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 3gea_1_B DATA FIRST_RESID 1 DATA SEQUENCE WMTGHHHHXX XXKWEWKVGT GLNGFGSVLN DLTNGGTKLT ITVTGNKPIL DATA SEQUENCE LGRTKEAFXX XXXXGVDGIP HIAFTDYEGA SVELRNPDGE TEKGLAYFVL DATA SEQUENCE PMKNAEGTKV GSVKVNASYA GALGRGGVTS ADGELMSLFA EGSHAIFYGG DATA SEQUENCE LPTNVKNSEL KGGSAAAART ELFGSLSKND ILGQIQRVNA NITSLVNVPG DATA SEQUENCE SFNENMAYTD GSVVSVAYAL GIANGQTIEA TFNQAVTTST QWSAPLNVAI DATA SEQUENCE TYYDXXQMTG DFNGSVDIGG SIT 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.569 176.519 0.083 0.000 1.175 1 W CA 0.000 57.382 57.345 0.061 0.000 1.226 1 W CB 0.000 29.473 29.460 0.022 0.000 1.126 2 M N 1.580 121.369 119.600 0.314 0.000 2.572 2 M HA 0.783 5.261 4.480 -0.003 0.000 0.299 2 M C 0.071 176.533 176.300 0.269 0.000 1.205 2 M CA -0.793 54.686 55.300 0.298 0.000 0.876 2 M CB 1.951 34.790 32.600 0.399 0.000 1.728 2 M HN 0.363 nan 8.290 nan 0.000 0.458 3 T N -1.132 113.607 114.554 0.308 0.000 2.950 3 T HA 0.910 5.258 4.350 -0.003 0.000 0.288 3 T C 0.494 175.478 174.700 0.474 0.000 1.035 3 T CA -0.181 62.119 62.100 0.333 0.000 1.028 3 T CB 1.880 70.883 68.868 0.226 0.000 1.109 3 T HN 0.959 nan 8.240 nan 0.000 0.514 4 G N -0.479 108.649 108.800 0.548 0.000 3.019 4 G HA2 0.470 4.429 3.960 -0.003 0.000 0.152 4 G HA3 0.470 4.429 3.960 -0.003 0.000 0.152 4 G C -1.107 174.039 174.900 0.409 0.000 1.320 4 G CA -0.603 44.833 45.100 0.561 0.000 1.013 4 G HN 0.990 nan 8.290 nan 0.000 0.593 5 H N -1.192 118.048 119.070 0.282 0.000 2.459 5 H HA 0.597 5.151 4.556 -0.003 0.000 0.332 5 H C -1.177 174.319 175.328 0.279 0.000 1.094 5 H CA -0.588 55.595 56.048 0.226 0.000 1.224 5 H CB 1.158 31.008 29.762 0.147 0.000 1.449 5 H HN 0.459 nan 8.280 nan 0.000 0.484 6 H N 3.115 121.929 119.070 -0.426 0.000 2.476 6 H HA 0.214 4.768 4.556 -0.003 0.000 0.328 6 H C 0.309 175.346 175.328 -0.484 0.000 1.073 6 H CA -0.399 55.436 56.048 -0.356 0.000 1.229 6 H CB 0.597 30.252 29.762 -0.179 0.000 1.432 6 H HN 0.770 nan 8.280 nan 0.000 0.477 7 H N 3.143 121.560 119.070 -1.088 0.000 2.491 7 H HA 0.005 4.559 4.556 -0.003 0.000 0.290 7 H C 0.324 174.994 175.328 -1.096 0.000 1.050 7 H CA 1.060 56.499 56.048 -1.015 0.000 1.309 7 H CB 0.105 29.214 29.762 -1.088 0.000 1.392 7 H HN 0.573 nan 8.280 nan 0.000 0.554 14 W N 1.638 122.876 121.300 -0.104 0.000 2.627 14 W HA 0.684 5.343 4.660 -0.002 0.000 0.339 14 W C 0.134 176.627 176.519 -0.043 0.000 1.058 14 W CA -0.465 56.855 57.345 -0.040 0.000 1.223 14 W CB 1.658 31.277 29.460 0.264 0.000 1.389 14 W HN 0.279 nan 8.180 nan 0.000 0.541 15 E N 0.754 120.957 120.200 0.005 0.000 2.393 15 E HA 0.578 4.926 4.350 -0.003 0.000 0.273 15 E C -1.593 174.926 176.600 -0.135 0.000 0.918 15 E CA -1.037 55.398 56.400 0.060 0.000 0.773 15 E CB 2.198 31.957 29.700 0.099 0.000 1.275 15 E HN 0.320 nan 8.360 nan 0.000 0.451 16 W N 0.735 122.123 121.300 0.147 0.000 3.031 16 W HA 0.530 5.189 4.660 -0.002 0.000 0.337 16 W C -0.691 175.715 176.519 -0.189 0.000 1.187 16 W CA -0.722 56.595 57.345 -0.046 0.000 1.166 16 W CB 1.962 30.998 29.460 -0.706 0.000 1.437 16 W HN 0.279 nan 8.180 nan 0.000 0.551 17 K N 1.557 121.881 120.400 -0.125 0.000 2.513 17 K HA 0.618 4.937 4.320 -0.003 0.000 0.251 17 K C -1.159 175.404 176.600 -0.062 0.000 0.939 17 K CA -0.700 55.376 56.287 -0.352 0.000 0.793 17 K CB 1.841 33.662 32.500 -1.132 0.000 1.241 17 K HN 0.417 nan 8.250 nan 0.000 0.431 18 V N 0.605 120.552 119.914 0.055 0.000 2.713 18 V HA 0.784 4.902 4.120 -0.003 0.000 0.307 18 V C 0.475 176.587 176.094 0.030 0.000 1.052 18 V CA -0.506 61.853 62.300 0.097 0.000 0.967 18 V CB 1.353 33.264 31.823 0.148 0.000 1.019 18 V HN 0.800 nan 8.190 nan 0.000 0.459 19 G N 1.852 110.681 108.800 0.049 0.000 2.562 19 G HA2 0.619 4.577 3.960 -0.003 0.000 0.275 19 G HA3 0.619 4.577 3.960 -0.003 0.000 0.275 19 G C -0.017 174.900 174.900 0.028 0.000 1.196 19 G CA 0.268 45.390 45.100 0.037 0.000 0.908 19 G HN 1.446 nan 8.290 nan 0.000 0.524 20 T N -4.214 110.351 114.554 0.017 0.000 2.716 20 T HA 0.608 4.956 4.350 -0.003 0.000 0.286 20 T C 0.987 175.674 174.700 -0.021 0.000 1.052 20 T CA 0.338 62.433 62.100 -0.007 0.000 1.024 20 T CB 1.405 70.263 68.868 -0.018 0.000 1.349 20 T HN 2.217 nan 8.240 nan 0.000 0.525 21 G N -0.147 108.611 108.800 -0.070 0.000 2.162 21 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.260 21 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.260 21 G C 0.480 175.256 174.900 -0.206 0.000 0.976 21 G CA 0.413 45.443 45.100 -0.116 0.000 0.655 21 G HN 0.862 nan 8.290 nan 0.000 0.533 22 L N 0.478 121.603 121.223 -0.163 0.000 2.700 22 L HA 0.248 4.586 4.340 -0.003 0.000 0.234 22 L C 1.533 178.185 176.870 -0.363 0.000 1.156 22 L CA 0.606 55.361 54.840 -0.143 0.000 0.946 22 L CB -0.005 42.124 42.059 0.117 0.000 1.216 22 L HN 0.415 nan 8.230 nan 0.000 0.493 23 N N -0.897 117.527 118.700 -0.459 0.000 2.238 23 N HA 0.082 4.820 4.740 -0.003 0.000 0.235 23 N C 0.723 175.970 175.510 -0.439 0.000 1.209 23 N CA 0.174 52.991 53.050 -0.388 0.000 0.879 23 N CB 0.739 39.081 38.487 -0.242 0.000 1.136 23 N HN 0.010 nan 8.380 nan 0.000 0.517 24 G N -0.001 108.440 108.800 -0.600 0.000 4.238 24 G HA2 0.280 4.238 3.960 -0.003 0.000 0.292 24 G HA3 0.280 4.238 3.960 -0.003 0.000 0.292 24 G C -0.819 173.901 174.900 -0.299 0.000 1.036 24 G CA -0.410 44.467 45.100 -0.371 0.000 0.812 24 G HN 0.037 nan 8.290 nan 0.000 0.489 25 F N 1.322 121.242 119.950 -0.050 0.000 2.563 25 F HA 0.475 5.001 4.527 -0.003 0.000 0.363 25 F C 1.137 176.994 175.800 0.095 0.000 1.123 25 F CA -0.126 57.909 58.000 0.059 0.000 1.307 25 F CB 1.191 40.288 39.000 0.161 0.000 1.115 25 F HN 0.077 nan 8.300 nan 0.000 0.592 26 G N 1.179 110.159 108.800 0.300 0.000 2.544 26 G HA2 0.575 4.533 3.960 -0.003 0.000 0.313 26 G HA3 0.575 4.533 3.960 -0.003 0.000 0.313 26 G C -1.266 173.752 174.900 0.197 0.000 1.316 26 G CA -0.504 44.719 45.100 0.205 0.000 0.944 26 G HN 0.605 nan 8.290 nan 0.000 0.489 27 S N -0.680 115.132 115.700 0.187 0.000 2.627 27 S HA 0.786 5.254 4.470 -0.003 0.000 0.283 27 S C -0.100 174.552 174.600 0.086 0.000 1.127 27 S CA -0.634 57.650 58.200 0.140 0.000 0.863 27 S CB 2.007 65.307 63.200 0.166 0.000 1.121 27 S HN 1.206 nan 8.310 nan 0.000 0.479 28 V N -0.041 119.901 119.914 0.048 0.000 3.113 28 V HA 0.583 4.702 4.120 -0.003 0.000 0.316 28 V C 0.875 176.964 176.094 -0.009 0.000 1.125 28 V CA -0.980 61.333 62.300 0.021 0.000 1.026 28 V CB 0.683 32.515 31.823 0.016 0.000 1.080 28 V HN 0.865 nan 8.190 nan 0.000 0.444 29 L N 0.805 122.012 121.223 -0.027 0.000 2.127 29 L HA -0.086 4.253 4.340 -0.003 0.000 0.211 29 L C 2.946 179.788 176.870 -0.048 0.000 1.089 29 L CA 2.201 57.007 54.840 -0.057 0.000 0.757 29 L CB -1.070 40.953 42.059 -0.060 0.000 0.899 29 L HN 1.010 nan 8.230 nan 0.000 0.434 30 N N -0.414 118.268 118.700 -0.029 0.000 2.573 30 N HA -0.178 4.561 4.740 -0.003 0.000 0.187 30 N C 1.431 176.927 175.510 -0.024 0.000 1.107 30 N CA 1.381 54.416 53.050 -0.026 0.000 0.918 30 N CB -0.511 37.966 38.487 -0.017 0.000 0.966 30 N HN 0.364 nan 8.380 nan 0.000 0.448 31 D N -0.129 120.258 120.400 -0.021 0.000 2.269 31 D HA 0.068 4.707 4.640 -0.003 0.000 0.208 31 D C 0.648 176.926 176.300 -0.036 0.000 0.963 31 D CA 0.134 54.122 54.000 -0.020 0.000 0.864 31 D CB -0.011 40.786 40.800 -0.005 0.000 0.936 31 D HN 0.556 nan 8.370 nan 0.000 0.505 32 L N 0.105 121.298 121.223 -0.051 0.000 2.464 32 L HA 0.209 4.548 4.340 -0.003 0.000 0.264 32 L C 0.994 177.837 176.870 -0.046 0.000 1.199 32 L CA 0.178 54.983 54.840 -0.059 0.000 0.818 32 L CB 0.733 42.739 42.059 -0.088 0.000 1.102 32 L HN -0.233 nan 8.230 nan 0.000 0.473 33 T N -0.336 114.193 114.554 -0.041 0.000 2.883 33 T HA 0.282 4.631 4.350 -0.003 0.000 0.284 33 T C -0.317 174.365 174.700 -0.029 0.000 1.041 33 T CA -0.526 61.553 62.100 -0.035 0.000 1.007 33 T CB 0.951 69.796 68.868 -0.038 0.000 1.220 33 T HN 0.703 nan 8.240 nan 0.000 0.552 34 N N 0.991 119.675 118.700 -0.026 0.000 2.696 34 N HA -0.159 4.579 4.740 -0.003 0.000 0.256 34 N C 0.630 176.130 175.510 -0.018 0.000 1.031 34 N CA 1.410 54.447 53.050 -0.021 0.000 0.730 34 N CB -1.525 36.950 38.487 -0.020 0.000 0.894 34 N HN 1.228 nan 8.380 nan 0.000 0.544 35 G N -1.547 107.240 108.800 -0.022 0.000 2.221 35 G HA2 0.103 4.061 3.960 -0.003 0.000 0.265 35 G HA3 0.103 4.061 3.960 -0.003 0.000 0.265 35 G C 1.065 175.947 174.900 -0.030 0.000 1.041 35 G CA 1.001 46.088 45.100 -0.022 0.000 0.807 35 G HN 1.785 nan 8.290 nan 0.000 0.502 36 G N -1.904 106.872 108.800 -0.041 0.000 2.136 36 G HA2 0.004 3.962 3.960 -0.003 0.000 0.242 36 G HA3 0.004 3.962 3.960 -0.003 0.000 0.242 36 G C 1.136 175.996 174.900 -0.068 0.000 0.989 36 G CA 1.722 46.781 45.100 -0.069 0.000 0.682 36 G HN 2.302 nan 8.290 nan 0.000 0.522 37 T N -3.514 111.034 114.554 -0.009 0.000 2.975 37 T HA 0.470 4.818 4.350 -0.003 0.000 0.257 37 T C 0.600 175.386 174.700 0.142 0.000 1.003 37 T CA 0.867 63.014 62.100 0.079 0.000 0.932 37 T CB 0.775 69.683 68.868 0.066 0.000 1.087 37 T HN 0.476 nan 8.240 nan 0.000 0.512 38 K N 0.859 121.288 120.400 0.048 0.000 2.426 38 K HA 0.620 4.938 4.320 -0.003 0.000 0.254 38 K C -1.986 174.598 176.600 -0.026 0.000 0.936 38 K CA -1.089 55.206 56.287 0.013 0.000 0.801 38 K CB 1.853 34.333 32.500 -0.034 0.000 1.139 38 K HN 0.156 nan 8.250 nan 0.000 0.424 39 L N 2.980 124.159 121.223 -0.073 0.000 2.341 39 L HA 0.509 4.848 4.340 -0.003 0.000 0.278 39 L C -1.252 175.515 176.870 -0.172 0.000 1.005 39 L CA 0.160 54.922 54.840 -0.129 0.000 0.818 39 L CB 2.140 44.077 42.059 -0.202 0.000 1.259 39 L HN 0.593 nan 8.230 nan 0.000 0.418 40 T N 6.285 120.765 114.554 -0.124 0.000 2.809 40 T HA 0.578 4.926 4.350 -0.003 0.000 0.284 40 T C -0.495 174.131 174.700 -0.123 0.000 0.992 40 T CA -0.292 61.732 62.100 -0.125 0.000 0.957 40 T CB 0.898 69.707 68.868 -0.097 0.000 0.942 40 T HN 0.285 nan 8.240 nan 0.000 0.439 41 I N 3.417 123.891 120.570 -0.161 0.000 2.354 41 I HA 0.311 4.479 4.170 -0.003 0.000 0.292 41 I C 0.541 176.541 176.117 -0.196 0.000 0.989 41 I CA -0.576 60.583 61.300 -0.235 0.000 1.188 41 I CB 1.265 38.972 38.000 -0.488 0.000 1.342 41 I HN 0.533 nan 8.210 nan 0.000 0.457 42 T N 5.904 120.373 114.554 -0.142 0.000 2.753 42 T HA 0.379 4.728 4.350 -0.003 0.000 0.297 42 T C 0.303 174.966 174.700 -0.061 0.000 0.981 42 T CA -0.354 61.696 62.100 -0.083 0.000 0.956 42 T CB 1.135 69.974 68.868 -0.049 0.000 0.936 42 T HN 0.215 nan 8.240 nan 0.000 0.463 43 V N 4.787 124.681 119.914 -0.033 0.000 2.715 43 V HA 0.296 4.414 4.120 -0.003 0.000 0.299 43 V C 1.066 177.191 176.094 0.053 0.000 1.054 43 V CA -0.439 61.881 62.300 0.033 0.000 1.077 43 V CB 0.982 32.856 31.823 0.086 0.000 0.972 43 V HN 1.029 nan 8.190 nan 0.000 0.484 44 T N 1.695 116.295 114.554 0.076 0.000 2.767 44 T HA 0.721 5.069 4.350 -0.003 0.000 0.284 44 T C 0.221 174.958 174.700 0.062 0.000 0.973 44 T CA 0.210 62.345 62.100 0.058 0.000 0.996 44 T CB 1.089 69.990 68.868 0.055 0.000 0.927 44 T HN 1.830 nan 8.240 nan 0.000 0.456 45 G N 3.188 112.010 108.800 0.036 0.000 2.757 45 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.638 45 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.638 45 G C -0.971 173.945 174.900 0.026 0.000 1.344 45 G CA -0.925 44.186 45.100 0.019 0.000 0.855 45 G HN 1.035 nan 8.290 nan 0.000 0.537 46 N N 0.985 119.668 118.700 -0.028 0.000 2.469 46 N HA 0.516 5.255 4.740 -0.003 0.000 0.253 46 N C -0.559 175.054 175.510 0.172 0.000 0.970 46 N CA -0.732 52.284 53.050 -0.057 0.000 0.940 46 N CB 1.372 39.524 38.487 -0.558 0.000 1.128 46 N HN 0.347 nan 8.380 nan 0.000 0.503 47 K N 2.981 123.606 120.400 0.375 0.000 2.307 47 K HA 0.428 4.747 4.320 -0.003 0.000 0.263 47 K C -2.556 174.259 176.600 0.357 0.000 0.973 47 K CA -2.110 54.361 56.287 0.306 0.000 0.846 47 K CB 1.755 34.391 32.500 0.227 0.000 1.100 47 K HN 0.364 nan 8.250 nan 0.000 0.438 48 P HA 0.245 nan 4.420 nan 0.000 0.274 48 P C 0.333 177.683 177.300 0.084 0.000 1.231 48 P CA -0.238 62.958 63.100 0.159 0.000 0.790 48 P CB 1.144 32.938 31.700 0.156 0.000 0.951 49 I N 0.817 121.405 120.570 0.029 0.000 2.899 49 I HA 0.123 4.291 4.170 -0.003 0.000 0.257 49 I C 0.667 176.853 176.117 0.116 0.000 1.115 49 I CA 0.633 61.981 61.300 0.081 0.000 1.451 49 I CB 0.150 38.202 38.000 0.086 0.000 1.251 49 I HN 0.180 nan 8.210 nan 0.000 0.456 50 L N 1.314 122.629 121.223 0.153 0.000 2.470 50 L HA 0.568 4.907 4.340 -0.003 0.000 0.268 50 L C -1.499 175.566 176.870 0.325 0.000 0.964 50 L CA -0.293 54.711 54.840 0.272 0.000 0.839 50 L CB 1.698 43.992 42.059 0.392 0.000 1.276 50 L HN -0.074 nan 8.230 nan 0.000 0.403 51 L N 4.317 125.717 121.223 0.294 0.000 2.346 51 L HA 0.955 5.293 4.340 -0.003 0.000 0.274 51 L C 0.243 177.353 176.870 0.401 0.000 1.007 51 L CA -0.654 54.370 54.840 0.306 0.000 0.818 51 L CB 2.049 44.180 42.059 0.119 0.000 1.284 51 L HN 0.779 nan 8.230 nan 0.000 0.424 52 G N 1.765 110.686 108.800 0.201 0.000 2.563 52 G HA2 0.833 4.791 3.960 -0.003 0.000 0.302 52 G HA3 0.833 4.791 3.960 -0.003 0.000 0.302 52 G C -1.545 173.259 174.900 -0.160 0.000 1.301 52 G CA -0.614 44.138 45.100 -0.580 0.000 0.965 52 G HN 0.706 nan 8.290 nan 0.000 0.480 53 R N -0.786 119.562 120.500 -0.252 0.000 2.663 53 R HA 0.624 4.962 4.340 -0.003 0.000 0.267 53 R C -0.587 175.595 176.300 -0.197 0.000 1.038 53 R CA -0.850 55.154 56.100 -0.160 0.000 0.886 53 R CB 0.816 30.884 30.300 -0.386 0.000 1.249 53 R HN 0.628 nan 8.270 nan 0.000 0.463 54 T N -0.275 114.088 114.554 -0.319 0.000 2.901 54 T HA 0.077 4.425 4.350 -0.003 0.000 0.301 54 T C 0.870 175.325 174.700 -0.409 0.000 1.012 54 T CA -0.797 60.946 62.100 -0.595 0.000 1.135 54 T CB 1.590 70.075 68.868 -0.639 0.000 0.936 54 T HN 0.522 nan 8.240 nan 0.000 0.539 55 K N 0.880 121.051 120.400 -0.381 0.000 2.228 55 K HA 0.126 4.444 4.320 -0.003 0.000 0.202 55 K C 1.119 177.565 176.600 -0.255 0.000 1.051 55 K CA 1.009 57.119 56.287 -0.295 0.000 0.960 55 K CB -0.233 32.130 32.500 -0.228 0.000 0.743 55 K HN 0.987 nan 8.250 nan 0.000 0.458 56 E N -2.573 117.468 120.200 -0.266 0.000 2.437 56 E HA 0.707 5.056 4.350 -0.003 0.000 0.280 56 E C -0.851 175.610 176.600 -0.232 0.000 1.044 56 E CA -0.739 55.535 56.400 -0.210 0.000 0.826 56 E CB 0.849 30.447 29.700 -0.171 0.000 1.358 56 E HN 0.264 nan 8.360 nan 0.000 0.459 57 A N -0.142 122.567 122.820 -0.184 0.000 2.406 57 A HA 0.699 5.017 4.320 -0.003 0.000 0.243 57 A C 0.454 177.927 177.584 -0.184 0.000 1.082 57 A CA 0.298 52.226 52.037 -0.182 0.000 0.786 57 A CB -0.470 18.448 19.000 -0.136 0.000 1.029 57 A HN 1.853 nan 8.150 nan 0.000 0.495 66 V N 0.384 120.373 119.914 0.124 0.000 2.686 66 V HA 0.562 4.680 4.120 -0.003 0.000 0.295 66 V C 0.929 177.119 176.094 0.160 0.000 1.057 66 V CA 0.386 62.758 62.300 0.121 0.000 1.012 66 V CB 1.398 33.252 31.823 0.051 0.000 1.006 66 V HN 0.597 nan 8.190 nan 0.000 0.477 67 D N 2.673 123.120 120.400 0.079 0.000 2.489 67 D HA 0.434 5.072 4.640 -0.003 0.000 0.237 67 D C 1.073 177.503 176.300 0.215 0.000 1.212 67 D CA 0.430 54.433 54.000 0.005 0.000 1.058 67 D CB 0.377 40.900 40.800 -0.462 0.000 1.098 67 D HN 0.895 nan 8.370 nan 0.000 0.509 68 G N 0.258 109.216 108.800 0.263 0.000 2.497 68 G HA2 0.237 4.195 3.960 -0.003 0.000 0.210 68 G HA3 0.237 4.195 3.960 -0.003 0.000 0.210 68 G C 0.652 175.789 174.900 0.395 0.000 1.177 68 G CA 0.066 45.362 45.100 0.327 0.000 0.822 68 G HN 0.552 nan 8.290 nan 0.000 0.550 69 I N 2.800 123.519 120.570 0.248 0.000 2.405 69 I HA 0.311 4.480 4.170 -0.003 0.000 0.280 69 I C -2.666 173.481 176.117 0.050 0.000 1.027 69 I CA -2.311 59.055 61.300 0.111 0.000 1.161 69 I CB 1.719 39.765 38.000 0.076 0.000 1.300 69 I HN 0.002 nan 8.210 nan 0.000 0.463 70 P HA 0.378 nan 4.420 nan 0.000 0.290 70 P C -0.912 176.404 177.300 0.027 0.000 1.276 70 P CA -0.085 62.905 63.100 -0.184 0.000 0.808 70 P CB 0.953 32.470 31.700 -0.305 0.000 0.966 71 H N 1.288 120.278 119.070 -0.134 0.000 2.573 71 H HA 0.585 5.139 4.556 -0.003 0.000 0.351 71 H C -0.204 174.920 175.328 -0.341 0.000 1.163 71 H CA -1.050 54.926 56.048 -0.121 0.000 1.205 71 H CB 1.816 31.594 29.762 0.027 0.000 1.605 71 H HN 0.250 nan 8.280 nan 0.000 0.525 72 I N 1.694 122.093 120.570 -0.285 0.000 2.436 72 I HA 0.522 4.691 4.170 -0.003 0.000 0.289 72 I C -0.592 175.127 176.117 -0.664 0.000 1.010 72 I CA -0.366 60.578 61.300 -0.594 0.000 1.098 72 I CB 1.690 39.299 38.000 -0.653 0.000 1.266 72 I HN 0.586 nan 8.210 nan 0.000 0.434 73 A N 5.681 128.019 122.820 -0.804 0.000 2.527 73 A HA 0.925 5.244 4.320 -0.003 0.000 0.293 73 A C -1.620 175.408 177.584 -0.927 0.000 1.117 73 A CA -0.398 51.212 52.037 -0.712 0.000 0.723 73 A CB 1.350 20.144 19.000 -0.344 0.000 1.313 73 A HN 0.475 nan 8.150 nan 0.000 0.411 74 F N -0.079 119.742 119.950 -0.216 0.000 2.588 74 F HA 0.746 5.271 4.527 -0.003 0.000 0.314 74 F C 0.636 176.338 175.800 -0.164 0.000 1.069 74 F CA -0.102 57.766 58.000 -0.219 0.000 0.931 74 F CB 2.854 41.675 39.000 -0.298 0.000 1.260 74 F HN 0.714 nan 8.300 nan 0.000 0.465 75 T N -1.975 112.611 114.554 0.053 0.000 2.896 75 T HA 0.626 4.974 4.350 -0.003 0.000 0.297 75 T C -1.074 173.638 174.700 0.020 0.000 1.108 75 T CA -0.974 61.131 62.100 0.010 0.000 1.004 75 T CB 2.154 71.005 68.868 -0.027 0.000 1.159 75 T HN 0.501 nan 8.240 nan 0.000 0.499 76 D N -0.095 120.306 120.400 0.001 0.000 2.511 76 D HA 0.187 4.825 4.640 -0.003 0.000 0.276 76 D C 1.119 177.434 176.300 0.025 0.000 1.220 76 D CA -0.972 53.041 54.000 0.020 0.000 1.077 76 D CB 0.007 40.793 40.800 -0.024 0.000 1.126 76 D HN 0.701 nan 8.370 nan 0.000 0.583 77 Y N -1.999 118.313 120.300 0.020 0.000 2.561 77 Y HA 0.243 4.791 4.550 -0.003 0.000 0.291 77 Y C 1.123 177.028 175.900 0.007 0.000 1.141 77 Y CA 0.520 58.627 58.100 0.011 0.000 1.303 77 Y CB -0.362 38.109 38.460 0.018 0.000 1.015 77 Y HN 0.326 nan 8.280 nan 0.000 0.547 78 E N 0.501 120.427 120.200 -0.455 0.000 2.479 78 E HA 0.185 4.534 4.350 -0.003 0.000 0.193 78 E C 1.413 177.925 176.600 -0.146 0.000 1.049 78 E CA 0.351 56.550 56.400 -0.335 0.000 0.870 78 E CB 0.027 29.464 29.700 -0.439 0.000 0.944 78 E HN 0.735 nan 8.360 nan 0.000 0.492 79 G N 1.377 110.120 108.800 -0.095 0.000 2.159 79 G HA2 -0.323 3.636 3.960 -0.003 0.000 0.256 79 G HA3 -0.323 3.636 3.960 -0.003 0.000 0.256 79 G C 0.310 175.174 174.900 -0.061 0.000 0.977 79 G CA 0.180 45.245 45.100 -0.058 0.000 0.652 79 G HN 0.448 nan 8.290 nan 0.000 0.531 80 A N 0.243 123.016 122.820 -0.078 0.000 2.304 80 A HA 0.824 5.142 4.320 -0.003 0.000 0.301 80 A C 0.939 178.499 177.584 -0.040 0.000 1.132 80 A CA 0.791 52.792 52.037 -0.059 0.000 0.819 80 A CB 0.661 19.619 19.000 -0.072 0.000 1.094 80 A HN 1.933 nan 8.150 nan 0.000 0.492 81 S N 0.509 116.191 115.700 -0.031 0.000 2.579 81 S HA 0.438 4.907 4.470 -0.003 0.000 0.275 81 S C -0.217 174.381 174.600 -0.004 0.000 1.345 81 S CA -0.413 57.776 58.200 -0.019 0.000 1.031 81 S CB 0.754 63.940 63.200 -0.024 0.000 0.892 81 S HN 0.854 nan 8.310 nan 0.000 0.529 82 V N 1.707 121.632 119.914 0.018 0.000 2.444 82 V HA 0.695 4.813 4.120 -0.003 0.000 0.294 82 V C 0.347 176.451 176.094 0.016 0.000 1.022 82 V CA -0.292 62.018 62.300 0.017 0.000 0.850 82 V CB 0.924 32.745 31.823 -0.003 0.000 0.992 82 V HN 1.139 nan 8.190 nan 0.000 0.426 83 E N 4.202 124.392 120.200 -0.016 0.000 2.174 83 E HA 0.637 4.985 4.350 -0.003 0.000 0.282 83 E C -0.812 175.720 176.600 -0.113 0.000 0.992 83 E CA -0.700 55.669 56.400 -0.052 0.000 0.803 83 E CB 1.741 31.402 29.700 -0.066 0.000 1.090 83 E HN 0.659 nan 8.360 nan 0.000 0.396 84 L N 2.988 124.138 121.223 -0.121 0.000 2.281 84 L HA 0.513 4.851 4.340 -0.003 0.000 0.285 84 L C 0.025 176.758 176.870 -0.229 0.000 1.074 84 L CA -0.002 54.733 54.840 -0.175 0.000 0.817 84 L CB 0.727 42.707 42.059 -0.131 0.000 1.168 84 L HN 0.675 nan 8.230 nan 0.000 0.434 85 R N 3.692 123.971 120.500 -0.368 0.000 2.795 85 R HA 0.421 4.760 4.340 -0.003 0.000 0.275 85 R C -0.734 175.434 176.300 -0.220 0.000 0.981 85 R CA -0.958 54.933 56.100 -0.348 0.000 0.917 85 R CB 1.594 31.581 30.300 -0.521 0.000 1.202 85 R HN 0.647 nan 8.270 nan 0.000 0.469 86 N N 2.624 121.317 118.700 -0.011 0.000 2.525 86 N HA 0.193 4.931 4.740 -0.003 0.000 0.271 86 N C -2.292 173.368 175.510 0.249 0.000 1.194 86 N CA -1.053 52.082 53.050 0.142 0.000 0.964 86 N CB 0.725 39.294 38.487 0.137 0.000 1.126 86 N HN 0.225 nan 8.380 nan 0.000 0.452 87 P HA 0.108 nan 4.420 nan 0.000 0.281 87 P C -0.997 176.388 177.300 0.142 0.000 1.249 87 P CA -0.294 62.968 63.100 0.270 0.000 0.810 87 P CB 0.769 32.561 31.700 0.154 0.000 1.008 88 D N 0.976 121.435 120.400 0.098 0.000 2.449 88 D HA 0.126 4.765 4.640 -0.003 0.000 0.236 88 D C 1.594 177.919 176.300 0.041 0.000 1.149 88 D CA 1.477 55.514 54.000 0.061 0.000 0.878 88 D CB -0.109 40.714 40.800 0.039 0.000 1.198 88 D HN 0.722 nan 8.370 nan 0.000 0.446 89 G N 1.405 110.226 108.800 0.035 0.000 2.168 89 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.257 89 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.257 89 G C 0.043 174.958 174.900 0.025 0.000 0.997 89 G CA 0.222 45.336 45.100 0.024 0.000 0.708 89 G HN 0.496 nan 8.290 nan 0.000 0.520 90 E N 0.619 120.842 120.200 0.038 0.000 2.171 90 E HA 0.599 4.947 4.350 -0.003 0.000 0.271 90 E C 0.303 176.926 176.600 0.038 0.000 0.916 90 E CA 0.228 56.649 56.400 0.035 0.000 0.774 90 E CB 1.852 31.579 29.700 0.045 0.000 1.128 90 E HN 0.523 nan 8.360 nan 0.000 0.403 91 T N -1.404 113.165 114.554 0.025 0.000 2.906 91 T HA 0.416 4.764 4.350 -0.003 0.000 0.295 91 T C 0.112 174.821 174.700 0.016 0.000 1.061 91 T CA -0.800 61.313 62.100 0.022 0.000 1.000 91 T CB 1.572 70.447 68.868 0.012 0.000 1.103 91 T HN 0.553 nan 8.240 nan 0.000 0.486 92 E N -0.316 119.893 120.200 0.015 0.000 3.070 92 E HA -0.209 4.139 4.350 -0.003 0.000 0.285 92 E C 0.327 176.924 176.600 -0.005 0.000 0.972 92 E CA 0.831 57.237 56.400 0.010 0.000 0.915 92 E CB -1.279 28.428 29.700 0.012 0.000 1.466 92 E HN 0.776 nan 8.360 nan 0.000 0.432 93 K N -0.752 119.636 120.400 -0.020 0.000 2.481 93 K HA 0.188 4.506 4.320 -0.003 0.000 0.210 93 K C 0.957 177.483 176.600 -0.123 0.000 1.161 93 K CA 0.378 56.641 56.287 -0.040 0.000 1.023 93 K CB 1.302 33.795 32.500 -0.010 0.000 0.971 93 K HN 0.207 nan 8.250 nan 0.000 0.577 94 G N 2.593 111.265 108.800 -0.213 0.000 2.305 94 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.287 94 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.287 94 G C -0.182 174.421 174.900 -0.495 0.000 1.036 94 G CA 0.217 44.899 45.100 -0.695 0.000 0.887 94 G HN 0.120 nan 8.290 nan 0.000 0.505 95 L N -0.356 120.836 121.223 -0.052 0.000 2.343 95 L HA 0.801 5.139 4.340 -0.003 0.000 0.275 95 L C 0.634 177.694 176.870 0.315 0.000 1.056 95 L CA -0.100 54.810 54.840 0.117 0.000 0.804 95 L CB 1.729 43.852 42.059 0.106 0.000 1.203 95 L HN 0.480 nan 8.230 nan 0.000 0.440 96 A N 2.090 125.092 122.820 0.303 0.000 2.602 96 A HA 0.836 5.155 4.320 -0.003 0.000 0.290 96 A C -1.818 175.908 177.584 0.237 0.000 1.114 96 A CA -0.458 51.738 52.037 0.265 0.000 0.683 96 A CB 1.757 20.899 19.000 0.236 0.000 1.281 96 A HN 0.675 nan 8.150 nan 0.000 0.416 97 Y N -1.909 118.435 120.300 0.073 0.000 2.625 97 Y HA 0.853 5.402 4.550 -0.003 0.000 0.338 97 Y C -1.080 174.850 175.900 0.049 0.000 1.123 97 Y CA -1.821 56.263 58.100 -0.027 0.000 1.046 97 Y CB 1.103 39.517 38.460 -0.076 0.000 1.299 97 Y HN 1.172 nan 8.280 nan 0.000 0.464 98 F N -0.770 119.190 119.950 0.016 0.000 2.613 98 F HA 0.865 5.390 4.527 -0.003 0.000 0.310 98 F C -2.112 173.721 175.800 0.055 0.000 1.085 98 F CA -1.615 56.321 58.000 -0.106 0.000 0.945 98 F CB 1.504 40.357 39.000 -0.246 0.000 1.298 98 F HN 0.419 nan 8.300 nan 0.000 0.455 99 V N 3.672 123.713 119.914 0.212 0.000 2.495 99 V HA 0.759 4.877 4.120 -0.003 0.000 0.298 99 V C -0.361 175.832 176.094 0.166 0.000 1.031 99 V CA -0.709 61.672 62.300 0.135 0.000 0.871 99 V CB 1.603 33.501 31.823 0.125 0.000 0.988 99 V HN 0.954 nan 8.190 nan 0.000 0.432 100 L N 3.332 124.641 121.223 0.144 0.000 2.469 100 L HA 0.849 5.187 4.340 -0.003 0.000 0.256 100 L C -2.969 173.973 176.870 0.119 0.000 1.006 100 L CA -2.061 52.864 54.840 0.141 0.000 0.832 100 L CB 2.765 44.944 42.059 0.200 0.000 1.421 100 L HN 0.342 nan 8.230 nan 0.000 0.410 101 P HA 0.330 nan 4.420 nan 0.000 0.276 101 P C -1.237 176.240 177.300 0.295 0.000 1.244 101 P CA -0.367 62.819 63.100 0.143 0.000 0.801 101 P CB 1.274 33.008 31.700 0.057 0.000 1.006 102 M N 0.442 120.189 119.600 0.246 0.000 2.591 102 M HA 0.714 5.192 4.480 -0.003 0.000 0.306 102 M C -0.511 175.894 176.300 0.176 0.000 1.190 102 M CA -0.742 54.691 55.300 0.222 0.000 0.889 102 M CB 3.022 35.726 32.600 0.173 0.000 1.728 102 M HN 0.184 nan 8.290 nan 0.000 0.458 103 K N 0.065 120.473 120.400 0.014 0.000 2.433 103 K HA 0.687 5.005 4.320 -0.003 0.000 0.252 103 K C -1.216 175.406 176.600 0.037 0.000 1.015 103 K CA -1.031 55.236 56.287 -0.033 0.000 0.860 103 K CB 1.187 33.476 32.500 -0.351 0.000 1.359 103 K HN 0.818 nan 8.250 nan 0.000 0.452 104 N N -0.305 118.431 118.700 0.060 0.000 2.593 104 N HA 0.247 4.985 4.740 -0.003 0.000 0.304 104 N C 0.645 176.164 175.510 0.015 0.000 1.296 104 N CA -0.279 52.823 53.050 0.086 0.000 0.950 104 N CB -0.001 38.560 38.487 0.122 0.000 1.127 104 N HN 0.640 nan 8.380 nan 0.000 0.587 105 A N -1.657 121.177 122.820 0.024 0.000 2.066 105 A HA 0.035 4.354 4.320 -0.003 0.000 0.218 105 A C 1.963 179.541 177.584 -0.010 0.000 1.157 105 A CA 1.762 53.795 52.037 -0.006 0.000 0.670 105 A CB -1.601 17.400 19.000 0.001 0.000 0.804 105 A HN 0.856 nan 8.150 nan 0.000 0.453 106 E N -1.366 118.837 120.200 0.005 0.000 2.502 106 E HA 0.316 4.664 4.350 -0.003 0.000 0.194 106 E C 1.589 178.190 176.600 0.001 0.000 1.062 106 E CA 1.075 57.479 56.400 0.006 0.000 0.867 106 E CB -1.216 28.496 29.700 0.019 0.000 0.888 106 E HN 1.872 nan 8.360 nan 0.000 0.510 107 G N -0.272 108.516 108.800 -0.020 0.000 2.157 107 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.248 107 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.248 107 G C 0.712 175.623 174.900 0.018 0.000 0.979 107 G CA 0.431 45.508 45.100 -0.038 0.000 0.650 107 G HN 0.707 nan 8.290 nan 0.000 0.529 108 T N 1.024 115.602 114.554 0.040 0.000 2.851 108 T HA 0.395 4.743 4.350 -0.003 0.000 0.298 108 T C 0.548 175.315 174.700 0.112 0.000 0.977 108 T CA 0.173 62.321 62.100 0.080 0.000 1.126 108 T CB 1.574 70.485 68.868 0.072 0.000 0.916 108 T HN 0.439 nan 8.240 nan 0.000 0.529 109 K N 2.539 123.036 120.400 0.162 0.000 2.379 109 K HA 0.215 4.533 4.320 -0.003 0.000 0.284 109 K C 0.785 177.469 176.600 0.139 0.000 1.044 109 K CA -0.292 56.113 56.287 0.197 0.000 0.974 109 K CB 0.284 32.904 32.500 0.200 0.000 0.962 109 K HN 0.510 nan 8.250 nan 0.000 0.474 110 V N 0.583 120.579 119.914 0.137 0.000 3.432 110 V HA 0.491 4.609 4.120 -0.003 0.000 0.298 110 V C 0.483 176.617 176.094 0.066 0.000 1.464 110 V CA 0.387 62.779 62.300 0.154 0.000 1.046 110 V CB -0.081 31.906 31.823 0.273 0.000 0.887 110 V HN 0.939 nan 8.190 nan 0.000 0.441 111 G N 0.614 109.411 108.800 -0.006 0.000 2.368 111 G HA2 0.454 4.412 3.960 -0.003 0.000 0.269 111 G HA3 0.454 4.412 3.960 -0.003 0.000 0.269 111 G C -0.826 174.018 174.900 -0.094 0.000 1.291 111 G CA 0.139 45.177 45.100 -0.103 0.000 0.903 111 G HN 1.297 nan 8.290 nan 0.000 0.483 112 S N -1.790 113.820 115.700 -0.149 0.000 2.595 112 S HA 0.829 5.298 4.470 -0.003 0.000 0.281 112 S C -1.270 173.252 174.600 -0.131 0.000 1.117 112 S CA -0.656 57.496 58.200 -0.079 0.000 0.873 112 S CB 2.071 65.251 63.200 -0.034 0.000 1.108 112 S HN 1.467 nan 8.310 nan 0.000 0.477 113 V N 1.513 121.400 119.914 -0.045 0.000 2.540 113 V HA 0.593 4.711 4.120 -0.003 0.000 0.302 113 V C -0.373 175.684 176.094 -0.061 0.000 1.035 113 V CA -0.666 61.603 62.300 -0.051 0.000 0.873 113 V CB 1.752 33.629 31.823 0.091 0.000 0.992 113 V HN 0.990 nan 8.190 nan 0.000 0.428 114 K N 3.719 124.049 120.400 -0.117 0.000 2.206 114 K HA 0.736 5.054 4.320 -0.003 0.000 0.264 114 K C -1.473 174.977 176.600 -0.251 0.000 0.967 114 K CA -0.458 55.736 56.287 -0.154 0.000 0.844 114 K CB 1.881 34.301 32.500 -0.133 0.000 1.099 114 K HN 0.479 nan 8.250 nan 0.000 0.441 115 V N 4.081 123.691 119.914 -0.506 0.000 2.398 115 V HA 0.240 4.358 4.120 -0.003 0.000 0.286 115 V C -0.561 175.292 176.094 -0.401 0.000 1.026 115 V CA -0.970 60.994 62.300 -0.560 0.000 0.868 115 V CB 1.369 32.539 31.823 -1.088 0.000 0.982 115 V HN 0.829 nan 8.190 nan 0.000 0.443 116 N N 2.768 121.363 118.700 -0.175 0.000 2.438 116 N HA 0.766 5.504 4.740 -0.003 0.000 0.282 116 N C -0.258 175.251 175.510 -0.002 0.000 1.037 116 N CA -0.086 52.935 53.050 -0.049 0.000 0.942 116 N CB 1.765 40.233 38.487 -0.032 0.000 1.136 116 N HN 0.928 nan 8.380 nan 0.000 0.481 117 A N 1.088 123.949 122.820 0.068 0.000 2.552 117 A HA 0.851 5.169 4.320 -0.003 0.000 0.288 117 A C -1.052 176.602 177.584 0.116 0.000 1.193 117 A CA -0.602 51.490 52.037 0.092 0.000 0.713 117 A CB 1.434 20.518 19.000 0.140 0.000 1.305 117 A HN 0.481 nan 8.150 nan 0.000 0.424 118 S N -0.864 114.876 115.700 0.066 0.000 2.549 118 S HA 0.802 5.270 4.470 -0.003 0.000 0.280 118 S C -1.499 173.087 174.600 -0.023 0.000 1.109 118 S CA -0.337 57.889 58.200 0.043 0.000 0.905 118 S CB 1.408 64.687 63.200 0.132 0.000 1.081 118 S HN 1.104 nan 8.310 nan 0.000 0.477 119 Y N -0.944 119.323 120.300 -0.054 0.000 2.615 119 Y HA 0.940 5.488 4.550 -0.003 0.000 0.341 119 Y C -0.825 175.025 175.900 -0.084 0.000 1.089 119 Y CA -1.406 56.597 58.100 -0.162 0.000 1.049 119 Y CB 0.889 39.289 38.460 -0.101 0.000 1.296 119 Y HN 0.857 nan 8.280 nan 0.000 0.470 120 A N 0.476 123.259 122.820 -0.062 0.000 2.604 120 A HA 0.798 5.116 4.320 -0.003 0.000 0.295 120 A C -1.080 176.529 177.584 0.041 0.000 1.067 120 A CA -0.391 51.664 52.037 0.030 0.000 0.683 120 A CB 1.214 20.222 19.000 0.013 0.000 1.281 120 A HN 1.708 nan 8.150 nan 0.000 0.407 121 G N -0.147 108.789 108.800 0.227 0.000 2.544 121 G HA2 0.765 4.723 3.960 -0.003 0.000 0.313 121 G HA3 0.765 4.723 3.960 -0.003 0.000 0.313 121 G C -0.517 174.568 174.900 0.309 0.000 1.316 121 G CA 0.246 45.555 45.100 0.349 0.000 0.944 121 G HN 1.782 nan 8.290 nan 0.000 0.489 122 A N 2.370 125.362 122.820 0.287 0.000 2.330 122 A HA 0.788 5.107 4.320 -0.003 0.000 0.313 122 A C -1.027 176.691 177.584 0.222 0.000 1.124 122 A CA -0.608 51.556 52.037 0.211 0.000 0.774 122 A CB 1.515 20.602 19.000 0.146 0.000 1.198 122 A HN 1.088 nan 8.150 nan 0.000 0.465 123 L N 2.826 124.155 121.223 0.176 0.000 2.381 123 L HA 0.826 5.164 4.340 -0.003 0.000 0.274 123 L C 0.165 177.075 176.870 0.066 0.000 0.988 123 L CA -0.279 54.645 54.840 0.140 0.000 0.824 123 L CB 1.940 44.089 42.059 0.150 0.000 1.263 123 L HN 0.777 nan 8.230 nan 0.000 0.410 124 G N 3.686 112.503 108.800 0.029 0.000 2.400 124 G HA2 0.648 4.606 3.960 -0.003 0.000 0.333 124 G HA3 0.648 4.606 3.960 -0.003 0.000 0.333 124 G C -1.562 173.300 174.900 -0.063 0.000 1.143 124 G CA -0.653 44.436 45.100 -0.019 0.000 0.914 124 G HN 0.730 nan 8.290 nan 0.000 0.480 125 R N 0.608 121.046 120.500 -0.105 0.000 2.621 125 R HA 0.652 4.990 4.340 -0.003 0.000 0.284 125 R C -0.839 175.359 176.300 -0.170 0.000 0.998 125 R CA -0.655 55.331 56.100 -0.191 0.000 0.895 125 R CB 2.055 32.199 30.300 -0.260 0.000 1.195 125 R HN 0.820 nan 8.270 nan 0.000 0.450 126 G N 1.430 110.119 108.800 -0.184 0.000 2.741 126 G HA2 0.511 4.470 3.960 -0.003 0.000 0.293 126 G HA3 0.511 4.470 3.960 -0.003 0.000 0.293 126 G C -0.705 174.102 174.900 -0.154 0.000 1.457 126 G CA -0.569 44.446 45.100 -0.141 0.000 1.098 126 G HN 0.750 nan 8.290 nan 0.000 0.536 127 G N -0.927 107.792 108.800 -0.135 0.000 2.525 127 G HA2 0.619 4.577 3.960 -0.003 0.000 0.287 127 G HA3 0.619 4.577 3.960 -0.003 0.000 0.287 127 G C 1.034 175.888 174.900 -0.076 0.000 1.350 127 G CA 0.311 45.345 45.100 -0.110 0.000 1.039 127 G HN 1.455 nan 8.290 nan 0.000 0.513 128 V N -1.123 118.757 119.914 -0.057 0.000 3.650 128 V HA 0.150 4.269 4.120 -0.003 0.000 0.271 128 V C 2.319 178.392 176.094 -0.036 0.000 1.281 128 V CA 2.066 64.340 62.300 -0.044 0.000 1.120 128 V CB -0.590 31.212 31.823 -0.035 0.000 0.856 128 V HN 0.783 nan 8.190 nan 0.000 0.443 129 T N -4.102 110.430 114.554 -0.036 0.000 3.004 129 T HA 0.174 4.523 4.350 -0.003 0.000 0.243 129 T C 1.298 175.981 174.700 -0.027 0.000 1.020 129 T CA 0.885 62.968 62.100 -0.028 0.000 1.145 129 T CB 0.097 68.951 68.868 -0.023 0.000 0.876 129 T HN 0.537 nan 8.240 nan 0.000 0.449 130 S N -0.258 115.422 115.700 -0.032 0.000 2.690 130 S HA 0.696 5.164 4.470 -0.003 0.000 0.291 130 S C 1.271 175.852 174.600 -0.031 0.000 1.138 130 S CA -0.255 57.928 58.200 -0.029 0.000 1.013 130 S CB 1.184 64.365 63.200 -0.031 0.000 1.053 130 S HN 0.535 nan 8.310 nan 0.000 0.539 131 A N 1.805 124.610 122.820 -0.026 0.000 2.206 131 A HA 0.213 4.531 4.320 -0.003 0.000 0.211 131 A C 0.067 177.633 177.584 -0.029 0.000 1.158 131 A CA 0.461 52.482 52.037 -0.026 0.000 0.761 131 A CB -0.252 18.736 19.000 -0.021 0.000 0.801 131 A HN 0.755 nan 8.150 nan 0.000 0.473 132 D N -0.506 119.876 120.400 -0.030 0.000 2.192 132 D HA 0.518 5.156 4.640 -0.003 0.000 0.246 132 D C 0.384 176.657 176.300 -0.044 0.000 1.042 132 D CA 0.207 54.188 54.000 -0.032 0.000 0.847 132 D CB 1.719 42.504 40.800 -0.025 0.000 1.186 132 D HN 0.178 nan 8.370 nan 0.000 0.461 133 G N 0.713 109.484 108.800 -0.048 0.000 2.795 133 G HA2 0.589 4.547 3.960 -0.003 0.000 0.267 133 G HA3 0.589 4.547 3.960 -0.003 0.000 0.267 133 G C -0.595 174.271 174.900 -0.057 0.000 1.362 133 G CA -0.485 44.576 45.100 -0.065 0.000 1.048 133 G HN 0.360 nan 8.290 nan 0.000 0.547 134 E N -1.472 118.686 120.200 -0.070 0.000 2.317 134 E HA 0.511 4.859 4.350 -0.003 0.000 0.270 134 E C -1.664 174.910 176.600 -0.043 0.000 0.885 134 E CA -0.672 55.692 56.400 -0.060 0.000 0.760 134 E CB 2.866 32.511 29.700 -0.092 0.000 1.227 134 E HN 0.237 nan 8.360 nan 0.000 0.434 135 L N 2.612 123.826 121.223 -0.015 0.000 2.381 135 L HA 0.562 4.900 4.340 -0.003 0.000 0.274 135 L C -1.535 175.364 176.870 0.047 0.000 0.988 135 L CA -0.128 54.721 54.840 0.016 0.000 0.824 135 L CB 1.335 43.410 42.059 0.026 0.000 1.263 135 L HN 0.621 nan 8.230 nan 0.000 0.410 136 M N 2.776 122.422 119.600 0.076 0.000 2.530 136 M HA 0.438 4.916 4.480 -0.003 0.000 0.307 136 M C -0.320 176.105 176.300 0.208 0.000 1.161 136 M CA -0.427 54.965 55.300 0.153 0.000 0.903 136 M CB 2.364 35.017 32.600 0.088 0.000 1.711 136 M HN 0.624 nan 8.290 nan 0.000 0.451 137 S N 2.747 118.607 115.700 0.267 0.000 2.513 137 S HA 0.641 5.109 4.470 -0.003 0.000 0.276 137 S C -0.771 174.008 174.600 0.297 0.000 1.254 137 S CA -0.639 57.711 58.200 0.251 0.000 1.053 137 S CB 0.283 63.610 63.200 0.210 0.000 0.958 137 S HN 0.569 nan 8.310 nan 0.000 0.491 138 L N 5.065 126.460 121.223 0.286 0.000 2.344 138 L HA 0.689 5.028 4.340 -0.003 0.000 0.272 138 L C -0.328 176.737 176.870 0.325 0.000 1.035 138 L CA -0.976 54.006 54.840 0.236 0.000 0.807 138 L CB 1.200 43.436 42.059 0.295 0.000 1.237 138 L HN 0.745 nan 8.230 nan 0.000 0.442 139 F N 0.236 120.348 119.950 0.270 0.000 2.631 139 F HA 0.920 5.445 4.527 -0.003 0.000 0.328 139 F C -0.634 175.290 175.800 0.207 0.000 1.067 139 F CA -1.292 56.854 58.000 0.244 0.000 0.969 139 F CB 1.765 40.874 39.000 0.182 0.000 1.332 139 F HN 0.340 nan 8.300 nan 0.000 0.490 140 A N 1.667 124.746 122.820 0.433 0.000 2.499 140 A HA 0.446 4.764 4.320 -0.003 0.000 0.280 140 A C 0.006 177.838 177.584 0.413 0.000 1.135 140 A CA -0.402 51.814 52.037 0.298 0.000 0.744 140 A CB 0.561 19.708 19.000 0.245 0.000 1.213 140 A HN 0.880 nan 8.150 nan 0.000 0.434 141 E N 2.452 122.878 120.200 0.377 0.000 2.474 141 E HA 0.315 4.663 4.350 -0.003 0.000 0.195 141 E C 0.448 177.117 176.600 0.115 0.000 1.039 141 E CA 0.797 57.377 56.400 0.301 0.000 0.881 141 E CB 0.655 30.527 29.700 0.286 0.000 0.970 141 E HN 0.928 nan 8.360 nan 0.000 0.486 142 G N 0.290 108.918 108.800 -0.287 0.000 2.623 142 G HA2 0.252 4.210 3.960 -0.003 0.000 0.290 142 G HA3 0.252 4.210 3.960 -0.003 0.000 0.290 142 G C 0.118 174.262 174.900 -1.261 0.000 1.437 142 G CA -0.096 44.551 45.100 -0.755 0.000 0.798 142 G HN 0.020 nan 8.290 nan 0.000 0.488 143 S N -0.389 114.685 115.700 -1.044 0.000 2.607 143 S HA -0.071 4.397 4.470 -0.003 0.000 0.224 143 S C 1.612 176.073 174.600 -0.232 0.000 0.969 143 S CA 1.324 59.097 58.200 -0.712 0.000 0.927 143 S CB -0.512 62.466 63.200 -0.370 0.000 0.772 143 S HN 0.831 nan 8.310 nan 0.000 0.533 144 H N 1.139 120.088 119.070 -0.201 0.000 2.547 144 H HA 0.470 5.024 4.556 -0.003 0.000 0.272 144 H C 0.685 175.988 175.328 -0.042 0.000 0.989 144 H CA 0.516 56.508 56.048 -0.095 0.000 1.214 144 H CB -0.568 29.139 29.762 -0.091 0.000 1.389 144 H HN 0.519 nan 8.280 nan 0.000 0.577 145 A N 2.496 125.037 122.820 -0.466 0.000 2.324 145 A HA 0.507 4.826 4.320 -0.003 0.000 0.330 145 A C 0.675 178.207 177.584 -0.087 0.000 1.165 145 A CA -0.898 50.978 52.037 -0.269 0.000 0.813 145 A CB 0.718 19.515 19.000 -0.338 0.000 1.197 145 A HN 0.447 nan 8.150 nan 0.000 0.484 146 I N -1.688 118.814 120.570 -0.113 0.000 2.813 146 I HA 0.310 4.478 4.170 -0.003 0.000 0.287 146 I C -0.356 175.662 176.117 -0.166 0.000 1.196 146 I CA 0.153 61.316 61.300 -0.228 0.000 1.421 146 I CB -0.349 37.324 38.000 -0.544 0.000 1.365 146 I HN 0.694 nan 8.210 nan 0.000 0.591 147 F N 2.640 122.629 119.950 0.065 0.000 2.926 147 F HA -0.260 4.265 4.527 -0.003 0.000 0.288 147 F C 0.328 176.086 175.800 -0.071 0.000 0.756 147 F CA 0.401 58.384 58.000 -0.028 0.000 1.292 147 F CB -3.188 35.853 39.000 0.070 0.000 1.482 147 F HN 0.684 nan 8.300 nan 0.000 0.400 148 Y N 1.498 121.738 120.300 -0.100 0.000 2.721 148 Y HA 0.353 4.901 4.550 -0.003 0.000 0.329 148 Y C 1.322 177.056 175.900 -0.276 0.000 1.211 148 Y CA 1.381 59.302 58.100 -0.298 0.000 1.512 148 Y CB 0.489 38.542 38.460 -0.677 0.000 1.249 148 Y HN 0.498 nan 8.280 nan 0.000 0.549 149 G N 3.193 111.469 108.800 -0.872 0.000 2.284 149 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.216 149 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.216 149 G C 0.924 175.642 174.900 -0.304 0.000 1.009 149 G CA 0.091 44.799 45.100 -0.653 0.000 0.625 149 G HN 1.407 nan 8.290 nan 0.000 0.501 150 G N -0.238 108.444 108.800 -0.197 0.000 3.228 150 G HA2 0.522 4.481 3.960 -0.003 0.000 0.245 150 G HA3 0.522 4.481 3.960 -0.003 0.000 0.245 150 G C 0.396 175.306 174.900 0.017 0.000 1.051 150 G CA 0.168 45.260 45.100 -0.013 0.000 0.809 150 G HN 0.595 nan 8.290 nan 0.000 0.531 151 L N 2.525 123.696 121.223 -0.086 0.000 2.529 151 L HA 0.317 4.655 4.340 -0.003 0.000 0.246 151 L C -2.469 174.285 176.870 -0.194 0.000 1.394 151 L CA -1.700 53.022 54.840 -0.197 0.000 0.906 151 L CB 1.973 44.170 42.059 0.229 0.000 1.170 151 L HN -0.089 nan 8.230 nan 0.000 0.501 152 P HA 0.128 nan 4.420 nan 0.000 0.272 152 P C 0.346 177.643 177.300 -0.004 0.000 1.223 152 P CA 0.004 63.006 63.100 -0.164 0.000 0.784 152 P CB 1.127 32.708 31.700 -0.199 0.000 0.923 153 T N -3.571 111.004 114.554 0.035 0.000 3.399 153 T HA 0.063 4.411 4.350 -0.003 0.000 0.305 153 T C 0.943 175.657 174.700 0.024 0.000 0.983 153 T CA -0.469 61.659 62.100 0.047 0.000 0.967 153 T CB -1.013 67.885 68.868 0.051 0.000 1.186 153 T HN 0.356 nan 8.240 nan 0.000 0.504 154 N N 1.292 120.006 118.700 0.023 0.000 2.381 154 N HA -0.051 4.687 4.740 -0.003 0.000 0.182 154 N C 0.272 175.797 175.510 0.026 0.000 1.025 154 N CA 0.420 53.483 53.050 0.022 0.000 0.888 154 N CB -0.172 38.325 38.487 0.017 0.000 0.965 154 N HN 0.368 nan 8.380 nan 0.000 0.438 155 V N 1.418 121.354 119.914 0.037 0.000 2.347 155 V HA 0.406 4.525 4.120 -0.003 0.000 0.280 155 V C 0.753 176.853 176.094 0.009 0.000 1.021 155 V CA -0.918 61.402 62.300 0.033 0.000 0.847 155 V CB 0.829 32.686 31.823 0.057 0.000 0.990 155 V HN 0.470 nan 8.190 nan 0.000 0.444 156 K N 2.762 123.150 120.400 -0.019 0.000 2.485 156 K HA 0.111 4.429 4.320 -0.003 0.000 0.277 156 K C 0.753 177.322 176.600 -0.052 0.000 0.990 156 K CA 0.689 56.939 56.287 -0.062 0.000 0.994 156 K CB -0.796 31.663 32.500 -0.068 0.000 0.906 156 K HN 1.011 nan 8.250 nan 0.000 0.488 157 N N -0.089 118.556 118.700 -0.092 0.000 2.708 157 N HA -0.278 4.460 4.740 -0.003 0.000 0.251 157 N C 1.146 176.663 175.510 0.011 0.000 1.123 157 N CA 0.983 54.002 53.050 -0.052 0.000 0.739 157 N CB -1.585 36.878 38.487 -0.040 0.000 1.113 157 N HN 0.843 nan 8.380 nan 0.000 0.561 158 S N -0.368 115.360 115.700 0.047 0.000 2.383 158 S HA -0.177 4.292 4.470 -0.003 0.000 0.227 158 S C 0.984 175.648 174.600 0.106 0.000 1.026 158 S CA 0.873 59.133 58.200 0.099 0.000 0.981 158 S CB -0.128 63.176 63.200 0.173 0.000 0.818 158 S HN 0.497 nan 8.310 nan 0.000 0.472 159 E N 2.497 122.794 120.200 0.161 0.000 2.422 159 E HA 0.122 4.470 4.350 -0.003 0.000 0.260 159 E C -0.073 176.547 176.600 0.034 0.000 1.108 159 E CA -0.437 56.033 56.400 0.117 0.000 0.943 159 E CB 0.313 30.194 29.700 0.303 0.000 0.961 159 E HN 0.439 nan 8.360 nan 0.000 0.443 160 L N 1.142 122.347 121.223 -0.030 0.000 2.543 160 L HA -0.043 4.295 4.340 -0.003 0.000 0.285 160 L C 0.853 177.764 176.870 0.067 0.000 1.236 160 L CA 0.586 55.429 54.840 0.006 0.000 0.871 160 L CB -0.050 42.008 42.059 -0.002 0.000 1.121 160 L HN 0.280 nan 8.230 nan 0.000 0.501 161 K N 2.635 123.071 120.400 0.059 0.000 2.206 161 K HA 0.666 4.984 4.320 -0.003 0.000 0.264 161 K C 0.037 176.689 176.600 0.086 0.000 0.967 161 K CA -0.232 56.100 56.287 0.076 0.000 0.844 161 K CB 1.700 34.230 32.500 0.051 0.000 1.099 161 K HN 0.809 nan 8.250 nan 0.000 0.441 162 G N 0.990 109.864 108.800 0.123 0.000 2.784 162 G HA2 -0.121 3.838 3.960 -0.003 0.000 0.686 162 G HA3 -0.121 3.838 3.960 -0.003 0.000 0.686 162 G C 0.709 175.685 174.900 0.127 0.000 1.156 162 G CA -0.433 44.742 45.100 0.125 0.000 0.757 162 G HN 0.573 nan 8.290 nan 0.000 0.642 163 G N 0.169 109.046 108.800 0.129 0.000 2.422 163 G HA2 0.042 4.000 3.960 -0.003 0.000 0.218 163 G HA3 0.042 4.000 3.960 -0.003 0.000 0.218 163 G C 2.150 177.100 174.900 0.083 0.000 1.146 163 G CA 1.909 47.077 45.100 0.113 0.000 0.769 163 G HN 1.779 nan 8.290 nan 0.000 0.547 164 S N 0.763 116.503 115.700 0.067 0.000 2.368 164 S HA 0.022 4.490 4.470 -0.003 0.000 0.225 164 S C 2.719 177.349 174.600 0.049 0.000 1.030 164 S CA 1.695 59.925 58.200 0.050 0.000 0.999 164 S CB -0.445 62.779 63.200 0.040 0.000 0.844 164 S HN 0.534 nan 8.310 nan 0.000 0.459 165 A N 1.232 124.083 122.820 0.052 0.000 1.898 165 A HA 0.255 4.574 4.320 -0.003 0.000 0.216 165 A C 2.460 180.074 177.584 0.050 0.000 1.181 165 A CA 1.770 53.833 52.037 0.043 0.000 0.620 165 A CB -1.335 17.688 19.000 0.039 0.000 0.819 165 A HN 0.752 nan 8.150 nan 0.000 0.442 166 A N -0.107 122.756 122.820 0.070 0.000 1.877 166 A HA 0.171 4.489 4.320 -0.003 0.000 0.216 166 A C 2.470 180.102 177.584 0.081 0.000 1.186 166 A CA 2.059 54.145 52.037 0.082 0.000 0.620 166 A CB -0.962 18.111 19.000 0.121 0.000 0.822 166 A HN 1.057 nan 8.150 nan 0.000 0.443 167 A N -0.477 122.388 122.820 0.077 0.000 2.014 167 A HA 0.305 4.623 4.320 -0.003 0.000 0.218 167 A C 2.385 180.002 177.584 0.055 0.000 1.163 167 A CA 1.592 53.670 52.037 0.069 0.000 0.652 167 A CB -0.760 18.275 19.000 0.058 0.000 0.808 167 A HN 0.971 nan 8.150 nan 0.000 0.449 168 A N 0.122 122.969 122.820 0.044 0.000 1.933 168 A HA -0.150 4.169 4.320 -0.003 0.000 0.218 168 A C 2.211 179.815 177.584 0.033 0.000 1.175 168 A CA 1.702 53.756 52.037 0.028 0.000 0.628 168 A CB -0.422 18.587 19.000 0.015 0.000 0.814 168 A HN 0.570 nan 8.150 nan 0.000 0.444 169 R N -0.176 120.359 120.500 0.059 0.000 2.073 169 R HA -0.109 4.229 4.340 -0.003 0.000 0.229 169 R C 2.331 178.745 176.300 0.190 0.000 1.120 169 R CA 2.086 58.251 56.100 0.109 0.000 0.967 169 R CB -0.628 29.751 30.300 0.131 0.000 0.862 169 R HN 0.607 nan 8.270 nan 0.000 0.436 170 T N -1.325 113.313 114.554 0.140 0.000 2.759 170 T HA -0.202 4.146 4.350 -0.003 0.000 0.269 170 T C 1.734 176.527 174.700 0.154 0.000 1.042 170 T CA 1.530 63.720 62.100 0.151 0.000 1.140 170 T CB -0.339 68.593 68.868 0.106 0.000 0.864 170 T HN 0.487 nan 8.240 nan 0.000 0.455 171 E N 0.561 120.819 120.200 0.096 0.000 2.051 171 E HA -0.119 4.229 4.350 -0.003 0.000 0.192 171 E C 2.172 178.802 176.600 0.049 0.000 0.991 171 E CA 0.954 57.397 56.400 0.070 0.000 0.799 171 E CB -0.271 29.450 29.700 0.036 0.000 0.748 171 E HN 0.432 nan 8.360 nan 0.000 0.449 172 L N -0.021 121.197 121.223 -0.008 0.000 2.079 172 L HA -0.123 4.215 4.340 -0.003 0.000 0.210 172 L C 1.734 178.477 176.870 -0.211 0.000 1.081 172 L CA 1.641 56.387 54.840 -0.157 0.000 0.752 172 L CB -0.310 41.577 42.059 -0.286 0.000 0.896 172 L HN 0.162 nan 8.230 nan 0.000 0.433 173 F N -0.567 119.409 119.950 0.043 0.000 2.789 173 F HA 0.333 4.858 4.527 -0.003 0.000 0.300 173 F C 1.901 177.746 175.800 0.075 0.000 1.132 173 F CA 0.649 58.680 58.000 0.051 0.000 1.404 173 F CB 0.165 39.190 39.000 0.041 0.000 1.114 173 F HN 0.194 nan 8.300 nan 0.000 0.584 174 G N -0.924 108.021 108.800 0.241 0.000 2.205 174 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.180 174 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.180 174 G C 0.553 175.662 174.900 0.348 0.000 1.004 174 G CA 0.193 45.440 45.100 0.244 0.000 0.670 174 G HN 0.342 nan 8.290 nan 0.000 0.496 175 S N -0.810 115.077 115.700 0.312 0.000 2.495 175 S HA 0.797 5.265 4.470 -0.003 0.000 0.273 175 S C 0.895 175.571 174.600 0.126 0.000 1.156 175 S CA -0.554 57.822 58.200 0.292 0.000 1.032 175 S CB 0.222 63.589 63.200 0.278 0.000 1.160 175 S HN 0.529 nan 8.310 nan 0.000 0.489 176 L N 2.326 123.577 121.223 0.047 0.000 2.461 176 L HA 0.261 4.599 4.340 -0.003 0.000 0.272 176 L C 0.808 177.697 176.870 0.031 0.000 1.197 176 L CA -0.487 54.354 54.840 0.001 0.000 0.836 176 L CB 0.726 42.767 42.059 -0.031 0.000 1.105 176 L HN 0.715 nan 8.230 nan 0.000 0.477 177 S N 1.555 117.264 115.700 0.015 0.000 2.681 177 S HA 0.190 4.659 4.470 -0.003 0.000 0.270 177 S C 0.849 175.456 174.600 0.012 0.000 1.209 177 S CA -0.695 57.517 58.200 0.019 0.000 0.988 177 S CB 1.453 64.659 63.200 0.011 0.000 1.006 177 S HN 0.705 nan 8.310 nan 0.000 0.558 178 K N 0.624 121.033 120.400 0.015 0.000 2.103 178 K HA -0.167 4.151 4.320 -0.003 0.000 0.207 178 K C 1.570 178.167 176.600 -0.004 0.000 1.048 178 K CA 1.632 57.925 56.287 0.010 0.000 0.930 178 K CB -0.358 32.150 32.500 0.013 0.000 0.716 178 K HN 0.572 nan 8.250 nan 0.000 0.444 179 N N 1.339 120.035 118.700 -0.007 0.000 2.142 179 N HA -0.133 4.605 4.740 -0.003 0.000 0.186 179 N C 1.235 176.729 175.510 -0.026 0.000 1.023 179 N CA 1.351 54.392 53.050 -0.016 0.000 0.852 179 N CB -0.352 38.127 38.487 -0.013 0.000 0.998 179 N HN 0.274 nan 8.380 nan 0.000 0.424 180 D N 0.970 121.353 120.400 -0.029 0.000 2.123 180 D HA -0.077 4.561 4.640 -0.003 0.000 0.196 180 D C 2.119 178.385 176.300 -0.056 0.000 0.992 180 D CA 0.585 54.556 54.000 -0.048 0.000 0.833 180 D CB -0.222 40.547 40.800 -0.052 0.000 0.954 180 D HN 0.296 nan 8.370 nan 0.000 0.455 181 I N 0.377 120.922 120.570 -0.042 0.000 2.202 181 I HA -0.226 3.942 4.170 -0.003 0.000 0.242 181 I C 2.382 178.469 176.117 -0.050 0.000 1.091 181 I CA 0.410 61.683 61.300 -0.045 0.000 1.368 181 I CB -0.143 37.847 38.000 -0.017 0.000 1.058 181 I HN 0.001 nan 8.210 nan 0.000 0.410 182 L N 1.311 122.511 121.223 -0.039 0.000 2.043 182 L HA -0.143 4.195 4.340 -0.003 0.000 0.212 182 L C 2.298 179.138 176.870 -0.050 0.000 1.075 182 L CA 2.381 57.196 54.840 -0.042 0.000 0.752 182 L CB -1.301 40.739 42.059 -0.031 0.000 0.891 182 L HN 0.203 nan 8.230 nan 0.000 0.432 183 G N -1.488 107.281 108.800 -0.051 0.000 2.418 183 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.217 183 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.217 183 G C 1.445 176.304 174.900 -0.069 0.000 1.158 183 G CA 0.774 45.841 45.100 -0.056 0.000 0.771 183 G HN 0.590 nan 8.290 nan 0.000 0.545 184 Q N -0.294 119.457 119.800 -0.082 0.000 2.119 184 Q HA 0.013 4.351 4.340 -0.003 0.000 0.201 184 Q C 2.606 178.551 176.000 -0.093 0.000 0.972 184 Q CA 0.865 56.609 55.803 -0.098 0.000 0.847 184 Q CB -0.145 28.520 28.738 -0.122 0.000 0.903 184 Q HN 0.541 nan 8.270 nan 0.000 0.433 185 I N 1.216 121.735 120.570 -0.085 0.000 2.252 185 I HA -0.298 3.870 4.170 -0.003 0.000 0.245 185 I C 2.626 178.698 176.117 -0.074 0.000 1.102 185 I CA 1.335 62.584 61.300 -0.085 0.000 1.385 185 I CB -0.320 37.631 38.000 -0.082 0.000 1.064 185 I HN 0.277 nan 8.210 nan 0.000 0.414 186 Q N 1.051 120.812 119.800 -0.065 0.000 2.369 186 Q HA -0.118 4.220 4.340 -0.003 0.000 0.206 186 Q C 2.308 178.275 176.000 -0.055 0.000 0.963 186 Q CA 1.187 56.957 55.803 -0.056 0.000 0.894 186 Q CB -0.458 28.251 28.738 -0.048 0.000 0.965 186 Q HN 0.467 nan 8.270 nan 0.000 0.475 187 R N 1.068 121.532 120.500 -0.061 0.000 2.148 187 R HA 0.080 4.418 4.340 -0.003 0.000 0.227 187 R C 2.165 178.430 176.300 -0.059 0.000 1.103 187 R CA 1.549 57.613 56.100 -0.059 0.000 0.983 187 R CB -1.602 28.658 30.300 -0.065 0.000 0.874 187 R HN 0.451 nan 8.270 nan 0.000 0.451 188 V N -0.258 119.617 119.914 -0.065 0.000 2.490 188 V HA 0.200 4.318 4.120 -0.003 0.000 0.238 188 V C 0.445 176.505 176.094 -0.056 0.000 1.056 188 V CA 0.648 62.910 62.300 -0.063 0.000 1.075 188 V CB 0.073 31.852 31.823 -0.073 0.000 0.746 188 V HN 0.457 nan 8.190 nan 0.000 0.479 189 N N 1.044 119.708 118.700 -0.060 0.000 2.527 189 N HA 0.571 5.309 4.740 -0.003 0.000 0.236 189 N C 0.669 176.150 175.510 -0.049 0.000 0.999 189 N CA 0.534 53.551 53.050 -0.055 0.000 0.935 189 N CB 1.481 39.930 38.487 -0.063 0.000 1.132 189 N HN 0.521 nan 8.380 nan 0.000 0.511 190 A N 2.327 125.122 122.820 -0.042 0.000 2.167 190 A HA -0.129 4.189 4.320 -0.003 0.000 0.214 190 A C 1.769 179.333 177.584 -0.034 0.000 1.151 190 A CA 0.508 52.523 52.037 -0.037 0.000 0.735 190 A CB -0.257 18.724 19.000 -0.033 0.000 0.802 190 A HN 0.690 nan 8.150 nan 0.000 0.467 191 N N 0.390 119.069 118.700 -0.035 0.000 2.289 191 N HA -0.095 4.644 4.740 -0.003 0.000 0.184 191 N C 0.274 175.763 175.510 -0.034 0.000 1.016 191 N CA 0.596 53.627 53.050 -0.032 0.000 0.872 191 N CB -0.375 38.093 38.487 -0.032 0.000 0.973 191 N HN 0.409 nan 8.380 nan 0.000 0.433 192 I N 2.236 122.782 120.570 -0.040 0.000 2.436 192 I HA -0.023 4.145 4.170 -0.003 0.000 0.289 192 I C 1.448 177.543 176.117 -0.036 0.000 1.083 192 I CA 0.140 61.415 61.300 -0.042 0.000 1.372 192 I CB 1.247 39.215 38.000 -0.053 0.000 1.408 192 I HN 0.177 nan 8.210 nan 0.000 0.516 193 T N 0.221 114.757 114.554 -0.031 0.000 3.023 193 T HA 0.296 4.644 4.350 -0.003 0.000 0.253 193 T C 0.449 175.134 174.700 -0.024 0.000 1.038 193 T CA 0.286 62.370 62.100 -0.026 0.000 0.962 193 T CB 0.051 68.906 68.868 -0.022 0.000 1.018 193 T HN 0.595 nan 8.240 nan 0.000 0.521 194 S N 0.281 115.966 115.700 -0.025 0.000 2.611 194 S HA 0.667 5.135 4.470 -0.003 0.000 0.268 194 S C -1.837 172.748 174.600 -0.025 0.000 1.156 194 S CA -1.187 57.000 58.200 -0.021 0.000 0.817 194 S CB 1.006 64.197 63.200 -0.015 0.000 1.122 194 S HN 0.253 nan 8.310 nan 0.000 0.466 195 L N 1.894 123.106 121.223 -0.020 0.000 2.333 195 L HA 0.573 4.912 4.340 -0.003 0.000 0.280 195 L C -0.620 176.244 176.870 -0.010 0.000 1.004 195 L CA -1.186 53.641 54.840 -0.020 0.000 0.820 195 L CB 1.891 43.939 42.059 -0.018 0.000 1.247 195 L HN 0.595 nan 8.230 nan 0.000 0.416 196 V N 2.965 122.872 119.914 -0.011 0.000 2.572 196 V HA 0.017 4.135 4.120 -0.003 0.000 0.291 196 V C 0.398 176.499 176.094 0.011 0.000 1.039 196 V CA -0.466 61.833 62.300 -0.000 0.000 1.055 196 V CB 0.684 32.505 31.823 -0.004 0.000 0.969 196 V HN 0.651 nan 8.190 nan 0.000 0.482 197 N N 4.167 122.881 118.700 0.024 0.000 2.406 197 N HA 0.113 4.851 4.740 -0.003 0.000 0.265 197 N C -0.373 175.173 175.510 0.060 0.000 1.203 197 N CA -0.037 53.039 53.050 0.043 0.000 0.945 197 N CB 1.077 39.590 38.487 0.044 0.000 1.165 197 N HN 0.429 nan 8.380 nan 0.000 0.485 198 V N 4.974 124.933 119.914 0.076 0.000 2.488 198 V HA 0.188 4.306 4.120 -0.003 0.000 0.277 198 V C -1.745 174.467 176.094 0.197 0.000 1.046 198 V CA -1.362 61.009 62.300 0.119 0.000 0.986 198 V CB 0.817 32.685 31.823 0.074 0.000 0.989 198 V HN 0.473 nan 8.190 nan 0.000 0.475 199 P HA 0.438 nan 4.420 nan 0.000 0.272 199 P C 0.554 177.988 177.300 0.223 0.000 1.230 199 P CA 1.022 64.222 63.100 0.167 0.000 0.788 199 P CB 0.666 32.439 31.700 0.122 0.000 0.949 200 G N 0.638 109.514 108.800 0.128 0.000 2.568 200 G HA2 0.119 4.078 3.960 -0.003 0.000 0.222 200 G HA3 0.119 4.078 3.960 -0.003 0.000 0.222 200 G C -0.676 174.242 174.900 0.029 0.000 1.321 200 G CA -0.035 45.081 45.100 0.026 0.000 0.893 200 G HN 1.021 nan 8.290 nan 0.000 0.569 201 S N -1.383 114.171 115.700 -0.243 0.000 2.607 201 S HA 0.904 5.373 4.470 -0.003 0.000 0.273 201 S C -1.062 173.284 174.600 -0.424 0.000 1.148 201 S CA -0.520 57.670 58.200 -0.018 0.000 0.833 201 S CB 2.444 65.799 63.200 0.259 0.000 1.130 201 S HN 1.487 nan 8.310 nan 0.000 0.470 202 F N 0.659 120.698 119.950 0.149 0.000 2.685 202 F HA 0.576 5.101 4.527 -0.003 0.000 0.315 202 F C -0.082 175.230 175.800 -0.814 0.000 1.126 202 F CA -0.816 57.107 58.000 -0.129 0.000 0.950 202 F CB 1.588 40.582 39.000 -0.009 0.000 1.360 202 F HN 0.855 nan 8.300 nan 0.000 0.469 203 N N 0.194 118.493 118.700 -0.669 0.000 2.530 203 N HA 0.658 5.396 4.740 -0.003 0.000 0.283 203 N C -1.516 173.914 175.510 -0.134 0.000 1.238 203 N CA -0.613 52.099 53.050 -0.565 0.000 0.971 203 N CB 1.471 39.649 38.487 -0.515 0.000 1.195 203 N HN 0.569 nan 8.380 nan 0.000 0.583 204 E N -1.636 118.506 120.200 -0.098 0.000 2.304 204 E HA 0.323 4.671 4.350 -0.003 0.000 0.277 204 E C -1.269 175.304 176.600 -0.045 0.000 0.898 204 E CA -0.657 55.725 56.400 -0.030 0.000 0.764 204 E CB 0.720 30.429 29.700 0.015 0.000 1.216 204 E HN 0.679 nan 8.360 nan 0.000 0.419 205 N N 5.098 123.769 118.700 -0.049 0.000 2.205 205 N HA 0.075 4.813 4.740 -0.003 0.000 0.201 205 N C -0.014 175.464 175.510 -0.053 0.000 1.128 205 N CA 0.028 53.055 53.050 -0.039 0.000 0.867 205 N CB 0.128 38.608 38.487 -0.011 0.000 0.996 205 N HN 0.519 nan 8.380 nan 0.000 0.503 206 M N -1.440 118.119 119.600 -0.069 0.000 2.818 206 M HA -0.166 4.312 4.480 -0.003 0.000 0.204 206 M C -0.508 175.726 176.300 -0.110 0.000 0.552 206 M CA 0.595 55.889 55.300 -0.009 0.000 0.687 206 M CB -2.646 30.005 32.600 0.085 0.000 2.512 206 M HN 0.464 nan 8.290 nan 0.000 0.563 207 A N 0.664 123.279 122.820 -0.342 0.000 2.277 207 A HA 0.756 5.075 4.320 -0.003 0.000 0.318 207 A C -0.985 176.265 177.584 -0.556 0.000 1.339 207 A CA -0.219 51.644 52.037 -0.290 0.000 0.875 207 A CB 0.546 19.427 19.000 -0.199 0.000 1.158 207 A HN 0.374 nan 8.150 nan 0.000 0.514 208 Y N 0.577 120.876 120.300 -0.001 0.000 2.457 208 Y HA 0.465 5.014 4.550 -0.002 0.000 0.343 208 Y C 1.027 176.921 175.900 -0.009 0.000 0.994 208 Y CA -0.165 57.929 58.100 -0.009 0.000 1.031 208 Y CB 2.894 41.344 38.460 -0.016 0.000 1.246 208 Y HN 0.652 nan 8.280 nan 0.000 0.449 209 T N -4.178 110.463 114.554 0.145 0.000 3.144 209 T HA 0.043 4.391 4.350 -0.003 0.000 0.290 209 T C 0.132 174.871 174.700 0.064 0.000 0.966 209 T CA -0.089 62.056 62.100 0.075 0.000 0.907 209 T CB -0.035 68.856 68.868 0.038 0.000 1.152 209 T HN 0.601 nan 8.240 nan 0.000 0.532 210 D N 1.103 121.555 120.400 0.086 0.000 2.342 210 D HA 0.319 4.957 4.640 -0.003 0.000 0.221 210 D C 1.619 177.927 176.300 0.013 0.000 1.101 210 D CA 0.257 54.284 54.000 0.044 0.000 0.837 210 D CB -0.353 40.475 40.800 0.047 0.000 0.938 210 D HN 0.555 nan 8.370 nan 0.000 0.508 211 G N -0.164 108.645 108.800 0.015 0.000 2.175 211 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.244 211 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.244 211 G C 0.378 175.248 174.900 -0.051 0.000 0.982 211 G CA 0.133 45.224 45.100 -0.015 0.000 0.641 211 G HN 0.398 nan 8.290 nan 0.000 0.527 212 S N -0.232 115.419 115.700 -0.082 0.000 2.568 212 S HA 0.501 4.969 4.470 -0.003 0.000 0.282 212 S C 0.684 175.179 174.600 -0.174 0.000 1.338 212 S CA 0.310 58.382 58.200 -0.214 0.000 1.045 212 S CB 1.751 64.633 63.200 -0.531 0.000 0.873 212 S HN 1.618 nan 8.310 nan 0.000 0.516 213 V N 0.364 120.166 119.914 -0.186 0.000 2.960 213 V HA 0.964 5.082 4.120 -0.003 0.000 0.315 213 V C -0.329 175.663 176.094 -0.169 0.000 1.087 213 V CA -0.993 61.223 62.300 -0.140 0.000 0.982 213 V CB 1.540 33.298 31.823 -0.109 0.000 1.039 213 V HN 0.747 nan 8.190 nan 0.000 0.437 214 V N -0.617 119.227 119.914 -0.117 0.000 2.962 214 V HA 0.939 5.057 4.120 -0.003 0.000 0.313 214 V C -0.328 175.704 176.094 -0.104 0.000 1.099 214 V CA -0.207 62.036 62.300 -0.096 0.000 0.971 214 V CB 1.518 33.334 31.823 -0.013 0.000 1.028 214 V HN 1.405 nan 8.190 nan 0.000 0.430 215 S N 2.066 117.718 115.700 -0.081 0.000 2.532 215 S HA 0.893 5.361 4.470 -0.003 0.000 0.299 215 S C -1.057 173.529 174.600 -0.023 0.000 1.105 215 S CA -0.382 57.758 58.200 -0.099 0.000 1.018 215 S CB 1.498 64.642 63.200 -0.093 0.000 1.021 215 S HN 1.266 nan 8.310 nan 0.000 0.483 216 V N 2.543 122.456 119.914 -0.002 0.000 2.925 216 V HA 0.953 5.071 4.120 -0.003 0.000 0.311 216 V C -0.149 176.099 176.094 0.255 0.000 1.104 216 V CA -0.773 61.650 62.300 0.206 0.000 0.954 216 V CB 1.588 33.657 31.823 0.409 0.000 1.022 216 V HN 1.110 nan 8.190 nan 0.000 0.427 217 A N 2.627 125.633 122.820 0.310 0.000 2.413 217 A HA 0.906 5.224 4.320 -0.003 0.000 0.307 217 A C -1.882 175.850 177.584 0.247 0.000 1.087 217 A CA -0.610 51.570 52.037 0.238 0.000 0.750 217 A CB 1.784 20.859 19.000 0.126 0.000 1.296 217 A HN 1.074 nan 8.150 nan 0.000 0.423 218 Y N 0.841 121.098 120.300 -0.072 0.000 2.462 218 Y HA 0.680 5.228 4.550 -0.003 0.000 0.346 218 Y C -0.277 175.598 175.900 -0.043 0.000 0.976 218 Y CA -0.355 57.580 58.100 -0.275 0.000 1.044 218 Y CB 1.937 39.915 38.460 -0.803 0.000 1.230 218 Y HN 1.110 nan 8.280 nan 0.000 0.455 219 A N 5.572 127.904 122.820 -0.815 0.000 2.455 219 A HA 0.696 5.014 4.320 -0.003 0.000 0.300 219 A C -2.592 174.547 177.584 -0.741 0.000 1.040 219 A CA -0.602 51.140 52.037 -0.491 0.000 0.697 219 A CB 1.501 20.435 19.000 -0.109 0.000 1.265 219 A HN 0.787 nan 8.150 nan 0.000 0.407 220 L N 1.899 122.870 121.223 -0.420 0.000 2.409 220 L HA 0.926 5.264 4.340 -0.003 0.000 0.272 220 L C 0.034 176.644 176.870 -0.434 0.000 0.980 220 L CA 0.516 55.188 54.840 -0.280 0.000 0.826 220 L CB 1.833 43.953 42.059 0.102 0.000 1.268 220 L HN 1.263 nan 8.230 nan 0.000 0.407 221 G N 4.321 112.686 108.800 -0.726 0.000 2.645 221 G HA2 0.495 4.454 3.960 -0.003 0.000 0.292 221 G HA3 0.495 4.454 3.960 -0.003 0.000 0.292 221 G C -1.618 173.131 174.900 -0.252 0.000 1.415 221 G CA -0.755 43.926 45.100 -0.698 0.000 0.785 221 G HN 0.550 nan 8.290 nan 0.000 0.483 222 I N 1.819 122.462 120.570 0.121 0.000 2.307 222 I HA 0.461 4.630 4.170 -0.003 0.000 0.289 222 I C 0.955 177.310 176.117 0.397 0.000 1.021 222 I CA -0.539 60.884 61.300 0.205 0.000 1.224 222 I CB 1.308 39.409 38.000 0.168 0.000 1.376 222 I HN 0.605 nan 8.210 nan 0.000 0.470 223 A N 5.352 128.419 122.820 0.411 0.000 2.366 223 A HA 0.150 4.468 4.320 -0.003 0.000 0.249 223 A C 0.316 177.985 177.584 0.142 0.000 1.084 223 A CA -0.365 51.870 52.037 0.331 0.000 0.794 223 A CB 0.145 19.290 19.000 0.241 0.000 1.034 223 A HN 0.779 nan 8.150 nan 0.000 0.491 224 N N -0.015 118.718 118.700 0.054 0.000 2.294 224 N HA 0.283 5.021 4.740 -0.003 0.000 0.263 224 N C 1.178 176.708 175.510 0.033 0.000 1.281 224 N CA 2.106 55.175 53.050 0.033 0.000 0.846 224 N CB 0.141 38.626 38.487 -0.003 0.000 1.061 224 N HN 1.457 nan 8.380 nan 0.000 0.478 225 G N 1.896 110.714 108.800 0.029 0.000 2.234 225 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.235 225 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.235 225 G C -0.014 174.893 174.900 0.011 0.000 0.997 225 G CA 0.138 45.247 45.100 0.014 0.000 0.623 225 G HN 0.665 nan 8.290 nan 0.000 0.514 226 Q N 1.238 121.057 119.800 0.031 0.000 2.417 226 Q HA 0.502 4.840 4.340 -0.003 0.000 0.241 226 Q C 0.649 176.643 176.000 -0.010 0.000 1.008 226 Q CA 0.757 56.571 55.803 0.019 0.000 0.901 226 Q CB 0.816 29.584 28.738 0.050 0.000 1.259 226 Q HN 0.551 nan 8.270 nan 0.000 0.489 227 T N -1.766 112.766 114.554 -0.037 0.000 2.940 227 T HA 0.709 5.057 4.350 -0.003 0.000 0.288 227 T C -0.131 174.518 174.700 -0.085 0.000 1.033 227 T CA -0.808 61.250 62.100 -0.070 0.000 1.033 227 T CB 0.797 69.616 68.868 -0.081 0.000 1.079 227 T HN 0.398 nan 8.240 nan 0.000 0.496 228 I N 1.530 122.040 120.570 -0.101 0.000 2.378 228 I HA 0.367 4.536 4.170 -0.003 0.000 0.291 228 I C -0.133 175.918 176.117 -0.111 0.000 0.992 228 I CA -0.708 60.542 61.300 -0.082 0.000 1.154 228 I CB 1.672 39.671 38.000 -0.002 0.000 1.315 228 I HN 0.698 nan 8.210 nan 0.000 0.448 229 E N 5.743 125.862 120.200 -0.135 0.000 2.155 229 E HA 0.602 4.950 4.350 -0.003 0.000 0.264 229 E C -0.863 175.597 176.600 -0.233 0.000 0.886 229 E CA -0.727 55.569 56.400 -0.174 0.000 0.752 229 E CB 2.146 31.756 29.700 -0.151 0.000 1.133 229 E HN 0.653 nan 8.360 nan 0.000 0.414 230 A N 2.967 125.567 122.820 -0.367 0.000 2.260 230 A HA 0.477 4.795 4.320 -0.003 0.000 0.314 230 A C -0.235 177.086 177.584 -0.439 0.000 1.257 230 A CA -0.482 51.232 52.037 -0.539 0.000 0.871 230 A CB 0.791 19.156 19.000 -1.059 0.000 1.166 230 A HN 0.466 nan 8.150 nan 0.000 0.522 231 T N 3.287 117.605 114.554 -0.395 0.000 2.772 231 T HA 0.501 4.850 4.350 -0.003 0.000 0.288 231 T C -0.623 173.889 174.700 -0.313 0.000 0.994 231 T CA 0.124 62.083 62.100 -0.235 0.000 0.951 231 T CB -0.049 68.735 68.868 -0.139 0.000 0.933 231 T HN 0.366 nan 8.240 nan 0.000 0.447 232 F N 2.541 122.434 119.950 -0.096 0.000 2.384 232 F HA 0.316 4.841 4.527 -0.003 0.000 0.338 232 F C 1.811 177.590 175.800 -0.035 0.000 1.103 232 F CA -0.801 57.163 58.000 -0.059 0.000 1.157 232 F CB 0.781 39.740 39.000 -0.068 0.000 1.167 232 F HN 0.435 nan 8.300 nan 0.000 0.529 233 N N 0.372 119.149 118.700 0.130 0.000 2.166 233 N HA -0.110 4.629 4.740 -0.003 0.000 0.186 233 N C 0.212 175.773 175.510 0.084 0.000 1.019 233 N CA 0.709 53.807 53.050 0.080 0.000 0.856 233 N CB 0.003 38.531 38.487 0.068 0.000 0.993 233 N HN 0.458 nan 8.380 nan 0.000 0.426 234 Q N -1.002 118.864 119.800 0.110 0.000 2.458 234 Q HA 0.734 5.073 4.340 -0.003 0.000 0.282 234 Q C -0.710 175.319 176.000 0.047 0.000 1.106 234 Q CA -1.041 54.799 55.803 0.062 0.000 0.814 234 Q CB 2.059 30.825 28.738 0.046 0.000 1.425 234 Q HN 0.378 nan 8.270 nan 0.000 0.437 235 A N 0.647 123.469 122.820 0.004 0.000 2.540 235 A HA 0.401 4.719 4.320 -0.003 0.000 0.239 235 A C 0.087 177.613 177.584 -0.097 0.000 1.061 235 A CA -0.152 51.860 52.037 -0.041 0.000 0.758 235 A CB -0.006 18.972 19.000 -0.037 0.000 0.991 235 A HN 0.596 nan 8.150 nan 0.000 0.502 236 V N 2.947 122.739 119.914 -0.203 0.000 2.461 236 V HA 0.363 4.481 4.120 -0.003 0.000 0.275 236 V C 1.254 177.252 176.094 -0.161 0.000 1.047 236 V CA 0.828 62.968 62.300 -0.267 0.000 0.955 236 V CB 0.912 32.430 31.823 -0.507 0.000 0.988 236 V HN 1.131 nan 8.190 nan 0.000 0.471 237 T N -0.798 113.690 114.554 -0.109 0.000 3.144 237 T HA 0.255 4.604 4.350 -0.003 0.000 0.290 237 T C 0.293 174.958 174.700 -0.058 0.000 0.966 237 T CA 0.335 62.391 62.100 -0.074 0.000 0.907 237 T CB 0.191 69.029 68.868 -0.050 0.000 1.152 237 T HN 0.770 nan 8.240 nan 0.000 0.532 238 T N -1.268 113.247 114.554 -0.065 0.000 2.843 238 T HA 0.644 4.992 4.350 -0.003 0.000 0.302 238 T C -0.571 174.104 174.700 -0.042 0.000 1.232 238 T CA -0.633 61.443 62.100 -0.041 0.000 1.009 238 T CB 1.570 70.423 68.868 -0.025 0.000 1.254 238 T HN -0.019 nan 8.240 nan 0.000 0.504 239 S N 1.126 116.815 115.700 -0.019 0.000 2.558 239 S HA 0.493 4.962 4.470 -0.003 0.000 0.288 239 S C 0.213 174.818 174.600 0.009 0.000 1.318 239 S CA -0.210 57.987 58.200 -0.004 0.000 1.056 239 S CB 0.432 63.637 63.200 0.008 0.000 0.853 239 S HN 0.960 nan 8.310 nan 0.000 0.505 240 T N 2.335 116.911 114.554 0.036 0.000 2.894 240 T HA 0.305 4.654 4.350 -0.003 0.000 0.309 240 T C -1.616 173.177 174.700 0.155 0.000 1.208 240 T CA -0.862 61.286 62.100 0.080 0.000 1.016 240 T CB 1.024 69.930 68.868 0.063 0.000 1.192 240 T HN 0.479 nan 8.240 nan 0.000 0.491 241 Q N 2.232 122.120 119.800 0.147 0.000 2.260 241 Q HA 0.437 4.776 4.340 -0.003 0.000 0.238 241 Q C -0.598 175.586 176.000 0.306 0.000 0.948 241 Q CA -0.506 55.389 55.803 0.153 0.000 0.895 241 Q CB 1.244 30.006 28.738 0.041 0.000 1.218 241 Q HN 0.737 nan 8.270 nan 0.000 0.470 242 W N -0.338 121.039 121.300 0.127 0.000 2.915 242 W HA 0.671 5.329 4.660 -0.003 0.000 0.337 242 W C -1.171 175.388 176.519 0.068 0.000 1.102 242 W CA -1.108 56.319 57.345 0.138 0.000 1.224 242 W CB 1.104 30.717 29.460 0.254 0.000 1.416 242 W HN 0.518 nan 8.180 nan 0.000 0.503 243 S N 1.804 117.555 115.700 0.084 0.000 2.619 243 S HA 0.724 5.192 4.470 -0.003 0.000 0.280 243 S C -1.325 173.290 174.600 0.026 0.000 1.150 243 S CA -0.247 57.904 58.200 -0.081 0.000 0.978 243 S CB 1.054 64.175 63.200 -0.131 0.000 1.041 243 S HN 1.013 nan 8.310 nan 0.000 0.485 244 A N 6.002 128.863 122.820 0.069 0.000 2.842 244 A HA 0.665 4.984 4.320 -0.003 0.000 0.339 244 A C -2.996 174.678 177.584 0.149 0.000 1.177 244 A CA -1.518 50.622 52.037 0.172 0.000 0.797 244 A CB 0.268 19.416 19.000 0.247 0.000 1.094 244 A HN 0.567 nan 8.150 nan 0.000 0.474 245 P HA 0.240 nan 4.420 nan 0.000 0.268 245 P C -0.565 176.811 177.300 0.127 0.000 1.205 245 P CA 0.020 63.181 63.100 0.102 0.000 0.771 245 P CB 0.761 32.520 31.700 0.098 0.000 0.858 246 L N 4.100 125.376 121.223 0.088 0.000 2.325 246 L HA 0.427 4.766 4.340 -0.003 0.000 0.281 246 L C -0.700 176.197 176.870 0.045 0.000 1.004 246 L CA -0.199 54.673 54.840 0.054 0.000 0.823 246 L CB 0.731 42.793 42.059 0.004 0.000 1.236 246 L HN 0.234 nan 8.230 nan 0.000 0.415 247 N N 3.282 122.008 118.700 0.044 0.000 2.430 247 N HA 0.649 5.387 4.740 -0.003 0.000 0.292 247 N C -1.332 174.183 175.510 0.009 0.000 1.051 247 N CA -0.634 52.419 53.050 0.005 0.000 0.917 247 N CB 2.186 40.660 38.487 -0.022 0.000 1.164 247 N HN 0.333 nan 8.380 nan 0.000 0.484 248 V N 1.153 121.027 119.914 -0.065 0.000 2.495 248 V HA 0.794 4.912 4.120 -0.003 0.000 0.298 248 V C -0.496 175.419 176.094 -0.298 0.000 1.031 248 V CA -0.720 61.477 62.300 -0.171 0.000 0.871 248 V CB 1.386 33.174 31.823 -0.058 0.000 0.988 248 V HN 0.794 nan 8.190 nan 0.000 0.432 249 A N 6.144 128.717 122.820 -0.412 0.000 2.335 249 A HA 0.842 5.160 4.320 -0.003 0.000 0.304 249 A C -0.979 176.322 177.584 -0.471 0.000 1.118 249 A CA -0.475 51.338 52.037 -0.374 0.000 0.757 249 A CB 0.841 19.663 19.000 -0.297 0.000 1.188 249 A HN 0.591 nan 8.150 nan 0.000 0.460 250 I N 2.242 122.525 120.570 -0.479 0.000 2.377 250 I HA 0.451 4.619 4.170 -0.003 0.000 0.293 250 I C -0.036 175.710 176.117 -0.617 0.000 0.987 250 I CA -0.003 60.885 61.300 -0.687 0.000 1.185 250 I CB 1.409 38.803 38.000 -1.009 0.000 1.341 250 I HN 0.553 nan 8.210 nan 0.000 0.455 251 T N 6.148 120.369 114.554 -0.555 0.000 2.824 251 T HA 0.555 4.903 4.350 -0.003 0.000 0.282 251 T C -0.692 173.623 174.700 -0.641 0.000 0.993 251 T CA -0.391 61.404 62.100 -0.508 0.000 0.967 251 T CB 1.061 69.759 68.868 -0.284 0.000 0.960 251 T HN 0.146 nan 8.240 nan 0.000 0.441 252 Y N 1.516 121.538 120.300 -0.464 0.000 2.387 252 Y HA 0.612 5.160 4.550 -0.003 0.000 0.330 252 Y C -0.365 175.088 175.900 -0.745 0.000 1.133 252 Y CA -0.948 56.917 58.100 -0.391 0.000 1.152 252 Y CB 1.044 39.414 38.460 -0.150 0.000 1.215 252 Y HN 0.578 nan 8.280 nan 0.000 0.466 253 Y N 0.603 120.920 120.300 0.028 0.000 2.499 253 Y HA 0.331 4.880 4.550 -0.003 0.000 0.347 253 Y C -0.268 175.658 175.900 0.042 0.000 0.987 253 Y CA -1.539 56.548 58.100 -0.021 0.000 1.044 253 Y CB 1.366 39.749 38.460 -0.129 0.000 1.245 253 Y HN 0.598 nan 8.280 nan 0.000 0.461 258 M N 1.996 121.636 119.600 0.066 0.000 2.252 258 M HA 0.374 4.852 4.480 -0.003 0.000 0.348 258 M C 0.644 176.748 176.300 -0.326 0.000 1.334 258 M CA 1.610 56.684 55.300 -0.376 0.000 1.071 258 M CB 0.747 33.168 32.600 -0.299 0.000 1.763 258 M HN 1.074 nan 8.290 nan 0.000 0.452 259 T N 0.630 114.904 114.554 -0.466 0.000 3.058 259 T HA 0.588 4.936 4.350 -0.003 0.000 0.278 259 T C 0.287 174.488 174.700 -0.832 0.000 0.974 259 T CA 0.006 61.819 62.100 -0.479 0.000 0.893 259 T CB 0.350 69.183 68.868 -0.058 0.000 1.138 259 T HN 0.898 nan 8.240 nan 0.000 0.529 260 G N 1.153 109.554 108.800 -0.665 0.000 2.313 260 G HA2 0.487 4.446 3.960 -0.003 0.000 0.296 260 G HA3 0.487 4.446 3.960 -0.003 0.000 0.296 260 G C -2.541 172.402 174.900 0.071 0.000 1.356 260 G CA -0.172 44.807 45.100 -0.201 0.000 0.833 260 G HN 0.519 nan 8.290 nan 0.000 0.552 261 D N -2.014 118.529 120.400 0.239 0.000 2.713 261 D HA 0.713 5.351 4.640 -0.003 0.000 0.306 261 D C -1.703 174.718 176.300 0.201 0.000 1.299 261 D CA -0.707 53.321 54.000 0.048 0.000 0.823 261 D CB 1.822 42.585 40.800 -0.062 0.000 1.353 261 D HN 0.978 nan 8.370 nan 0.000 0.447 262 F N 0.265 120.119 119.950 -0.160 0.000 2.596 262 F HA 0.572 5.098 4.527 -0.002 0.000 0.311 262 F C -1.909 173.785 175.800 -0.178 0.000 1.116 262 F CA -0.437 57.514 58.000 -0.082 0.000 0.957 262 F CB 1.855 40.790 39.000 -0.108 0.000 1.250 262 F HN 0.293 nan 8.300 nan 0.000 0.444 263 N N 3.012 121.070 118.700 -1.071 0.000 2.225 263 N HA 0.730 5.468 4.740 -0.003 0.000 0.298 263 N C -0.877 174.011 175.510 -1.037 0.000 1.076 263 N CA -0.592 51.948 53.050 -0.850 0.000 0.792 263 N CB 2.328 40.558 38.487 -0.429 0.000 1.498 263 N HN 0.966 nan 8.380 nan 0.000 0.474 264 G N -0.440 107.991 108.800 -0.615 0.000 2.788 264 G HA2 0.682 4.640 3.960 -0.003 0.000 0.293 264 G HA3 0.682 4.640 3.960 -0.003 0.000 0.293 264 G C -1.435 173.387 174.900 -0.130 0.000 1.392 264 G CA -0.467 44.441 45.100 -0.320 0.000 0.810 264 G HN 0.548 nan 8.290 nan 0.000 0.508 265 S N -2.080 113.592 115.700 -0.047 0.000 2.596 265 S HA 0.763 5.231 4.470 -0.003 0.000 0.270 265 S C -1.633 172.978 174.600 0.019 0.000 1.155 265 S CA -0.748 57.446 58.200 -0.011 0.000 0.827 265 S CB 1.923 65.110 63.200 -0.022 0.000 1.130 265 S HN 1.073 nan 8.310 nan 0.000 0.467 266 V N 1.814 121.747 119.914 0.032 0.000 2.525 266 V HA 0.467 4.586 4.120 -0.003 0.000 0.299 266 V C -1.179 174.934 176.094 0.031 0.000 1.034 266 V CA -0.633 61.690 62.300 0.039 0.000 0.863 266 V CB 1.747 33.611 31.823 0.068 0.000 0.999 266 V HN 0.948 nan 8.190 nan 0.000 0.423 267 D N 4.562 124.962 120.400 0.000 0.000 2.210 267 D HA 0.568 5.206 4.640 -0.003 0.000 0.249 267 D C -0.464 175.817 176.300 -0.030 0.000 1.078 267 D CA 0.107 54.093 54.000 -0.024 0.000 0.875 267 D CB 2.218 42.977 40.800 -0.067 0.000 1.175 267 D HN 0.339 nan 8.370 nan 0.000 0.440 268 I N 1.481 122.038 120.570 -0.022 0.000 2.436 268 I HA 0.614 4.782 4.170 -0.003 0.000 0.289 268 I C 0.730 176.711 176.117 -0.227 0.000 1.010 268 I CA -0.326 60.970 61.300 -0.006 0.000 1.098 268 I CB 1.980 40.068 38.000 0.146 0.000 1.266 268 I HN 0.458 nan 8.210 nan 0.000 0.434 269 G N 3.397 111.905 108.800 -0.487 0.000 2.333 269 G HA2 0.588 4.546 3.960 -0.003 0.000 0.288 269 G HA3 0.588 4.546 3.960 -0.003 0.000 0.288 269 G C -1.017 173.185 174.900 -1.165 0.000 1.286 269 G CA 0.049 44.329 45.100 -1.366 0.000 0.865 269 G HN 0.991 nan 8.290 nan 0.000 0.506 270 G N -1.687 106.255 108.800 -1.429 0.000 2.348 270 G HA2 0.656 4.614 3.960 -0.003 0.000 0.296 270 G HA3 0.656 4.614 3.960 -0.003 0.000 0.296 270 G C -1.201 173.557 174.900 -0.237 0.000 1.258 270 G CA 0.695 45.502 45.100 -0.488 0.000 0.868 270 G HN 1.509 nan 8.290 nan 0.000 0.488 271 S N -0.752 115.027 115.700 0.132 0.000 2.536 271 S HA 0.773 5.242 4.470 -0.003 0.000 0.298 271 S C -0.725 174.045 174.600 0.283 0.000 1.083 271 S CA -0.408 57.901 58.200 0.182 0.000 0.995 271 S CB 1.471 64.723 63.200 0.086 0.000 1.058 271 S HN 0.538 nan 8.310 nan 0.000 0.488 272 I N 2.111 122.820 120.570 0.232 0.000 2.447 272 I HA 0.358 4.526 4.170 -0.003 0.000 0.287 272 I C 0.043 176.200 176.117 0.067 0.000 1.023 272 I CA -0.280 61.105 61.300 0.141 0.000 1.083 272 I CB 2.190 40.232 38.000 0.070 0.000 1.245 272 I HN 0.489 nan 8.210 nan 0.000 0.434 273 T N 0.000 114.583 114.554 0.048 0.000 3.816 273 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 273 T CA 0.000 62.115 62.100 0.025 0.000 1.349 273 T CB 0.000 68.885 68.868 0.028 0.000 0.612 273 T HN 0.000 nan 8.240 nan 0.000 0.658