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_A DATA FIRST_RESID 1 DATA SEQUENCE WMTGHHHHHH RQKWEWKVGT GLNGFGSVLN DLTNGGTKLT ITVTGNKPIL DATA SEQUENCE LGRTKEAFAT PVTSGVDGIP 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 TYYDNKQMTG DFNGSVDIGG SITA 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 0.000 176.550 176.519 0.051 0.000 1.175 1 W CA 0.000 57.367 57.345 0.037 0.000 1.226 1 W CB 0.000 29.467 29.460 0.011 0.000 1.126 2 M N 2.676 122.431 119.600 0.258 0.000 2.456 2 M HA 0.508 4.987 4.480 -0.001 0.000 0.324 2 M C 0.185 176.616 176.300 0.219 0.000 1.124 2 M CA -0.661 54.778 55.300 0.232 0.000 0.959 2 M CB 1.475 34.254 32.600 0.299 0.000 1.692 2 M HN 0.452 nan 8.290 nan 0.000 0.444 3 T N -0.542 114.163 114.554 0.252 0.000 2.934 3 T HA 0.769 5.118 4.350 -0.001 0.000 0.283 3 T C 0.549 175.481 174.700 0.387 0.000 1.005 3 T CA -0.500 61.771 62.100 0.286 0.000 1.041 3 T CB 1.823 70.812 68.868 0.201 0.000 1.042 3 T HN 0.756 nan 8.240 nan 0.000 0.505 4 G N -0.047 109.032 108.800 0.466 0.000 2.630 4 G HA2 0.337 4.296 3.960 -0.001 0.000 0.223 4 G HA3 0.337 4.296 3.960 -0.001 0.000 0.223 4 G C -0.358 174.762 174.900 0.367 0.000 1.434 4 G CA -0.714 44.694 45.100 0.512 0.000 1.057 4 G HN 1.050 nan 8.290 nan 0.000 0.570 5 H N -0.496 118.724 119.070 0.249 0.000 3.001 5 H HA 0.398 4.953 4.556 -0.001 0.000 0.334 5 H C 1.023 176.449 175.328 0.164 0.000 1.034 5 H CA 1.062 57.216 56.048 0.176 0.000 1.420 5 H CB -0.629 29.224 29.762 0.152 0.000 1.405 5 H HN 0.730 nan 8.280 nan 0.000 0.593 6 H N 2.728 121.567 119.070 -0.386 0.000 2.615 6 H HA 0.422 4.977 4.556 -0.001 0.000 0.363 6 H C -0.648 174.546 175.328 -0.223 0.000 1.148 6 H CA 0.051 55.969 56.048 -0.217 0.000 1.401 6 H CB 0.481 30.141 29.762 -0.171 0.000 1.461 6 H HN 0.925 nan 8.280 nan 0.000 0.588 7 H N -0.347 118.652 119.070 -0.118 0.000 2.821 7 H HA 0.285 4.840 4.556 -0.001 0.000 0.373 7 H C 1.369 176.628 175.328 -0.114 0.000 1.165 7 H CA -0.228 55.763 56.048 -0.094 0.000 1.154 7 H CB 1.085 30.815 29.762 -0.054 0.000 1.765 7 H HN 0.851 nan 8.280 nan 0.000 0.549 8 H N 2.083 120.855 119.070 -0.496 0.000 2.491 8 H HA -0.063 4.493 4.556 -0.001 0.000 0.290 8 H C 0.268 175.600 175.328 0.007 0.000 1.050 8 H CA 1.415 57.301 56.048 -0.270 0.000 1.309 8 H CB 0.326 29.835 29.762 -0.421 0.000 1.392 8 H HN 0.614 nan 8.280 nan 0.000 0.554 9 H N -0.104 118.795 119.070 -0.284 0.000 2.521 9 H HA 0.179 4.734 4.556 -0.001 0.000 0.267 9 H C 0.372 175.596 175.328 -0.174 0.000 0.963 9 H CA -0.107 55.815 56.048 -0.209 0.000 1.175 9 H CB 0.125 29.647 29.762 -0.400 0.000 1.450 9 H HN 0.333 nan 8.280 nan 0.000 0.472 10 H N 1.723 120.878 119.070 0.141 0.000 2.683 10 H HA 0.219 4.774 4.556 -0.001 0.000 0.339 10 H C 0.689 175.992 175.328 -0.043 0.000 1.081 10 H CA -0.051 55.935 56.048 -0.103 0.000 1.432 10 H CB 1.495 31.037 29.762 -0.366 0.000 1.462 10 H HN 0.139 nan 8.280 nan 0.000 0.557 11 R N 2.523 123.051 120.500 0.048 0.000 2.368 11 R HA 0.132 4.471 4.340 -0.001 0.000 0.302 11 R C -0.601 175.681 176.300 -0.031 0.000 1.002 11 R CA -0.751 55.354 56.100 0.009 0.000 0.929 11 R CB 0.733 31.022 30.300 -0.018 0.000 1.073 11 R HN 0.573 nan 8.270 nan 0.000 0.464 12 Q N 2.527 122.326 119.800 -0.001 0.000 2.337 12 Q HA 0.014 4.354 4.340 -0.001 0.000 0.270 12 Q C 0.274 176.240 176.000 -0.056 0.000 1.002 12 Q CA 0.639 56.443 55.803 0.002 0.000 0.888 12 Q CB 1.069 29.863 28.738 0.094 0.000 1.222 12 Q HN 0.534 nan 8.270 nan 0.000 0.400 13 K N 0.954 121.285 120.400 -0.114 0.000 2.352 13 K HA 0.097 4.417 4.320 -0.001 0.000 0.194 13 K C -0.606 175.774 176.600 -0.366 0.000 1.038 13 K CA 0.241 56.328 56.287 -0.332 0.000 1.023 13 K CB 0.563 32.637 32.500 -0.710 0.000 0.840 13 K HN 0.486 nan 8.250 nan 0.000 0.519 14 W N 1.235 122.557 121.300 0.036 0.000 2.799 14 W HA 0.348 5.007 4.660 -0.001 0.000 0.349 14 W C -0.508 175.928 176.519 -0.138 0.000 1.100 14 W CA -0.808 56.517 57.345 -0.034 0.000 1.174 14 W CB 1.276 30.836 29.460 0.167 0.000 1.427 14 W HN -0.218 nan 8.180 nan 0.000 0.547 15 E N 0.411 120.519 120.200 -0.154 0.000 2.343 15 E HA 0.531 4.881 4.350 -0.001 0.000 0.270 15 E C -1.610 174.811 176.600 -0.298 0.000 0.895 15 E CA -0.996 55.351 56.400 -0.088 0.000 0.767 15 E CB 2.312 32.033 29.700 0.035 0.000 1.248 15 E HN 0.325 nan 8.360 nan 0.000 0.440 16 W N 0.904 122.322 121.300 0.198 0.000 3.033 16 W HA 0.507 5.166 4.660 -0.001 0.000 0.336 16 W C -0.555 175.817 176.519 -0.244 0.000 1.173 16 W CA -0.738 56.584 57.345 -0.038 0.000 1.185 16 W CB 1.958 31.020 29.460 -0.664 0.000 1.425 16 W HN 0.252 nan 8.180 nan 0.000 0.536 17 K N 1.551 121.896 120.400 -0.092 0.000 2.513 17 K HA 0.625 4.944 4.320 -0.001 0.000 0.251 17 K C -1.260 175.322 176.600 -0.030 0.000 0.939 17 K CA -0.729 55.394 56.287 -0.272 0.000 0.793 17 K CB 1.910 33.861 32.500 -0.915 0.000 1.241 17 K HN 0.419 nan 8.250 nan 0.000 0.431 18 V N 0.593 120.555 119.914 0.080 0.000 2.612 18 V HA 0.748 4.867 4.120 -0.001 0.000 0.301 18 V C 0.498 176.617 176.094 0.040 0.000 1.046 18 V CA -0.599 61.769 62.300 0.113 0.000 0.946 18 V CB 1.353 33.282 31.823 0.177 0.000 1.003 18 V HN 0.803 nan 8.190 nan 0.000 0.459 19 G N 1.873 110.700 108.800 0.046 0.000 2.527 19 G HA2 0.456 4.416 3.960 -0.001 0.000 0.248 19 G HA3 0.456 4.416 3.960 -0.001 0.000 0.248 19 G C 0.615 175.527 174.900 0.020 0.000 1.231 19 G CA 0.292 45.408 45.100 0.027 0.000 0.838 19 G HN 1.510 nan 8.290 nan 0.000 0.570 20 T N -1.611 112.943 114.554 -0.000 0.000 3.170 20 T HA 0.273 4.622 4.350 -0.001 0.000 0.288 20 T C 1.427 176.098 174.700 -0.049 0.000 0.992 20 T CA 0.503 62.591 62.100 -0.020 0.000 0.909 20 T CB 0.828 69.683 68.868 -0.022 0.000 1.133 20 T HN 0.642 nan 8.240 nan 0.000 0.530 21 G N 0.965 109.741 108.800 -0.040 0.000 3.284 21 G HA2 0.396 4.355 3.960 -0.001 0.000 0.236 21 G HA3 0.396 4.355 3.960 -0.001 0.000 0.236 21 G C 0.783 175.570 174.900 -0.189 0.000 1.158 21 G CA -0.196 44.849 45.100 -0.092 0.000 0.774 21 G HN 0.547 nan 8.290 nan 0.000 0.545 22 L N 0.591 121.729 121.223 -0.142 0.000 2.906 22 L HA 0.197 4.536 4.340 -0.001 0.000 0.255 22 L C 1.502 178.259 176.870 -0.187 0.000 1.166 22 L CA -0.081 54.694 54.840 -0.108 0.000 0.977 22 L CB 0.375 42.521 42.059 0.145 0.000 1.313 22 L HN 0.220 nan 8.230 nan 0.000 0.549 23 N N -0.213 118.328 118.700 -0.264 0.000 2.205 23 N HA 0.046 4.785 4.740 -0.001 0.000 0.201 23 N C 0.861 176.194 175.510 -0.295 0.000 1.128 23 N CA 0.389 53.293 53.050 -0.244 0.000 0.867 23 N CB 0.719 39.108 38.487 -0.163 0.000 0.996 23 N HN 0.074 nan 8.380 nan 0.000 0.503 24 G N 0.026 108.586 108.800 -0.401 0.000 4.432 24 G HA2 0.299 4.258 3.960 -0.001 0.000 0.294 24 G HA3 0.299 4.258 3.960 -0.001 0.000 0.294 24 G C -0.942 173.811 174.900 -0.246 0.000 1.141 24 G CA -0.460 44.474 45.100 -0.277 0.000 0.895 24 G HN 0.041 nan 8.290 nan 0.000 0.548 25 F N 1.260 121.186 119.950 -0.040 0.000 2.529 25 F HA 0.468 4.994 4.527 -0.001 0.000 0.365 25 F C 1.131 176.992 175.800 0.101 0.000 1.102 25 F CA 0.017 58.063 58.000 0.076 0.000 1.271 25 F CB 1.547 40.670 39.000 0.205 0.000 1.120 25 F HN 0.097 nan 8.300 nan 0.000 0.579 26 G N 1.938 110.915 108.800 0.296 0.000 2.533 26 G HA2 0.535 4.494 3.960 -0.001 0.000 0.310 26 G HA3 0.535 4.494 3.960 -0.001 0.000 0.310 26 G C -1.073 173.945 174.900 0.196 0.000 1.266 26 G CA -0.420 44.794 45.100 0.191 0.000 0.967 26 G HN 0.598 nan 8.290 nan 0.000 0.493 27 S N -0.355 115.465 115.700 0.200 0.000 2.677 27 S HA 0.777 5.247 4.470 -0.001 0.000 0.304 27 S C 0.086 174.743 174.600 0.095 0.000 1.108 27 S CA -0.663 57.626 58.200 0.150 0.000 0.944 27 S CB 2.014 65.314 63.200 0.167 0.000 1.127 27 S HN 1.131 nan 8.310 nan 0.000 0.511 28 V N 0.327 120.276 119.914 0.058 0.000 2.881 28 V HA 0.602 4.721 4.120 -0.001 0.000 0.316 28 V C 0.931 177.027 176.094 0.004 0.000 1.070 28 V CA -0.732 61.585 62.300 0.029 0.000 0.976 28 V CB 1.096 32.931 31.823 0.021 0.000 1.038 28 V HN 0.747 nan 8.190 nan 0.000 0.446 29 L N 2.182 123.396 121.223 -0.015 0.000 2.131 29 L HA -0.009 4.330 4.340 -0.001 0.000 0.210 29 L C 2.033 178.881 176.870 -0.037 0.000 1.092 29 L CA 1.805 56.619 54.840 -0.043 0.000 0.759 29 L CB -1.078 40.950 42.059 -0.051 0.000 0.903 29 L HN 0.869 nan 8.230 nan 0.000 0.435 30 N N 0.019 118.706 118.700 -0.021 0.000 2.573 30 N HA -0.137 4.603 4.740 -0.001 0.000 0.187 30 N C 1.115 176.615 175.510 -0.017 0.000 1.107 30 N CA 0.852 53.891 53.050 -0.019 0.000 0.918 30 N CB -0.310 38.170 38.487 -0.011 0.000 0.966 30 N HN 0.447 nan 8.380 nan 0.000 0.448 31 D N -0.038 120.354 120.400 -0.013 0.000 2.277 31 D HA -0.001 4.639 4.640 -0.001 0.000 0.208 31 D C 0.416 176.700 176.300 -0.027 0.000 0.962 31 D CA 0.272 54.266 54.000 -0.011 0.000 0.865 31 D CB 0.195 40.998 40.800 0.005 0.000 0.939 31 D HN 0.147 nan 8.370 nan 0.000 0.510 32 L N 0.614 121.813 121.223 -0.039 0.000 2.436 32 L HA 0.193 4.532 4.340 -0.001 0.000 0.265 32 L C 1.269 178.115 176.870 -0.039 0.000 1.168 32 L CA 0.170 54.982 54.840 -0.047 0.000 0.815 32 L CB 1.108 43.124 42.059 -0.072 0.000 1.109 32 L HN -0.051 nan 8.230 nan 0.000 0.462 33 T N -2.070 112.462 114.554 -0.036 0.000 2.841 33 T HA 0.459 4.809 4.350 -0.001 0.000 0.276 33 T C 0.089 174.772 174.700 -0.027 0.000 1.003 33 T CA -0.725 61.356 62.100 -0.031 0.000 0.995 33 T CB 0.808 69.656 68.868 -0.033 0.000 1.260 33 T HN 0.539 nan 8.240 nan 0.000 0.581 34 N N 0.187 118.873 118.700 -0.025 0.000 2.738 34 N HA -0.057 4.683 4.740 -0.001 0.000 0.249 34 N C 0.685 176.185 175.510 -0.017 0.000 1.047 34 N CA 1.124 54.162 53.050 -0.020 0.000 0.707 34 N CB -1.597 36.878 38.487 -0.020 0.000 0.937 34 N HN 1.606 nan 8.380 nan 0.000 0.545 35 G N -1.561 107.227 108.800 -0.021 0.000 2.198 35 G HA2 0.119 4.078 3.960 -0.001 0.000 0.257 35 G HA3 0.119 4.078 3.960 -0.001 0.000 0.257 35 G C 1.002 175.885 174.900 -0.029 0.000 1.042 35 G CA 0.743 45.830 45.100 -0.021 0.000 0.791 35 G HN 1.714 nan 8.290 nan 0.000 0.502 36 G N -1.794 106.983 108.800 -0.038 0.000 2.143 36 G HA2 0.002 3.961 3.960 -0.001 0.000 0.248 36 G HA3 0.002 3.961 3.960 -0.001 0.000 0.248 36 G C 1.157 176.020 174.900 -0.062 0.000 0.991 36 G CA 1.713 46.774 45.100 -0.065 0.000 0.689 36 G HN 2.290 nan 8.290 nan 0.000 0.522 37 T N -3.435 111.116 114.554 -0.005 0.000 2.985 37 T HA 0.458 4.808 4.350 -0.001 0.000 0.254 37 T C 0.637 175.422 174.700 0.142 0.000 1.021 37 T CA 0.928 63.075 62.100 0.079 0.000 0.957 37 T CB 0.745 69.651 68.868 0.063 0.000 1.047 37 T HN 0.517 nan 8.240 nan 0.000 0.511 38 K N 0.871 121.301 120.400 0.049 0.000 2.426 38 K HA 0.584 4.903 4.320 -0.001 0.000 0.254 38 K C -2.032 174.550 176.600 -0.030 0.000 0.936 38 K CA -1.101 55.188 56.287 0.003 0.000 0.801 38 K CB 1.820 34.297 32.500 -0.040 0.000 1.139 38 K HN 0.151 nan 8.250 nan 0.000 0.424 39 L N 3.546 124.723 121.223 -0.076 0.000 2.319 39 L HA 0.458 4.797 4.340 -0.001 0.000 0.281 39 L C -1.264 175.501 176.870 -0.174 0.000 1.005 39 L CA 0.195 54.961 54.840 -0.123 0.000 0.828 39 L CB 1.832 43.788 42.059 -0.171 0.000 1.227 39 L HN 0.574 nan 8.230 nan 0.000 0.415 40 T N 6.729 121.206 114.554 -0.128 0.000 2.772 40 T HA 0.579 4.928 4.350 -0.001 0.000 0.288 40 T C -0.092 174.531 174.700 -0.129 0.000 0.994 40 T CA -0.063 61.957 62.100 -0.134 0.000 0.951 40 T CB 0.527 69.335 68.868 -0.100 0.000 0.933 40 T HN 0.411 nan 8.240 nan 0.000 0.447 41 I N 2.945 123.411 120.570 -0.173 0.000 2.354 41 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 41 I C 0.438 176.468 176.117 -0.145 0.000 0.989 41 I CA -0.597 60.583 61.300 -0.200 0.000 1.188 41 I CB 1.617 39.358 38.000 -0.432 0.000 1.342 41 I HN 0.456 nan 8.210 nan 0.000 0.457 42 T N 5.994 120.501 114.554 -0.078 0.000 2.743 42 T HA 0.327 4.676 4.350 -0.001 0.000 0.293 42 T C 0.005 174.709 174.700 0.006 0.000 0.945 42 T CA -0.356 61.724 62.100 -0.032 0.000 1.030 42 T CB 1.043 69.904 68.868 -0.011 0.000 0.912 42 T HN 0.159 nan 8.240 nan 0.000 0.483 43 V N 4.914 124.848 119.914 0.033 0.000 2.465 43 V HA 0.529 4.649 4.120 -0.001 0.000 0.279 43 V C 0.845 177.013 176.094 0.124 0.000 1.045 43 V CA -0.709 61.664 62.300 0.122 0.000 0.938 43 V CB 1.418 33.336 31.823 0.158 0.000 0.986 43 V HN 1.067 nan 8.190 nan 0.000 0.467 44 T N 0.640 115.280 114.554 0.143 0.000 2.940 44 T HA 0.720 5.069 4.350 -0.001 0.000 0.288 44 T C 0.754 175.514 174.700 0.101 0.000 1.033 44 T CA 0.114 62.275 62.100 0.101 0.000 1.033 44 T CB 1.763 70.680 68.868 0.081 0.000 1.079 44 T HN 1.627 nan 8.240 nan 0.000 0.496 45 G N 1.551 110.391 108.800 0.068 0.000 2.179 45 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.220 45 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.220 45 G C 0.107 175.038 174.900 0.050 0.000 0.990 45 G CA -0.167 44.967 45.100 0.055 0.000 0.646 45 G HN 1.463 nan 8.290 nan 0.000 0.517 46 N N 0.066 118.809 118.700 0.072 0.000 2.568 46 N HA -0.143 4.597 4.740 -0.001 0.000 0.277 46 N C -0.185 175.513 175.510 0.314 0.000 1.200 46 N CA 1.255 54.358 53.050 0.090 0.000 0.702 46 N CB -0.343 37.972 38.487 -0.286 0.000 0.889 46 N HN 0.706 nan 8.380 nan 0.000 0.546 47 K N 1.548 122.179 120.400 0.385 0.000 2.201 47 K HA 0.324 4.644 4.320 -0.001 0.000 0.278 47 K C -2.188 174.588 176.600 0.293 0.000 1.027 47 K CA -1.587 54.876 56.287 0.293 0.000 0.909 47 K CB 1.104 33.729 32.500 0.207 0.000 1.062 47 K HN 0.145 nan 8.250 nan 0.000 0.465 48 P HA 0.135 nan 4.420 nan 0.000 0.278 48 P C 0.026 177.339 177.300 0.022 0.000 1.238 48 P CA -0.106 63.031 63.100 0.060 0.000 0.794 48 P CB 1.041 32.797 31.700 0.093 0.000 0.955 49 I N 0.937 121.488 120.570 -0.033 0.000 3.136 49 I HA 0.132 4.301 4.170 -0.001 0.000 0.262 49 I C 0.636 176.810 176.117 0.095 0.000 1.132 49 I CA 0.592 61.919 61.300 0.045 0.000 1.450 49 I CB 0.201 38.230 38.000 0.048 0.000 1.315 49 I HN 0.189 nan 8.210 nan 0.000 0.460 50 L N 1.245 122.543 121.223 0.125 0.000 2.505 50 L HA 0.579 4.918 4.340 -0.001 0.000 0.266 50 L C -1.586 175.460 176.870 0.293 0.000 0.954 50 L CA -0.282 54.707 54.840 0.249 0.000 0.852 50 L CB 1.745 44.028 42.059 0.373 0.000 1.282 50 L HN -0.089 nan 8.230 nan 0.000 0.403 51 L N 4.075 125.458 121.223 0.267 0.000 2.354 51 L HA 0.981 5.320 4.340 -0.001 0.000 0.269 51 L C 0.148 177.316 176.870 0.498 0.000 1.005 51 L CA -0.673 54.361 54.840 0.324 0.000 0.819 51 L CB 2.179 44.312 42.059 0.124 0.000 1.311 51 L HN 0.798 nan 8.230 nan 0.000 0.423 52 G N 1.407 110.476 108.800 0.449 0.000 2.612 52 G HA2 0.815 4.774 3.960 -0.001 0.000 0.298 52 G HA3 0.815 4.774 3.960 -0.001 0.000 0.298 52 G C -1.653 173.280 174.900 0.054 0.000 1.336 52 G CA -0.607 44.452 45.100 -0.068 0.000 0.953 52 G HN 0.694 nan 8.290 nan 0.000 0.482 53 R N -0.821 119.602 120.500 -0.128 0.000 2.680 53 R HA 0.651 4.990 4.340 -0.001 0.000 0.269 53 R C -0.450 175.813 176.300 -0.062 0.000 1.026 53 R CA -0.858 55.206 56.100 -0.060 0.000 0.889 53 R CB 0.796 30.874 30.300 -0.370 0.000 1.241 53 R HN 0.646 nan 8.270 nan 0.000 0.463 54 T N -0.258 114.193 114.554 -0.170 0.000 2.930 54 T HA 0.133 4.482 4.350 -0.001 0.000 0.306 54 T C 0.815 175.328 174.700 -0.312 0.000 1.045 54 T CA -0.583 61.245 62.100 -0.452 0.000 1.134 54 T CB 1.178 69.736 68.868 -0.516 0.000 0.961 54 T HN 0.656 nan 8.240 nan 0.000 0.545 55 K N 1.351 121.590 120.400 -0.267 0.000 2.155 55 K HA -0.000 4.319 4.320 -0.001 0.000 0.203 55 K C 0.954 177.448 176.600 -0.177 0.000 1.052 55 K CA 1.070 57.232 56.287 -0.209 0.000 0.948 55 K CB 0.084 32.503 32.500 -0.135 0.000 0.728 55 K HN 0.905 nan 8.250 nan 0.000 0.448 56 E N -1.118 118.991 120.200 -0.151 0.000 2.437 56 E HA 0.511 4.860 4.350 -0.001 0.000 0.280 56 E C -1.569 174.956 176.600 -0.125 0.000 1.044 56 E CA -1.054 55.272 56.400 -0.123 0.000 0.826 56 E CB 1.052 30.706 29.700 -0.077 0.000 1.358 56 E HN -0.064 nan 8.360 nan 0.000 0.459 57 A N 0.745 123.475 122.820 -0.150 0.000 2.366 57 A HA 0.637 4.956 4.320 -0.001 0.000 0.249 57 A C -0.583 176.924 177.584 -0.129 0.000 1.084 57 A CA -0.163 51.722 52.037 -0.252 0.000 0.794 57 A CB -0.271 18.599 19.000 -0.216 0.000 1.034 57 A HN 0.565 nan 8.150 nan 0.000 0.491 58 F N -2.010 117.846 119.950 -0.156 0.000 2.662 58 F HA 0.777 5.303 4.527 -0.001 0.000 0.312 58 F C -0.059 175.691 175.800 -0.084 0.000 1.113 58 F CA -0.980 56.945 58.000 -0.125 0.000 0.951 58 F CB 0.964 39.874 39.000 -0.150 0.000 1.344 58 F HN 0.740 nan 8.300 nan 0.000 0.462 59 A N 0.660 123.626 122.820 0.244 0.000 2.271 59 A HA 0.803 5.122 4.320 -0.001 0.000 0.288 59 A C -0.048 177.686 177.584 0.249 0.000 1.094 59 A CA 0.153 52.280 52.037 0.151 0.000 0.828 59 A CB 0.396 19.447 19.000 0.085 0.000 1.091 59 A HN 1.182 nan 8.150 nan 0.000 0.493 60 T N -1.337 113.327 114.554 0.183 0.000 2.926 60 T HA 0.750 5.099 4.350 -0.001 0.000 0.289 60 T C -3.008 171.770 174.700 0.130 0.000 1.054 60 T CA -1.980 60.240 62.100 0.200 0.000 1.015 60 T CB 1.057 70.086 68.868 0.268 0.000 1.167 60 T HN 0.379 nan 8.240 nan 0.000 0.526 61 P HA 0.325 nan 4.420 nan 0.000 0.269 61 P C -0.417 176.933 177.300 0.082 0.000 1.209 61 P CA -0.544 62.611 63.100 0.091 0.000 0.776 61 P CB 0.284 32.014 31.700 0.050 0.000 0.876 62 V N 2.369 122.337 119.914 0.090 0.000 2.881 62 V HA 0.059 4.178 4.120 -0.001 0.000 0.303 62 V C 0.802 176.878 176.094 -0.031 0.000 1.070 62 V CA -0.012 62.297 62.300 0.015 0.000 1.074 62 V CB 0.323 32.132 31.823 -0.023 0.000 1.012 62 V HN 0.583 nan 8.190 nan 0.000 0.482 63 T N 3.519 118.017 114.554 -0.093 0.000 2.871 63 T HA 0.021 4.370 4.350 -0.001 0.000 0.296 63 T C 0.496 175.126 174.700 -0.116 0.000 0.998 63 T CA 0.157 62.192 62.100 -0.108 0.000 1.162 63 T CB 0.144 68.905 68.868 -0.180 0.000 0.947 63 T HN 0.764 nan 8.240 nan 0.000 0.536 64 S N 2.147 117.799 115.700 -0.080 0.000 2.576 64 S HA 0.446 4.915 4.470 -0.001 0.000 0.276 64 S C 1.577 176.097 174.600 -0.133 0.000 1.339 64 S CA 0.320 58.474 58.200 -0.076 0.000 1.039 64 S CB 0.733 63.902 63.200 -0.051 0.000 0.902 64 S HN 1.152 nan 8.310 nan 0.000 0.516 65 G N 0.681 109.395 108.800 -0.143 0.000 2.176 65 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.253 65 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.253 65 G C 0.140 174.909 174.900 -0.219 0.000 0.979 65 G CA 0.268 45.272 45.100 -0.160 0.000 0.641 65 G HN 0.602 nan 8.290 nan 0.000 0.530 66 V N 0.123 119.874 119.914 -0.271 0.000 5.502 66 V HA 0.586 4.705 4.120 -0.001 0.000 0.283 66 V C 0.725 176.647 176.094 -0.287 0.000 1.523 66 V CA 0.389 62.465 62.300 -0.374 0.000 0.749 66 V CB 1.037 32.487 31.823 -0.622 0.000 1.393 66 V HN 0.252 nan 8.190 nan 0.000 0.425 67 D N 0.063 120.229 120.400 -0.390 0.000 2.738 67 D HA 0.189 4.828 4.640 -0.001 0.000 0.246 67 D C 1.199 177.422 176.300 -0.127 0.000 1.270 67 D CA 0.487 54.100 54.000 -0.645 0.000 0.833 67 D CB 0.298 40.464 40.800 -1.057 0.000 1.040 67 D HN 0.508 nan 8.370 nan 0.000 0.487 68 G N 0.401 109.207 108.800 0.011 0.000 2.403 68 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.216 68 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.216 68 G C 0.688 175.843 174.900 0.425 0.000 1.154 68 G CA 0.247 45.458 45.100 0.185 0.000 0.784 68 G HN 0.335 nan 8.290 nan 0.000 0.538 69 I N 1.702 122.446 120.570 0.291 0.000 2.437 69 I HA 0.326 4.495 4.170 -0.001 0.000 0.279 69 I C -2.688 173.447 176.117 0.031 0.000 1.028 69 I CA -3.154 58.231 61.300 0.141 0.000 1.142 69 I CB 1.476 39.537 38.000 0.102 0.000 1.266 69 I HN -0.135 nan 8.210 nan 0.000 0.461 70 P HA 0.252 nan 4.420 nan 0.000 0.275 70 P C -0.779 176.409 177.300 -0.187 0.000 1.227 70 P CA 0.201 63.053 63.100 -0.413 0.000 0.781 70 P CB 0.487 31.945 31.700 -0.403 0.000 0.906 71 H N 1.506 120.322 119.070 -0.424 0.000 2.489 71 H HA 0.492 5.047 4.556 -0.001 0.000 0.343 71 H C -0.331 174.712 175.328 -0.474 0.000 1.086 71 H CA -0.843 55.044 56.048 -0.268 0.000 1.198 71 H CB 1.380 31.058 29.762 -0.139 0.000 1.490 71 H HN 0.247 nan 8.280 nan 0.000 0.504 72 I N 2.507 122.843 120.570 -0.390 0.000 2.378 72 I HA 0.474 4.643 4.170 -0.001 0.000 0.291 72 I C -0.427 175.266 176.117 -0.706 0.000 0.992 72 I CA -0.477 60.425 61.300 -0.663 0.000 1.154 72 I CB 1.565 39.123 38.000 -0.738 0.000 1.315 72 I HN 0.565 nan 8.210 nan 0.000 0.448 73 A N 6.587 128.958 122.820 -0.749 0.000 2.374 73 A HA 0.831 5.151 4.320 -0.001 0.000 0.305 73 A C -1.273 175.892 177.584 -0.698 0.000 1.053 73 A CA -0.338 51.346 52.037 -0.588 0.000 0.726 73 A CB 0.741 19.547 19.000 -0.323 0.000 1.229 73 A HN 0.490 nan 8.150 nan 0.000 0.431 74 F N 1.124 120.938 119.950 -0.228 0.000 2.458 74 F HA 0.731 5.257 4.527 -0.001 0.000 0.330 74 F C 0.950 176.647 175.800 -0.172 0.000 1.082 74 F CA -0.058 57.808 58.000 -0.223 0.000 0.995 74 F CB 2.635 41.453 39.000 -0.303 0.000 1.170 74 F HN 0.643 nan 8.300 nan 0.000 0.478 75 T N -1.781 112.798 114.554 0.042 0.000 2.883 75 T HA 0.593 4.942 4.350 -0.001 0.000 0.296 75 T C -1.012 173.697 174.700 0.014 0.000 1.117 75 T CA -1.042 61.058 62.100 0.000 0.000 1.006 75 T CB 2.079 70.927 68.868 -0.032 0.000 1.191 75 T HN 0.473 nan 8.240 nan 0.000 0.508 76 D N -0.395 120.000 120.400 -0.007 0.000 2.511 76 D HA 0.183 4.822 4.640 -0.001 0.000 0.276 76 D C 1.227 177.541 176.300 0.024 0.000 1.220 76 D CA -1.009 52.997 54.000 0.011 0.000 1.077 76 D CB 0.008 40.780 40.800 -0.048 0.000 1.126 76 D HN 0.731 nan 8.370 nan 0.000 0.583 77 Y N -2.086 118.227 120.300 0.021 0.000 2.509 77 Y HA 0.183 4.732 4.550 -0.001 0.000 0.293 77 Y C 1.259 177.163 175.900 0.007 0.000 1.133 77 Y CA 0.654 58.761 58.100 0.013 0.000 1.283 77 Y CB -0.405 38.067 38.460 0.021 0.000 1.001 77 Y HN 0.314 nan 8.280 nan 0.000 0.555 78 E N 0.483 120.476 120.200 -0.346 0.000 2.479 78 E HA 0.184 4.533 4.350 -0.001 0.000 0.193 78 E C 1.421 177.960 176.600 -0.103 0.000 1.049 78 E CA 0.366 56.631 56.400 -0.225 0.000 0.870 78 E CB 0.096 29.577 29.700 -0.365 0.000 0.944 78 E HN 0.733 nan 8.360 nan 0.000 0.492 79 G N 1.229 109.984 108.800 -0.075 0.000 2.157 79 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.248 79 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.248 79 G C 0.320 175.184 174.900 -0.060 0.000 0.979 79 G CA 0.063 45.132 45.100 -0.051 0.000 0.650 79 G HN 0.444 nan 8.290 nan 0.000 0.529 80 A N 0.004 122.776 122.820 -0.079 0.000 2.322 80 A HA 0.795 5.114 4.320 -0.001 0.000 0.269 80 A C 0.955 178.510 177.584 -0.049 0.000 1.094 80 A CA 0.927 52.925 52.037 -0.065 0.000 0.807 80 A CB 0.809 19.762 19.000 -0.079 0.000 1.047 80 A HN 1.581 nan 8.150 nan 0.000 0.487 81 S N 0.062 115.738 115.700 -0.041 0.000 2.560 81 S HA 0.327 4.797 4.470 -0.001 0.000 0.284 81 S C -0.217 174.370 174.600 -0.023 0.000 1.327 81 S CA -0.197 57.984 58.200 -0.032 0.000 1.055 81 S CB -0.047 63.133 63.200 -0.034 0.000 0.868 81 S HN 0.722 nan 8.310 nan 0.000 0.506 82 V N 5.340 125.250 119.914 -0.007 0.000 2.409 82 V HA 0.393 4.512 4.120 -0.001 0.000 0.291 82 V C 0.078 176.155 176.094 -0.028 0.000 1.020 82 V CA -0.720 61.572 62.300 -0.014 0.000 0.848 82 V CB 1.465 33.265 31.823 -0.038 0.000 0.990 82 V HN 0.933 nan 8.190 nan 0.000 0.430 83 E N 4.188 124.357 120.200 -0.051 0.000 2.227 83 E HA 0.441 4.790 4.350 -0.001 0.000 0.282 83 E C -1.060 175.458 176.600 -0.137 0.000 1.015 83 E CA -0.804 55.548 56.400 -0.080 0.000 0.823 83 E CB 1.589 31.237 29.700 -0.088 0.000 1.081 83 E HN 0.560 nan 8.360 nan 0.000 0.396 84 L N 5.176 126.313 121.223 -0.144 0.000 2.281 84 L HA 0.369 4.708 4.340 -0.001 0.000 0.285 84 L C -0.532 176.214 176.870 -0.207 0.000 1.074 84 L CA 0.206 54.931 54.840 -0.191 0.000 0.817 84 L CB 0.665 42.610 42.059 -0.190 0.000 1.168 84 L HN 0.582 nan 8.230 nan 0.000 0.434 85 R N 3.550 123.865 120.500 -0.308 0.000 2.740 85 R HA 0.477 4.816 4.340 -0.001 0.000 0.282 85 R C -0.649 175.576 176.300 -0.126 0.000 0.969 85 R CA -0.639 55.292 56.100 -0.282 0.000 0.918 85 R CB 1.187 31.173 30.300 -0.523 0.000 1.175 85 R HN 0.773 nan 8.270 nan 0.000 0.464 86 N N 3.917 122.626 118.700 0.016 0.000 2.530 86 N HA 0.209 4.948 4.740 -0.001 0.000 0.273 86 N C -2.356 173.288 175.510 0.222 0.000 1.173 86 N CA -1.170 51.970 53.050 0.151 0.000 0.967 86 N CB 0.833 39.402 38.487 0.137 0.000 1.109 86 N HN 0.373 nan 8.380 nan 0.000 0.453 87 P HA 0.030 nan 4.420 nan 0.000 0.275 87 P C -0.850 176.530 177.300 0.133 0.000 1.228 87 P CA -0.040 63.202 63.100 0.237 0.000 0.786 87 P CB 0.692 32.468 31.700 0.126 0.000 0.927 88 D N 1.327 121.788 120.400 0.101 0.000 2.423 88 D HA 0.143 4.782 4.640 -0.001 0.000 0.238 88 D C 1.500 177.822 176.300 0.037 0.000 1.142 88 D CA 1.436 55.473 54.000 0.061 0.000 0.884 88 D CB 0.101 40.928 40.800 0.046 0.000 1.199 88 D HN 0.721 nan 8.370 nan 0.000 0.438 89 G N 1.417 110.235 108.800 0.030 0.000 2.153 89 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.252 89 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.252 89 G C -0.016 174.895 174.900 0.018 0.000 0.994 89 G CA 0.050 45.160 45.100 0.017 0.000 0.698 89 G HN 0.489 nan 8.290 nan 0.000 0.521 90 E N 0.565 120.782 120.200 0.030 0.000 2.210 90 E HA 0.622 4.971 4.350 -0.001 0.000 0.266 90 E C 0.209 176.826 176.600 0.028 0.000 0.883 90 E CA 0.175 56.592 56.400 0.027 0.000 0.761 90 E CB 1.947 31.670 29.700 0.038 0.000 1.156 90 E HN 0.545 nan 8.360 nan 0.000 0.412 91 T N -1.544 113.019 114.554 0.015 0.000 2.907 91 T HA 0.440 4.789 4.350 -0.001 0.000 0.292 91 T C 0.126 174.828 174.700 0.002 0.000 1.043 91 T CA -0.790 61.316 62.100 0.009 0.000 1.003 91 T CB 1.560 70.427 68.868 -0.002 0.000 1.084 91 T HN 0.549 nan 8.240 nan 0.000 0.483 92 E N -0.415 119.784 120.200 -0.002 0.000 3.070 92 E HA -0.216 4.134 4.350 -0.001 0.000 0.285 92 E C 0.358 176.946 176.600 -0.019 0.000 0.972 92 E CA 0.855 57.251 56.400 -0.007 0.000 0.915 92 E CB -1.307 28.392 29.700 -0.003 0.000 1.466 92 E HN 0.766 nan 8.360 nan 0.000 0.432 93 K N -0.589 119.793 120.400 -0.030 0.000 2.440 93 K HA 0.187 4.506 4.320 -0.001 0.000 0.207 93 K C 1.007 177.533 176.600 -0.123 0.000 1.112 93 K CA 0.369 56.628 56.287 -0.047 0.000 1.036 93 K CB 1.208 33.698 32.500 -0.016 0.000 0.935 93 K HN 0.218 nan 8.250 nan 0.000 0.564 94 G N 2.680 111.351 108.800 -0.215 0.000 2.356 94 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.296 94 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.296 94 G C -0.126 174.513 174.900 -0.436 0.000 1.022 94 G CA 0.254 44.951 45.100 -0.671 0.000 0.961 94 G HN 0.127 nan 8.290 nan 0.000 0.510 95 L N -0.440 120.770 121.223 -0.023 0.000 2.379 95 L HA 0.784 5.124 4.340 -0.001 0.000 0.269 95 L C 0.674 177.754 176.870 0.350 0.000 1.084 95 L CA -0.083 54.840 54.840 0.139 0.000 0.802 95 L CB 1.677 43.801 42.059 0.107 0.000 1.175 95 L HN 0.482 nan 8.230 nan 0.000 0.448 96 A N 1.658 124.670 122.820 0.320 0.000 2.609 96 A HA 0.804 5.124 4.320 -0.001 0.000 0.291 96 A C -1.757 175.991 177.584 0.273 0.000 1.096 96 A CA -0.460 51.748 52.037 0.284 0.000 0.684 96 A CB 1.683 20.829 19.000 0.243 0.000 1.282 96 A HN 0.674 nan 8.150 nan 0.000 0.412 97 Y N -1.669 118.676 120.300 0.076 0.000 2.644 97 Y HA 0.884 5.433 4.550 -0.001 0.000 0.338 97 Y C -1.005 174.939 175.900 0.072 0.000 1.119 97 Y CA -1.788 56.303 58.100 -0.016 0.000 1.060 97 Y CB 1.172 39.585 38.460 -0.079 0.000 1.294 97 Y HN 1.192 nan 8.280 nan 0.000 0.472 98 F N -1.171 118.762 119.950 -0.029 0.000 2.686 98 F HA 0.848 5.375 4.527 -0.001 0.000 0.311 98 F C -2.192 173.628 175.800 0.034 0.000 1.128 98 F CA -1.563 56.344 58.000 -0.155 0.000 0.946 98 F CB 1.387 40.241 39.000 -0.243 0.000 1.336 98 F HN 0.443 nan 8.300 nan 0.000 0.457 99 V N 2.842 122.874 119.914 0.196 0.000 2.604 99 V HA 0.669 4.788 4.120 -0.001 0.000 0.305 99 V C -0.595 175.600 176.094 0.168 0.000 1.043 99 V CA -0.729 61.648 62.300 0.128 0.000 0.888 99 V CB 1.897 33.787 31.823 0.111 0.000 0.995 99 V HN 0.769 nan 8.190 nan 0.000 0.429 100 L N 5.365 126.675 121.223 0.144 0.000 2.409 100 L HA 0.596 4.935 4.340 -0.001 0.000 0.262 100 L C -2.603 174.333 176.870 0.110 0.000 0.992 100 L CA -1.849 53.080 54.840 0.148 0.000 0.817 100 L CB 3.370 45.566 42.059 0.230 0.000 1.350 100 L HN 0.416 nan 8.230 nan 0.000 0.411 101 P HA 0.211 nan 4.420 nan 0.000 0.274 101 P C -1.373 176.097 177.300 0.284 0.000 1.231 101 P CA -0.357 62.825 63.100 0.136 0.000 0.790 101 P CB 0.974 32.702 31.700 0.048 0.000 0.951 102 M N 0.872 120.615 119.600 0.238 0.000 2.602 102 M HA 0.695 5.174 4.480 -0.001 0.000 0.312 102 M C -0.387 176.036 176.300 0.205 0.000 1.181 102 M CA -0.784 54.663 55.300 0.244 0.000 0.910 102 M CB 3.019 35.743 32.600 0.208 0.000 1.723 102 M HN 0.183 nan 8.290 nan 0.000 0.459 103 K N 0.229 120.674 120.400 0.076 0.000 2.400 103 K HA 0.640 4.959 4.320 -0.001 0.000 0.246 103 K C -1.264 175.376 176.600 0.067 0.000 0.995 103 K CA -0.996 55.297 56.287 0.010 0.000 0.840 103 K CB 1.338 33.662 32.500 -0.293 0.000 1.293 103 K HN 0.826 nan 8.250 nan 0.000 0.445 104 N N -0.102 118.648 118.700 0.083 0.000 2.495 104 N HA 0.204 4.943 4.740 -0.001 0.000 0.294 104 N C 0.746 176.274 175.510 0.030 0.000 1.276 104 N CA -0.183 52.932 53.050 0.107 0.000 0.973 104 N CB -0.007 38.561 38.487 0.134 0.000 1.143 104 N HN 0.650 nan 8.380 nan 0.000 0.589 105 A N -1.551 121.289 122.820 0.034 0.000 2.015 105 A HA 0.014 4.333 4.320 -0.001 0.000 0.219 105 A C 1.980 179.560 177.584 -0.007 0.000 1.163 105 A CA 1.875 53.914 52.037 0.002 0.000 0.646 105 A CB -1.589 17.417 19.000 0.010 0.000 0.806 105 A HN 0.866 nan 8.150 nan 0.000 0.448 106 E N -1.366 118.838 120.200 0.006 0.000 2.502 106 E HA 0.331 4.681 4.350 -0.001 0.000 0.194 106 E C 1.515 178.113 176.600 -0.004 0.000 1.062 106 E CA 1.049 57.451 56.400 0.004 0.000 0.867 106 E CB -1.187 28.523 29.700 0.016 0.000 0.888 106 E HN 1.887 nan 8.360 nan 0.000 0.510 107 G N -0.344 108.441 108.800 -0.025 0.000 2.141 107 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.231 107 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.231 107 G C 0.659 175.557 174.900 -0.003 0.000 0.984 107 G CA 0.366 45.434 45.100 -0.054 0.000 0.660 107 G HN 0.664 nan 8.290 nan 0.000 0.525 108 T N 0.936 115.508 114.554 0.030 0.000 2.869 108 T HA 0.429 4.778 4.350 -0.001 0.000 0.295 108 T C 0.502 175.265 174.700 0.105 0.000 0.987 108 T CA -0.010 62.133 62.100 0.071 0.000 1.109 108 T CB 1.649 70.557 68.868 0.068 0.000 0.932 108 T HN 0.413 nan 8.240 nan 0.000 0.518 109 K N 2.363 122.854 120.400 0.153 0.000 2.379 109 K HA 0.227 4.546 4.320 -0.001 0.000 0.284 109 K C 0.839 177.523 176.600 0.140 0.000 1.044 109 K CA -0.271 56.133 56.287 0.195 0.000 0.974 109 K CB 0.332 32.955 32.500 0.204 0.000 0.962 109 K HN 0.499 nan 8.250 nan 0.000 0.474 110 V N 0.448 120.446 119.914 0.141 0.000 3.432 110 V HA 0.486 4.606 4.120 -0.001 0.000 0.298 110 V C 0.490 176.627 176.094 0.071 0.000 1.464 110 V CA 0.492 62.885 62.300 0.155 0.000 1.046 110 V CB -0.005 31.983 31.823 0.276 0.000 0.887 110 V HN 0.928 nan 8.190 nan 0.000 0.441 111 G N 0.603 109.401 108.800 -0.003 0.000 2.368 111 G HA2 0.470 4.430 3.960 -0.001 0.000 0.269 111 G HA3 0.470 4.430 3.960 -0.001 0.000 0.269 111 G C -0.881 173.962 174.900 -0.095 0.000 1.291 111 G CA 0.142 45.180 45.100 -0.104 0.000 0.903 111 G HN 1.242 nan 8.290 nan 0.000 0.483 112 S N -1.770 113.836 115.700 -0.157 0.000 2.627 112 S HA 0.844 5.313 4.470 -0.001 0.000 0.283 112 S C -1.268 173.244 174.600 -0.147 0.000 1.127 112 S CA -0.707 57.440 58.200 -0.088 0.000 0.863 112 S CB 2.066 65.236 63.200 -0.049 0.000 1.121 112 S HN 1.442 nan 8.310 nan 0.000 0.479 113 V N 1.249 121.124 119.914 -0.065 0.000 2.656 113 V HA 0.622 4.741 4.120 -0.001 0.000 0.307 113 V C -0.524 175.523 176.094 -0.078 0.000 1.051 113 V CA -0.684 61.564 62.300 -0.087 0.000 0.893 113 V CB 1.880 33.729 31.823 0.043 0.000 0.999 113 V HN 1.005 nan 8.190 nan 0.000 0.426 114 K N 3.437 123.757 120.400 -0.132 0.000 2.274 114 K HA 0.758 5.078 4.320 -0.001 0.000 0.262 114 K C -1.634 174.816 176.600 -0.249 0.000 0.961 114 K CA -0.447 55.749 56.287 -0.151 0.000 0.833 114 K CB 1.913 34.340 32.500 -0.122 0.000 1.102 114 K HN 0.477 nan 8.250 nan 0.000 0.436 115 V N 4.589 124.218 119.914 -0.475 0.000 2.384 115 V HA 0.276 4.395 4.120 -0.001 0.000 0.287 115 V C -0.445 175.402 176.094 -0.412 0.000 1.020 115 V CA -1.077 60.890 62.300 -0.556 0.000 0.850 115 V CB 1.477 32.639 31.823 -1.101 0.000 0.987 115 V HN 0.805 nan 8.190 nan 0.000 0.436 116 N N 3.256 121.845 118.700 -0.185 0.000 2.479 116 N HA 0.770 5.509 4.740 -0.001 0.000 0.285 116 N C -0.173 175.335 175.510 -0.004 0.000 1.075 116 N CA 0.015 53.035 53.050 -0.051 0.000 0.967 116 N CB 2.282 40.745 38.487 -0.040 0.000 1.137 116 N HN 0.869 nan 8.380 nan 0.000 0.472 117 A N 0.917 123.782 122.820 0.074 0.000 2.552 117 A HA 0.808 5.127 4.320 -0.001 0.000 0.288 117 A C -0.937 176.731 177.584 0.141 0.000 1.193 117 A CA -0.537 51.564 52.037 0.106 0.000 0.713 117 A CB 1.253 20.347 19.000 0.156 0.000 1.305 117 A HN 0.464 nan 8.150 nan 0.000 0.424 118 S N -0.671 115.096 115.700 0.111 0.000 2.541 118 S HA 0.771 5.240 4.470 -0.001 0.000 0.280 118 S C -1.475 173.155 174.600 0.050 0.000 1.112 118 S CA -0.349 57.913 58.200 0.104 0.000 0.925 118 S CB 1.351 64.676 63.200 0.209 0.000 1.067 118 S HN 1.149 nan 8.310 nan 0.000 0.479 119 Y N -0.673 119.622 120.300 -0.007 0.000 2.615 119 Y HA 0.945 5.494 4.550 -0.001 0.000 0.341 119 Y C -0.837 175.027 175.900 -0.060 0.000 1.089 119 Y CA -1.404 56.621 58.100 -0.125 0.000 1.049 119 Y CB 0.894 39.298 38.460 -0.093 0.000 1.296 119 Y HN 0.866 nan 8.280 nan 0.000 0.470 120 A N 0.563 123.349 122.820 -0.056 0.000 2.605 120 A HA 0.796 5.116 4.320 -0.001 0.000 0.294 120 A C -1.043 176.557 177.584 0.027 0.000 1.062 120 A CA -0.375 51.674 52.037 0.020 0.000 0.682 120 A CB 1.158 20.161 19.000 0.005 0.000 1.278 120 A HN 1.692 nan 8.150 nan 0.000 0.410 121 G N -0.354 108.582 108.800 0.226 0.000 2.513 121 G HA2 0.798 4.757 3.960 -0.001 0.000 0.317 121 G HA3 0.798 4.757 3.960 -0.001 0.000 0.317 121 G C -0.523 174.564 174.900 0.311 0.000 1.277 121 G CA 0.127 45.423 45.100 0.326 0.000 0.955 121 G HN 1.865 nan 8.290 nan 0.000 0.484 122 A N 1.724 124.725 122.820 0.303 0.000 2.374 122 A HA 0.781 5.100 4.320 -0.001 0.000 0.305 122 A C -1.204 176.517 177.584 0.227 0.000 1.053 122 A CA -0.575 51.594 52.037 0.222 0.000 0.726 122 A CB 1.694 20.782 19.000 0.146 0.000 1.229 122 A HN 1.073 nan 8.150 nan 0.000 0.431 123 L N 2.444 123.767 121.223 0.167 0.000 2.385 123 L HA 0.839 5.178 4.340 -0.001 0.000 0.273 123 L C 0.204 177.085 176.870 0.019 0.000 0.990 123 L CA -0.280 54.626 54.840 0.109 0.000 0.821 123 L CB 2.026 44.157 42.059 0.119 0.000 1.279 123 L HN 0.822 nan 8.230 nan 0.000 0.412 124 G N 3.488 112.268 108.800 -0.034 0.000 2.400 124 G HA2 0.610 4.570 3.960 -0.001 0.000 0.333 124 G HA3 0.610 4.570 3.960 -0.001 0.000 0.333 124 G C -1.579 173.234 174.900 -0.144 0.000 1.143 124 G CA -0.631 44.419 45.100 -0.084 0.000 0.914 124 G HN 0.668 nan 8.290 nan 0.000 0.480 125 R N 0.825 121.218 120.500 -0.178 0.000 2.538 125 R HA 0.594 4.933 4.340 -0.001 0.000 0.292 125 R C -0.694 175.471 176.300 -0.225 0.000 1.008 125 R CA -0.636 55.307 56.100 -0.261 0.000 0.896 125 R CB 1.865 31.939 30.300 -0.378 0.000 1.187 125 R HN 0.720 nan 8.270 nan 0.000 0.440 126 G N 1.562 110.234 108.800 -0.213 0.000 2.544 126 G HA2 0.542 4.501 3.960 -0.001 0.000 0.313 126 G HA3 0.542 4.501 3.960 -0.001 0.000 0.313 126 G C -0.502 174.299 174.900 -0.165 0.000 1.316 126 G CA -0.605 44.397 45.100 -0.164 0.000 0.944 126 G HN 0.701 nan 8.290 nan 0.000 0.489 127 G N -0.625 108.088 108.800 -0.145 0.000 2.531 127 G HA2 0.486 4.446 3.960 -0.001 0.000 0.281 127 G HA3 0.486 4.446 3.960 -0.001 0.000 0.281 127 G C 0.995 175.845 174.900 -0.083 0.000 1.382 127 G CA 0.279 45.306 45.100 -0.122 0.000 1.045 127 G HN 1.287 nan 8.290 nan 0.000 0.533 128 V N -3.506 116.370 119.914 -0.063 0.000 3.621 128 V HA 0.247 4.366 4.120 -0.001 0.000 0.285 128 V C 1.525 177.597 176.094 -0.038 0.000 1.346 128 V CA 1.330 63.603 62.300 -0.046 0.000 1.104 128 V CB -0.033 31.770 31.823 -0.034 0.000 0.913 128 V HN 0.515 nan 8.190 nan 0.000 0.432 129 T N -0.553 113.977 114.554 -0.040 0.000 3.114 129 T HA 0.181 4.530 4.350 -0.001 0.000 0.240 129 T C 1.021 175.701 174.700 -0.033 0.000 0.983 129 T CA 1.029 63.111 62.100 -0.031 0.000 1.151 129 T CB 0.226 69.078 68.868 -0.026 0.000 0.974 129 T HN 0.460 nan 8.240 nan 0.000 0.442 130 S N 0.654 116.330 115.700 -0.039 0.000 2.584 130 S HA 0.546 5.015 4.470 -0.001 0.000 0.273 130 S C 1.323 175.898 174.600 -0.042 0.000 1.311 130 S CA -0.148 58.030 58.200 -0.037 0.000 1.034 130 S CB 1.048 64.224 63.200 -0.041 0.000 0.939 130 S HN 0.389 nan 8.310 nan 0.000 0.513 131 A N 2.964 125.762 122.820 -0.036 0.000 2.168 131 A HA 0.135 4.454 4.320 -0.001 0.000 0.215 131 A C 0.288 177.847 177.584 -0.043 0.000 1.152 131 A CA 0.557 52.572 52.037 -0.038 0.000 0.716 131 A CB -0.214 18.768 19.000 -0.031 0.000 0.794 131 A HN 0.782 nan 8.150 nan 0.000 0.465 132 D N 0.167 120.541 120.400 -0.043 0.000 2.317 132 D HA 0.467 5.106 4.640 -0.001 0.000 0.234 132 D C 0.647 176.910 176.300 -0.063 0.000 1.112 132 D CA 0.338 54.310 54.000 -0.046 0.000 0.840 132 D CB 1.458 42.236 40.800 -0.037 0.000 1.078 132 D HN 0.216 nan 8.370 nan 0.000 0.486 133 G N 1.547 110.304 108.800 -0.073 0.000 2.574 133 G HA2 0.460 4.419 3.960 -0.001 0.000 0.248 133 G HA3 0.460 4.419 3.960 -0.001 0.000 0.248 133 G C -0.321 174.523 174.900 -0.093 0.000 1.422 133 G CA -0.390 44.651 45.100 -0.098 0.000 1.051 133 G HN 0.383 nan 8.290 nan 0.000 0.560 134 E N -1.503 118.628 120.200 -0.115 0.000 2.340 134 E HA 0.460 4.809 4.350 -0.001 0.000 0.273 134 E C -1.770 174.772 176.600 -0.098 0.000 0.891 134 E CA -0.675 55.658 56.400 -0.111 0.000 0.757 134 E CB 2.823 32.426 29.700 -0.162 0.000 1.231 134 E HN 0.229 nan 8.360 nan 0.000 0.439 135 L N 2.827 124.012 121.223 -0.063 0.000 2.381 135 L HA 0.581 4.920 4.340 -0.001 0.000 0.274 135 L C -1.508 175.361 176.870 -0.002 0.000 0.988 135 L CA -0.107 54.716 54.840 -0.029 0.000 0.824 135 L CB 1.362 43.418 42.059 -0.005 0.000 1.263 135 L HN 0.620 nan 8.230 nan 0.000 0.410 136 M N 2.834 122.449 119.600 0.025 0.000 2.518 136 M HA 0.434 4.914 4.480 -0.001 0.000 0.300 136 M C -0.422 176.001 176.300 0.205 0.000 1.175 136 M CA -0.493 54.871 55.300 0.107 0.000 0.890 136 M CB 2.422 35.017 32.600 -0.009 0.000 1.710 136 M HN 0.634 nan 8.290 nan 0.000 0.453 137 S N 2.213 118.089 115.700 0.292 0.000 2.562 137 S HA 0.722 5.192 4.470 -0.001 0.000 0.275 137 S C -0.857 173.972 174.600 0.382 0.000 1.281 137 S CA -0.637 57.738 58.200 0.291 0.000 1.045 137 S CB 0.466 63.810 63.200 0.241 0.000 0.962 137 S HN 0.571 nan 8.310 nan 0.000 0.503 138 L N 4.572 126.014 121.223 0.365 0.000 2.330 138 L HA 0.713 5.052 4.340 -0.001 0.000 0.271 138 L C -0.478 176.666 176.870 0.455 0.000 1.013 138 L CA -0.964 54.095 54.840 0.365 0.000 0.816 138 L CB 1.409 43.693 42.059 0.376 0.000 1.287 138 L HN 0.773 nan 8.230 nan 0.000 0.435 139 F N -0.020 120.079 119.950 0.248 0.000 2.654 139 F HA 0.934 5.460 4.527 -0.001 0.000 0.334 139 F C -0.611 175.298 175.800 0.181 0.000 1.078 139 F CA -1.169 56.963 58.000 0.220 0.000 0.986 139 F CB 1.884 40.977 39.000 0.156 0.000 1.362 139 F HN 0.339 nan 8.300 nan 0.000 0.498 140 A N 1.091 124.085 122.820 0.290 0.000 2.569 140 A HA 0.397 4.717 4.320 -0.001 0.000 0.282 140 A C 0.035 177.766 177.584 0.244 0.000 1.165 140 A CA -0.388 51.712 52.037 0.105 0.000 0.747 140 A CB 0.271 19.358 19.000 0.145 0.000 1.215 140 A HN 0.977 nan 8.150 nan 0.000 0.431 141 E N 2.116 122.446 120.200 0.218 0.000 2.435 141 E HA 0.369 4.718 4.350 -0.001 0.000 0.195 141 E C 0.735 177.478 176.600 0.238 0.000 1.029 141 E CA 0.657 57.240 56.400 0.306 0.000 0.865 141 E CB 0.381 30.306 29.700 0.376 0.000 0.833 141 E HN 0.777 nan 8.360 nan 0.000 0.510 142 G N 0.303 109.158 108.800 0.091 0.000 2.550 142 G HA2 0.219 4.178 3.960 -0.001 0.000 0.293 142 G HA3 0.219 4.178 3.960 -0.001 0.000 0.293 142 G C -0.000 174.539 174.900 -0.601 0.000 1.402 142 G CA -0.210 44.828 45.100 -0.104 0.000 0.784 142 G HN 0.058 nan 8.290 nan 0.000 0.482 143 S N -0.543 114.639 115.700 -0.864 0.000 2.603 143 S HA -0.018 4.451 4.470 -0.001 0.000 0.220 143 S C 1.419 175.740 174.600 -0.466 0.000 0.967 143 S CA 1.184 58.809 58.200 -0.958 0.000 0.920 143 S CB -0.442 62.198 63.200 -0.933 0.000 0.773 143 S HN 0.813 nan 8.310 nan 0.000 0.529 144 H N 0.773 119.473 119.070 -0.618 0.000 2.539 144 H HA 0.568 5.124 4.556 -0.001 0.000 0.267 144 H C 0.560 175.669 175.328 -0.365 0.000 0.982 144 H CA 0.184 55.764 56.048 -0.780 0.000 1.146 144 H CB -0.707 28.730 29.762 -0.541 0.000 1.382 144 H HN 0.488 nan 8.280 nan 0.000 0.577 145 A N 2.364 124.726 122.820 -0.762 0.000 2.312 145 A HA 0.515 4.835 4.320 -0.001 0.000 0.328 145 A C 0.617 178.065 177.584 -0.227 0.000 1.158 145 A CA -0.922 50.821 52.037 -0.490 0.000 0.821 145 A CB 0.562 19.256 19.000 -0.510 0.000 1.170 145 A HN 0.453 nan 8.150 nan 0.000 0.490 146 I N -1.502 118.926 120.570 -0.236 0.000 2.648 146 I HA 0.373 4.542 4.170 -0.001 0.000 0.284 146 I C -0.495 175.425 176.117 -0.327 0.000 1.153 146 I CA 0.113 61.183 61.300 -0.383 0.000 1.426 146 I CB -0.434 37.193 38.000 -0.621 0.000 1.381 146 I HN 0.674 nan 8.210 nan 0.000 0.571 147 F N 3.295 123.225 119.950 -0.033 0.000 2.926 147 F HA -0.253 4.273 4.527 -0.001 0.000 0.288 147 F C 0.384 176.125 175.800 -0.098 0.000 0.756 147 F CA 0.352 58.283 58.000 -0.115 0.000 1.292 147 F CB -3.172 35.819 39.000 -0.015 0.000 1.482 147 F HN 0.725 nan 8.300 nan 0.000 0.400 148 Y N 1.546 121.836 120.300 -0.016 0.000 2.810 148 Y HA 0.324 4.873 4.550 -0.001 0.000 0.332 148 Y C 1.362 177.166 175.900 -0.159 0.000 1.243 148 Y CA 1.475 59.506 58.100 -0.114 0.000 1.537 148 Y CB 0.543 38.853 38.460 -0.250 0.000 1.265 148 Y HN 0.597 nan 8.280 nan 0.000 0.572 149 G N 3.092 111.342 108.800 -0.916 0.000 2.284 149 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.230 149 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.230 149 G C 0.975 175.685 174.900 -0.318 0.000 1.021 149 G CA 0.236 44.908 45.100 -0.713 0.000 0.619 149 G HN 1.499 nan 8.290 nan 0.000 0.510 150 G N -0.226 108.442 108.800 -0.220 0.000 3.159 150 G HA2 0.525 4.484 3.960 -0.001 0.000 0.232 150 G HA3 0.525 4.484 3.960 -0.001 0.000 0.232 150 G C 0.373 175.318 174.900 0.076 0.000 1.116 150 G CA 0.175 45.263 45.100 -0.021 0.000 0.767 150 G HN 0.599 nan 8.290 nan 0.000 0.547 151 L N 2.243 123.445 121.223 -0.034 0.000 2.417 151 L HA 0.347 4.686 4.340 -0.001 0.000 0.259 151 L C -2.501 174.265 176.870 -0.173 0.000 1.023 151 L CA -1.886 52.882 54.840 -0.121 0.000 0.901 151 L CB 2.233 44.441 42.059 0.248 0.000 1.227 151 L HN -0.137 nan 8.230 nan 0.000 0.454 152 P HA 0.171 nan 4.420 nan 0.000 0.272 152 P C 0.335 177.629 177.300 -0.009 0.000 1.230 152 P CA -0.142 62.856 63.100 -0.169 0.000 0.788 152 P CB 0.833 32.420 31.700 -0.189 0.000 0.949 153 T N -3.868 110.699 114.554 0.022 0.000 3.460 153 T HA 0.070 4.419 4.350 -0.001 0.000 0.304 153 T C 0.840 175.558 174.700 0.030 0.000 0.991 153 T CA -0.487 61.646 62.100 0.055 0.000 0.975 153 T CB -1.015 67.911 68.868 0.097 0.000 1.196 153 T HN 0.360 nan 8.240 nan 0.000 0.490 154 N N 1.176 119.887 118.700 0.019 0.000 2.453 154 N HA -0.044 4.695 4.740 -0.001 0.000 0.183 154 N C 0.203 175.728 175.510 0.024 0.000 1.041 154 N CA 0.321 53.382 53.050 0.019 0.000 0.900 154 N CB -0.052 38.441 38.487 0.011 0.000 0.961 154 N HN 0.369 nan 8.380 nan 0.000 0.443 155 V N 1.075 121.008 119.914 0.032 0.000 2.384 155 V HA 0.439 4.559 4.120 -0.001 0.000 0.287 155 V C 0.641 176.736 176.094 0.002 0.000 1.020 155 V CA -0.964 61.352 62.300 0.027 0.000 0.850 155 V CB 1.048 32.900 31.823 0.049 0.000 0.987 155 V HN 0.443 nan 8.190 nan 0.000 0.436 156 K N 2.485 122.870 120.400 -0.025 0.000 2.355 156 K HA 0.224 4.544 4.320 -0.001 0.000 0.270 156 K C 0.699 177.254 176.600 -0.075 0.000 1.003 156 K CA 0.561 56.803 56.287 -0.077 0.000 0.957 156 K CB -0.665 31.791 32.500 -0.074 0.000 0.939 156 K HN 0.996 nan 8.250 nan 0.000 0.482 157 N N -0.177 118.441 118.700 -0.136 0.000 2.741 157 N HA -0.265 4.475 4.740 -0.001 0.000 0.250 157 N C 1.022 176.514 175.510 -0.030 0.000 1.115 157 N CA 0.932 53.920 53.050 -0.102 0.000 0.724 157 N CB -1.500 36.941 38.487 -0.078 0.000 1.090 157 N HN 0.811 nan 8.380 nan 0.000 0.558 158 S N -0.652 115.056 115.700 0.012 0.000 2.436 158 S HA -0.114 4.355 4.470 -0.001 0.000 0.228 158 S C 0.928 175.578 174.600 0.083 0.000 1.014 158 S CA 0.455 58.699 58.200 0.074 0.000 0.950 158 S CB 0.002 63.293 63.200 0.152 0.000 0.784 158 S HN 0.469 nan 8.310 nan 0.000 0.504 159 E N 2.175 122.446 120.200 0.119 0.000 2.392 159 E HA 0.200 4.549 4.350 -0.001 0.000 0.256 159 E C -0.079 176.522 176.600 0.002 0.000 1.145 159 E CA -0.547 55.896 56.400 0.072 0.000 0.929 159 E CB 0.447 30.305 29.700 0.262 0.000 0.998 159 E HN 0.373 nan 8.360 nan 0.000 0.442 160 L N 0.841 122.032 121.223 -0.054 0.000 2.499 160 L HA 0.018 4.357 4.340 -0.001 0.000 0.281 160 L C 0.761 177.662 176.870 0.051 0.000 1.234 160 L CA 0.372 55.205 54.840 -0.012 0.000 0.839 160 L CB 0.052 42.099 42.059 -0.020 0.000 1.104 160 L HN 0.315 nan 8.230 nan 0.000 0.500 161 K N 1.850 122.278 120.400 0.047 0.000 2.207 161 K HA 0.674 4.994 4.320 -0.001 0.000 0.255 161 K C -0.153 176.498 176.600 0.085 0.000 0.941 161 K CA -0.337 55.994 56.287 0.073 0.000 0.825 161 K CB 1.772 34.299 32.500 0.044 0.000 1.119 161 K HN 0.781 nan 8.250 nan 0.000 0.430 162 G N 0.662 109.538 108.800 0.128 0.000 2.895 162 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.686 162 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.686 162 G C 0.743 175.716 174.900 0.123 0.000 1.108 162 G CA -0.362 44.813 45.100 0.125 0.000 0.761 162 G HN 0.610 nan 8.290 nan 0.000 0.611 163 G N 0.399 109.272 108.800 0.122 0.000 2.432 163 G HA2 0.031 3.990 3.960 -0.001 0.000 0.219 163 G HA3 0.031 3.990 3.960 -0.001 0.000 0.219 163 G C 2.126 177.069 174.900 0.071 0.000 1.135 163 G CA 1.860 47.021 45.100 0.101 0.000 0.767 163 G HN 1.762 nan 8.290 nan 0.000 0.550 164 S N 0.734 116.467 115.700 0.054 0.000 2.368 164 S HA 0.046 4.516 4.470 -0.001 0.000 0.225 164 S C 2.727 177.349 174.600 0.036 0.000 1.030 164 S CA 1.621 59.844 58.200 0.037 0.000 0.999 164 S CB -0.433 62.784 63.200 0.028 0.000 0.844 164 S HN 0.529 nan 8.310 nan 0.000 0.459 165 A N 1.150 123.994 122.820 0.040 0.000 1.933 165 A HA 0.242 4.561 4.320 -0.001 0.000 0.218 165 A C 2.427 180.032 177.584 0.036 0.000 1.175 165 A CA 1.763 53.818 52.037 0.029 0.000 0.628 165 A CB -1.244 17.772 19.000 0.027 0.000 0.814 165 A HN 0.751 nan 8.150 nan 0.000 0.444 166 A N -0.274 122.581 122.820 0.059 0.000 1.930 166 A HA 0.241 4.560 4.320 -0.001 0.000 0.217 166 A C 2.423 180.049 177.584 0.070 0.000 1.175 166 A CA 1.805 53.885 52.037 0.071 0.000 0.627 166 A CB -0.810 18.260 19.000 0.117 0.000 0.815 166 A HN 0.997 nan 8.150 nan 0.000 0.443 167 A N -0.392 122.466 122.820 0.065 0.000 2.014 167 A HA 0.329 4.648 4.320 -0.001 0.000 0.218 167 A C 2.368 179.976 177.584 0.041 0.000 1.163 167 A CA 1.503 53.574 52.037 0.057 0.000 0.652 167 A CB -0.712 18.316 19.000 0.045 0.000 0.808 167 A HN 0.919 nan 8.150 nan 0.000 0.449 168 A N 0.051 122.888 122.820 0.028 0.000 1.930 168 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 168 A C 2.211 179.794 177.584 -0.002 0.000 1.175 168 A CA 1.633 53.674 52.037 0.007 0.000 0.627 168 A CB -0.417 18.581 19.000 -0.003 0.000 0.815 168 A HN 0.557 nan 8.150 nan 0.000 0.443 169 R N -0.178 120.335 120.500 0.021 0.000 2.073 169 R HA -0.109 4.231 4.340 -0.001 0.000 0.229 169 R C 2.335 178.715 176.300 0.132 0.000 1.120 169 R CA 2.045 58.174 56.100 0.048 0.000 0.967 169 R CB -0.573 29.776 30.300 0.081 0.000 0.862 169 R HN 0.613 nan 8.270 nan 0.000 0.436 170 T N -1.418 113.207 114.554 0.118 0.000 2.788 170 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 170 T C 1.728 176.514 174.700 0.143 0.000 1.044 170 T CA 1.500 63.687 62.100 0.144 0.000 1.139 170 T CB -0.282 68.650 68.868 0.108 0.000 0.867 170 T HN 0.466 nan 8.240 nan 0.000 0.454 171 E N 0.523 120.771 120.200 0.081 0.000 2.072 171 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 171 E C 2.163 178.782 176.600 0.032 0.000 0.985 171 E CA 0.835 57.271 56.400 0.060 0.000 0.801 171 E CB -0.254 29.461 29.700 0.024 0.000 0.750 171 E HN 0.430 nan 8.360 nan 0.000 0.452 172 L N 0.044 121.240 121.223 -0.045 0.000 2.042 172 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 172 L C 1.775 178.516 176.870 -0.214 0.000 1.076 172 L CA 1.704 56.429 54.840 -0.191 0.000 0.749 172 L CB -0.371 41.469 42.059 -0.366 0.000 0.893 172 L HN 0.157 nan 8.230 nan 0.000 0.432 173 F N -0.357 119.616 119.950 0.039 0.000 2.789 173 F HA 0.329 4.855 4.527 -0.001 0.000 0.300 173 F C 1.896 177.737 175.800 0.067 0.000 1.132 173 F CA 0.599 58.626 58.000 0.045 0.000 1.404 173 F CB 0.080 39.100 39.000 0.032 0.000 1.114 173 F HN 0.233 nan 8.300 nan 0.000 0.584 174 G N -1.022 107.923 108.800 0.241 0.000 2.205 174 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.180 174 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.180 174 G C 0.586 175.705 174.900 0.366 0.000 1.004 174 G CA 0.198 45.443 45.100 0.242 0.000 0.670 174 G HN 0.346 nan 8.290 nan 0.000 0.496 175 S N -0.783 115.123 115.700 0.342 0.000 2.566 175 S HA 0.787 5.257 4.470 -0.001 0.000 0.277 175 S C 0.868 175.568 174.600 0.166 0.000 1.150 175 S CA -0.570 57.845 58.200 0.360 0.000 1.032 175 S CB 0.245 63.642 63.200 0.330 0.000 1.157 175 S HN 0.512 nan 8.310 nan 0.000 0.507 176 L N 2.400 123.668 121.223 0.074 0.000 2.456 176 L HA 0.247 4.586 4.340 -0.001 0.000 0.272 176 L C 0.824 177.718 176.870 0.040 0.000 1.189 176 L CA -0.485 54.364 54.840 0.016 0.000 0.846 176 L CB 0.784 42.827 42.059 -0.027 0.000 1.111 176 L HN 0.721 nan 8.230 nan 0.000 0.475 177 S N 1.976 117.689 115.700 0.022 0.000 2.681 177 S HA 0.183 4.653 4.470 -0.001 0.000 0.270 177 S C 0.917 175.522 174.600 0.008 0.000 1.209 177 S CA -0.661 57.551 58.200 0.020 0.000 0.988 177 S CB 1.425 64.632 63.200 0.011 0.000 1.006 177 S HN 0.715 nan 8.310 nan 0.000 0.558 178 K N 0.840 121.245 120.400 0.008 0.000 2.044 178 K HA -0.219 4.100 4.320 -0.001 0.000 0.210 178 K C 1.503 178.094 176.600 -0.014 0.000 1.049 178 K CA 2.050 58.337 56.287 0.000 0.000 0.927 178 K CB -0.509 31.992 32.500 0.003 0.000 0.713 178 K HN 0.601 nan 8.250 nan 0.000 0.443 179 N N 1.289 119.981 118.700 -0.014 0.000 2.223 179 N HA -0.131 4.608 4.740 -0.001 0.000 0.185 179 N C 1.177 176.669 175.510 -0.031 0.000 1.016 179 N CA 1.369 54.407 53.050 -0.021 0.000 0.863 179 N CB -0.330 38.147 38.487 -0.017 0.000 0.983 179 N HN 0.334 nan 8.380 nan 0.000 0.429 180 D N 0.656 121.038 120.400 -0.030 0.000 2.149 180 D HA -0.003 4.636 4.640 -0.001 0.000 0.201 180 D C 2.091 178.353 176.300 -0.062 0.000 0.972 180 D CA 0.397 54.369 54.000 -0.046 0.000 0.835 180 D CB -0.097 40.675 40.800 -0.048 0.000 0.966 180 D HN 0.284 nan 8.370 nan 0.000 0.476 181 I N 0.584 121.123 120.570 -0.052 0.000 2.226 181 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 181 I C 2.342 178.413 176.117 -0.077 0.000 1.100 181 I CA 0.473 61.733 61.300 -0.066 0.000 1.374 181 I CB -0.085 37.890 38.000 -0.041 0.000 1.057 181 I HN -0.001 nan 8.210 nan 0.000 0.413 182 L N 1.215 122.402 121.223 -0.061 0.000 2.046 182 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 182 L C 2.302 179.132 176.870 -0.067 0.000 1.077 182 L CA 2.245 57.047 54.840 -0.063 0.000 0.747 182 L CB -1.286 40.744 42.059 -0.048 0.000 0.896 182 L HN 0.183 nan 8.230 nan 0.000 0.432 183 G N -1.422 107.340 108.800 -0.062 0.000 2.418 183 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 183 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 183 G C 1.452 176.306 174.900 -0.076 0.000 1.158 183 G CA 0.745 45.808 45.100 -0.062 0.000 0.771 183 G HN 0.554 nan 8.290 nan 0.000 0.545 184 Q N -0.250 119.494 119.800 -0.093 0.000 2.050 184 Q HA -0.022 4.317 4.340 -0.001 0.000 0.202 184 Q C 2.668 178.600 176.000 -0.113 0.000 0.980 184 Q CA 1.029 56.765 55.803 -0.112 0.000 0.840 184 Q CB -0.201 28.450 28.738 -0.144 0.000 0.898 184 Q HN 0.527 nan 8.270 nan 0.000 0.424 185 I N 0.810 121.309 120.570 -0.117 0.000 2.226 185 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 185 I C 2.334 178.397 176.117 -0.091 0.000 1.100 185 I CA 1.311 62.539 61.300 -0.119 0.000 1.374 185 I CB -0.242 37.684 38.000 -0.123 0.000 1.057 185 I HN 0.263 nan 8.210 nan 0.000 0.413 186 Q N 0.319 120.073 119.800 -0.077 0.000 2.226 186 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 186 Q C 2.596 178.562 176.000 -0.057 0.000 0.975 186 Q CA 1.600 57.366 55.803 -0.062 0.000 0.866 186 Q CB -0.298 28.408 28.738 -0.053 0.000 0.915 186 Q HN 0.581 nan 8.270 nan 0.000 0.440 187 R N 0.295 120.758 120.500 -0.061 0.000 2.237 187 R HA -0.002 4.337 4.340 -0.001 0.000 0.219 187 R C 1.881 178.150 176.300 -0.051 0.000 1.080 187 R CA 1.199 57.267 56.100 -0.054 0.000 0.995 187 R CB -0.817 29.449 30.300 -0.057 0.000 0.875 187 R HN 0.123 nan 8.270 nan 0.000 0.462 188 V N 0.276 120.155 119.914 -0.058 0.000 2.672 188 V HA 0.142 4.262 4.120 -0.001 0.000 0.242 188 V C 0.161 176.227 176.094 -0.048 0.000 1.059 188 V CA 0.804 63.073 62.300 -0.051 0.000 1.081 188 V CB 0.252 32.040 31.823 -0.058 0.000 0.752 188 V HN 0.641 nan 8.190 nan 0.000 0.472 189 N N 0.144 118.810 118.700 -0.056 0.000 2.577 189 N HA 0.408 5.147 4.740 -0.001 0.000 0.275 189 N C 0.196 175.676 175.510 -0.050 0.000 1.091 189 N CA 0.333 53.352 53.050 -0.051 0.000 0.843 189 N CB 1.816 40.268 38.487 -0.059 0.000 1.295 189 N HN 0.135 nan 8.380 nan 0.000 0.530 190 A N 3.049 125.844 122.820 -0.042 0.000 2.235 190 A HA -0.032 4.287 4.320 -0.001 0.000 0.208 190 A C 1.656 179.217 177.584 -0.037 0.000 1.172 190 A CA 0.487 52.501 52.037 -0.039 0.000 0.786 190 A CB -0.403 18.578 19.000 -0.033 0.000 0.804 190 A HN 0.685 nan 8.150 nan 0.000 0.479 191 N N 0.146 118.823 118.700 -0.038 0.000 2.459 191 N HA -0.043 4.696 4.740 -0.001 0.000 0.181 191 N C 0.239 175.724 175.510 -0.041 0.000 1.046 191 N CA 0.502 53.530 53.050 -0.036 0.000 0.904 191 N CB -0.157 38.309 38.487 -0.035 0.000 0.964 191 N HN 0.302 nan 8.380 nan 0.000 0.444 192 I N 1.457 121.998 120.570 -0.049 0.000 2.436 192 I HA 0.022 4.191 4.170 -0.001 0.000 0.289 192 I C 0.911 177.000 176.117 -0.047 0.000 1.083 192 I CA 0.412 61.680 61.300 -0.054 0.000 1.372 192 I CB 0.485 38.444 38.000 -0.068 0.000 1.408 192 I HN 0.185 nan 8.210 nan 0.000 0.516 193 T N 0.790 115.319 114.554 -0.041 0.000 3.044 193 T HA 0.225 4.574 4.350 -0.001 0.000 0.260 193 T C 0.429 175.108 174.700 -0.034 0.000 1.019 193 T CA -0.217 61.862 62.100 -0.035 0.000 0.921 193 T CB 0.071 68.922 68.868 -0.029 0.000 1.053 193 T HN 0.608 nan 8.240 nan 0.000 0.533 194 S N 0.608 116.285 115.700 -0.038 0.000 2.587 194 S HA 0.677 5.146 4.470 -0.001 0.000 0.269 194 S C -1.791 172.783 174.600 -0.043 0.000 1.154 194 S CA -1.144 57.035 58.200 -0.035 0.000 0.824 194 S CB 1.078 64.261 63.200 -0.028 0.000 1.118 194 S HN 0.267 nan 8.310 nan 0.000 0.462 195 L N 2.144 123.343 121.223 -0.039 0.000 2.333 195 L HA 0.606 4.945 4.340 -0.001 0.000 0.280 195 L C -0.569 176.282 176.870 -0.032 0.000 1.004 195 L CA -1.177 53.636 54.840 -0.045 0.000 0.820 195 L CB 1.863 43.894 42.059 -0.046 0.000 1.247 195 L HN 0.575 nan 8.230 nan 0.000 0.416 196 V N 2.599 122.492 119.914 -0.035 0.000 2.614 196 V HA 0.096 4.216 4.120 -0.001 0.000 0.291 196 V C 0.341 176.427 176.094 -0.013 0.000 1.049 196 V CA -0.627 61.660 62.300 -0.021 0.000 1.038 196 V CB 1.095 32.904 31.823 -0.022 0.000 0.980 196 V HN 0.653 nan 8.190 nan 0.000 0.481 197 N N 3.403 122.106 118.700 0.005 0.000 2.431 197 N HA 0.176 4.915 4.740 -0.001 0.000 0.265 197 N C -0.443 175.089 175.510 0.038 0.000 1.184 197 N CA -0.023 53.041 53.050 0.023 0.000 0.943 197 N CB 1.239 39.744 38.487 0.030 0.000 1.080 197 N HN 0.414 nan 8.380 nan 0.000 0.477 198 V N 4.887 124.831 119.914 0.050 0.000 2.509 198 V HA 0.314 4.433 4.120 -0.001 0.000 0.284 198 V C -1.843 174.361 176.094 0.182 0.000 1.047 198 V CA -1.599 60.755 62.300 0.091 0.000 0.952 198 V CB 1.448 33.283 31.823 0.020 0.000 0.988 198 V HN 0.520 nan 8.190 nan 0.000 0.469 199 P HA 0.440 nan 4.420 nan 0.000 0.272 199 P C 0.558 178.008 177.300 0.251 0.000 1.223 199 P CA 1.144 64.350 63.100 0.178 0.000 0.784 199 P CB 0.669 32.443 31.700 0.123 0.000 0.923 200 G N 0.924 109.817 108.800 0.154 0.000 2.499 200 G HA2 0.098 4.058 3.960 -0.001 0.000 0.232 200 G HA3 0.098 4.058 3.960 -0.001 0.000 0.232 200 G C -0.700 174.258 174.900 0.097 0.000 1.251 200 G CA -0.018 45.120 45.100 0.064 0.000 0.917 200 G HN 1.052 nan 8.290 nan 0.000 0.580 201 S N -1.400 114.220 115.700 -0.133 0.000 2.565 201 S HA 0.828 5.297 4.470 -0.001 0.000 0.269 201 S C -1.238 173.227 174.600 -0.224 0.000 1.153 201 S CA -0.618 57.653 58.200 0.118 0.000 0.835 201 S CB 2.218 65.599 63.200 0.301 0.000 1.122 201 S HN 1.450 nan 8.310 nan 0.000 0.462 202 F N 0.963 121.110 119.950 0.328 0.000 2.601 202 F HA 0.525 5.051 4.527 -0.001 0.000 0.309 202 F C 0.005 175.486 175.800 -0.531 0.000 1.089 202 F CA -0.740 57.271 58.000 0.019 0.000 0.940 202 F CB 2.093 41.122 39.000 0.048 0.000 1.273 202 F HN 0.752 nan 8.300 nan 0.000 0.450 203 N N 2.105 120.412 118.700 -0.655 0.000 2.437 203 N HA 0.167 4.906 4.740 -0.001 0.000 0.259 203 N C -1.392 173.963 175.510 -0.258 0.000 0.983 203 N CA -0.117 52.488 53.050 -0.741 0.000 0.937 203 N CB 1.365 39.344 38.487 -0.847 0.000 1.122 203 N HN 0.680 nan 8.380 nan 0.000 0.499 204 E N 2.669 122.753 120.200 -0.194 0.000 2.113 204 E HA 0.190 4.539 4.350 -0.001 0.000 0.273 204 E C 0.077 176.588 176.600 -0.149 0.000 0.924 204 E CA -0.596 55.741 56.400 -0.105 0.000 0.764 204 E CB 0.491 30.181 29.700 -0.017 0.000 1.104 204 E HN 0.641 nan 8.360 nan 0.000 0.406 205 N N 5.338 123.949 118.700 -0.147 0.000 2.203 205 N HA 0.021 4.760 4.740 -0.001 0.000 0.207 205 N C -0.263 175.198 175.510 -0.082 0.000 1.130 205 N CA -0.121 52.858 53.050 -0.119 0.000 0.861 205 N CB 0.086 38.539 38.487 -0.057 0.000 1.005 205 N HN 0.487 nan 8.380 nan 0.000 0.507 206 M N -0.545 118.993 119.600 -0.103 0.000 2.297 206 M HA -0.182 4.297 4.480 -0.001 0.000 0.200 206 M C 0.120 176.386 176.300 -0.056 0.000 0.414 206 M CA 0.733 56.030 55.300 -0.006 0.000 0.449 206 M CB -2.481 30.209 32.600 0.150 0.000 1.436 206 M HN 0.504 nan 8.290 nan 0.000 0.912 207 A N -1.137 121.528 122.820 -0.259 0.000 2.594 207 A HA 0.448 4.768 4.320 -0.001 0.000 0.287 207 A C -0.010 177.470 177.584 -0.173 0.000 1.227 207 A CA -0.349 51.590 52.037 -0.163 0.000 0.952 207 A CB 0.203 19.119 19.000 -0.141 0.000 1.161 207 A HN 0.426 nan 8.150 nan 0.000 0.524 208 Y N 0.361 120.675 120.300 0.023 0.000 2.480 208 Y HA 0.243 4.792 4.550 -0.001 0.000 0.338 208 Y C 1.723 177.631 175.900 0.014 0.000 1.220 208 Y CA 1.179 59.285 58.100 0.010 0.000 1.430 208 Y CB 0.616 39.072 38.460 -0.007 0.000 1.311 208 Y HN 0.251 nan 8.280 nan 0.000 0.575 209 T N -3.444 111.204 114.554 0.157 0.000 3.252 209 T HA 0.089 4.439 4.350 -0.001 0.000 0.286 209 T C 0.023 174.768 174.700 0.076 0.000 1.013 209 T CA -0.228 61.928 62.100 0.093 0.000 0.914 209 T CB -0.271 68.631 68.868 0.057 0.000 1.131 209 T HN 0.633 nan 8.240 nan 0.000 0.529 210 D N 0.618 121.072 120.400 0.089 0.000 2.424 210 D HA 0.315 4.954 4.640 -0.001 0.000 0.220 210 D C 1.542 177.850 176.300 0.013 0.000 1.150 210 D CA -0.006 54.021 54.000 0.044 0.000 0.831 210 D CB -0.329 40.495 40.800 0.039 0.000 0.981 210 D HN 0.486 nan 8.370 nan 0.000 0.500 211 G N -0.090 108.722 108.800 0.021 0.000 2.157 211 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.248 211 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.248 211 G C 0.340 175.216 174.900 -0.039 0.000 0.979 211 G CA 0.104 45.202 45.100 -0.004 0.000 0.650 211 G HN 0.387 nan 8.290 nan 0.000 0.529 212 S N -0.613 115.049 115.700 -0.064 0.000 2.558 212 S HA 0.423 4.892 4.470 -0.001 0.000 0.288 212 S C 0.520 175.047 174.600 -0.122 0.000 1.318 212 S CA 0.184 58.281 58.200 -0.171 0.000 1.056 212 S CB 1.916 64.872 63.200 -0.407 0.000 0.853 212 S HN 0.716 nan 8.310 nan 0.000 0.505 213 V N 3.789 123.605 119.914 -0.164 0.000 2.628 213 V HA 0.654 4.773 4.120 -0.001 0.000 0.306 213 V C -0.169 175.773 176.094 -0.254 0.000 1.045 213 V CA -0.601 61.598 62.300 -0.168 0.000 0.905 213 V CB 1.881 33.623 31.823 -0.136 0.000 0.997 213 V HN 0.752 nan 8.190 nan 0.000 0.436 214 V N 1.612 121.297 119.914 -0.382 0.000 2.914 214 V HA 0.961 5.080 4.120 -0.001 0.000 0.314 214 V C -0.485 175.290 176.094 -0.531 0.000 1.084 214 V CA -0.567 61.488 62.300 -0.408 0.000 0.963 214 V CB 2.003 33.605 31.823 -0.369 0.000 1.025 214 V HN 0.845 nan 8.190 nan 0.000 0.432 215 S N 1.749 117.240 115.700 -0.349 0.000 2.541 215 S HA 0.908 5.377 4.470 -0.001 0.000 0.280 215 S C -1.213 173.297 174.600 -0.150 0.000 1.112 215 S CA -0.367 57.652 58.200 -0.302 0.000 0.925 215 S CB 1.735 64.808 63.200 -0.212 0.000 1.067 215 S HN 1.385 nan 8.310 nan 0.000 0.479 216 V N 2.101 121.970 119.914 -0.076 0.000 2.971 216 V HA 0.950 5.069 4.120 -0.001 0.000 0.309 216 V C -0.228 176.053 176.094 0.312 0.000 1.130 216 V CA -0.674 61.744 62.300 0.197 0.000 0.964 216 V CB 1.585 33.656 31.823 0.413 0.000 1.029 216 V HN 1.187 nan 8.190 nan 0.000 0.427 217 A N 2.555 125.590 122.820 0.359 0.000 2.435 217 A HA 0.914 5.233 4.320 -0.001 0.000 0.304 217 A C -1.888 175.847 177.584 0.251 0.000 1.064 217 A CA -0.606 51.600 52.037 0.282 0.000 0.727 217 A CB 1.793 20.884 19.000 0.152 0.000 1.284 217 A HN 1.132 nan 8.150 nan 0.000 0.415 218 Y N 0.896 121.146 120.300 -0.084 0.000 2.462 218 Y HA 0.690 5.240 4.550 -0.001 0.000 0.346 218 Y C -0.309 175.561 175.900 -0.051 0.000 0.976 218 Y CA -0.343 57.552 58.100 -0.341 0.000 1.044 218 Y CB 1.964 39.861 38.460 -0.938 0.000 1.230 218 Y HN 1.142 nan 8.280 nan 0.000 0.455 219 A N 5.418 127.748 122.820 -0.818 0.000 2.488 219 A HA 0.693 5.012 4.320 -0.001 0.000 0.298 219 A C -2.612 174.520 177.584 -0.754 0.000 1.044 219 A CA -0.601 51.131 52.037 -0.509 0.000 0.693 219 A CB 1.533 20.505 19.000 -0.046 0.000 1.272 219 A HN 0.811 nan 8.150 nan 0.000 0.402 220 L N 1.795 122.746 121.223 -0.453 0.000 2.381 220 L HA 0.939 5.278 4.340 -0.001 0.000 0.274 220 L C 0.068 176.639 176.870 -0.499 0.000 0.988 220 L CA 0.561 55.216 54.840 -0.309 0.000 0.824 220 L CB 1.868 43.967 42.059 0.066 0.000 1.263 220 L HN 1.292 nan 8.230 nan 0.000 0.410 221 G N 4.297 112.614 108.800 -0.805 0.000 2.663 221 G HA2 0.518 4.477 3.960 -0.001 0.000 0.299 221 G HA3 0.518 4.477 3.960 -0.001 0.000 0.299 221 G C -1.675 173.018 174.900 -0.344 0.000 1.372 221 G CA -0.728 43.839 45.100 -0.889 0.000 0.781 221 G HN 0.554 nan 8.290 nan 0.000 0.491 222 I N 1.640 122.233 120.570 0.038 0.000 2.330 222 I HA 0.492 4.661 4.170 -0.001 0.000 0.289 222 I C 0.795 177.149 176.117 0.395 0.000 1.001 222 I CA -0.667 60.749 61.300 0.193 0.000 1.193 222 I CB 1.499 39.600 38.000 0.169 0.000 1.345 222 I HN 0.612 nan 8.210 nan 0.000 0.461 223 A N 6.229 129.286 122.820 0.394 0.000 2.386 223 A HA 0.139 4.458 4.320 -0.001 0.000 0.248 223 A C 0.455 178.127 177.584 0.147 0.000 1.082 223 A CA -0.381 51.835 52.037 0.299 0.000 0.789 223 A CB 0.227 19.355 19.000 0.212 0.000 1.025 223 A HN 0.857 nan 8.150 nan 0.000 0.490 224 N N 0.369 119.112 118.700 0.073 0.000 2.294 224 N HA 0.104 4.843 4.740 -0.001 0.000 0.263 224 N C 1.199 176.736 175.510 0.045 0.000 1.281 224 N CA 1.624 54.706 53.050 0.053 0.000 0.846 224 N CB 0.120 38.615 38.487 0.014 0.000 1.061 224 N HN 1.300 nan 8.380 nan 0.000 0.478 225 G N 2.234 111.062 108.800 0.046 0.000 2.217 225 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.246 225 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.246 225 G C 0.114 175.028 174.900 0.023 0.000 0.990 225 G CA -0.072 45.045 45.100 0.028 0.000 0.627 225 G HN 0.657 nan 8.290 nan 0.000 0.522 226 Q N 1.053 120.878 119.800 0.041 0.000 2.417 226 Q HA 0.507 4.846 4.340 -0.001 0.000 0.241 226 Q C 0.703 176.704 176.000 0.001 0.000 1.008 226 Q CA 0.826 56.645 55.803 0.026 0.000 0.901 226 Q CB 0.746 29.516 28.738 0.054 0.000 1.259 226 Q HN 0.563 nan 8.270 nan 0.000 0.489 227 T N -1.977 112.557 114.554 -0.033 0.000 2.942 227 T HA 0.735 5.084 4.350 -0.001 0.000 0.289 227 T C -0.213 174.427 174.700 -0.100 0.000 1.044 227 T CA -0.809 61.249 62.100 -0.070 0.000 1.023 227 T CB 0.875 69.693 68.868 -0.084 0.000 1.123 227 T HN 0.405 nan 8.240 nan 0.000 0.512 228 I N 1.089 121.579 120.570 -0.135 0.000 2.433 228 I HA 0.415 4.584 4.170 -0.001 0.000 0.292 228 I C -0.096 175.914 176.117 -0.179 0.000 1.001 228 I CA -0.675 60.535 61.300 -0.150 0.000 1.119 228 I CB 1.947 39.868 38.000 -0.131 0.000 1.289 228 I HN 0.770 nan 8.210 nan 0.000 0.438 229 E N 5.951 126.041 120.200 -0.184 0.000 2.155 229 E HA 0.658 5.008 4.350 -0.001 0.000 0.264 229 E C -1.277 175.165 176.600 -0.263 0.000 0.886 229 E CA -0.712 55.565 56.400 -0.206 0.000 0.752 229 E CB 1.585 31.185 29.700 -0.167 0.000 1.133 229 E HN 0.709 nan 8.360 nan 0.000 0.414 230 A N 3.413 126.001 122.820 -0.387 0.000 2.292 230 A HA 0.530 4.849 4.320 -0.001 0.000 0.319 230 A C -0.270 177.027 177.584 -0.478 0.000 1.206 230 A CA -0.571 51.125 52.037 -0.567 0.000 0.835 230 A CB 1.066 19.410 19.000 -1.094 0.000 1.164 230 A HN 0.599 nan 8.150 nan 0.000 0.505 231 T N -0.024 114.259 114.554 -0.451 0.000 2.809 231 T HA 0.670 5.020 4.350 -0.001 0.000 0.284 231 T C -0.705 173.775 174.700 -0.366 0.000 0.992 231 T CA -0.363 61.572 62.100 -0.274 0.000 0.957 231 T CB 0.198 68.975 68.868 -0.151 0.000 0.942 231 T HN 0.237 nan 8.240 nan 0.000 0.439 232 F N 2.753 122.638 119.950 -0.108 0.000 2.385 232 F HA 0.392 4.918 4.527 -0.001 0.000 0.336 232 F C 1.714 177.490 175.800 -0.041 0.000 1.100 232 F CA -0.958 57.001 58.000 -0.068 0.000 1.116 232 F CB 0.965 39.920 39.000 -0.076 0.000 1.166 232 F HN 0.496 nan 8.300 nan 0.000 0.511 233 N N 1.044 119.820 118.700 0.127 0.000 2.166 233 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 233 N C -0.065 175.494 175.510 0.081 0.000 1.019 233 N CA 1.131 54.227 53.050 0.077 0.000 0.856 233 N CB -0.001 38.526 38.487 0.067 0.000 0.993 233 N HN 0.665 nan 8.380 nan 0.000 0.426 234 Q N -0.784 119.081 119.800 0.109 0.000 2.413 234 Q HA 0.649 4.988 4.340 -0.001 0.000 0.276 234 Q C -0.926 175.104 176.000 0.049 0.000 1.099 234 Q CA -0.903 54.938 55.803 0.063 0.000 0.814 234 Q CB 2.346 31.111 28.738 0.046 0.000 1.379 234 Q HN 0.113 nan 8.270 nan 0.000 0.436 235 A N 1.169 123.993 122.820 0.006 0.000 2.565 235 A HA 0.182 4.501 4.320 -0.001 0.000 0.237 235 A C -0.000 177.525 177.584 -0.099 0.000 1.053 235 A CA -0.137 51.876 52.037 -0.041 0.000 0.755 235 A CB 0.066 19.044 19.000 -0.037 0.000 0.980 235 A HN 0.445 nan 8.150 nan 0.000 0.506 236 V N 2.985 122.776 119.914 -0.205 0.000 2.530 236 V HA 0.337 4.456 4.120 -0.001 0.000 0.282 236 V C 1.400 177.401 176.094 -0.155 0.000 1.048 236 V CA 0.850 62.988 62.300 -0.270 0.000 0.997 236 V CB 0.936 32.458 31.823 -0.503 0.000 0.987 236 V HN 1.167 nan 8.190 nan 0.000 0.477 237 T N -0.775 113.713 114.554 -0.110 0.000 3.016 237 T HA 0.196 4.546 4.350 -0.001 0.000 0.271 237 T C 0.492 175.159 174.700 -0.056 0.000 0.968 237 T CA 0.460 62.517 62.100 -0.071 0.000 0.891 237 T CB 0.376 69.216 68.868 -0.047 0.000 1.149 237 T HN 0.732 nan 8.240 nan 0.000 0.524 238 T N -0.545 113.974 114.554 -0.060 0.000 2.887 238 T HA 0.670 5.020 4.350 -0.001 0.000 0.292 238 T C -0.486 174.191 174.700 -0.039 0.000 1.087 238 T CA -0.690 61.388 62.100 -0.037 0.000 1.009 238 T CB 1.617 70.470 68.868 -0.024 0.000 1.203 238 T HN -0.004 nan 8.240 nan 0.000 0.518 239 S N 0.981 116.671 115.700 -0.017 0.000 2.549 239 S HA 0.516 4.985 4.470 -0.001 0.000 0.286 239 S C 0.130 174.736 174.600 0.011 0.000 1.314 239 S CA -0.315 57.884 58.200 -0.001 0.000 1.062 239 S CB 0.454 63.660 63.200 0.010 0.000 0.865 239 S HN 0.914 nan 8.310 nan 0.000 0.498 240 T N 2.385 116.960 114.554 0.036 0.000 2.894 240 T HA 0.370 4.719 4.350 -0.001 0.000 0.309 240 T C -1.674 173.116 174.700 0.151 0.000 1.208 240 T CA -0.702 61.440 62.100 0.070 0.000 1.016 240 T CB 1.191 70.080 68.868 0.036 0.000 1.192 240 T HN 0.616 nan 8.240 nan 0.000 0.491 241 Q N 2.291 122.183 119.800 0.154 0.000 2.266 241 Q HA 0.606 4.945 4.340 -0.001 0.000 0.261 241 Q C -0.926 175.241 176.000 0.278 0.000 0.985 241 Q CA -0.923 54.971 55.803 0.152 0.000 0.873 241 Q CB 1.645 30.408 28.738 0.040 0.000 1.306 241 Q HN 0.663 nan 8.270 nan 0.000 0.447 242 W N 0.234 121.616 121.300 0.137 0.000 2.936 242 W HA 0.743 5.402 4.660 -0.001 0.000 0.338 242 W C -1.287 175.284 176.519 0.086 0.000 1.121 242 W CA -1.222 56.215 57.345 0.154 0.000 1.209 242 W CB 1.224 30.852 29.460 0.281 0.000 1.420 242 W HN 0.585 nan 8.180 nan 0.000 0.516 243 S N 1.469 117.229 115.700 0.100 0.000 2.572 243 S HA 0.706 5.176 4.470 -0.001 0.000 0.274 243 S C -1.436 173.202 174.600 0.063 0.000 1.150 243 S CA -0.249 57.905 58.200 -0.077 0.000 0.944 243 S CB 1.017 64.147 63.200 -0.118 0.000 1.071 243 S HN 1.056 nan 8.310 nan 0.000 0.479 244 A N 5.922 128.805 122.820 0.104 0.000 2.893 244 A HA 0.670 4.989 4.320 -0.001 0.000 0.333 244 A C -3.047 174.640 177.584 0.172 0.000 1.152 244 A CA -1.515 50.647 52.037 0.209 0.000 0.782 244 A CB 0.380 19.551 19.000 0.285 0.000 1.108 244 A HN 0.562 nan 8.150 nan 0.000 0.469 245 P HA 0.215 nan 4.420 nan 0.000 0.268 245 P C -0.532 176.852 177.300 0.139 0.000 1.204 245 P CA -0.006 63.165 63.100 0.117 0.000 0.768 245 P CB 0.762 32.529 31.700 0.110 0.000 0.842 246 L N 4.489 125.772 121.223 0.100 0.000 2.295 246 L HA 0.377 4.716 4.340 -0.001 0.000 0.281 246 L C -0.508 176.399 176.870 0.060 0.000 1.018 246 L CA -0.206 54.670 54.840 0.060 0.000 0.841 246 L CB 0.016 42.077 42.059 0.002 0.000 1.218 246 L HN 0.228 nan 8.230 nan 0.000 0.424 247 N N 3.146 121.877 118.700 0.052 0.000 2.499 247 N HA 0.547 5.286 4.740 -0.001 0.000 0.281 247 N C -1.180 174.331 175.510 0.001 0.000 1.098 247 N CA -0.493 52.565 53.050 0.012 0.000 0.979 247 N CB 1.719 40.199 38.487 -0.011 0.000 1.121 247 N HN 0.343 nan 8.380 nan 0.000 0.466 248 V N 1.181 121.059 119.914 -0.060 0.000 2.540 248 V HA 0.758 4.877 4.120 -0.001 0.000 0.302 248 V C -0.481 175.463 176.094 -0.249 0.000 1.035 248 V CA -0.763 61.441 62.300 -0.161 0.000 0.873 248 V CB 1.435 33.222 31.823 -0.061 0.000 0.992 248 V HN 0.773 nan 8.190 nan 0.000 0.428 249 A N 5.951 128.564 122.820 -0.344 0.000 2.343 249 A HA 0.857 5.176 4.320 -0.001 0.000 0.308 249 A C -1.010 176.321 177.584 -0.421 0.000 1.092 249 A CA -0.482 51.366 52.037 -0.315 0.000 0.751 249 A CB 0.880 19.733 19.000 -0.245 0.000 1.203 249 A HN 0.579 nan 8.150 nan 0.000 0.452 250 I N 3.206 123.519 120.570 -0.428 0.000 2.354 250 I HA 0.514 4.684 4.170 -0.001 0.000 0.292 250 I C 0.676 176.469 176.117 -0.540 0.000 0.989 250 I CA 0.119 61.012 61.300 -0.679 0.000 1.188 250 I CB 0.938 38.311 38.000 -1.045 0.000 1.342 250 I HN 0.829 nan 8.210 nan 0.000 0.457 251 T N 3.111 117.302 114.554 -0.606 0.000 2.742 251 T HA 0.763 5.112 4.350 -0.001 0.000 0.282 251 T C -0.974 173.236 174.700 -0.817 0.000 1.025 251 T CA -0.768 61.060 62.100 -0.454 0.000 1.020 251 T CB 1.971 70.741 68.868 -0.162 0.000 1.317 251 T HN 0.286 nan 8.240 nan 0.000 0.538 252 Y N -1.398 118.762 120.300 -0.234 0.000 2.562 252 Y HA 0.522 5.071 4.550 -0.001 0.000 0.345 252 Y C -0.711 174.926 175.900 -0.439 0.000 1.045 252 Y CA -1.576 56.305 58.100 -0.365 0.000 1.028 252 Y CB 1.346 39.712 38.460 -0.155 0.000 1.297 252 Y HN 0.808 nan 8.280 nan 0.000 0.463 253 Y N 2.973 122.945 120.300 -0.548 0.000 2.721 253 Y HA 0.047 4.597 4.550 -0.001 0.000 0.329 253 Y C 0.886 176.729 175.900 -0.094 0.000 1.211 253 Y CA 0.549 58.463 58.100 -0.310 0.000 1.512 253 Y CB -0.028 38.369 38.460 -0.105 0.000 1.249 253 Y HN 0.781 nan 8.280 nan 0.000 0.549 254 D N 2.843 122.977 120.400 -0.442 0.000 2.837 254 D HA -0.298 4.341 4.640 -0.001 0.000 0.230 254 D C -0.829 175.347 176.300 -0.206 0.000 1.152 254 D CA 0.923 54.672 54.000 -0.418 0.000 0.736 254 D CB -1.266 39.146 40.800 -0.645 0.000 1.084 254 D HN 0.663 nan 8.370 nan 0.000 0.429 255 N N 0.468 119.100 118.700 -0.112 0.000 2.497 255 N HA 0.052 4.791 4.740 -0.001 0.000 0.268 255 N C 1.061 176.544 175.510 -0.044 0.000 1.171 255 N CA 0.061 53.073 53.050 -0.063 0.000 0.948 255 N CB 0.773 39.274 38.487 0.024 0.000 1.069 255 N HN -0.074 nan 8.380 nan 0.000 0.460 256 K N 2.274 122.647 120.400 -0.045 0.000 2.211 256 K HA 0.086 4.405 4.320 -0.001 0.000 0.201 256 K C 0.128 176.755 176.600 0.045 0.000 1.052 256 K CA 1.087 57.369 56.287 -0.008 0.000 0.973 256 K CB 0.314 32.810 32.500 -0.007 0.000 0.766 256 K HN 0.685 nan 8.250 nan 0.000 0.466 257 Q N -0.055 119.795 119.800 0.084 0.000 2.144 257 Q HA 0.329 4.668 4.340 -0.001 0.000 0.305 257 Q C -0.340 175.791 176.000 0.219 0.000 0.876 257 Q CA -0.150 55.756 55.803 0.172 0.000 1.130 257 Q CB 0.681 29.600 28.738 0.302 0.000 1.267 257 Q HN 0.103 nan 8.270 nan 0.000 0.433 258 M N -1.062 118.620 119.600 0.136 0.000 2.843 258 M HA -0.205 4.275 4.480 -0.001 0.000 0.171 258 M C -0.208 176.259 176.300 0.279 0.000 0.656 258 M CA 0.932 56.322 55.300 0.151 0.000 0.629 258 M CB -1.858 30.727 32.600 -0.025 0.000 2.287 258 M HN 0.157 nan 8.290 nan 0.000 0.348 259 T N 0.866 115.559 114.554 0.232 0.000 2.891 259 T HA 0.261 4.610 4.350 -0.001 0.000 0.296 259 T C 1.343 176.100 174.700 0.094 0.000 1.025 259 T CA 1.432 63.633 62.100 0.168 0.000 1.149 259 T CB 0.922 69.779 68.868 -0.019 0.000 1.007 259 T HN 0.795 nan 8.240 nan 0.000 0.528 260 G N 3.347 112.268 108.800 0.202 0.000 2.234 260 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 260 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 260 G C -0.036 175.224 174.900 0.599 0.000 0.987 260 G CA 0.007 45.286 45.100 0.300 0.000 0.625 260 G HN 0.729 nan 8.290 nan 0.000 0.532 261 D N -0.082 120.618 120.400 0.499 0.000 2.525 261 D HA 0.466 5.106 4.640 -0.001 0.000 0.235 261 D C -0.108 176.391 176.300 0.332 0.000 1.137 261 D CA 0.644 54.858 54.000 0.358 0.000 0.868 261 D CB 0.500 41.400 40.800 0.166 0.000 1.180 261 D HN 0.297 nan 8.370 nan 0.000 0.465 262 F N 1.692 121.644 119.950 0.004 0.000 2.581 262 F HA 0.400 4.926 4.527 -0.001 0.000 0.311 262 F C -1.290 174.441 175.800 -0.114 0.000 1.113 262 F CA -0.779 57.217 58.000 -0.006 0.000 0.935 262 F CB 1.366 40.351 39.000 -0.025 0.000 1.232 262 F HN 0.151 nan 8.300 nan 0.000 0.445 263 N N 2.623 120.787 118.700 -0.894 0.000 2.238 263 N HA 0.832 5.571 4.740 -0.001 0.000 0.302 263 N C -0.770 174.184 175.510 -0.927 0.000 1.072 263 N CA -0.728 51.916 53.050 -0.677 0.000 0.792 263 N CB 2.358 40.632 38.487 -0.355 0.000 1.425 263 N HN 0.918 nan 8.380 nan 0.000 0.478 264 G N -0.699 107.785 108.800 -0.526 0.000 2.663 264 G HA2 0.647 4.606 3.960 -0.001 0.000 0.299 264 G HA3 0.647 4.606 3.960 -0.001 0.000 0.299 264 G C -1.658 173.179 174.900 -0.106 0.000 1.372 264 G CA -0.409 44.509 45.100 -0.302 0.000 0.781 264 G HN 0.434 nan 8.290 nan 0.000 0.491 265 S N -1.725 113.956 115.700 -0.031 0.000 2.546 265 S HA 0.638 5.107 4.470 -0.001 0.000 0.274 265 S C -1.353 173.266 174.600 0.032 0.000 1.121 265 S CA -0.441 57.760 58.200 0.001 0.000 0.887 265 S CB 1.906 65.099 63.200 -0.011 0.000 1.094 265 S HN 0.851 nan 8.310 nan 0.000 0.474 266 V N 3.870 123.814 119.914 0.049 0.000 2.334 266 V HA 0.379 4.498 4.120 -0.001 0.000 0.281 266 V C -0.496 175.627 176.094 0.048 0.000 1.016 266 V CA -0.738 61.595 62.300 0.055 0.000 0.832 266 V CB 1.383 33.254 31.823 0.080 0.000 0.999 266 V HN 0.885 nan 8.190 nan 0.000 0.439 267 D N 4.741 125.150 120.400 0.015 0.000 2.277 267 D HA 0.403 5.042 4.640 -0.001 0.000 0.249 267 D C -0.423 175.872 176.300 -0.007 0.000 1.134 267 D CA 0.038 54.035 54.000 -0.004 0.000 0.863 267 D CB 0.950 41.719 40.800 -0.051 0.000 1.143 267 D HN 0.425 nan 8.370 nan 0.000 0.458 268 I N 3.563 124.146 120.570 0.022 0.000 2.362 268 I HA 0.677 4.846 4.170 -0.001 0.000 0.289 268 I C 0.887 176.883 176.117 -0.203 0.000 0.994 268 I CA -0.260 61.073 61.300 0.055 0.000 1.158 268 I CB 1.485 39.608 38.000 0.204 0.000 1.315 268 I HN 0.526 nan 8.210 nan 0.000 0.451 269 G N 3.435 111.941 108.800 -0.490 0.000 2.317 269 G HA2 0.601 4.560 3.960 -0.001 0.000 0.293 269 G HA3 0.601 4.560 3.960 -0.001 0.000 0.293 269 G C -0.960 173.277 174.900 -1.104 0.000 1.287 269 G CA 0.057 44.222 45.100 -1.558 0.000 0.850 269 G HN 0.937 nan 8.290 nan 0.000 0.515 270 G N -1.427 106.577 108.800 -1.327 0.000 2.392 270 G HA2 0.819 4.778 3.960 -0.001 0.000 0.260 270 G HA3 0.819 4.778 3.960 -0.001 0.000 0.260 270 G C -0.509 174.245 174.900 -0.242 0.000 1.226 270 G CA 1.093 45.934 45.100 -0.432 0.000 0.913 270 G HN 2.272 nan 8.290 nan 0.000 0.483 271 S N -1.336 114.443 115.700 0.131 0.000 2.618 271 S HA 0.833 5.302 4.470 -0.001 0.000 0.277 271 S C -1.171 173.604 174.600 0.291 0.000 1.138 271 S CA -0.771 57.558 58.200 0.214 0.000 0.844 271 S CB 2.028 65.284 63.200 0.092 0.000 1.127 271 S HN 0.829 nan 8.310 nan 0.000 0.474 272 I N 1.285 121.988 120.570 0.223 0.000 2.465 272 I HA 0.393 4.562 4.170 -0.001 0.000 0.291 272 I C -0.540 175.616 176.117 0.065 0.000 1.014 272 I CA -0.463 60.916 61.300 0.132 0.000 1.093 272 I CB 2.508 40.541 38.000 0.055 0.000 1.267 272 I HN 0.644 nan 8.210 nan 0.000 0.431 273 T N 5.477 120.060 114.554 0.048 0.000 2.749 273 T HA 0.624 4.973 4.350 -0.001 0.000 0.287 273 T C 0.147 174.850 174.700 0.006 0.000 0.970 273 T CA -0.379 61.737 62.100 0.027 0.000 0.980 273 T CB 1.292 70.179 68.868 0.031 0.000 0.924 273 T HN 0.665 nan 8.240 nan 0.000 0.456 274 A N 0.000 122.817 122.820 -0.005 0.000 2.254 274 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 274 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 274 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 274 A HN 0.000 nan 8.150 nan 0.000 0.486