527 0.001 0.000 0.329 188 F C 0.883 176.704 175.800 0.036 0.000 1.107 188 F CA -1.083 56.952 58.000 0.057 0.000 1.137 188 F CB 0.414 39.457 39.000 0.072 0.000 1.214 188 F HN -0.171 nan 8.300 nan 0.000 0.536 189 R N 3.060 123.720 120.500 0.267 0.000 2.316 189 R HA 0.397 4.738 4.340 0.001 0.000 0.314 189 R C -0.973 175.385 176.300 0.096 0.000 1.069 189 R CA -0.086 56.096 56.100 0.137 0.000 0.959 189 R CB -0.274 30.092 30.300 0.110 0.000 0.987 189 R HN 0.633 nan 8.270 nan 0.000 0.446 190 I N 5.307 125.897 120.570 0.034 0.000 2.468 190 I HA 0.367 4.538 4.170 0.001 0.000 0.284 190 I C 0.137 176.188 176.117 -0.110 0.000 1.038 190 I CA -0.611 60.670 61.300 -0.032 0.000 1.083 190 I CB 1.858 39.847 38.000 -0.018 0.000 1.223 190 I HN 0.272 nan 8.210 nan 0.000 0.443 191 R N 4.235 124.613 120.500 -0.204 0.000 2.445 191 R HA 0.528 4.868 4.340 0.001 0.000 0.308 191 R C -0.473 175.444 176.300 -0.638 0.000 0.961 191 R CA -0.921 54.935 56.100 -0.406 0.000 0.862 191 R CB 2.364 32.384 30.300 -0.467 0.000 1.144 191 R HN 0.445 nan 8.270 nan 0.000 0.447 192 R N 2.849 123.016 120.500 -0.555 0.000 2.368 192 R HA 0.338 4.678 4.340 0.001 0.000 0.302 192 R C -1.508 174.474 176.300 -0.529 0.000 1.002 192 R CA -0.080 55.761 56.100 -0.432 0.000 0.929 192 R CB 0.582 30.766 30.300 -0.194 0.000 1.073 192 R HN 0.297 nan 8.270 nan 0.000 0.464 193 F N 5.021 124.979 119.950 0.013 0.000 2.493 193 F HA 0.375 4.903 4.527 0.001 0.000 0.329 193 F C 0.679 176.497 175.800 0.031 0.000 1.126 193 F CA -1.097 56.917 58.000 0.024 0.000 0.937 193 F CB 1.615 40.631 39.000 0.027 0.000 1.146 193 F HN 0.412 nan 8.300 nan 0.000 0.442 194 L N 2.696 124.062 121.223 0.237 0.000 2.044 194 L HA 0.067 4.408 4.340 0.001 0.000 0.205 194 L C 0.398 177.353 176.870 0.142 0.000 1.075 194 L CA 1.025 55.950 54.840 0.141 0.000 0.747 194 L CB 0.013 42.132 42.059 0.100 0.000 0.903 194 L HN 0.345 nan 8.230 nan 0.000 0.435 195 I N -0.370 120.293 120.570 0.156 0.000 2.433 195 I HA 0.314 4.485 4.170 0.001 0.000 0.292 195 I C -0.415 175.804 176.117 0.170 0.000 1.001 195 I CA 0.068 61.467 61.300 0.165 0.000 1.119 195 I CB 1.680 39.769 38.000 0.148 0.000 1.289 195 I HN -0.046 nan 8.210 nan 0.000 0.438 196 S N 4.247 120.055 115.700 0.180 0.000 2.592 196 S HA 0.882 5.352 4.470 0.001 0.000 0.275 196 S C -0.770 173.824 174.600 -0.011 0.000 1.169 196 S CA -0.165 58.073 58.200 0.062 0.000 0.958 196 S CB 1.698 64.909 63.200 0.018 0.000 1.095 196 S HN 1.137 nan 8.310 nan 0.000 0.471 197 G N 2.665 111.272 108.800 -0.322 0.000 2.325 197 G HA2 0.397 4.358 3.960 0.001 0.000 0.297 197 G HA3 0.397 4.358 3.960 0.001 0.000 0.297 197 G C -1.772 172.404 174.900 -1.206 0.000 1.448 197 G CA -0.566 44.147 45.100 -0.645 0.000 0.838 197 G HN 0.872 nan 8.290 nan 0.000 0.579 198 E N 0.000 119.726 120.200 -0.790 0.000 1.993 198 E HA 0.613 4.963 4.350 0.001 0.000 0.271 198 E C -0.657 175.681 176.600 -0.437 0.000 1.008 198 E CA -0.663 55.397 56.400 -0.568 0.000 0.814 198 E CB 0.307 29.850 29.700 -0.262 0.000 1.098 198 E HN 0.430 nan 8.360 nan 0.000 0.407 199 F N -0.483 119.453 119.950 -0.023 0.000 3.012 199 F HA 0.562 5.090 4.527 0.001 0.000 0.346 199 F C -0.444 175.335 175.800 -0.035 0.000 1.239 199 F CA -1.880 56.108 58.000 -0.020 0.000 1.028 199 F CB -0.106 38.893 39.000 -0.002 0.000 1.497 199 F HN -0.016 nan 8.300 nan 0.000 0.521 200 D N -0.410 120.166 120.400 0.293 0.000 2.294 200 D HA 0.383 5.024 4.640 0.001 0.000 0.250 200 D C 0.769 177.136 176.300 0.112 0.000 1.058 200 D CA -0.464 53.609 54.000 0.121 0.000 0.950 200 D CB 1.352 42.188 40.800 0.061 0.000 1.158 200 D HN 0.444 nan 8.370 nan 0.000 0.453 201 R N 0.305 120.835 120.500 0.050 0.000 2.285 201 R HA -0.065 4.276 4.340 0.001 0.000 0.213 201 R C 0.428 176.787 176.300 0.098 0.000 1.068 201 R CA 0.774 56.922 56.100 0.080 0.000 1.004 201 R CB 0.134 30.433 30.300 -0.002 0.000 0.873 201 R HN 0.396 nan 8.270 nan 0.000 0.467 202 D N 0.709 121.141 120.400 0.052 0.000 2.121 202 D HA -0.111 4.530 4.640 0.001 0.000 0.209 202 D C 1.550 177.844 176.300 -0.010 0.000 0.981 202 D CA 1.066 55.086 54.000 0.033 0.000 0.875 202 D CB -0.331 40.480 40.800 0.018 0.000 1.016 202 D HN 0.153 nan 8.370 nan 0.000 0.452 203 E N 0.123 120.291 120.200 -0.052 0.000 2.233 203 E HA -0.191 4.159 4.350 0.001 0.000 0.199 203 E C 1.970 178.375 176.600 -0.325 0.000 1.004 203 E CA 0.400 56.696 56.400 -0.174 0.000 0.819 203 E CB -0.094 29.489 29.700 -0.194 0.000 0.738 203 E HN 0.094 nan 8.360 nan 0.000 0.478 204 L N 1.128 122.216 121.223 -0.224 0.000 2.056 204 L HA -0.118 4.222 4.340 0.001 0.000 0.207 204 L C 2.347 179.191 176.870 -0.044 0.000 1.078 204 L CA 1.689 56.422 54.840 -0.177 0.000 0.749 204 L CB -0.245 41.907 42.059 0.154 0.000 0.901 204 L HN -0.102 nan 8.230 nan 0.000 0.433 205 R N -0.574 119.947 120.500 0.035 0.000 2.152 205 R HA -0.147 4.194 4.340 0.001 0.000 0.232 205 R C 1.985 178.270 176.300 -0.025 0.000 1.117 205 R CA 1.447 57.574 56.100 0.045 0.000 0.981 205 R CB -0.127 30.225 30.300 0.086 0.000 0.870 205 R HN 0.549 nan 8.270 nan 0.000 0.451 206 E N 0.011 120.173 120.200 -0.063 0.000 2.015 206 E HA -0.146 4.205 4.350 0.001 0.000 0.191 206 E C 2.025 178.572 176.600 -0.088 0.000 0.991 206 E CA 0.784 57.139 56.400 -0.076 0.000 0.802 206 E CB -0.028 29.616 29.700 -0.094 0.000 0.759 206 E HN 0.228 nan 8.360 nan 0.000 0.447 207 R N 0.664 121.081 120.500 -0.138 0.000 2.170 207 R HA -0.129 4.212 4.340 0.001 0.000 0.242 207 R C 2.238 178.500 176.300 -0.063 0.000 1.145 207 R CA 0.916 56.945 56.100 -0.119 0.000 0.984 207 R CB -0.664 29.517 30.300 -0.198 0.000 0.869 207 R HN 0.354 nan 8.270 nan 0.000 0.455 208 I N 0.503 121.040 120.570 -0.054 0.000 2.233 208 I HA -0.231 3.939 4.170 0.001 0.000 0.243 208 I C 2.234 178.316 176.117 -0.059 0.000 1.093 208 I CA 1.038 62.312 61.300 -0.042 0.000 1.380 208 I CB -0.323 37.657 38.000 -0.034 0.000 1.067 208 I HN 0.033 nan 8.210 nan 0.000 0.413 209 L N 0.436 121.624 121.223 -0.059 0.000 2.093 209 L HA -0.200 4.140 4.340 0.001 0.000 0.208 209 L C 2.513 179.353 176.870 -0.049 0.000 1.085 209 L CA 1.269 56.074 54.840 -0.059 0.000 0.755 209 L CB -0.567 41.462 42.059 -0.051 0.000 0.904 209 L HN 0.248 nan 8.230 nan 0.000 0.435 210 E N 0.627 120.800 120.200 -0.045 0.000 1.998 210 E HA -0.218 4.133 4.350 0.001 0.000 0.196 210 E C 1.272 177.855 176.600 -0.029 0.000 1.003 210 E CA 1.800 58.179 56.400 -0.035 0.000 0.829 210 E CB 0.126 29.803 29.700 -0.038 0.000 0.777 210 E HN 0.367 nan 8.360 nan 0.000 0.460 211 D N -0.666 119.719 120.400 -0.024 0.000 2.349 211 D HA 0.053 4.694 4.640 0.001 0.000 0.214 211 D C 1.175 177.468 176.300 -0.012 0.000 1.063 211 D CA 0.176 54.171 54.000 -0.009 0.000 0.847 211 D CB 0.767 41.572 40.800 0.008 0.000 0.933 211 D HN 0.223 nan 8.370 nan 0.000 0.513 212 I N 0.009 120.560 120.570 -0.032 0.000 3.518 212 I HA -0.016 4.155 4.170 0.001 0.000 0.260 212 I C 2.261 178.328 176.117 -0.083 0.000 1.148 212 I CA 0.239 61.510 61.300 -0.048 0.000 1.440 212 I CB -0.637 37.330 38.000 -0.056 0.000 1.485 212 I HN -0.087 nan 8.210 nan 0.000 0.456 213 E N 2.288 122.427 120.200 -0.100 0.000 2.110 213 E HA -0.170 4.180 4.350 0.001 0.000 0.193 213 E C -0.825 175.722 176.600 -0.088 0.000 0.988 213 E CA 1.424 57.748 56.400 -0.126 0.000 0.804 213 E CB -0.562 29.068 29.700 -0.116 0.000 0.745 213 E HN 0.226 nan 8.360 nan 0.000 0.458 214 P HA -0.158 nan 4.420 nan 0.000 0.221 214 P C 0.395 177.675 177.300 -0.034 0.000 1.145 214 P CA 1.273 64.349 63.100 -0.040 0.000 0.795 214 P CB -0.165 31.518 31.700 -0.029 0.000 0.775 215 R N -1.476 119.001 120.500 -0.039 0.000 2.586 215 R HA 0.337 4.677 4.340 0.001 0.000 0.336 215 R C 0.336 176.617 176.300 -0.032 0.000 1.060 215 R CA -0.204 55.880 56.100 -0.027 0.000 1.079 215 R CB -0.297 29.993 30.300 -0.017 0.000 1.317 215 R HN 0.178 nan 8.270 nan 0.000 0.568 216 I N 1.084 121.623 120.570 -0.051 0.000 3.078 216 I HA 0.311 4.482 4.170 0.001 0.000 0.318 216 I C 0.113 176.223 176.117 -0.011 0.000 1.016 216 I CA -1.162 60.107 61.300 -0.052 0.000 1.130 216 I CB 1.303 39.229 38.000 -0.124 0.000 1.397 216 I HN 0.041 nan 8.210 nan 0.000 0.570 217 L N 2.582 123.818 121.223 0.021 0.000 2.573 217 L HA 0.256 4.596 4.340 0.001 0.000 0.260 217 L C -1.397 175.516 176.870 0.071 0.000 0.997 217 L CA -0.771 54.092 54.840 0.037 0.000 0.890 217 L CB 1.431 43.508 42.059 0.030 0.000 1.179 217 L HN 0.478 nan 8.230 nan 0.000 0.439 218 D N 4.606 125.053 120.400 0.077 0.000 2.571 218 D HA 0.104 4.745 4.640 0.001 0.000 0.231 218 D C -2.047 174.294 176.300 0.068 0.000 1.133 218 D CA 0.058 54.119 54.000 0.102 0.000 0.862 218 D CB 0.553 41.401 40.800 0.080 0.000 1.179 218 D HN 0.187 nan 8.370 nan 0.000 0.474 219 P HA 0.385 nan 4.420 nan 0.000 0.285 219 P C -0.958 176.416 177.300 0.122 0.000 1.269 219 P CA -0.799 62.347 63.100 0.075 0.000 0.844 219 P CB 0.651 32.353 31.700 0.003 0.000 1.094 220 F N -0.454 119.493 119.950 -0.006 0.000 2.540 220 F HA 0.842 5.369 4.527 0.001 0.000 0.317 220 F C -1.424 174.373 175.800 -0.005 0.000 1.104 220 F CA -1.379 56.619 58.000 -0.004 0.000 0.913 220 F CB 1.464 40.461 39.000 -0.005 0.000 1.170 220 F HN 0.440 nan 8.300 nan 0.000 0.450 221 A N 4.008 126.796 122.820 -0.054 0.000 2.342 221 A HA 0.701 5.021 4.320 0.001 0.000 0.323 221 A C -1.597 176.045 177.584 0.096 0.000 1.125 221 A CA -0.884 51.069 52.037 -0.141 0.000 0.785 221 A CB 1.574 20.526 19.000 -0.079 0.000 1.221 221 A HN 1.198 nan 8.150 nan 0.000 0.463 222 V N 4.547 124.508 119.914 0.077 0.000 2.347 222 V HA 0.580 4.701 4.120 0.001 0.000 0.280 222 V C -0.810 175.331 176.094 0.078 0.000 1.021 222 V CA -0.730 61.668 62.300 0.164 0.000 0.847 222 V CB 0.983 32.940 31.823 0.223 0.000 0.990 222 V HN 0.861 nan 8.190 nan 0.000 0.444 223 R N 5.787 126.336 120.500 0.082 0.000 2.338 223 R HA 0.816 5.156 4.340 0.001 0.000 0.317 223 R C -0.394 175.940 176.300 0.057 0.000 0.968 223 R CA -0.345 55.790 56.100 0.058 0.000 0.849 223 R CB 1.530 31.866 30.300 0.060 0.000 1.128 223 R HN 0.769 nan 8.270 nan 0.000 0.448 224 A N 3.127 125.967 122.820 0.034 0.000 2.374 224 A HA 0.806 5.126 4.320 0.001 0.000 0.317 224 A C -0.560 177.037 177.584 0.022 0.000 1.094 224 A CA -0.837 51.211 52.037 0.020 0.000 0.765 224 A CB 1.652 20.644 19.000 -0.013 0.000 1.268 224 A HN 0.639 nan 8.150 nan 0.000 0.438 225 R N 1.238 121.750 120.500 0.020 0.000 2.574 225 R HA 0.439 4.780 4.340 0.001 0.000 0.288 225 R C -1.337 174.972 176.300 0.014 0.000 1.004 225 R CA -0.763 55.350 56.100 0.023 0.000 0.895 225 R CB 1.780 32.103 30.300 0.038 0.000 1.191 225 R HN 0.558 nan 8.270 nan 0.000 0.444 226 I N 3.475 124.055 120.570 0.016 0.000 2.317 226 I HA 0.167 4.338 4.170 0.001 0.000 0.286 226 I C 1.353 177.475 176.117 0.009 0.000 1.119 226 I CA 0.036 61.347 61.300 0.018 0.000 1.228 226 I CB 0.053 38.068 38.000 0.023 0.000 1.476 226 I HN 0.811 nan 8.210 nan 0.000 0.514 227 A N 6.013 128.834 122.820 0.002 0.000 1.883 227 A HA -0.099 4.222 4.320 0.001 0.000 0.217 227 A C 1.350 178.931 177.584 -0.005 0.000 1.186 227 A CA 1.326 53.360 52.037 -0.006 0.000 0.624 227 A CB 0.126 19.118 19.000 -0.014 0.000 0.822 227 A HN 0.681 nan 8.150 nan 0.000 0.444 228 R N -2.808 117.690 120.500 -0.003 0.000 2.710 228 R HA 0.573 4.913 4.340 0.001 0.000 0.270 228 R C -0.850 175.451 176.300 0.003 0.000 1.021 228 R CA -0.104 55.994 56.100 -0.003 0.000 0.889 228 R CB 1.042 31.335 30.300 -0.011 0.000 1.243 228 R HN 0.339 nan 8.270 nan 0.000 0.464 229 A N 0.806 123.627 122.820 0.002 0.000 2.332 229 A HA 0.639 4.959 4.320 0.001 0.000 0.258 229 A C 0.733 178.306 177.584 -0.018 0.000 1.087 229 A CA 0.648 52.687 52.037 0.004 0.000 0.802 229 A CB 0.585 19.586 19.000 0.003 0.000 1.042 229 A HN 1.099 nan 8.150 nan 0.000 0.489 230 G N -0.727 108.052 108.800 -0.034 0.000 4.142 230 G HA2 0.292 4.252 3.960 0.001 0.000 0.131 230 G HA3 0.292 4.252 3.960 0.001 0.000 0.131 230 G C 1.339 176.155 174.900 -0.140 0.000 2.153 230 G CA 0.848 45.904 45.100 -0.073 0.000 0.993 230 G HN 1.548 nan 8.290 nan 0.000 0.294 231 A N -0.039 122.689 122.820 -0.153 0.000 1.877 231 A HA 0.557 4.877 4.320 0.001 0.000 0.216 231 A C 0.813 177.981 177.584 -0.694 0.000 1.186 231 A CA 1.592 53.419 52.037 -0.350 0.000 0.620 231 A CB -0.356 18.549 19.000 -0.158 0.000 0.822 231 A HN 0.637 nan 8.150 nan 0.000 0.443 232 F N -3.679 116.241 119.950 -0.051 0.000 2.650 232 F HA 0.479 5.006 4.527 0.001 0.000 0.320 232 F C 1.287 177.063 175.800 -0.039 0.000 1.091 232 F CA -0.411 57.557 58.000 -0.054 0.000 0.962 232 F CB 1.725 40.694 39.000 -0.051 0.000 1.363 232 F HN -0.150 nan 8.300 nan 0.000 0.482 233 S N -0.663 115.139 115.700 0.170 0.000 2.456 233 S HA 0.078 4.549 4.470 0.001 0.000 0.224 233 S C 0.235 174.881 174.600 0.077 0.000 1.035 233 S CA 0.472 58.722 58.200 0.083 0.000 0.940 233 S CB 0.221 63.453 63.200 0.053 0.000 0.799 233 S HN 0.494 nan 8.310 nan 0.000 0.508 234 S N -0.028 115.727 115.700 0.091 0.000 2.564 234 S HA 0.448 4.919 4.470 0.001 0.000 0.274 234 S C 0.939 175.557 174.600 0.029 0.000 1.124 234 S CA -0.056 58.174 58.200 0.051 0.000 0.869 234 S CB 1.672 64.893 63.200 0.036 0.000 1.105 234 S HN 0.196 nan 8.310 nan 0.000 0.472 235 S N 3.220 118.928 115.700 0.014 0.000 2.345 235 S HA -0.054 4.416 4.470 0.001 0.000 0.219 235 S C 1.720 176.309 174.600 -0.018 0.000 1.031 235 S CA 0.734 58.929 58.200 -0.007 0.000 0.984 235 S CB -0.661 62.542 63.200 0.005 0.000 0.874 235 S HN 0.788 nan 8.310 nan 0.000 0.451 236 R N 1.426 121.924 120.500 -0.002 0.000 2.357 236 R HA 0.036 4.377 4.340 0.001 0.000 0.202 236 R C 2.168 178.468 176.300 0.001 0.000 1.047 236 R CA 1.049 57.149 56.100 -0.001 0.000 1.034 236 R CB -0.111 30.192 30.300 0.005 0.000 0.875 236 R HN 0.779 nan 8.270 nan 0.000 0.473 237 E N -0.584 119.613 120.200 -0.006 0.000 2.162 237 E HA -0.025 4.326 4.350 0.001 0.000 0.193 237 E C 1.482 178.054 176.600 -0.046 0.000 0.953 237 E CA 0.629 57.030 56.400 0.002 0.000 0.849 237 E CB 0.021 29.736 29.700 0.025 0.000 0.810 237 E HN 0.341 nan 8.360 nan 0.000 0.470 238 A N 1.956 124.671 122.820 -0.175 0.000 2.066 238 A HA -0.169 4.151 4.320 0.001 0.000 0.218 238 A C 1.994 179.495 177.584 -0.138 0.000 1.157 238 A CA 1.435 53.225 52.037 -0.411 0.000 0.670 238 A CB -0.500 18.069 19.000 -0.720 0.000 0.804 238 A HN 0.534 nan 8.150 nan 0.000 0.453 239 E N -0.450 119.716 120.200 -0.057 0.000 2.230 239 E HA -0.038 4.313 4.350 0.001 0.000 0.192 239 E C 1.581 178.199 176.600 0.030 0.000 0.987 239 E CA 1.160 57.562 56.400 0.004 0.000 0.841 239 E CB -0.218 29.486 29.700 0.008 0.000 0.783 239 E HN 0.265 nan 8.360 nan 0.000 0.481 240 V N 0.212 120.146 119.914 0.033 0.000 3.129 240 V HA -0.067 4.054 4.120 0.001 0.000 0.259 240 V C 1.609 177.752 176.094 0.080 0.000 1.116 240 V CA 0.978 63.304 62.300 0.044 0.000 1.127 240 V CB -0.598 31.251 31.823 0.043 0.000 0.742 240 V HN 0.398 nan 8.190 nan 0.000 0.474 241 F N 1.601 121.519 119.950 -0.054 0.000 2.149 241 F HA -0.017 4.511 4.527 0.001 0.000 0.294 241 F C 2.040 177.830 175.800 -0.018 0.000 1.095 241 F CA 2.114 60.088 58.000 -0.043 0.000 1.276 241 F CB -0.206 38.737 39.000 -0.095 0.000 1.023 241 F HN 0.253 nan 8.300 nan 0.000 0.480 242 I N -0.626 119.877 120.570 -0.111 0.000 2.179 242 I HA -0.081 4.089 4.170 0.001 0.000 0.242 242 I C 2.494 178.570 176.117 -0.068 0.000 1.088 242 I CA 1.699 62.906 61.300 -0.155 0.000 1.357 242 I CB -2.281 35.717 38.000 -0.004 0.000 1.051 242 I HN 0.229 nan 8.210 nan 0.000 0.409 243 G N 1.458 110.295 108.800 0.062 0.000 2.513 243 G HA2 -0.344 3.617 3.960 0.001 0.000 0.219 243 G HA3 -0.344 3.617 3.960 0.001 0.000 0.219 243 G C 1.477 176.398 174.900 0.035 0.000 1.160 243 G CA 1.292 46.476 45.100 0.139 0.000 0.767 243 G HN 0.485 nan 8.290 nan 0.000 0.571 244 D N -0.089 120.275 120.400 -0.059 0.000 2.219 244 D HA -0.053 4.587 4.640 0.001 0.000 0.205 244 D C 2.643 178.864 176.300 -0.131 0.000 0.970 244 D CA 0.526 54.478 54.000 -0.080 0.000 0.851 244 D CB 0.092 40.847 40.800 -0.074 0.000 0.943 244 D HN 0.215 nan 8.370 nan 0.000 0.488 245 V N 0.990 120.764 119.914 -0.235 0.000 2.379 245 V HA -0.176 3.945 4.120 0.001 0.000 0.245 245 V C 2.573 178.598 176.094 -0.115 0.000 1.044 245 V CA 0.685 62.846 62.300 -0.232 0.000 1.036 245 V CB -0.148 31.460 31.823 -0.359 0.000 0.664 245 V HN 0.266 nan 8.190 nan 0.000 0.453 246 L N 0.038 121.224 121.223 -0.061 0.000 2.046 246 L HA -0.139 4.201 4.340 0.001 0.000 0.208 246 L C 2.506 179.399 176.870 0.039 0.000 1.077 246 L CA 2.260 57.096 54.840 -0.007 0.000 0.747 246 L CB -1.897 40.216 42.059 0.090 0.000 0.896 246 L HN 0.383 nan 8.230 nan 0.000 0.432 247 T N -0.593 113.991 114.554 0.050 0.000 3.035 247 T HA -0.081 4.269 4.350 0.001 0.000 0.268 247 T C 2.009 176.710 174.700 0.002 0.000 1.109 247 T CA 1.179 63.298 62.100 0.032 0.000 1.119 247 T CB -0.021 68.859 68.868 0.019 0.000 0.900 247 T HN 0.521 nan 8.240 nan 0.000 0.503 248 S N 0.628 116.316 115.700 -0.019 0.000 2.425 248 S HA 0.029 4.500 4.470 0.001 0.000 0.225 248 S C 1.788 176.374 174.600 -0.023 0.000 1.024 248 S CA 0.226 58.410 58.200 -0.026 0.000 0.951 248 S CB -0.275 62.898 63.200 -0.045 0.000 0.796 248 S HN 0.307 nan 8.310 nan 0.000 0.498 249 V N 1.087 120.985 119.914 -0.028 0.000 3.621 249 V HA 0.499 4.619 4.120 0.001 0.000 0.285 249 V C 1.320 177.405 176.094 -0.016 0.000 1.346 249 V CA 0.287 62.571 62.300 -0.027 0.000 1.104 249 V CB -0.548 31.249 31.823 -0.043 0.000 0.913 249 V HN 0.786 nan 8.190 nan 0.000 0.432 250 G N 1.184 109.983 108.800 -0.002 0.000 2.309 250 G HA2 -0.132 3.829 3.960 0.001 0.000 0.183 250 G HA3 -0.132 3.829 3.960 0.001 0.000 0.183 250 G C -0.236 174.679 174.900 0.025 0.000 1.063 250 G CA -0.710 44.395 45.100 0.009 0.000 0.768 250 G HN 0.230 nan 8.290 nan 0.000 0.490 251 R N 0.067 120.600 120.500 0.054 0.000 2.740 251 R HA 0.655 4.995 4.340 0.001 0.000 0.282 251 R C -0.011 176.401 176.300 0.186 0.000 0.969 251 R CA -0.595 55.575 56.100 0.118 0.000 0.918 251 R CB 1.532 31.897 30.300 0.108 0.000 1.175 251 R HN 0.521 nan 8.270 nan 0.000 0.464 252 E N 0.402 120.728 120.200 0.210 0.000 2.235 252 E HA 0.484 4.835 4.350 0.001 0.000 0.265 252 E C -1.045 175.564 176.600 0.015 0.000 0.940 252 E CA -0.996 55.466 56.400 0.104 0.000 0.819 252 E CB 2.820 32.552 29.700 0.052 0.000 1.206 252 E HN 0.124 nan 8.360 nan 0.000 0.409 253 V N 2.891 122.688 119.914 -0.195 0.000 2.501 253 V HA 0.276 4.396 4.120 0.001 0.000 0.277 253 V C -1.765 174.171 176.094 -0.264 0.000 1.004 253 V CA -0.679 61.334 62.300 -0.479 0.000 0.862 253 V CB 0.979 32.359 31.823 -0.738 0.000 1.035 253 V HN 0.556 nan 8.190 nan 0.000 0.448 254 N N 6.668 125.258 118.700 -0.184 0.000 2.439 254 N HA 0.371 5.112 4.740 0.001 0.000 0.243 254 N C 1.242 176.681 175.510 -0.119 0.000 1.088 254 N CA -0.374 52.607 53.050 -0.115 0.000 0.940 254 N CB 1.366 39.815 38.487 -0.063 0.000 1.180 254 N HN 0.653 nan 8.380 nan 0.000 0.505 255 L N 0.121 121.275 121.223 -0.115 0.000 2.127 255 L HA -0.094 4.247 4.340 0.001 0.000 0.211 255 L C 0.218 177.053 176.870 -0.057 0.000 1.089 255 L CA 1.027 55.811 54.840 -0.093 0.000 0.757 255 L CB -0.239 41.774 42.059 -0.077 0.000 0.899 255 L HN 0.419 nan 8.230 nan 0.000 0.434 256 N N 0.959 119.631 118.700 -0.047 0.000 2.527 256 N HA 0.072 4.813 4.740 0.001 0.000 0.236 256 N C -0.319 175.177 175.510 -0.023 0.000 0.999 256 N CA 0.129 53.161 53.050 -0.029 0.000 0.935 256 N CB 0.815 39.288 38.487 -0.024 0.000 1.132 256 N HN 0.085 nan 8.380 nan 0.000 0.511 257 D N 1.139 121.530 120.400 -0.016 0.000 2.798 257 D HA -0.092 4.549 4.640 0.001 0.000 0.237 257 D C -2.281 174.015 176.300 -0.007 0.000 1.092 257 D CA -0.223 53.772 54.000 -0.008 0.000 0.727 257 D CB -0.202 40.594 40.800 -0.007 0.000 1.087 257 D HN 0.321 nan 8.370 nan 0.000 0.437 258 P HA 0.150 nan 4.420 nan 0.000 0.274 258 P C 0.808 178.122 177.300 0.024 0.000 1.237 258 P CA -0.308 62.792 63.100 0.002 0.000 0.793 258 P CB 0.800 32.496 31.700 -0.007 0.000 0.977 259 R N 0.465 120.989 120.500 0.039 0.000 2.140 259 R HA 0.051 4.392 4.340 0.001 0.000 0.213 259 R C 0.163 176.494 176.300 0.052 0.000 1.059 259 R CA 0.946 57.069 56.100 0.040 0.000 1.000 259 R CB 0.125 30.448 30.300 0.038 0.000 0.910 259 R HN 0.679 nan 8.270 nan 0.000 0.455 260 T N -1.448 113.155 114.554 0.081 0.000 2.949 260 T HA 0.416 4.767 4.350 0.001 0.000 0.300 260 T C -0.500 174.278 174.700 0.130 0.000 0.988 260 T CA -0.863 61.290 62.100 0.088 0.000 0.993 260 T CB 1.911 70.826 68.868 0.078 0.000 0.984 260 T HN -0.178 nan 8.240 nan 0.000 0.442 261 V N 4.039 124.013 119.914 0.101 0.000 2.498 261 V HA 0.389 4.510 4.120 0.001 0.000 0.279 261 V C 0.563 176.734 176.094 0.128 0.000 1.048 261 V CA -0.608 61.763 62.300 0.118 0.000 0.967 261 V CB 1.222 33.092 31.823 0.078 0.000 0.988 261 V HN 0.853 nan 8.190 nan 0.000 0.473 262 V N 4.440 124.460 119.914 0.177 0.000 2.743 262 V HA 0.678 4.799 4.120 0.001 0.000 0.301 262 V C 0.387 176.564 176.094 0.139 0.000 1.057 262 V CA -0.210 62.172 62.300 0.137 0.000 1.006 262 V CB 2.081 33.981 31.823 0.128 0.000 1.024 262 V HN 1.089 nan 8.190 nan 0.000 0.473 263 T N 0.799 115.444 114.554 0.152 0.000 2.952 263 T HA 0.743 5.094 4.350 0.001 0.000 0.305 263 T C -1.020 173.787 174.700 0.177 0.000 1.064 263 T CA -0.676 61.540 62.100 0.193 0.000 1.008 263 T CB 1.607 70.646 68.868 0.285 0.000 1.078 263 T HN 0.730 nan 8.240 nan 0.000 0.459 264 V N 0.919 120.885 119.914 0.087 0.000 3.130 264 V HA 0.790 4.911 4.120 0.001 0.000 0.310 264 V C -1.927 174.103 176.094 -0.108 0.000 1.158 264 V CA -0.724 61.543 62.300 -0.056 0.000 1.029 264 V CB 2.200 34.002 31.823 -0.035 0.000 1.057 264 V HN 1.173 nan 8.190 nan 0.000 0.436 265 D N 3.154 123.414 120.400 -0.233 0.000 2.478 265 D HA 0.358 4.999 4.640 0.001 0.000 0.240 265 D C -1.441 174.782 176.300 -0.127 0.000 1.364 265 D CA -0.065 53.820 54.000 -0.192 0.000 0.987 265 D CB 2.062 42.648 40.800 -0.357 0.000 1.328 265 D HN 0.440 nan 8.370 nan 0.000 0.584 266 V N 4.605 124.496 119.914 -0.038 0.000 2.439 266 V HA 0.487 4.608 4.120 0.001 0.000 0.282 266 V C 0.389 176.473 176.094 -0.016 0.000 1.039 266 V CA -0.627 61.676 62.300 0.006 0.000 0.913 266 V CB 1.620 33.491 31.823 0.080 0.000 0.983 266 V HN 0.529 nan 8.190 nan 0.000 0.460 267 L N 5.042 126.246 121.223 -0.032 0.000 2.595 267 L HA 0.642 4.982 4.340 0.001 0.000 0.259 267 L C 0.526 177.368 176.870 -0.046 0.000 1.033 267 L CA 0.499 55.318 54.840 -0.035 0.000 0.901 267 L CB 0.580 42.614 42.059 -0.041 0.000 1.151 267 L HN 0.960 nan 8.230 nan 0.000 0.453 268 G N 4.718 113.494 108.800 -0.040 0.000 2.550 268 G HA2 -0.275 3.686 3.960 0.001 0.000 0.277 268 G HA3 -0.275 3.686 3.960 0.001 0.000 0.277 268 G C -2.035 172.817 174.900 -0.080 0.000 1.190 268 G CA 0.148 45.215 45.100 -0.054 0.000 0.971 268 G HN 0.488 nan 8.290 nan 0.000 0.559 269 P HA 0.131 nan 4.420 nan 0.000 0.249 269 P C 0.441 177.642 177.300 -0.166 0.000 1.241 269 P CA 0.546 63.572 63.100 -0.125 0.000 0.781 269 P CB 0.211 31.847 31.700 -0.107 0.000 1.088 270 R N 1.034 121.445 120.500 -0.149 0.000 2.343 270 R HA 0.457 4.798 4.340 0.001 0.000 0.320 270 R C -1.410 174.796 176.300 -0.158 0.000 0.956 270 R CA -0.513 55.470 56.100 -0.194 0.000 0.836 270 R CB 1.394 31.602 30.300 -0.153 0.000 1.151 270 R HN -0.181 nan 8.270 nan 0.000 0.450 271 V N 2.141 121.938 119.914 -0.194 0.000 2.864 271 V HA 0.595 4.716 4.120 0.001 0.000 0.314 271 V C -0.348 175.690 176.094 -0.093 0.000 1.073 271 V CA -0.733 61.522 62.300 -0.075 0.000 0.956 271 V CB 2.282 34.164 31.823 0.099 0.000 1.023 271 V HN 0.826 nan 8.190 nan 0.000 0.435 272 S N 1.241 116.853 115.700 -0.146 0.000 2.536 272 S HA 0.838 5.309 4.470 0.001 0.000 0.271 272 S C -0.769 173.633 174.600 -0.331 0.000 1.134 272 S CA -0.642 57.400 58.200 -0.265 0.000 0.897 272 S CB 2.091 64.964 63.200 -0.545 0.000 1.094 272 S HN 1.091 nan 8.310 nan 0.000 0.473 273 V N -0.626 119.207 119.914 -0.135 0.000 3.181 273 V HA 1.131 5.252 4.120 0.001 0.000 0.308 273 V C 0.011 176.255 176.094 0.250 0.000 1.214 273 V CA -0.354 61.956 62.300 0.017 0.000 1.053 273 V CB 1.412 33.268 31.823 0.055 0.000 1.069 273 V HN 1.242 nan 8.190 nan 0.000 0.441 274 G N -0.539 108.429 108.800 0.280 0.000 2.489 274 G HA2 0.796 4.757 3.960 0.001 0.000 0.305 274 G HA3 0.796 4.757 3.960 0.001 0.000 0.305 274 G C -1.292 173.695 174.900 0.146 0.000 1.311 274 G CA 0.110 45.363 45.100 0.255 0.000 0.813 274 G HN 2.217 nan 8.290 nan 0.000 0.480 275 V N -2.374 117.591 119.914 0.086 0.000 3.120 275 V HA 0.978 5.098 4.120 0.001 0.000 0.303 275 V C -1.412 174.701 176.094 0.032 0.000 1.238 275 V CA -0.770 61.563 62.300 0.055 0.000 1.008 275 V CB 1.869 33.707 31.823 0.024 0.000 1.064 275 V HN 1.045 nan 8.190 nan 0.000 0.434 276 E N 2.147 122.367 120.200 0.035 0.000 2.413 276 E HA 0.588 4.939 4.350 0.001 0.000 0.277 276 E C -1.387 175.229 176.600 0.027 0.000 0.958 276 E CA -1.096 55.315 56.400 0.019 0.000 0.779 276 E CB 2.182 31.888 29.700 0.010 0.000 1.278 276 E HN 0.674 nan 8.360 nan 0.000 0.456 277 K N 0.000 120.411 120.400 0.018 0.000 2.780 277 K HA 0.000 4.321 4.320 0.001 0.000 0.191 277 K CA 0.000 56.300 56.287 0.021 0.000 0.838 277 K CB 0.000 32.508 32.500 0.014 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543