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 3abk_1_P DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.312 175.328 -0.027 0.000 0.993 3 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 3 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 4 Q N 2.421 121.966 119.800 -0.425 0.000 2.364 4 Q HA 0.173 4.513 4.340 0.000 0.000 0.267 4 Q C 0.059 175.797 176.000 -0.438 0.000 0.999 4 Q CA 0.507 56.051 55.803 -0.431 0.000 0.886 4 Q CB 0.921 29.270 28.738 -0.648 0.000 1.243 4 Q HN 0.613 nan 8.270 nan 0.000 0.415 5 T N -1.020 113.387 114.554 -0.244 0.000 3.266 5 T HA 0.206 4.556 4.350 0.000 0.000 0.278 5 T C -0.490 174.166 174.700 -0.073 0.000 1.010 5 T CA -0.264 61.756 62.100 -0.133 0.000 0.909 5 T CB -0.448 68.411 68.868 -0.014 0.000 1.122 5 T HN 0.831 nan 8.240 nan 0.000 0.536 6 H N -1.322 117.747 119.070 -0.003 0.000 2.676 6 H HA 0.828 5.384 4.556 0.000 0.000 0.352 6 H C 0.738 176.029 175.328 -0.061 0.000 1.193 6 H CA -0.960 55.098 56.048 0.016 0.000 1.243 6 H CB 1.301 31.157 29.762 0.156 0.000 1.751 6 H HN 0.002 nan 8.280 nan 0.000 0.567 7 A N 0.694 123.495 122.820 -0.033 0.000 2.379 7 A HA 0.192 4.512 4.320 0.000 0.000 0.236 7 A C -0.663 176.833 177.584 -0.147 0.000 1.272 7 A CA -0.315 51.621 52.037 -0.169 0.000 0.886 7 A CB -0.955 17.885 19.000 -0.268 0.000 0.962 7 A HN 0.522 nan 8.150 nan 0.000 0.504 8 Y N -0.863 119.721 120.300 0.473 0.000 2.392 8 Y HA 0.368 4.918 4.550 0.000 0.000 0.323 8 Y C 0.749 176.868 175.900 0.366 0.000 1.291 8 Y CA -0.646 57.637 58.100 0.306 0.000 1.345 8 Y CB 0.488 38.994 38.460 0.077 0.000 1.320 8 Y HN 0.346 nan 8.280 nan 0.000 0.518 9 H N 2.873 122.134 119.070 0.318 0.000 2.541 9 H HA 0.339 4.895 4.556 0.000 0.000 0.316 9 H C -1.077 174.325 175.328 0.123 0.000 1.043 9 H CA -1.059 55.107 56.048 0.197 0.000 1.232 9 H CB 0.592 30.452 29.762 0.164 0.000 1.406 9 H HN 0.422 nan 8.280 nan 0.000 0.469 10 M N 5.948 125.624 119.600 0.126 0.000 2.108 10 M HA 0.156 4.636 4.480 0.000 0.000 0.354 10 M C -0.485 175.644 176.300 -0.285 0.000 1.229 10 M CA -0.699 54.569 55.300 -0.053 0.000 1.081 10 M CB 1.123 33.755 32.600 0.052 0.000 1.606 10 M HN 0.295 nan 8.290 nan 0.000 0.467 11 V N 4.322 124.008 119.914 -0.380 0.000 2.567 11 V HA 0.264 4.384 4.120 0.000 0.000 0.289 11 V C 0.644 176.606 176.094 -0.220 0.000 1.049 11 V CA -0.933 61.105 62.300 -0.438 0.000 0.969 11 V CB 1.262 32.852 31.823 -0.388 0.000 0.995 11 V HN 0.789 nan 8.190 nan 0.000 0.471 12 N N 3.776 122.383 118.700 -0.156 0.000 2.441 12 N HA 0.190 4.930 4.740 0.000 0.000 0.251 12 N C -2.488 172.926 175.510 -0.160 0.000 1.242 12 N CA -0.983 51.996 53.050 -0.118 0.000 0.898 12 N CB 0.293 38.734 38.487 -0.077 0.000 1.100 12 N HN 0.503 nan 8.380 nan 0.000 0.443 13 P HA -0.016 nan 4.420 nan 0.000 0.265 13 P C -0.914 176.229 177.300 -0.262 0.000 1.187 13 P CA 0.281 63.270 63.100 -0.185 0.000 0.766 13 P CB 0.705 32.316 31.700 -0.148 0.000 0.820 14 S N 2.051 117.549 115.700 -0.336 0.000 2.548 14 S HA 0.533 5.003 4.470 0.000 0.000 0.276 14 S C -2.075 172.168 174.600 -0.595 0.000 1.129 14 S CA -1.308 56.579 58.200 -0.523 0.000 0.931 14 S CB 1.117 63.987 63.200 -0.551 0.000 1.068 14 S HN 0.236 nan 8.310 nan 0.000 0.480 15 P HA 0.173 nan 4.420 nan 0.000 0.240 15 P C 0.722 177.750 177.300 -0.453 0.000 1.190 15 P CA 0.318 63.009 63.100 -0.683 0.000 0.781 15 P CB -0.068 31.109 31.700 -0.871 0.000 0.931 16 W N 0.783 121.916 121.300 -0.279 0.000 2.388 16 W HA 0.002 4.662 4.660 0.000 0.000 0.294 16 W C -0.611 175.782 176.519 -0.209 0.000 1.212 16 W CA -0.054 57.139 57.345 -0.254 0.000 1.271 16 W CB -2.264 26.982 29.460 -0.357 0.000 1.126 16 W HN 0.108 nan 8.180 nan 0.000 0.535 17 P HA -0.252 nan 4.420 nan 0.000 0.215 17 P C 1.798 179.158 177.300 0.100 0.000 1.157 17 P CA 1.467 64.590 63.100 0.038 0.000 0.874 17 P CB -0.281 31.378 31.700 -0.068 0.000 0.790 18 L N -0.321 120.910 121.223 0.014 0.000 2.012 18 L HA -0.170 4.170 4.340 0.000 0.000 0.210 18 L C 2.269 179.186 176.870 0.079 0.000 1.073 18 L CA 2.811 57.667 54.840 0.027 0.000 0.748 18 L CB -1.834 40.210 42.059 -0.026 0.000 0.891 18 L HN 0.078 nan 8.230 nan 0.000 0.431 19 T N -3.733 110.900 114.554 0.131 0.000 2.867 19 T HA -0.040 4.310 4.350 0.000 0.000 0.268 19 T C 1.940 176.734 174.700 0.157 0.000 1.057 19 T CA 0.826 63.027 62.100 0.167 0.000 1.136 19 T CB -1.304 67.730 68.868 0.276 0.000 0.874 19 T HN 0.413 nan 8.240 nan 0.000 0.466 20 G N 1.191 110.114 108.800 0.205 0.000 2.402 20 G HA2 0.111 4.071 3.960 0.000 0.000 0.216 20 G HA3 0.111 4.071 3.960 0.000 0.000 0.216 20 G C 1.926 176.890 174.900 0.106 0.000 1.162 20 G CA 0.745 45.942 45.100 0.162 0.000 0.777 20 G HN 0.726 nan 8.290 nan 0.000 0.539 21 A N 0.817 123.703 122.820 0.110 0.000 1.877 21 A HA 0.054 4.374 4.320 0.000 0.000 0.216 21 A C 2.428 180.048 177.584 0.059 0.000 1.186 21 A CA 1.353 53.436 52.037 0.076 0.000 0.620 21 A CB -0.475 18.566 19.000 0.068 0.000 0.822 21 A HN 0.350 nan 8.150 nan 0.000 0.443 22 L N 0.524 121.783 121.223 0.059 0.000 2.127 22 L HA -0.198 4.142 4.340 0.000 0.000 0.211 22 L C 2.954 179.850 176.870 0.043 0.000 1.089 22 L CA 1.627 56.495 54.840 0.047 0.000 0.757 22 L CB -0.555 41.531 42.059 0.044 0.000 0.899 22 L HN 0.630 nan 8.230 nan 0.000 0.434 23 S N -0.128 115.601 115.700 0.049 0.000 2.414 23 S HA -0.041 4.429 4.470 0.000 0.000 0.227 23 S C 2.153 176.771 174.600 0.031 0.000 1.022 23 S CA 0.578 58.799 58.200 0.035 0.000 0.958 23 S CB -0.202 63.016 63.200 0.031 0.000 0.797 23 S HN 0.316 nan 8.310 nan 0.000 0.493 24 A N 1.849 124.692 122.820 0.037 0.000 1.930 24 A HA 0.129 4.449 4.320 0.000 0.000 0.217 24 A C 2.182 179.791 177.584 0.041 0.000 1.175 24 A CA 1.398 53.458 52.037 0.039 0.000 0.627 24 A CB -0.852 18.174 19.000 0.044 0.000 0.815 24 A HN 0.547 nan 8.150 nan 0.000 0.443 25 L N -0.037 121.210 121.223 0.040 0.000 2.012 25 L HA -0.140 4.200 4.340 0.000 0.000 0.210 25 L C 2.217 179.108 176.870 0.035 0.000 1.073 25 L CA 1.884 56.747 54.840 0.039 0.000 0.748 25 L CB -0.468 41.611 42.059 0.034 0.000 0.891 25 L HN 0.412 nan 8.230 nan 0.000 0.431 26 L N -1.707 119.533 121.223 0.029 0.000 2.109 26 L HA -0.150 4.190 4.340 0.000 0.000 0.207 26 L C 2.535 179.415 176.870 0.017 0.000 1.086 26 L CA 1.194 56.047 54.840 0.022 0.000 0.760 26 L CB -0.535 41.533 42.059 0.015 0.000 0.910 26 L HN 0.304 nan 8.230 nan 0.000 0.437 27 M N -0.192 119.417 119.600 0.015 0.000 2.132 27 M HA -0.148 4.332 4.480 0.000 0.000 0.263 27 M C 2.467 178.778 176.300 0.018 0.000 1.065 27 M CA 2.309 57.613 55.300 0.006 0.000 1.122 27 M CB -0.586 32.021 32.600 0.012 0.000 1.365 27 M HN 0.442 nan 8.290 nan 0.000 0.411 28 T N -2.224 112.354 114.554 0.040 0.000 2.809 28 T HA -0.019 4.331 4.350 0.000 0.000 0.260 28 T C 1.854 176.592 174.700 0.064 0.000 1.039 28 T CA 1.419 63.554 62.100 0.059 0.000 1.141 28 T CB -0.607 68.306 68.868 0.075 0.000 0.869 28 T HN 0.276 nan 8.240 nan 0.000 0.437 29 S N 1.943 117.679 115.700 0.060 0.000 2.370 29 S HA -0.002 4.468 4.470 0.000 0.000 0.226 29 S C 2.442 177.089 174.600 0.078 0.000 1.033 29 S CA 1.180 59.422 58.200 0.071 0.000 1.011 29 S CB -1.236 61.994 63.200 0.050 0.000 0.852 29 S HN 0.747 nan 8.310 nan 0.000 0.457 30 G N 1.576 110.404 108.800 0.047 0.000 2.408 30 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 30 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 30 G C 1.346 176.270 174.900 0.040 0.000 1.150 30 G CA 0.442 45.566 45.100 0.039 0.000 0.776 30 G HN 0.436 nan 8.290 nan 0.000 0.542 31 L N 0.585 121.796 121.223 -0.020 0.000 2.093 31 L HA -0.071 4.269 4.340 0.000 0.000 0.208 31 L C 3.158 179.925 176.870 -0.171 0.000 1.085 31 L CA 1.407 56.150 54.840 -0.162 0.000 0.755 31 L CB -0.664 41.247 42.059 -0.246 0.000 0.904 31 L HN 0.171 nan 8.230 nan 0.000 0.435 32 T N -0.563 114.032 114.554 0.070 0.000 2.746 32 T HA -0.248 4.102 4.350 0.000 0.000 0.267 32 T C 1.829 176.760 174.700 0.386 0.000 1.039 32 T CA 1.465 63.737 62.100 0.286 0.000 1.142 32 T CB -0.177 68.856 68.868 0.276 0.000 0.866 32 T HN 0.114 nan 8.240 nan 0.000 0.444 33 M N -0.069 119.721 119.600 0.317 0.000 2.117 33 M HA 0.035 4.515 4.480 0.000 0.000 0.262 33 M C 1.791 178.312 176.300 0.369 0.000 1.065 33 M CA 1.205 56.738 55.300 0.388 0.000 1.114 33 M CB -0.611 32.128 32.600 0.233 0.000 1.361 33 M HN 0.451 nan 8.290 nan 0.000 0.408 34 W N -0.246 121.081 121.300 0.046 0.000 2.355 34 W HA -0.194 4.466 4.660 0.000 0.000 0.309 34 W C 1.606 178.182 176.519 0.096 0.000 1.206 34 W CA 1.513 58.864 57.345 0.010 0.000 1.284 34 W CB -0.624 28.763 29.460 -0.122 0.000 1.145 34 W HN 0.205 nan 8.180 nan 0.000 0.502 35 F N -1.395 118.484 119.950 -0.119 0.000 2.367 35 F HA -0.047 4.480 4.527 0.000 0.000 0.298 35 F C 2.348 177.785 175.800 -0.605 0.000 1.094 35 F CA 1.404 59.104 58.000 -0.500 0.000 1.409 35 F CB -1.037 37.675 39.000 -0.480 0.000 1.064 35 F HN 0.052 nan 8.300 nan 0.000 0.528 36 H N -3.877 115.196 119.070 0.005 0.000 3.255 36 H HA 0.199 4.755 4.556 0.000 0.000 0.256 36 H C 0.360 175.324 175.328 -0.605 0.000 1.049 36 H CA 0.390 56.228 56.048 -0.350 0.000 1.202 36 H CB 0.591 30.021 29.762 -0.553 0.000 1.497 36 H HN 0.114 nan 8.280 nan 0.000 0.503 37 F N 0.444 120.498 119.950 0.175 0.000 2.837 37 F HA 0.160 4.687 4.527 0.000 0.000 0.328 37 F C 0.674 176.539 175.800 0.109 0.000 1.173 37 F CA -0.847 57.230 58.000 0.128 0.000 1.160 37 F CB 0.067 39.143 39.000 0.126 0.000 1.115 37 F HN -0.133 nan 8.300 nan 0.000 0.512 38 N N 1.727 120.539 118.700 0.188 0.000 2.698 38 N HA -0.262 4.478 4.740 0.000 0.000 0.258 38 N C -0.555 175.089 175.510 0.223 0.000 0.978 38 N CA 0.980 54.126 53.050 0.159 0.000 0.777 38 N CB -0.551 37.998 38.487 0.105 0.000 0.907 38 N HN 0.291 nan 8.380 nan 0.000 0.543 39 S N 0.169 116.041 115.700 0.287 0.000 2.536 39 S HA 0.578 5.048 4.470 0.000 0.000 0.271 39 S C 0.308 175.052 174.600 0.240 0.000 1.134 39 S CA -0.755 57.585 58.200 0.233 0.000 0.897 39 S CB 1.200 64.506 63.200 0.176 0.000 1.094 39 S HN 0.269 nan 8.310 nan 0.000 0.473 40 M N 2.843 122.523 119.600 0.133 0.000 2.356 40 M HA 0.136 4.616 4.480 0.000 0.000 0.262 40 M C 1.181 177.467 176.300 -0.024 0.000 1.097 40 M CA 0.020 55.319 55.300 -0.002 0.000 0.991 40 M CB 0.034 32.566 32.600 -0.115 0.000 1.450 40 M HN 0.773 nan 8.290 nan 0.000 0.495 41 T N 1.074 115.640 114.554 0.020 0.000 2.643 41 T HA -0.132 4.218 4.350 0.000 0.000 0.264 41 T C 1.696 176.394 174.700 -0.003 0.000 1.045 41 T CA 1.232 63.337 62.100 0.007 0.000 1.155 41 T CB -0.179 68.703 68.868 0.023 0.000 0.863 41 T HN 0.347 nan 8.240 nan 0.000 0.420 42 L N 0.362 121.593 121.223 0.012 0.000 2.013 42 L HA -0.130 4.210 4.340 0.000 0.000 0.212 42 L C 2.537 179.400 176.870 -0.013 0.000 1.073 42 L CA 1.084 55.928 54.840 0.007 0.000 0.753 42 L CB -0.545 41.529 42.059 0.025 0.000 0.890 42 L HN 0.237 nan 8.230 nan 0.000 0.432 43 L N -0.613 120.591 121.223 -0.031 0.000 2.013 43 L HA -0.289 4.051 4.340 0.000 0.000 0.212 43 L C 2.540 179.358 176.870 -0.087 0.000 1.073 43 L CA 1.963 56.756 54.840 -0.078 0.000 0.753 43 L CB -0.473 41.488 42.059 -0.164 0.000 0.890 43 L HN 0.194 nan 8.230 nan 0.000 0.432 44 M N -0.946 118.601 119.600 -0.088 0.000 2.117 44 M HA -0.192 4.288 4.480 0.000 0.000 0.262 44 M C 2.424 178.695 176.300 -0.048 0.000 1.065 44 M CA 1.766 57.020 55.300 -0.077 0.000 1.114 44 M CB -1.067 31.492 32.600 -0.068 0.000 1.361 44 M HN 0.307 nan 8.290 nan 0.000 0.408 45 I N -0.372 120.179 120.570 -0.032 0.000 2.286 45 I HA -0.195 3.975 4.170 0.000 0.000 0.248 45 I C 2.547 178.655 176.117 -0.015 0.000 1.115 45 I CA 1.347 62.636 61.300 -0.018 0.000 1.392 45 I CB -0.945 37.051 38.000 -0.008 0.000 1.065 45 I HN 0.330 nan 8.210 nan 0.000 0.418 46 G N 0.886 109.675 108.800 -0.017 0.000 2.403 46 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 46 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 46 G C 1.720 176.610 174.900 -0.016 0.000 1.154 46 G CA 0.269 45.363 45.100 -0.010 0.000 0.784 46 G HN 0.235 nan 8.290 nan 0.000 0.538 47 L N 0.508 121.712 121.223 -0.032 0.000 2.046 47 L HA -0.094 4.246 4.340 0.000 0.000 0.208 47 L C 3.205 180.057 176.870 -0.030 0.000 1.077 47 L CA 1.565 56.385 54.840 -0.034 0.000 0.747 47 L CB -0.809 41.218 42.059 -0.054 0.000 0.896 47 L HN 0.176 nan 8.230 nan 0.000 0.432 48 T N -0.959 113.576 114.554 -0.032 0.000 2.652 48 T HA -0.205 4.145 4.350 0.000 0.000 0.267 48 T C 1.916 176.601 174.700 -0.025 0.000 1.039 48 T CA 2.155 64.236 62.100 -0.031 0.000 1.153 48 T CB -0.506 68.345 68.868 -0.029 0.000 0.863 48 T HN 0.565 nan 8.240 nan 0.000 0.428 49 T N 0.629 115.176 114.554 -0.012 0.000 2.833 49 T HA -0.123 4.227 4.350 0.000 0.000 0.269 49 T C 1.857 176.553 174.700 -0.007 0.000 1.054 49 T CA 1.567 63.668 62.100 0.002 0.000 1.135 49 T CB -0.614 68.267 68.868 0.023 0.000 0.869 49 T HN 0.357 nan 8.240 nan 0.000 0.466 50 N N 0.707 119.399 118.700 -0.013 0.000 2.084 50 N HA -0.089 4.651 4.740 0.000 0.000 0.190 50 N C 1.966 177.446 175.510 -0.050 0.000 1.030 50 N CA 1.425 54.458 53.050 -0.028 0.000 0.849 50 N CB -0.324 38.151 38.487 -0.020 0.000 1.012 50 N HN 0.156 nan 8.380 nan 0.000 0.423 51 M N 0.156 119.736 119.600 -0.034 0.000 2.149 51 M HA -0.075 4.405 4.480 0.000 0.000 0.261 51 M C 1.999 178.280 176.300 -0.031 0.000 1.064 51 M CA 1.123 56.409 55.300 -0.024 0.000 1.102 51 M CB -1.209 31.377 32.600 -0.023 0.000 1.369 51 M HN 0.255 nan 8.290 nan 0.000 0.408 52 L N -0.854 120.336 121.223 -0.055 0.000 2.027 52 L HA -0.200 4.140 4.340 0.000 0.000 0.206 52 L C 2.425 179.188 176.870 -0.179 0.000 1.074 52 L CA 1.306 56.097 54.840 -0.081 0.000 0.745 52 L CB -0.939 41.080 42.059 -0.067 0.000 0.898 52 L HN 0.285 nan 8.230 nan 0.000 0.433 53 T N -0.402 114.051 114.554 -0.168 0.000 2.674 53 T HA -0.232 4.118 4.350 0.000 0.000 0.265 53 T C 1.939 176.452 174.700 -0.310 0.000 1.039 53 T CA 1.540 63.511 62.100 -0.214 0.000 1.150 53 T CB -0.203 68.660 68.868 -0.009 0.000 0.864 53 T HN 0.199 nan 8.240 nan 0.000 0.427 54 M N -0.282 119.128 119.600 -0.317 0.000 2.080 54 M HA -0.130 4.350 4.480 0.000 0.000 0.260 54 M C 2.218 178.358 176.300 -0.267 0.000 1.068 54 M CA 1.872 56.841 55.300 -0.552 0.000 1.109 54 M CB -0.525 31.878 32.600 -0.328 0.000 1.342 54 M HN 0.287 nan 8.290 nan 0.000 0.405 55 Y N 1.232 121.421 120.300 -0.184 0.000 2.070 55 Y HA -0.331 4.219 4.550 0.000 0.000 0.280 55 Y C 2.388 178.186 175.900 -0.169 0.000 1.148 55 Y CA 2.163 60.205 58.100 -0.096 0.000 1.125 55 Y CB -0.528 37.865 38.460 -0.112 0.000 0.975 55 Y HN 0.242 nan 8.280 nan 0.000 0.492 56 Q N -1.075 118.470 119.800 -0.425 0.000 2.079 56 Q HA -0.238 4.102 4.340 0.000 0.000 0.200 56 Q C 2.150 177.790 176.000 -0.599 0.000 0.974 56 Q CA 1.539 56.934 55.803 -0.680 0.000 0.840 56 Q CB -0.666 27.311 28.738 -1.270 0.000 0.898 56 Q HN 0.671 nan 8.270 nan 0.000 0.430 57 W N 0.351 121.105 121.300 -0.909 0.000 2.333 57 W HA -0.231 4.429 4.660 0.000 0.000 0.316 57 W C 1.361 177.701 176.519 -0.299 0.000 1.215 57 W CA 1.231 58.261 57.345 -0.526 0.000 1.278 57 W CB -0.527 28.569 29.460 -0.605 0.000 1.154 57 W HN 0.330 nan 8.180 nan 0.000 0.486 58 W N 0.664 121.996 121.300 0.052 0.000 2.467 58 W HA -0.054 4.606 4.660 0.000 0.000 0.275 58 W C 2.496 178.964 176.519 -0.085 0.000 1.239 58 W CA 1.133 58.464 57.345 -0.024 0.000 1.266 58 W CB -1.257 28.109 29.460 -0.157 0.000 1.112 58 W HN 0.035 nan 8.180 nan 0.000 0.576 59 R N 1.022 121.492 120.500 -0.050 0.000 2.096 59 R HA -0.188 4.152 4.340 0.000 0.000 0.240 59 R C 1.542 177.845 176.300 0.005 0.000 1.139 59 R CA 2.315 58.333 56.100 -0.137 0.000 0.952 59 R CB -0.465 29.623 30.300 -0.353 0.000 0.854 59 R HN -0.059 nan 8.270 nan 0.000 0.436 60 D N -0.127 120.317 120.400 0.074 0.000 2.144 60 D HA -0.120 4.520 4.640 0.000 0.000 0.199 60 D C 1.926 178.317 176.300 0.152 0.000 0.984 60 D CA 1.077 55.163 54.000 0.142 0.000 0.834 60 D CB -0.106 40.818 40.800 0.207 0.000 0.955 60 D HN 0.118 nan 8.370 nan 0.000 0.465 61 V N 0.816 120.863 119.914 0.221 0.000 2.427 61 V HA -0.168 3.952 4.120 0.000 0.000 0.248 61 V C 2.388 178.517 176.094 0.058 0.000 1.051 61 V CA 0.939 63.394 62.300 0.257 0.000 1.048 61 V CB -0.256 31.820 31.823 0.422 0.000 0.666 61 V HN 0.180 nan 8.190 nan 0.000 0.456 62 I N -0.342 120.219 120.570 -0.015 0.000 2.202 62 I HA -0.204 3.966 4.170 0.000 0.000 0.242 62 I C 2.704 178.536 176.117 -0.475 0.000 1.091 62 I CA 1.407 62.562 61.300 -0.242 0.000 1.368 62 I CB -0.420 37.443 38.000 -0.228 0.000 1.058 62 I HN 0.186 nan 8.210 nan 0.000 0.410 63 R N 0.871 121.218 120.500 -0.256 0.000 2.103 63 R HA -0.218 4.122 4.340 0.000 0.000 0.242 63 R C 2.105 178.394 176.300 -0.019 0.000 1.142 63 R CA 1.697 57.758 56.100 -0.066 0.000 0.960 63 R CB -0.436 29.962 30.300 0.163 0.000 0.858 63 R HN 0.441 nan 8.270 nan 0.000 0.439 64 E N -0.071 120.137 120.200 0.013 0.000 2.204 64 E HA -0.140 4.210 4.350 0.000 0.000 0.194 64 E C 1.887 178.445 176.600 -0.070 0.000 0.989 64 E CA 1.521 57.980 56.400 0.098 0.000 0.824 64 E CB 0.171 29.983 29.700 0.186 0.000 0.756 64 E HN 0.416 nan 8.360 nan 0.000 0.477 65 S N -0.875 114.629 115.700 -0.326 0.000 2.738 65 S HA 0.019 4.489 4.470 0.000 0.000 0.216 65 S C 2.133 176.505 174.600 -0.381 0.000 0.968 65 S CA 0.450 58.318 58.200 -0.554 0.000 0.879 65 S CB -0.348 62.184 63.200 -1.113 0.000 0.837 65 S HN -0.010 nan 8.310 nan 0.000 0.622 66 T N 1.909 116.185 114.554 -0.464 0.000 2.746 66 T HA 0.112 4.462 4.350 0.000 0.000 0.267 66 T C 1.337 175.935 174.700 -0.171 0.000 1.039 66 T CA 1.581 63.421 62.100 -0.432 0.000 1.142 66 T CB -0.555 67.834 68.868 -0.799 0.000 0.866 66 T HN 0.447 nan 8.240 nan 0.000 0.444 67 F N 0.618 120.454 119.950 -0.190 0.000 2.317 67 F HA 0.128 4.655 4.527 0.000 0.000 0.293 67 F C 2.701 178.438 175.800 -0.104 0.000 1.085 67 F CA 0.165 58.083 58.000 -0.137 0.000 1.390 67 F CB 0.048 38.982 39.000 -0.110 0.000 1.077 67 F HN 0.071 nan 8.300 nan 0.000 0.517 68 Q N -0.320 119.511 119.800 0.053 0.000 2.378 68 Q HA 0.204 4.544 4.340 0.000 0.000 0.216 68 Q C 1.335 177.193 176.000 -0.236 0.000 0.892 68 Q CA 0.497 56.272 55.803 -0.047 0.000 0.931 68 Q CB 1.166 29.955 28.738 0.085 0.000 1.086 68 Q HN 0.458 nan 8.270 nan 0.000 0.528 69 G N 0.962 109.650 108.800 -0.187 0.000 2.147 69 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 69 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 69 G C 0.373 175.150 174.900 -0.204 0.000 1.005 69 G CA 0.367 45.357 45.100 -0.184 0.000 0.713 69 G HN 0.435 nan 8.290 nan 0.000 0.515 70 H N -0.240 118.768 119.070 -0.103 0.000 2.548 70 H HA 0.054 4.610 4.556 0.000 0.000 0.268 70 H C 0.743 176.115 175.328 0.073 0.000 0.975 70 H CA 0.668 56.627 56.048 -0.150 0.000 1.195 70 H CB 0.278 29.667 29.762 -0.622 0.000 1.397 70 H HN 0.683 nan 8.280 nan 0.000 0.572 71 H N 2.182 121.279 119.070 0.045 0.000 3.014 71 H HA 0.083 4.639 4.556 0.000 0.000 0.266 71 H C 0.547 175.966 175.328 0.151 0.000 1.455 71 H CA -0.474 55.657 56.048 0.137 0.000 1.402 71 H CB 0.349 30.264 29.762 0.256 0.000 1.626 71 H HN 0.215 nan 8.280 nan 0.000 0.520 72 T N 0.210 114.850 114.554 0.143 0.000 2.766 72 T HA 0.024 4.374 4.350 0.000 0.000 0.295 72 T C -1.513 173.178 174.700 -0.014 0.000 1.024 72 T CA -1.782 60.347 62.100 0.049 0.000 1.018 72 T CB 1.153 70.006 68.868 -0.025 0.000 1.002 72 T HN 0.176 nan 8.240 nan 0.000 0.532 73 P HA -0.100 nan 4.420 nan 0.000 0.216 73 P C 1.651 178.902 177.300 -0.083 0.000 1.153 73 P CA 1.646 64.692 63.100 -0.091 0.000 0.858 73 P CB -0.325 31.335 31.700 -0.067 0.000 0.789 74 A N -0.951 121.817 122.820 -0.087 0.000 1.930 74 A HA -0.134 4.186 4.320 0.000 0.000 0.217 74 A C 2.336 179.930 177.584 0.016 0.000 1.175 74 A CA 1.616 53.619 52.037 -0.056 0.000 0.627 74 A CB -1.573 17.259 19.000 -0.281 0.000 0.815 74 A HN 0.047 nan 8.150 nan 0.000 0.443 75 V N -0.271 119.627 119.914 -0.028 0.000 2.379 75 V HA -0.258 3.862 4.120 0.000 0.000 0.245 75 V C 2.673 178.677 176.094 -0.150 0.000 1.044 75 V CA 2.168 64.461 62.300 -0.012 0.000 1.036 75 V CB -0.618 31.188 31.823 -0.029 0.000 0.664 75 V HN 0.755 nan 8.190 nan 0.000 0.453 76 Q N 0.170 119.863 119.800 -0.179 0.000 2.084 76 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 76 Q C 2.358 178.148 176.000 -0.349 0.000 0.978 76 Q CA 1.988 57.622 55.803 -0.281 0.000 0.844 76 Q CB -0.127 28.457 28.738 -0.256 0.000 0.898 76 Q HN 0.601 nan 8.270 nan 0.000 0.426 77 K N -0.785 119.492 120.400 -0.206 0.000 2.148 77 K HA -0.099 4.221 4.320 0.000 0.000 0.204 77 K C 1.840 178.341 176.600 -0.165 0.000 1.050 77 K CA 1.221 57.381 56.287 -0.212 0.000 0.942 77 K CB -0.249 32.194 32.500 -0.094 0.000 0.724 77 K HN 0.323 nan 8.250 nan 0.000 0.446 78 G N 1.407 110.216 108.800 0.015 0.000 2.402 78 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 78 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 78 G C 1.474 176.410 174.900 0.059 0.000 1.162 78 G CA 0.510 45.712 45.100 0.170 0.000 0.777 78 G HN 0.194 nan 8.290 nan 0.000 0.539 79 L N -0.047 121.097 121.223 -0.132 0.000 2.042 79 L HA -0.129 4.211 4.340 0.000 0.000 0.210 79 L C 3.170 179.878 176.870 -0.271 0.000 1.076 79 L CA 1.197 55.915 54.840 -0.203 0.000 0.749 79 L CB -0.393 41.448 42.059 -0.363 0.000 0.893 79 L HN 0.161 nan 8.230 nan 0.000 0.432 80 R N -0.930 119.231 120.500 -0.566 0.000 2.094 80 R HA -0.226 4.114 4.340 0.000 0.000 0.239 80 R C 2.340 178.764 176.300 0.207 0.000 1.137 80 R CA 1.970 58.030 56.100 -0.068 0.000 0.943 80 R CB -0.706 29.505 30.300 -0.147 0.000 0.850 80 R HN 0.248 nan 8.270 nan 0.000 0.433 81 Y N 0.171 120.556 120.300 0.141 0.000 2.165 81 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 81 Y C 2.635 178.639 175.900 0.173 0.000 1.155 81 Y CA 1.450 59.629 58.100 0.132 0.000 1.164 81 Y CB -1.030 37.475 38.460 0.076 0.000 0.978 81 Y HN 0.208 nan 8.280 nan 0.000 0.513 82 G N -0.954 108.052 108.800 0.343 0.000 2.418 82 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 82 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 82 G C 1.693 176.807 174.900 0.357 0.000 1.158 82 G CA 1.119 46.394 45.100 0.291 0.000 0.771 82 G HN 0.288 nan 8.290 nan 0.000 0.545 83 M N 0.614 120.487 119.600 0.455 0.000 2.099 83 M HA 0.156 4.636 4.480 0.000 0.000 0.262 83 M C 2.370 178.985 176.300 0.524 0.000 1.067 83 M CA 1.040 56.678 55.300 0.564 0.000 1.124 83 M CB -0.480 32.593 32.600 0.788 0.000 1.353 83 M HN 0.241 nan 8.290 nan 0.000 0.410 84 I N -0.452 120.382 120.570 0.440 0.000 2.091 84 I HA -0.383 3.787 4.170 0.000 0.000 0.239 84 I C 2.182 178.411 176.117 0.185 0.000 1.061 84 I CA 1.588 63.017 61.300 0.216 0.000 1.317 84 I CB -0.685 37.382 38.000 0.113 0.000 1.031 84 I HN 0.301 nan 8.210 nan 0.000 0.401 85 L N -0.391 120.963 121.223 0.218 0.000 2.042 85 L HA -0.263 4.077 4.340 0.000 0.000 0.210 85 L C 2.592 179.575 176.870 0.188 0.000 1.076 85 L CA 1.398 56.340 54.840 0.169 0.000 0.749 85 L CB -0.711 41.453 42.059 0.175 0.000 0.893 85 L HN 0.215 nan 8.230 nan 0.000 0.432 86 F N 0.830 120.853 119.950 0.122 0.000 2.134 86 F HA -0.220 4.307 4.527 0.000 0.000 0.299 86 F C 2.278 178.111 175.800 0.054 0.000 1.097 86 F CA 1.414 59.477 58.000 0.104 0.000 1.264 86 F CB -0.221 38.864 39.000 0.142 0.000 1.001 86 F HN -0.107 nan 8.300 nan 0.000 0.479 87 I N 0.023 120.569 120.570 -0.040 0.000 2.226 87 I HA -0.334 3.836 4.170 0.000 0.000 0.245 87 I C 2.429 178.348 176.117 -0.330 0.000 1.100 87 I CA 1.446 62.542 61.300 -0.340 0.000 1.374 87 I CB -0.508 37.416 38.000 -0.128 0.000 1.057 87 I HN 0.163 nan 8.210 nan 0.000 0.413 88 I N 0.625 121.119 120.570 -0.127 0.000 2.208 88 I HA -0.324 3.846 4.170 0.000 0.000 0.245 88 I C 2.785 178.857 176.117 -0.074 0.000 1.097 88 I CA 1.883 63.141 61.300 -0.070 0.000 1.363 88 I CB -0.381 37.611 38.000 -0.013 0.000 1.051 88 I HN 0.342 nan 8.210 nan 0.000 0.413 89 S N 0.243 115.881 115.700 -0.103 0.000 2.382 89 S HA -0.162 4.308 4.470 0.000 0.000 0.228 89 S C 1.770 176.329 174.600 -0.069 0.000 1.027 89 S CA 0.911 59.069 58.200 -0.070 0.000 0.991 89 S CB -0.401 62.760 63.200 -0.065 0.000 0.823 89 S HN 0.447 nan 8.310 nan 0.000 0.469 90 E N 1.028 121.098 120.200 -0.217 0.000 2.152 90 E HA -0.025 4.325 4.350 0.000 0.000 0.192 90 E C 2.270 179.059 176.600 0.315 0.000 0.983 90 E CA 0.950 57.328 56.400 -0.037 0.000 0.818 90 E CB -0.426 29.069 29.700 -0.341 0.000 0.758 90 E HN 0.455 nan 8.360 nan 0.000 0.467 91 V N 2.070 122.090 119.914 0.177 0.000 2.255 91 V HA -0.263 3.857 4.120 0.000 0.000 0.247 91 V C 2.476 178.713 176.094 0.238 0.000 1.051 91 V CA 1.340 63.810 62.300 0.284 0.000 1.018 91 V CB -0.468 31.421 31.823 0.109 0.000 0.641 91 V HN 0.275 nan 8.190 nan 0.000 0.445 92 L N -1.162 120.148 121.223 0.146 0.000 2.042 92 L HA -0.204 4.136 4.340 0.000 0.000 0.210 92 L C 2.366 179.338 176.870 0.169 0.000 1.076 92 L CA 2.221 57.136 54.840 0.125 0.000 0.749 92 L CB -1.307 40.800 42.059 0.080 0.000 0.893 92 L HN 0.388 nan 8.230 nan 0.000 0.432 93 F N 0.486 120.448 119.950 0.019 0.000 2.043 93 F HA -0.290 4.237 4.527 0.000 0.000 0.297 93 F C 2.455 178.243 175.800 -0.020 0.000 1.121 93 F CA 1.606 59.565 58.000 -0.069 0.000 1.199 93 F CB -0.775 38.150 39.000 -0.125 0.000 0.968 93 F HN -0.066 nan 8.300 nan 0.000 0.478 94 F N 0.143 120.218 119.950 0.210 0.000 2.216 94 F HA -0.191 4.336 4.527 0.000 0.000 0.300 94 F C 2.503 178.519 175.800 0.360 0.000 1.085 94 F CA 1.813 59.992 58.000 0.298 0.000 1.326 94 F CB -1.071 38.135 39.000 0.343 0.000 1.027 94 F HN -0.102 nan 8.300 nan 0.000 0.497 95 T N -0.633 114.146 114.554 0.376 0.000 2.759 95 T HA -0.185 4.165 4.350 0.000 0.000 0.269 95 T C 2.352 177.206 174.700 0.257 0.000 1.042 95 T CA 1.377 63.657 62.100 0.300 0.000 1.140 95 T CB -1.008 67.944 68.868 0.139 0.000 0.864 95 T HN 0.467 nan 8.240 nan 0.000 0.455 96 G N 0.734 109.527 108.800 -0.011 0.000 2.476 96 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 96 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 96 G C 1.202 175.914 174.900 -0.314 0.000 1.164 96 G CA 0.677 45.629 45.100 -0.247 0.000 0.768 96 G HN 0.482 nan 8.290 nan 0.000 0.560 97 F N -0.102 119.814 119.950 -0.057 0.000 2.259 97 F HA 0.198 4.725 4.527 0.000 0.000 0.298 97 F C 2.317 178.115 175.800 -0.003 0.000 1.088 97 F CA 0.339 58.288 58.000 -0.084 0.000 1.358 97 F CB -0.579 38.292 39.000 -0.214 0.000 1.040 97 F HN 0.065 nan 8.300 nan 0.000 0.505 98 F N -1.498 118.643 119.950 0.319 0.000 2.186 98 F HA -0.221 4.306 4.527 0.000 0.000 0.299 98 F C 2.299 178.362 175.800 0.439 0.000 1.090 98 F CA 1.054 59.260 58.000 0.343 0.000 1.307 98 F CB -0.813 38.370 39.000 0.306 0.000 1.019 98 F HN 0.044 nan 8.300 nan 0.000 0.489 99 W N 1.447 122.933 121.300 0.310 0.000 2.355 99 W HA -0.198 4.462 4.660 0.000 0.000 0.309 99 W C 2.416 179.022 176.519 0.145 0.000 1.206 99 W CA 1.908 59.369 57.345 0.192 0.000 1.284 99 W CB -1.084 28.412 29.460 0.061 0.000 1.145 99 W HN 0.005 nan 8.180 nan 0.000 0.502 100 A N 0.157 123.145 122.820 0.281 0.000 1.883 100 A HA -0.260 4.060 4.320 0.000 0.000 0.217 100 A C 2.069 179.765 177.584 0.187 0.000 1.186 100 A CA 1.921 54.039 52.037 0.136 0.000 0.624 100 A CB -1.683 17.355 19.000 0.063 0.000 0.822 100 A HN 0.357 nan 8.150 nan 0.000 0.444 101 F N -0.630 119.340 119.950 0.034 0.000 2.095 101 F HA -0.217 4.310 4.527 0.000 0.000 0.298 101 F C 2.117 177.790 175.800 -0.211 0.000 1.104 101 F CA 1.824 59.739 58.000 -0.142 0.000 1.232 101 F CB -0.608 38.212 39.000 -0.299 0.000 0.987 101 F HN 0.321 nan 8.300 nan 0.000 0.475 102 Y N -1.022 119.199 120.300 -0.133 0.000 2.242 102 Y HA -0.221 4.329 4.550 0.000 0.000 0.291 102 Y C 2.678 178.454 175.900 -0.206 0.000 1.137 102 Y CA 1.780 59.705 58.100 -0.290 0.000 1.181 102 Y CB -0.804 37.585 38.460 -0.119 0.000 0.989 102 Y HN 0.280 nan 8.280 nan 0.000 0.527 103 H N -0.814 118.292 119.070 0.060 0.000 2.321 103 H HA -0.138 4.418 4.556 0.000 0.000 0.300 103 H C 2.219 177.496 175.328 -0.084 0.000 1.087 103 H CA 2.034 58.122 56.048 0.066 0.000 1.319 103 H CB 0.002 29.859 29.762 0.159 0.000 1.379 103 H HN 0.092 nan 8.280 nan 0.000 0.501 104 S N -0.719 114.951 115.700 -0.051 0.000 2.377 104 S HA -0.132 4.338 4.470 0.000 0.000 0.223 104 S C 2.279 176.601 174.600 -0.463 0.000 1.030 104 S CA 0.986 59.112 58.200 -0.123 0.000 0.970 104 S CB -0.162 62.997 63.200 -0.068 0.000 0.830 104 S HN 0.693 nan 8.310 nan 0.000 0.473 105 S N 1.490 116.583 115.700 -1.012 0.000 2.446 105 S HA 0.200 4.670 4.470 0.000 0.000 0.225 105 S C 1.689 175.938 174.600 -0.584 0.000 1.016 105 S CA 0.257 57.539 58.200 -1.531 0.000 0.943 105 S CB -0.486 61.255 63.200 -2.431 0.000 0.786 105 S HN 0.359 nan 8.310 nan 0.000 0.508 106 L N 0.762 121.810 121.223 -0.291 0.000 2.313 106 L HA 0.252 4.592 4.340 0.000 0.000 0.214 106 L C 1.352 178.170 176.870 -0.087 0.000 1.119 106 L CA 0.830 55.633 54.840 -0.062 0.000 0.809 106 L CB -0.230 41.826 42.059 -0.005 0.000 0.933 106 L HN 0.476 nan 8.230 nan 0.000 0.449 107 A N 0.537 123.275 122.820 -0.137 0.000 3.317 107 A HA 0.419 4.739 4.320 0.000 0.000 0.307 107 A C -2.461 175.096 177.584 -0.044 0.000 1.003 107 A CA -0.940 51.041 52.037 -0.093 0.000 0.882 107 A CB -0.215 18.693 19.000 -0.153 0.000 1.136 107 A HN -0.111 nan 8.150 nan 0.000 0.488 108 P HA 0.206 nan 4.420 nan 0.000 0.276 108 P C 0.565 177.909 177.300 0.073 0.000 1.235 108 P CA 0.495 63.661 63.100 0.110 0.000 0.772 108 P CB 0.940 32.777 31.700 0.227 0.000 0.871 109 T N 1.079 115.680 114.554 0.079 0.000 2.766 109 T HA 0.165 4.515 4.350 0.000 0.000 0.295 109 T C -1.673 173.051 174.700 0.041 0.000 1.024 109 T CA -1.377 60.754 62.100 0.052 0.000 1.018 109 T CB -0.342 68.561 68.868 0.058 0.000 1.002 109 T HN 0.140 nan 8.240 nan 0.000 0.532 110 P HA -0.085 nan 4.420 nan 0.000 0.216 110 P C 1.265 178.571 177.300 0.009 0.000 1.150 110 P CA 1.115 64.224 63.100 0.014 0.000 0.843 110 P CB -0.037 31.669 31.700 0.010 0.000 0.787 111 E N -0.923 119.286 120.200 0.015 0.000 2.219 111 E HA -0.139 4.211 4.350 0.000 0.000 0.198 111 E C 1.672 178.271 176.600 -0.002 0.000 0.998 111 E CA 0.903 57.308 56.400 0.009 0.000 0.818 111 E CB -0.651 29.061 29.700 0.019 0.000 0.741 111 E HN 0.279 nan 8.360 nan 0.000 0.477 112 L N -1.615 119.612 121.223 0.006 0.000 2.529 112 L HA 0.212 4.552 4.340 0.000 0.000 0.223 112 L C 1.267 178.113 176.870 -0.041 0.000 1.113 112 L CA 0.499 55.328 54.840 -0.018 0.000 0.861 112 L CB 0.214 42.294 42.059 0.035 0.000 1.012 112 L HN 0.404 nan 8.230 nan 0.000 0.461 113 G N -0.632 108.155 108.800 -0.022 0.000 2.179 113 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 113 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 113 G C 0.890 175.783 174.900 -0.011 0.000 0.990 113 G CA -0.062 45.021 45.100 -0.028 0.000 0.646 113 G HN 0.509 nan 8.290 nan 0.000 0.517 114 G N -1.233 107.573 108.800 0.010 0.000 2.225 114 G HA2 0.022 3.982 3.960 0.000 0.000 0.267 114 G HA3 0.022 3.982 3.960 0.000 0.000 0.267 114 G C 1.027 175.946 174.900 0.031 0.000 1.024 114 G CA 1.463 46.577 45.100 0.023 0.000 0.784 114 G HN 2.404 nan 8.290 nan 0.000 0.507 115 C N -3.294 116.029 119.300 0.037 0.000 3.236 115 C HA 0.913 5.373 4.460 0.000 0.000 0.312 115 C C -0.347 174.708 174.990 0.108 0.000 1.374 115 C CA -1.766 57.281 59.018 0.048 0.000 1.455 115 C CB 2.037 29.769 27.740 -0.013 0.000 1.834 115 C HN 0.794 nan 8.230 nan 0.000 0.460 116 W N 1.946 123.184 121.300 -0.104 0.000 2.839 116 W HA 0.529 5.189 4.660 0.000 0.000 0.334 116 W C -2.716 173.718 176.519 -0.142 0.000 1.064 116 W CA -1.594 55.685 57.345 -0.110 0.000 1.236 116 W CB 1.674 31.059 29.460 -0.125 0.000 1.405 116 W HN 0.718 nan 8.180 nan 0.000 0.478 117 P HA 0.148 nan 4.420 nan 0.000 0.269 117 P C -2.505 174.393 177.300 -0.670 0.000 1.217 117 P CA -0.531 61.961 63.100 -1.014 0.000 0.783 117 P CB -0.207 30.980 31.700 -0.855 0.000 0.898 118 P HA 0.035 nan 4.420 nan 0.000 0.269 118 P C -0.351 176.726 177.300 -0.373 0.000 1.215 118 P CA 0.179 63.027 63.100 -0.420 0.000 0.780 118 P CB 0.060 31.516 31.700 -0.406 0.000 0.898 119 T N 1.933 116.344 114.554 -0.238 0.000 2.923 119 T HA 0.227 4.577 4.350 0.000 0.000 0.304 119 T C 1.476 176.012 174.700 -0.273 0.000 1.044 119 T CA 1.623 63.597 62.100 -0.210 0.000 1.141 119 T CB -0.575 68.214 68.868 -0.132 0.000 1.023 119 T HN 0.856 nan 8.240 nan 0.000 0.533 120 G N 2.259 110.868 108.800 -0.319 0.000 2.199 120 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 120 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 120 G C 0.161 174.669 174.900 -0.652 0.000 0.982 120 G CA -0.422 44.446 45.100 -0.385 0.000 0.632 120 G HN 0.645 nan 8.290 nan 0.000 0.529 121 I N 2.447 122.575 120.570 -0.736 0.000 2.331 121 I HA 0.355 4.525 4.170 0.000 0.000 0.292 121 I C -0.178 175.389 176.117 -0.917 0.000 0.998 121 I CA -0.726 60.059 61.300 -0.858 0.000 1.267 121 I CB 0.935 38.251 38.000 -1.139 0.000 1.386 121 I HN 0.101 nan 8.210 nan 0.000 0.476 122 H N 6.474 125.372 119.070 -0.287 0.000 2.691 122 H HA 0.366 4.922 4.556 0.000 0.000 0.281 122 H C -2.242 173.007 175.328 -0.130 0.000 1.121 122 H CA -2.136 53.802 56.048 -0.183 0.000 1.254 122 H CB 0.612 30.331 29.762 -0.073 0.000 1.390 122 H HN 0.243 nan 8.280 nan 0.000 0.491 123 P HA 0.007 nan 4.420 nan 0.000 0.269 123 P C 0.580 177.989 177.300 0.182 0.000 1.209 123 P CA -0.356 62.699 63.100 -0.074 0.000 0.776 123 P CB 0.980 32.645 31.700 -0.059 0.000 0.876 124 L N 1.851 123.273 121.223 0.331 0.000 2.516 124 L HA 0.005 4.345 4.340 0.000 0.000 0.288 124 L C 1.221 178.249 176.870 0.263 0.000 1.246 124 L CA 0.165 55.192 54.840 0.312 0.000 0.844 124 L CB -0.164 42.149 42.059 0.424 0.000 1.106 124 L HN 0.452 nan 8.230 nan 0.000 0.509 125 N N 3.759 122.583 118.700 0.207 0.000 2.411 125 N HA 0.113 4.853 4.740 0.000 0.000 0.259 125 N C -1.730 173.899 175.510 0.198 0.000 1.103 125 N CA -1.759 51.390 53.050 0.165 0.000 0.954 125 N CB 1.295 39.848 38.487 0.111 0.000 1.085 125 N HN 0.293 nan 8.380 nan 0.000 0.485 126 P HA -0.044 nan 4.420 nan 0.000 0.234 126 P C 0.884 178.286 177.300 0.170 0.000 1.167 126 P CA 0.362 63.586 63.100 0.206 0.000 0.763 126 P CB 0.507 32.221 31.700 0.023 0.000 0.835 127 L N -0.720 120.551 121.223 0.081 0.000 2.607 127 L HA 0.223 4.563 4.340 0.000 0.000 0.228 127 L C 1.627 178.528 176.870 0.051 0.000 1.123 127 L CA 0.636 55.499 54.840 0.039 0.000 0.890 127 L CB -0.959 41.099 42.059 -0.003 0.000 1.103 127 L HN 0.037 nan 8.230 nan 0.000 0.468 128 E N -0.805 119.445 120.200 0.083 0.000 3.349 128 E HA 0.065 4.415 4.350 0.000 0.000 0.412 128 E C 1.720 178.352 176.600 0.054 0.000 0.363 128 E CA -0.043 56.397 56.400 0.066 0.000 2.411 128 E CB 0.234 29.980 29.700 0.076 0.000 2.217 128 E HN -0.147 nan 8.360 nan 0.000 0.453 129 V N 1.817 121.765 119.914 0.056 0.000 2.392 129 V HA -0.175 3.945 4.120 0.000 0.000 0.249 129 V C -1.150 174.941 176.094 -0.004 0.000 1.059 129 V CA 1.943 64.245 62.300 0.003 0.000 1.051 129 V CB -1.432 30.390 31.823 -0.002 0.000 0.658 129 V HN 0.347 nan 8.190 nan 0.000 0.455 130 P HA -0.171 nan 4.420 nan 0.000 0.217 130 P C 1.864 179.200 177.300 0.060 0.000 1.148 130 P CA 1.221 64.385 63.100 0.107 0.000 0.828 130 P CB -0.009 31.787 31.700 0.160 0.000 0.783 131 L N -1.143 120.096 121.223 0.027 0.000 2.072 131 L HA -0.055 4.285 4.340 0.000 0.000 0.205 131 L C 2.074 178.872 176.870 -0.118 0.000 1.079 131 L CA 1.458 56.227 54.840 -0.118 0.000 0.752 131 L CB -1.404 40.635 42.059 -0.034 0.000 0.906 131 L HN -0.142 nan 8.230 nan 0.000 0.436 132 L N 0.161 121.336 121.223 -0.081 0.000 2.012 132 L HA -0.247 4.093 4.340 0.000 0.000 0.210 132 L C 2.257 179.034 176.870 -0.155 0.000 1.073 132 L CA 1.859 56.639 54.840 -0.101 0.000 0.748 132 L CB -1.107 40.890 42.059 -0.102 0.000 0.891 132 L HN 0.357 nan 8.230 nan 0.000 0.431 133 N N -0.762 117.809 118.700 -0.215 0.000 2.094 133 N HA -0.184 4.556 4.740 0.000 0.000 0.191 133 N C 1.730 177.123 175.510 -0.195 0.000 1.023 133 N CA 2.024 54.903 53.050 -0.285 0.000 0.857 133 N CB -0.664 37.504 38.487 -0.530 0.000 1.013 133 N HN 0.473 nan 8.380 nan 0.000 0.426 134 T N 0.486 115.002 114.554 -0.063 0.000 2.708 134 T HA -0.137 4.213 4.350 0.000 0.000 0.266 134 T C 2.201 176.874 174.700 -0.045 0.000 1.037 134 T CA 1.800 63.919 62.100 0.032 0.000 1.146 134 T CB -0.437 68.291 68.868 -0.232 0.000 0.865 134 T HN 0.494 nan 8.240 nan 0.000 0.435 135 S N 1.183 116.845 115.700 -0.063 0.000 2.382 135 S HA -0.084 4.386 4.470 0.000 0.000 0.228 135 S C 2.166 176.773 174.600 0.011 0.000 1.027 135 S CA 0.956 59.144 58.200 -0.020 0.000 0.991 135 S CB -0.916 62.278 63.200 -0.011 0.000 0.823 135 S HN 0.283 nan 8.310 nan 0.000 0.469 136 V N 2.085 121.997 119.914 -0.004 0.000 2.307 136 V HA -0.083 4.037 4.120 0.000 0.000 0.245 136 V C 2.613 178.732 176.094 0.042 0.000 1.045 136 V CA 1.796 64.125 62.300 0.049 0.000 1.024 136 V CB -0.756 31.077 31.823 0.018 0.000 0.651 136 V HN 0.478 nan 8.190 nan 0.000 0.449 137 L N -0.880 120.304 121.223 -0.066 0.000 2.046 137 L HA -0.184 4.156 4.340 0.000 0.000 0.208 137 L C 2.430 179.292 176.870 -0.013 0.000 1.077 137 L CA 1.491 56.253 54.840 -0.130 0.000 0.747 137 L CB -0.547 41.271 42.059 -0.402 0.000 0.896 137 L HN 0.306 nan 8.230 nan 0.000 0.432 138 L N -0.275 120.957 121.223 0.015 0.000 2.042 138 L HA -0.229 4.111 4.340 0.000 0.000 0.210 138 L C 2.902 179.834 176.870 0.104 0.000 1.076 138 L CA 1.275 56.151 54.840 0.060 0.000 0.749 138 L CB -0.714 41.372 42.059 0.044 0.000 0.893 138 L HN 0.253 nan 8.230 nan 0.000 0.432 139 A N 0.087 122.965 122.820 0.098 0.000 1.908 139 A HA -0.255 4.065 4.320 0.000 0.000 0.218 139 A C 2.519 180.204 177.584 0.167 0.000 1.181 139 A CA 2.221 54.331 52.037 0.121 0.000 0.627 139 A CB -0.776 18.290 19.000 0.110 0.000 0.818 139 A HN 0.551 nan 8.150 nan 0.000 0.445 140 S N -0.525 115.295 115.700 0.200 0.000 2.402 140 S HA 0.044 4.514 4.470 0.000 0.000 0.229 140 S C 2.016 176.817 174.600 0.336 0.000 1.021 140 S CA 1.240 59.608 58.200 0.280 0.000 0.974 140 S CB -1.084 62.394 63.200 0.463 0.000 0.800 140 S HN 0.699 nan 8.310 nan 0.000 0.484 141 G N 1.523 110.521 108.800 0.330 0.000 2.442 141 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 141 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 141 G C 1.402 176.508 174.900 0.343 0.000 1.141 141 G CA 1.114 46.437 45.100 0.371 0.000 0.763 141 G HN 0.491 nan 8.290 nan 0.000 0.554 142 V N 1.757 121.825 119.914 0.257 0.000 2.283 142 V HA -0.183 3.937 4.120 0.000 0.000 0.243 142 V C 3.265 179.534 176.094 0.291 0.000 1.039 142 V CA 2.352 64.796 62.300 0.239 0.000 1.016 142 V CB -0.594 31.331 31.823 0.170 0.000 0.650 142 V HN 0.609 nan 8.190 nan 0.000 0.449 143 S N 0.135 116.002 115.700 0.277 0.000 2.382 143 S HA -0.194 4.276 4.470 0.000 0.000 0.228 143 S C 2.051 176.783 174.600 0.221 0.000 1.027 143 S CA 1.762 60.155 58.200 0.321 0.000 0.991 143 S CB -0.745 62.599 63.200 0.241 0.000 0.823 143 S HN 0.505 nan 8.310 nan 0.000 0.469 144 I N 1.831 122.490 120.570 0.148 0.000 2.361 144 I HA -0.177 3.993 4.170 0.000 0.000 0.251 144 I C 2.224 178.498 176.117 0.263 0.000 1.133 144 I CA 1.519 62.873 61.300 0.091 0.000 1.413 144 I CB -0.364 37.570 38.000 -0.109 0.000 1.073 144 I HN 0.328 nan 8.210 nan 0.000 0.424 145 T N -0.201 114.566 114.554 0.355 0.000 2.857 145 T HA -0.217 4.133 4.350 0.000 0.000 0.266 145 T C 1.272 176.283 174.700 0.518 0.000 1.048 145 T CA 1.259 63.641 62.100 0.469 0.000 1.139 145 T CB -0.464 68.671 68.868 0.445 0.000 0.874 145 T HN 0.608 nan 8.240 nan 0.000 0.455 146 W N 2.832 124.267 121.300 0.225 0.000 2.317 146 W HA -0.168 4.492 4.660 0.000 0.000 0.318 146 W C 2.516 179.125 176.519 0.150 0.000 1.227 146 W CA 1.075 58.514 57.345 0.156 0.000 1.269 146 W CB -1.123 28.388 29.460 0.085 0.000 1.155 146 W HN 0.255 nan 8.180 nan 0.000 0.484 147 A N -0.665 122.128 122.820 -0.044 0.000 1.877 147 A HA -0.290 4.030 4.320 0.000 0.000 0.216 147 A C 2.189 179.668 177.584 -0.175 0.000 1.186 147 A CA 1.998 53.892 52.037 -0.238 0.000 0.620 147 A CB -1.622 17.345 19.000 -0.055 0.000 0.822 147 A HN 0.671 nan 8.150 nan 0.000 0.443 148 H N -1.777 117.269 119.070 -0.039 0.000 2.319 148 H HA -0.193 4.363 4.556 0.000 0.000 0.299 148 H C 2.122 177.287 175.328 -0.272 0.000 1.092 148 H CA 1.663 57.576 56.048 -0.226 0.000 1.302 148 H CB -0.134 29.703 29.762 0.123 0.000 1.373 148 H HN 0.631 nan 8.280 nan 0.000 0.497 149 H N -0.334 118.702 119.070 -0.056 0.000 2.387 149 H HA -0.075 4.481 4.556 0.000 0.000 0.299 149 H C 2.581 177.857 175.328 -0.087 0.000 1.090 149 H CA 1.319 57.307 56.048 -0.100 0.000 1.332 149 H CB 0.088 29.884 29.762 0.057 0.000 1.386 149 H HN 0.330 nan 8.280 nan 0.000 0.516 150 S N 0.775 116.503 115.700 0.048 0.000 2.382 150 S HA -0.120 4.350 4.470 0.000 0.000 0.228 150 S C 2.243 176.757 174.600 -0.143 0.000 1.027 150 S CA 0.777 58.976 58.200 -0.002 0.000 0.991 150 S CB -0.309 62.868 63.200 -0.039 0.000 0.823 150 S HN 0.178 nan 8.310 nan 0.000 0.469 151 L N 1.735 122.762 121.223 -0.326 0.000 2.017 151 L HA -0.004 4.336 4.340 0.000 0.000 0.208 151 L C 2.117 178.804 176.870 -0.306 0.000 1.073 151 L CA 1.836 56.414 54.840 -0.437 0.000 0.745 151 L CB -0.644 40.894 42.059 -0.870 0.000 0.894 151 L HN 0.299 nan 8.230 nan 0.000 0.432 152 M N -0.924 118.483 119.600 -0.322 0.000 2.159 152 M HA -0.191 4.289 4.480 0.000 0.000 0.263 152 M C 1.742 178.005 176.300 -0.063 0.000 1.063 152 M CA 1.661 56.859 55.300 -0.169 0.000 1.110 152 M CB -0.394 32.053 32.600 -0.254 0.000 1.374 152 M HN 0.310 nan 8.290 nan 0.000 0.411 153 E N -0.257 119.916 120.200 -0.045 0.000 2.502 153 E HA 0.067 4.417 4.350 0.000 0.000 0.194 153 E C 1.063 177.668 176.600 0.009 0.000 1.062 153 E CA 0.341 56.747 56.400 0.009 0.000 0.867 153 E CB 0.042 29.769 29.700 0.046 0.000 0.888 153 E HN 0.699 nan 8.360 nan 0.000 0.510 154 G N 2.473 111.262 108.800 -0.017 0.000 2.141 154 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 154 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 154 G C -0.174 174.722 174.900 -0.006 0.000 0.982 154 G CA 0.180 45.279 45.100 -0.002 0.000 0.662 154 G HN 0.290 nan 8.290 nan 0.000 0.527 155 D N 0.048 120.439 120.400 -0.015 0.000 2.467 155 D HA 0.382 5.022 4.640 0.000 0.000 0.220 155 D C 1.486 177.740 176.300 -0.077 0.000 1.103 155 D CA -0.642 53.357 54.000 -0.001 0.000 0.886 155 D CB 0.507 41.373 40.800 0.111 0.000 1.025 155 D HN 0.361 nan 8.370 nan 0.000 0.514 156 R N 3.830 124.265 120.500 -0.108 0.000 2.070 156 R HA -0.152 4.188 4.340 0.000 0.000 0.233 156 R C 1.848 178.010 176.300 -0.229 0.000 1.137 156 R CA 1.447 57.436 56.100 -0.185 0.000 0.945 156 R CB 0.094 30.283 30.300 -0.185 0.000 0.845 156 R HN 0.272 nan 8.270 nan 0.000 0.430 157 K N -0.672 119.587 120.400 -0.234 0.000 2.057 157 K HA -0.181 4.139 4.320 0.000 0.000 0.206 157 K C 1.698 178.134 176.600 -0.273 0.000 1.050 157 K CA 1.955 58.071 56.287 -0.285 0.000 0.935 157 K CB -0.110 32.187 32.500 -0.339 0.000 0.715 157 K HN 0.460 nan 8.250 nan 0.000 0.439 158 H N -0.580 118.448 119.070 -0.069 0.000 2.470 158 H HA 0.010 4.566 4.556 0.000 0.000 0.289 158 H C 1.996 177.094 175.328 -0.384 0.000 1.033 158 H CA 0.888 56.881 56.048 -0.092 0.000 1.331 158 H CB 0.205 30.080 29.762 0.189 0.000 1.414 158 H HN 0.140 nan 8.280 nan 0.000 0.545 159 M N 0.668 120.132 119.600 -0.227 0.000 2.067 159 M HA -0.160 4.320 4.480 0.000 0.000 0.260 159 M C 1.884 178.007 176.300 -0.295 0.000 1.069 159 M CA 1.596 56.693 55.300 -0.337 0.000 1.117 159 M CB -0.435 31.971 32.600 -0.322 0.000 1.334 159 M HN 0.351 nan 8.290 nan 0.000 0.407 160 L N -0.397 120.679 121.223 -0.245 0.000 2.046 160 L HA -0.263 4.077 4.340 0.000 0.000 0.208 160 L C 2.636 179.520 176.870 0.023 0.000 1.077 160 L CA 1.541 56.290 54.840 -0.153 0.000 0.747 160 L CB -0.712 41.181 42.059 -0.275 0.000 0.896 160 L HN 0.449 nan 8.230 nan 0.000 0.432 161 Q N -0.060 119.687 119.800 -0.089 0.000 2.030 161 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 161 Q C 2.287 178.183 176.000 -0.174 0.000 0.986 161 Q CA 2.108 57.885 55.803 -0.044 0.000 0.843 161 Q CB -0.151 28.592 28.738 0.008 0.000 0.904 161 Q HN 0.517 nan 8.270 nan 0.000 0.420 162 A N 0.533 122.947 122.820 -0.676 0.000 1.933 162 A HA -0.182 4.138 4.320 0.000 0.000 0.218 162 A C 1.960 179.379 177.584 -0.274 0.000 1.175 162 A CA 1.405 52.967 52.037 -0.792 0.000 0.628 162 A CB -0.713 17.468 19.000 -1.365 0.000 0.814 162 A HN 0.500 nan 8.150 nan 0.000 0.444 163 L N -1.699 119.428 121.223 -0.161 0.000 2.109 163 L HA 0.007 4.347 4.340 0.000 0.000 0.207 163 L C 2.110 178.947 176.870 -0.056 0.000 1.086 163 L CA 1.908 56.722 54.840 -0.043 0.000 0.760 163 L CB -0.882 41.238 42.059 0.102 0.000 0.910 163 L HN 0.422 nan 8.230 nan 0.000 0.437 164 F N -0.043 119.835 119.950 -0.121 0.000 2.134 164 F HA -0.205 4.322 4.527 0.000 0.000 0.299 164 F C 2.194 177.878 175.800 -0.193 0.000 1.097 164 F CA 1.756 59.597 58.000 -0.266 0.000 1.264 164 F CB -0.225 38.658 39.000 -0.194 0.000 1.001 164 F HN 0.076 nan 8.300 nan 0.000 0.479 165 I N -0.359 120.164 120.570 -0.079 0.000 2.226 165 I HA -0.323 3.847 4.170 0.000 0.000 0.245 165 I C 2.226 178.230 176.117 -0.188 0.000 1.100 165 I CA 1.717 62.951 61.300 -0.110 0.000 1.374 165 I CB -0.775 37.284 38.000 0.098 0.000 1.057 165 I HN 0.147 nan 8.210 nan 0.000 0.413 166 T N 1.183 115.623 114.554 -0.191 0.000 2.652 166 T HA -0.197 4.153 4.350 0.000 0.000 0.267 166 T C 1.894 176.373 174.700 -0.368 0.000 1.039 166 T CA 1.671 63.618 62.100 -0.254 0.000 1.153 166 T CB -0.390 68.264 68.868 -0.355 0.000 0.863 166 T HN 0.246 nan 8.240 nan 0.000 0.428 167 I N 1.027 121.323 120.570 -0.457 0.000 2.226 167 I HA -0.174 3.996 4.170 0.000 0.000 0.245 167 I C 2.760 178.643 176.117 -0.389 0.000 1.100 167 I CA 1.124 62.146 61.300 -0.464 0.000 1.374 167 I CB -0.670 37.031 38.000 -0.498 0.000 1.057 167 I HN 0.247 nan 8.210 nan 0.000 0.413 168 T N 1.250 115.493 114.554 -0.518 0.000 2.746 168 T HA -0.120 4.230 4.350 0.000 0.000 0.267 168 T C 1.935 176.549 174.700 -0.144 0.000 1.039 168 T CA 1.254 63.096 62.100 -0.430 0.000 1.142 168 T CB -0.270 68.256 68.868 -0.569 0.000 0.866 168 T HN 0.229 nan 8.240 nan 0.000 0.444 169 L N 0.578 121.756 121.223 -0.074 0.000 2.017 169 L HA -0.015 4.325 4.340 0.000 0.000 0.208 169 L C 3.044 180.033 176.870 0.197 0.000 1.073 169 L CA 1.405 56.314 54.840 0.115 0.000 0.745 169 L CB -1.124 41.010 42.059 0.124 0.000 0.894 169 L HN 0.343 nan 8.230 nan 0.000 0.432 170 G N -0.213 108.697 108.800 0.183 0.000 2.476 170 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 170 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 170 G C 1.597 176.624 174.900 0.211 0.000 1.164 170 G CA 1.174 46.457 45.100 0.305 0.000 0.768 170 G HN 0.197 nan 8.290 nan 0.000 0.560 171 V N -0.174 119.794 119.914 0.090 0.000 2.295 171 V HA -0.213 3.907 4.120 0.000 0.000 0.246 171 V C 2.302 178.486 176.094 0.150 0.000 1.049 171 V CA 1.894 64.242 62.300 0.080 0.000 1.024 171 V CB -0.712 31.102 31.823 -0.015 0.000 0.648 171 V HN 0.466 nan 8.190 nan 0.000 0.447 172 Y N 0.361 120.661 120.300 0.001 0.000 2.081 172 Y HA -0.318 4.232 4.550 0.000 0.000 0.280 172 Y C 2.305 178.206 175.900 0.002 0.000 1.163 172 Y CA 1.604 59.700 58.100 -0.007 0.000 1.135 172 Y CB -0.929 37.523 38.460 -0.013 0.000 0.970 172 Y HN 0.289 nan 8.280 nan 0.000 0.498 173 F N 0.629 120.495 119.950 -0.141 0.000 2.043 173 F HA -0.354 4.173 4.527 0.000 0.000 0.297 173 F C 2.353 178.021 175.800 -0.220 0.000 1.118 173 F CA 2.955 60.786 58.000 -0.283 0.000 1.202 173 F CB -0.910 37.941 39.000 -0.249 0.000 0.965 173 F HN 0.030 nan 8.300 nan 0.000 0.482 174 T N 1.662 116.294 114.554 0.131 0.000 2.665 174 T HA -0.234 4.116 4.350 0.000 0.000 0.268 174 T C 2.092 176.724 174.700 -0.113 0.000 1.035 174 T CA 1.957 64.072 62.100 0.025 0.000 1.151 174 T CB -0.619 68.316 68.868 0.112 0.000 0.862 174 T HN 0.277 nan 8.240 nan 0.000 0.438 175 L N 0.048 121.233 121.223 -0.064 0.000 2.141 175 L HA 0.002 4.342 4.340 0.000 0.000 0.209 175 L C 2.460 179.250 176.870 -0.133 0.000 1.094 175 L CA 0.919 55.726 54.840 -0.055 0.000 0.763 175 L CB -0.527 41.551 42.059 0.031 0.000 0.908 175 L HN 0.254 nan 8.230 nan 0.000 0.437 176 L N -0.811 120.253 121.223 -0.264 0.000 2.072 176 L HA -0.203 4.137 4.340 0.000 0.000 0.205 176 L C 2.659 179.334 176.870 -0.326 0.000 1.079 176 L CA 0.917 55.565 54.840 -0.321 0.000 0.752 176 L CB -0.293 41.450 42.059 -0.528 0.000 0.906 176 L HN 0.234 nan 8.230 nan 0.000 0.436 177 Q N -0.010 119.489 119.800 -0.503 0.000 2.084 177 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 177 Q C 2.218 177.997 176.000 -0.370 0.000 0.978 177 Q CA 1.933 57.439 55.803 -0.495 0.000 0.844 177 Q CB -0.238 28.081 28.738 -0.698 0.000 0.898 177 Q HN 0.453 nan 8.270 nan 0.000 0.426 178 A N -0.465 122.194 122.820 -0.269 0.000 1.865 178 A HA -0.251 4.069 4.320 0.000 0.000 0.217 178 A C 2.278 179.896 177.584 0.057 0.000 1.191 178 A CA 2.122 54.099 52.037 -0.101 0.000 0.623 178 A CB -1.349 17.621 19.000 -0.051 0.000 0.826 178 A HN 0.464 nan 8.150 nan 0.000 0.444 179 S N -0.724 114.990 115.700 0.024 0.000 2.370 179 S HA -0.210 4.260 4.470 0.000 0.000 0.226 179 S C 1.960 176.659 174.600 0.166 0.000 1.033 179 S CA 1.695 59.951 58.200 0.093 0.000 1.011 179 S CB -0.439 62.780 63.200 0.033 0.000 0.852 179 S HN 0.598 nan 8.310 nan 0.000 0.457 180 E N -0.501 119.780 120.200 0.134 0.000 2.110 180 E HA -0.121 4.229 4.350 0.000 0.000 0.193 180 E C 1.899 178.728 176.600 0.382 0.000 0.988 180 E CA 1.068 57.603 56.400 0.225 0.000 0.804 180 E CB -0.314 29.544 29.700 0.263 0.000 0.745 180 E HN 0.616 nan 8.360 nan 0.000 0.458 181 Y N 0.029 120.465 120.300 0.227 0.000 2.128 181 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 181 Y C 2.228 178.223 175.900 0.158 0.000 1.154 181 Y CA 0.834 59.111 58.100 0.294 0.000 1.149 181 Y CB -1.189 37.452 38.460 0.301 0.000 0.976 181 Y HN 0.191 nan 8.280 nan 0.000 0.505 182 Y N 1.122 121.550 120.300 0.214 0.000 2.145 182 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 182 Y C 2.078 178.001 175.900 0.039 0.000 1.145 182 Y CA 1.794 59.947 58.100 0.089 0.000 1.148 182 Y CB 0.063 38.564 38.460 0.068 0.000 0.981 182 Y HN 0.027 nan 8.280 nan 0.000 0.507 183 E N 0.683 120.920 120.200 0.062 0.000 2.427 183 E HA 0.071 4.421 4.350 0.000 0.000 0.196 183 E C 0.641 177.166 176.600 -0.124 0.000 1.028 183 E CA 0.590 56.961 56.400 -0.047 0.000 0.864 183 E CB -0.371 29.368 29.700 0.066 0.000 0.813 183 E HN 0.392 nan 8.360 nan 0.000 0.514 184 A N 3.389 126.115 122.820 -0.157 0.000 2.488 184 A HA 0.147 4.467 4.320 0.000 0.000 0.249 184 A C -1.128 176.211 177.584 -0.409 0.000 1.083 184 A CA -0.905 50.893 52.037 -0.399 0.000 0.768 184 A CB 0.209 18.788 19.000 -0.702 0.000 1.017 184 A HN -0.076 nan 8.150 nan 0.000 0.496 185 P HA 0.017 nan 4.420 nan 0.000 0.233 185 P C -0.078 177.167 177.300 -0.090 0.000 1.167 185 P CA 0.770 63.781 63.100 -0.149 0.000 0.770 185 P CB -0.199 31.505 31.700 0.007 0.000 0.837 186 F N -0.347 119.589 119.950 -0.024 0.000 2.541 186 F HA 0.774 5.301 4.527 0.000 0.000 0.331 186 F C 0.320 176.189 175.800 0.115 0.000 1.057 186 F CA -1.100 56.900 58.000 -0.000 0.000 0.975 186 F CB 0.589 39.563 39.000 -0.044 0.000 1.246 186 F HN -0.272 nan 8.300 nan 0.000 0.484 187 T N -1.589 113.119 114.554 0.256 0.000 2.864 187 T HA 0.398 4.748 4.350 0.000 0.000 0.289 187 T C 0.510 175.302 174.700 0.153 0.000 1.082 187 T CA -0.653 61.437 62.100 -0.015 0.000 1.009 187 T CB 1.511 70.300 68.868 -0.131 0.000 1.234 187 T HN 0.921 nan 8.240 nan 0.000 0.526 188 I N 1.163 121.638 120.570 -0.159 0.000 2.423 188 I HA -0.145 4.025 4.170 0.000 0.000 0.254 188 I C 2.223 178.400 176.117 0.099 0.000 1.151 188 I CA 1.848 63.192 61.300 0.072 0.000 1.421 188 I CB -0.043 37.912 38.000 -0.076 0.000 1.079 188 I HN 0.833 nan 8.210 nan 0.000 0.431 189 S N -1.267 114.452 115.700 0.032 0.000 2.593 189 S HA 0.032 4.502 4.470 0.000 0.000 0.217 189 S C 0.627 175.260 174.600 0.054 0.000 0.966 189 S CA -0.217 57.999 58.200 0.026 0.000 0.914 189 S CB -0.328 62.860 63.200 -0.019 0.000 0.776 189 S HN 0.294 nan 8.310 nan 0.000 0.523 190 D N 3.218 123.682 120.400 0.107 0.000 2.688 190 D HA 0.431 5.071 4.640 0.000 0.000 0.228 190 D C 1.310 177.668 176.300 0.097 0.000 1.116 190 D CA 0.840 54.897 54.000 0.094 0.000 1.023 190 D CB -0.172 40.703 40.800 0.126 0.000 1.100 190 D HN 0.551 nan 8.370 nan 0.000 0.487 191 G N 0.001 108.845 108.800 0.074 0.000 2.633 191 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 191 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 191 G C 1.098 176.081 174.900 0.138 0.000 1.310 191 G CA -0.170 44.979 45.100 0.081 0.000 0.914 191 G HN 0.354 nan 8.290 nan 0.000 0.569 192 V N 0.056 120.071 119.914 0.170 0.000 2.667 192 V HA -0.021 4.099 4.120 0.000 0.000 0.252 192 V C 2.196 178.491 176.094 0.335 0.000 1.065 192 V CA 2.778 65.225 62.300 0.246 0.000 1.083 192 V CB -0.891 31.094 31.823 0.269 0.000 0.692 192 V HN 0.671 nan 8.190 nan 0.000 0.468 193 Y N 1.366 121.728 120.300 0.105 0.000 2.070 193 Y HA -0.194 4.356 4.550 0.000 0.000 0.280 193 Y C 2.308 178.245 175.900 0.061 0.000 1.148 193 Y CA 2.351 60.436 58.100 -0.026 0.000 1.125 193 Y CB -0.792 37.337 38.460 -0.553 0.000 0.975 193 Y HN 0.257 nan 8.280 nan 0.000 0.492 194 G N -1.307 107.652 108.800 0.264 0.000 2.408 194 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 194 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 194 G C 1.763 176.883 174.900 0.368 0.000 1.150 194 G CA 0.951 46.283 45.100 0.386 0.000 0.776 194 G HN 0.454 nan 8.290 nan 0.000 0.542 195 S N 0.710 116.564 115.700 0.257 0.000 2.354 195 S HA -0.201 4.269 4.470 0.000 0.000 0.219 195 S C 2.804 177.526 174.600 0.202 0.000 1.035 195 S CA 2.351 60.685 58.200 0.224 0.000 1.037 195 S CB -0.907 62.404 63.200 0.184 0.000 0.956 195 S HN 0.724 nan 8.310 nan 0.000 0.428 196 T N 0.597 115.261 114.554 0.183 0.000 2.665 196 T HA -0.192 4.158 4.350 0.000 0.000 0.268 196 T C 1.585 176.273 174.700 -0.019 0.000 1.035 196 T CA 1.571 63.753 62.100 0.137 0.000 1.151 196 T CB -0.981 68.054 68.868 0.278 0.000 0.862 196 T HN 0.313 nan 8.240 nan 0.000 0.438 197 F N 1.265 121.063 119.950 -0.254 0.000 2.046 197 F HA 0.007 4.534 4.527 0.000 0.000 0.297 197 F C 1.989 177.591 175.800 -0.330 0.000 1.123 197 F CA 1.546 59.270 58.000 -0.460 0.000 1.199 197 F CB -0.391 38.186 39.000 -0.705 0.000 0.972 197 F HN 0.133 nan 8.300 nan 0.000 0.474 198 F N -0.824 119.281 119.950 0.259 0.000 2.293 198 F HA -0.090 4.437 4.527 0.000 0.000 0.297 198 F C 2.122 177.944 175.800 0.036 0.000 1.089 198 F CA 0.776 58.848 58.000 0.119 0.000 1.377 198 F CB -0.491 38.530 39.000 0.034 0.000 1.051 198 F HN -0.197 nan 8.300 nan 0.000 0.511 199 V N -0.337 119.678 119.914 0.168 0.000 2.323 199 V HA -0.231 3.889 4.120 0.000 0.000 0.244 199 V C 2.478 178.529 176.094 -0.072 0.000 1.041 199 V CA 1.720 64.052 62.300 0.053 0.000 1.025 199 V CB -1.079 30.799 31.823 0.091 0.000 0.656 199 V HN 0.318 nan 8.190 nan 0.000 0.451 200 A N 0.839 123.564 122.820 -0.159 0.000 1.855 200 A HA -0.219 4.101 4.320 0.000 0.000 0.215 200 A C 2.510 180.144 177.584 0.084 0.000 1.191 200 A CA 2.542 54.472 52.037 -0.178 0.000 0.613 200 A CB -1.125 17.698 19.000 -0.295 0.000 0.829 200 A HN 0.602 nan 8.150 nan 0.000 0.442 201 T N -2.712 111.831 114.554 -0.018 0.000 2.915 201 T HA 0.074 4.424 4.350 0.000 0.000 0.269 201 T C 1.807 176.765 174.700 0.430 0.000 1.071 201 T CA 1.616 63.829 62.100 0.188 0.000 1.132 201 T CB -0.636 68.240 68.868 0.014 0.000 0.878 201 T HN 0.394 nan 8.240 nan 0.000 0.479 202 G N 0.314 109.339 108.800 0.375 0.000 2.404 202 G HA2 -0.005 3.955 3.960 0.000 0.000 0.215 202 G HA3 -0.005 3.955 3.960 0.000 0.000 0.215 202 G C 1.193 176.242 174.900 0.249 0.000 1.174 202 G CA 0.357 45.672 45.100 0.358 0.000 0.780 202 G HN 0.474 nan 8.290 nan 0.000 0.537 203 F N 0.521 120.627 119.950 0.260 0.000 2.171 203 F HA -0.033 4.494 4.527 0.000 0.000 0.300 203 F C 2.454 178.676 175.800 0.702 0.000 1.090 203 F CA 1.440 59.661 58.000 0.369 0.000 1.293 203 F CB -0.472 38.553 39.000 0.042 0.000 1.013 203 F HN 0.261 nan 8.300 nan 0.000 0.486 204 H N -0.256 119.266 119.070 0.754 0.000 2.353 204 H HA -0.105 4.451 4.556 0.000 0.000 0.300 204 H C 2.373 177.956 175.328 0.426 0.000 1.090 204 H CA 1.475 57.846 56.048 0.539 0.000 1.327 204 H CB -0.479 29.459 29.762 0.294 0.000 1.383 204 H HN 0.332 nan 8.280 nan 0.000 0.508 205 G N 1.264 110.293 108.800 0.382 0.000 2.422 205 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 205 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 205 G C 1.821 176.839 174.900 0.196 0.000 1.146 205 G CA 0.722 45.973 45.100 0.251 0.000 0.769 205 G HN 0.418 nan 8.290 nan 0.000 0.547 206 L N 0.107 121.494 121.223 0.272 0.000 2.056 206 L HA 0.035 4.375 4.340 0.000 0.000 0.207 206 L C 2.543 179.548 176.870 0.225 0.000 1.078 206 L CA 2.001 56.976 54.840 0.226 0.000 0.749 206 L CB -0.773 41.426 42.059 0.234 0.000 0.901 206 L HN 0.292 nan 8.230 nan 0.000 0.433 207 H N -1.503 117.740 119.070 0.288 0.000 2.421 207 H HA -0.081 4.475 4.556 0.000 0.000 0.298 207 H C 2.210 177.630 175.328 0.153 0.000 1.087 207 H CA 1.600 57.835 56.048 0.311 0.000 1.330 207 H CB -0.381 29.577 29.762 0.326 0.000 1.388 207 H HN 0.212 nan 8.280 nan 0.000 0.526 208 V N 0.469 120.381 119.914 -0.003 0.000 2.287 208 V HA -0.254 3.866 4.120 0.000 0.000 0.248 208 V C 2.305 178.538 176.094 0.232 0.000 1.053 208 V CA 1.931 64.219 62.300 -0.020 0.000 1.027 208 V CB -0.542 31.152 31.823 -0.216 0.000 0.646 208 V HN 0.355 nan 8.190 nan 0.000 0.447 209 I N -0.413 120.268 120.570 0.186 0.000 2.163 209 I HA -0.274 3.896 4.170 0.000 0.000 0.243 209 I C 2.275 178.509 176.117 0.195 0.000 1.085 209 I CA 1.844 63.248 61.300 0.173 0.000 1.347 209 I CB -0.346 37.731 38.000 0.128 0.000 1.044 209 I HN 0.222 nan 8.210 nan 0.000 0.408 210 I N 0.461 121.163 120.570 0.219 0.000 2.127 210 I HA -0.262 3.908 4.170 0.000 0.000 0.241 210 I C 2.628 178.929 176.117 0.307 0.000 1.075 210 I CA 1.868 63.297 61.300 0.215 0.000 1.334 210 I CB -0.978 37.148 38.000 0.209 0.000 1.040 210 I HN 0.296 nan 8.210 nan 0.000 0.405 211 G N -0.509 108.626 108.800 0.557 0.000 2.422 211 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 211 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 211 G C 1.753 176.867 174.900 0.356 0.000 1.140 211 G CA 0.827 46.334 45.100 0.678 0.000 0.775 211 G HN 0.341 nan 8.290 nan 0.000 0.545 212 S N 0.323 116.198 115.700 0.292 0.000 2.368 212 S HA -0.103 4.367 4.470 0.000 0.000 0.224 212 S C 2.586 177.193 174.600 0.013 0.000 1.029 212 S CA 1.640 59.845 58.200 0.008 0.000 0.988 212 S CB -0.372 62.869 63.200 0.070 0.000 0.838 212 S HN 0.446 nan 8.310 nan 0.000 0.462 213 T N 2.231 116.844 114.554 0.098 0.000 2.708 213 T HA -0.070 4.280 4.350 0.000 0.000 0.266 213 T C 1.445 176.224 174.700 0.131 0.000 1.037 213 T CA 1.022 63.179 62.100 0.097 0.000 1.146 213 T CB -0.405 68.516 68.868 0.088 0.000 0.865 213 T HN 0.320 nan 8.240 nan 0.000 0.435 214 F N 1.875 121.772 119.950 -0.089 0.000 2.095 214 F HA -0.006 4.521 4.527 0.000 0.000 0.298 214 F C 2.005 177.714 175.800 -0.150 0.000 1.104 214 F CA 0.767 58.667 58.000 -0.166 0.000 1.232 214 F CB -1.039 37.822 39.000 -0.231 0.000 0.987 214 F HN 0.107 nan 8.300 nan 0.000 0.475 215 L N -0.452 120.720 121.223 -0.084 0.000 2.083 215 L HA -0.254 4.086 4.340 0.000 0.000 0.209 215 L C 2.546 179.375 176.870 -0.067 0.000 1.083 215 L CA 1.160 55.850 54.840 -0.249 0.000 0.752 215 L CB -0.621 41.159 42.059 -0.464 0.000 0.899 215 L HN 0.090 nan 8.230 nan 0.000 0.433 216 I N -0.994 119.569 120.570 -0.010 0.000 2.226 216 I HA -0.278 3.892 4.170 0.000 0.000 0.245 216 I C 2.460 178.738 176.117 0.267 0.000 1.100 216 I CA 1.074 62.425 61.300 0.085 0.000 1.374 216 I CB -0.300 37.772 38.000 0.119 0.000 1.057 216 I HN 0.013 nan 8.210 nan 0.000 0.413 217 V N 0.463 120.533 119.914 0.260 0.000 2.252 217 V HA -0.364 3.756 4.120 0.000 0.000 0.249 217 V C 2.608 178.840 176.094 0.231 0.000 1.056 217 V CA 2.150 64.614 62.300 0.273 0.000 1.022 217 V CB -0.770 31.174 31.823 0.201 0.000 0.641 217 V HN 0.581 nan 8.190 nan 0.000 0.445 218 C N -0.752 118.672 119.300 0.207 0.000 2.425 218 C HA -0.158 4.302 4.460 0.000 0.000 0.277 218 C C 2.515 177.628 174.990 0.205 0.000 1.280 218 C CA 0.883 60.068 59.018 0.278 0.000 1.744 218 C CB -1.352 26.539 27.740 0.251 0.000 1.989 218 C HN 0.636 nan 8.230 nan 0.000 0.491 219 F N 1.123 121.042 119.950 -0.052 0.000 2.063 219 F HA -0.210 4.317 4.527 0.000 0.000 0.298 219 F C 1.994 177.587 175.800 -0.345 0.000 1.109 219 F CA 1.945 59.802 58.000 -0.238 0.000 1.212 219 F CB -0.496 38.274 39.000 -0.382 0.000 0.973 219 F HN 0.165 nan 8.300 nan 0.000 0.480 220 F N 0.360 120.355 119.950 0.075 0.000 2.186 220 F HA -0.070 4.457 4.527 0.000 0.000 0.299 220 F C 2.522 178.146 175.800 -0.294 0.000 1.090 220 F CA 1.338 59.297 58.000 -0.068 0.000 1.307 220 F CB -0.836 38.190 39.000 0.043 0.000 1.019 220 F HN -0.154 nan 8.300 nan 0.000 0.489 221 R N -0.296 120.071 120.500 -0.222 0.000 2.075 221 R HA -0.199 4.141 4.340 0.000 0.000 0.232 221 R C 2.180 178.035 176.300 -0.742 0.000 1.126 221 R CA 1.457 57.135 56.100 -0.703 0.000 0.963 221 R CB -0.525 29.384 30.300 -0.650 0.000 0.858 221 R HN 0.206 nan 8.270 nan 0.000 0.435 222 Q N 1.286 120.806 119.800 -0.466 0.000 2.061 222 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 222 Q C 1.954 177.629 176.000 -0.542 0.000 0.984 222 Q CA 1.556 57.144 55.803 -0.360 0.000 0.846 222 Q CB -0.398 28.207 28.738 -0.222 0.000 0.902 222 Q HN 0.328 nan 8.270 nan 0.000 0.421 223 L N -0.094 120.775 121.223 -0.589 0.000 2.129 223 L HA -0.204 4.136 4.340 0.000 0.000 0.212 223 L C 1.763 178.392 176.870 -0.400 0.000 1.087 223 L CA 1.557 56.071 54.840 -0.542 0.000 0.757 223 L CB -0.192 41.634 42.059 -0.388 0.000 0.896 223 L HN 0.219 nan 8.230 nan 0.000 0.434 224 K N -0.965 119.264 120.400 -0.285 0.000 2.404 224 K HA 0.052 4.372 4.320 0.000 0.000 0.194 224 K C -0.107 176.662 176.600 0.283 0.000 1.023 224 K CA -0.083 56.207 56.287 0.005 0.000 1.094 224 K CB 0.270 32.712 32.500 -0.095 0.000 0.841 224 K HN 0.014 nan 8.250 nan 0.000 0.523 225 F N -0.707 119.177 119.950 -0.110 0.000 2.988 225 F HA -0.321 4.207 4.527 0.000 0.000 0.287 225 F C 0.938 176.762 175.800 0.039 0.000 0.781 225 F CA 0.497 58.480 58.000 -0.028 0.000 1.221 225 F CB -2.554 36.455 39.000 0.015 0.000 1.392 225 F HN 0.409 nan 8.300 nan 0.000 0.425 226 H N -1.859 117.140 119.070 -0.118 0.000 2.389 226 H HA -0.044 4.512 4.556 0.000 0.000 0.299 226 H C 0.890 176.113 175.328 -0.174 0.000 1.081 226 H CA 0.620 56.536 56.048 -0.220 0.000 1.345 226 H CB 0.107 29.570 29.762 -0.498 0.000 1.393 226 H HN 0.071 nan 8.280 nan 0.000 0.520 227 F N 1.382 121.416 119.950 0.139 0.000 2.389 227 F HA 0.133 4.660 4.527 0.000 0.000 0.337 227 F C 1.178 177.040 175.800 0.103 0.000 1.112 227 F CA -0.839 57.222 58.000 0.103 0.000 1.192 227 F CB 0.886 39.903 39.000 0.028 0.000 1.185 227 F HN -0.068 nan 8.300 nan 0.000 0.552 228 T N -2.429 112.346 114.554 0.369 0.000 2.937 228 T HA 0.330 4.680 4.350 0.000 0.000 0.283 228 T C 0.990 175.860 174.700 0.283 0.000 1.012 228 T CA -0.120 62.134 62.100 0.256 0.000 0.997 228 T CB 1.260 70.247 68.868 0.199 0.000 1.136 228 T HN 0.530 nan 8.240 nan 0.000 0.551 229 S N 0.033 115.842 115.700 0.182 0.000 2.515 229 S HA -0.038 4.432 4.470 0.000 0.000 0.231 229 S C 1.399 176.149 174.600 0.250 0.000 0.987 229 S CA 0.453 58.740 58.200 0.145 0.000 0.936 229 S CB -0.492 62.751 63.200 0.072 0.000 0.766 229 S HN 0.721 nan 8.310 nan 0.000 0.528 230 N N 0.510 119.344 118.700 0.224 0.000 2.273 230 N HA 0.103 4.843 4.740 0.000 0.000 0.192 230 N C -0.638 174.849 175.510 -0.038 0.000 1.132 230 N CA 0.162 53.279 53.050 0.112 0.000 0.887 230 N CB 0.444 38.980 38.487 0.082 0.000 1.048 230 N HN 0.671 nan 8.380 nan 0.000 0.490 231 H N 0.290 119.339 119.070 -0.035 0.000 2.800 231 H HA 0.224 4.780 4.556 0.000 0.000 0.322 231 H C -0.630 174.723 175.328 0.040 0.000 0.979 231 H CA -0.421 55.577 56.048 -0.084 0.000 1.277 231 H CB 0.274 30.068 29.762 0.053 0.000 1.484 231 H HN 0.198 nan 8.280 nan 0.000 0.512 232 H N 4.307 123.610 119.070 0.389 0.000 3.681 232 H HA -0.059 4.497 4.556 0.000 0.000 0.204 232 H C -0.435 174.933 175.328 0.067 0.000 1.268 232 H CA -0.402 55.731 56.048 0.142 0.000 1.259 232 H CB -1.231 28.309 29.762 -0.370 0.000 2.725 232 H HN 0.564 nan 8.280 nan 0.000 0.526 233 F N 2.669 122.707 119.950 0.147 0.000 2.161 233 F HA -0.046 4.481 4.527 0.000 0.000 0.300 233 F C 2.299 178.085 175.800 -0.024 0.000 1.089 233 F CA 2.002 60.004 58.000 0.003 0.000 1.282 233 F CB 0.018 39.048 39.000 0.050 0.000 1.010 233 F HN 0.415 nan 8.300 nan 0.000 0.485 234 G N -0.004 108.780 108.800 -0.027 0.000 2.476 234 G HA2 -0.375 3.585 3.960 0.000 0.000 0.218 234 G HA3 -0.375 3.585 3.960 0.000 0.000 0.218 234 G C 1.593 176.267 174.900 -0.377 0.000 1.164 234 G CA 0.993 46.072 45.100 -0.035 0.000 0.768 234 G HN 0.475 nan 8.290 nan 0.000 0.560 235 F N 1.595 121.231 119.950 -0.524 0.000 2.102 235 F HA -0.042 4.485 4.527 0.000 0.000 0.298 235 F C 2.756 178.097 175.800 -0.765 0.000 1.105 235 F CA 2.167 59.739 58.000 -0.713 0.000 1.239 235 F CB -0.141 38.292 39.000 -0.945 0.000 0.991 235 F HN 0.248 nan 8.300 nan 0.000 0.474 236 E N 0.259 120.059 120.200 -0.667 0.000 2.077 236 E HA -0.217 4.133 4.350 0.000 0.000 0.193 236 E C 2.386 178.097 176.600 -1.481 0.000 0.989 236 E CA 1.010 56.798 56.400 -1.020 0.000 0.800 236 E CB -0.507 28.646 29.700 -0.912 0.000 0.746 236 E HN 0.513 nan 8.360 nan 0.000 0.452 237 A N 1.588 123.482 122.820 -1.543 0.000 1.940 237 A HA -0.148 4.172 4.320 0.000 0.000 0.219 237 A C 2.383 179.561 177.584 -0.677 0.000 1.176 237 A CA 1.809 53.207 52.037 -1.065 0.000 0.631 237 A CB -0.535 17.930 19.000 -0.892 0.000 0.814 237 A HN 0.295 nan 8.150 nan 0.000 0.446 238 A N -0.482 121.604 122.820 -1.224 0.000 1.929 238 A HA 0.286 4.606 4.320 0.000 0.000 0.216 238 A C 2.446 179.634 177.584 -0.660 0.000 1.176 238 A CA 1.714 52.927 52.037 -1.373 0.000 0.628 238 A CB -0.807 17.118 19.000 -1.793 0.000 0.816 238 A HN 0.962 nan 8.150 nan 0.000 0.444 239 A N -1.084 121.253 122.820 -0.806 0.000 1.898 239 A HA -0.080 4.240 4.320 0.000 0.000 0.216 239 A C 1.960 179.511 177.584 -0.056 0.000 1.181 239 A CA 1.363 53.071 52.037 -0.547 0.000 0.620 239 A CB -0.733 17.847 19.000 -0.700 0.000 0.819 239 A HN 0.694 nan 8.150 nan 0.000 0.442 240 W N -1.347 119.909 121.300 -0.075 0.000 2.379 240 W HA -0.098 4.562 4.660 0.000 0.000 0.307 240 W C 2.168 178.830 176.519 0.239 0.000 1.200 240 W CA 0.747 58.178 57.345 0.143 0.000 1.297 240 W CB -1.577 27.960 29.460 0.129 0.000 1.140 240 W HN 0.539 nan 8.180 nan 0.000 0.507 241 Y N -0.869 119.645 120.300 0.357 0.000 2.207 241 Y HA -0.270 4.280 4.550 0.000 0.000 0.287 241 Y C 2.574 178.725 175.900 0.419 0.000 1.156 241 Y CA 2.069 60.420 58.100 0.418 0.000 1.182 241 Y CB -0.859 37.848 38.460 0.411 0.000 0.979 241 Y HN -0.004 nan 8.280 nan 0.000 0.521 242 W N -0.138 121.223 121.300 0.101 0.000 2.381 242 W HA -0.236 4.424 4.660 0.000 0.000 0.301 242 W C 2.065 178.548 176.519 -0.059 0.000 1.205 242 W CA 1.830 59.134 57.345 -0.069 0.000 1.285 242 W CB -0.391 28.910 29.460 -0.265 0.000 1.133 242 W HN 0.196 nan 8.180 nan 0.000 0.521 243 H N -0.428 118.753 119.070 0.185 0.000 2.387 243 H HA -0.208 4.348 4.556 0.000 0.000 0.299 243 H C 1.944 177.264 175.328 -0.013 0.000 1.099 243 H CA 1.735 57.818 56.048 0.059 0.000 1.315 243 H CB -1.233 28.623 29.762 0.157 0.000 1.380 243 H HN 0.315 nan 8.280 nan 0.000 0.513 244 F N 1.119 121.079 119.950 0.018 0.000 2.095 244 F HA -0.209 4.318 4.527 0.000 0.000 0.298 244 F C 2.276 177.949 175.800 -0.211 0.000 1.104 244 F CA 1.060 58.998 58.000 -0.103 0.000 1.232 244 F CB -0.505 38.415 39.000 -0.134 0.000 0.987 244 F HN -0.137 nan 8.300 nan 0.000 0.475 245 V N 0.748 120.269 119.914 -0.655 0.000 2.343 245 V HA -0.323 3.797 4.120 0.000 0.000 0.247 245 V C 1.904 177.713 176.094 -0.475 0.000 1.051 245 V CA 2.412 64.249 62.300 -0.772 0.000 1.036 245 V CB -0.794 30.583 31.823 -0.744 0.000 0.654 245 V HN 0.355 nan 8.190 nan 0.000 0.451 246 D N -0.444 119.661 120.400 -0.493 0.000 2.104 246 D HA -0.167 4.473 4.640 0.000 0.000 0.194 246 D C 2.071 178.311 176.300 -0.101 0.000 0.994 246 D CA 1.603 55.433 54.000 -0.283 0.000 0.830 246 D CB -0.079 40.608 40.800 -0.189 0.000 0.959 246 D HN 0.236 nan 8.370 nan 0.000 0.452 247 V N -0.249 119.596 119.914 -0.115 0.000 2.379 247 V HA -0.173 3.947 4.120 0.000 0.000 0.245 247 V C 2.379 178.461 176.094 -0.020 0.000 1.044 247 V CA 0.878 63.171 62.300 -0.012 0.000 1.036 247 V CB -0.232 31.611 31.823 0.033 0.000 0.664 247 V HN 0.133 nan 8.190 nan 0.000 0.453 248 V N -0.286 119.457 119.914 -0.286 0.000 2.332 248 V HA -0.320 3.800 4.120 0.000 0.000 0.248 248 V C 2.126 178.088 176.094 -0.221 0.000 1.055 248 V CA 2.495 64.576 62.300 -0.366 0.000 1.038 248 V CB -0.761 30.559 31.823 -0.838 0.000 0.651 248 V HN 0.813 nan 8.190 nan 0.000 0.450 249 W N 0.471 121.496 121.300 -0.459 0.000 2.338 249 W HA -0.194 4.466 4.660 0.000 0.000 0.304 249 W C 2.098 178.531 176.519 -0.143 0.000 1.212 249 W CA 1.665 58.707 57.345 -0.504 0.000 1.264 249 W CB -0.252 28.937 29.460 -0.453 0.000 1.142 249 W HN 0.246 nan 8.180 nan 0.000 0.512 250 L N -0.293 120.827 121.223 -0.172 0.000 2.042 250 L HA -0.261 4.079 4.340 0.000 0.000 0.210 250 L C 2.546 179.284 176.870 -0.220 0.000 1.076 250 L CA 1.568 56.280 54.840 -0.212 0.000 0.749 250 L CB -1.213 40.790 42.059 -0.095 0.000 0.893 250 L HN -0.134 nan 8.230 nan 0.000 0.432 251 F N -0.038 119.794 119.950 -0.195 0.000 2.134 251 F HA -0.206 4.321 4.527 0.000 0.000 0.299 251 F C 2.303 178.110 175.800 0.012 0.000 1.097 251 F CA 1.297 59.202 58.000 -0.157 0.000 1.264 251 F CB -0.505 38.241 39.000 -0.423 0.000 1.001 251 F HN -0.079 nan 8.300 nan 0.000 0.479 252 L N -1.423 119.862 121.223 0.103 0.000 2.012 252 L HA -0.286 4.054 4.340 0.000 0.000 0.210 252 L C 2.396 179.147 176.870 -0.197 0.000 1.073 252 L CA 1.671 56.449 54.840 -0.103 0.000 0.748 252 L CB -0.992 40.856 42.059 -0.352 0.000 0.891 252 L HN 0.162 nan 8.230 nan 0.000 0.431 253 Y N 0.222 120.150 120.300 -0.619 0.000 2.145 253 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 253 Y C 2.381 178.298 175.900 0.029 0.000 1.145 253 Y CA 1.631 59.449 58.100 -0.470 0.000 1.148 253 Y CB -0.425 37.574 38.460 -0.768 0.000 0.981 253 Y HN -0.163 nan 8.280 nan 0.000 0.507 254 V N -0.686 119.220 119.914 -0.014 0.000 2.295 254 V HA -0.288 3.832 4.120 0.000 0.000 0.246 254 V C 2.452 178.600 176.094 0.090 0.000 1.049 254 V CA 2.139 64.482 62.300 0.072 0.000 1.024 254 V CB -0.918 30.902 31.823 -0.004 0.000 0.648 254 V HN 0.403 nan 8.190 nan 0.000 0.447 255 S N -0.310 115.443 115.700 0.087 0.000 2.335 255 S HA -0.024 4.446 4.470 0.000 0.000 0.216 255 S C 1.840 176.451 174.600 0.018 0.000 1.032 255 S CA 1.730 60.005 58.200 0.126 0.000 1.000 255 S CB -0.200 63.115 63.200 0.192 0.000 0.928 255 S HN 0.455 nan 8.310 nan 0.000 0.434 256 I N -0.799 119.578 120.570 -0.321 0.000 2.429 256 I HA -0.021 4.149 4.170 0.000 0.000 0.247 256 I C 1.833 177.863 176.117 -0.146 0.000 1.099 256 I CA 0.918 61.864 61.300 -0.589 0.000 1.422 256 I CB -0.164 37.269 38.000 -0.944 0.000 1.112 256 I HN 0.252 nan 8.210 nan 0.000 0.430 257 Y N -0.946 119.302 120.300 -0.086 0.000 2.286 257 Y HA -0.191 4.359 4.550 0.000 0.000 0.293 257 Y C 2.160 178.112 175.900 0.085 0.000 1.124 257 Y CA 1.197 59.318 58.100 0.036 0.000 1.178 257 Y CB -0.136 38.299 38.460 -0.041 0.000 1.010 257 Y HN 0.275 nan 8.280 nan 0.000 0.536 258 W N -0.955 120.308 121.300 -0.062 0.000 2.916 258 W HA -0.044 4.616 4.660 0.000 0.000 0.289 258 W C 2.062 178.640 176.519 0.099 0.000 1.036 258 W CA -0.046 57.247 57.345 -0.087 0.000 1.776 258 W CB -1.488 27.791 29.460 -0.301 0.000 1.176 258 W HN 0.189 nan 8.180 nan 0.000 0.534 259 W N 1.802 123.097 121.300 -0.009 0.000 2.342 259 W HA -0.069 4.591 4.660 0.000 0.000 0.297 259 W C 2.177 178.788 176.519 0.153 0.000 1.213 259 W CA 3.101 60.410 57.345 -0.060 0.000 1.251 259 W CB -0.694 28.719 29.460 -0.079 0.000 1.136 259 W HN 0.042 nan 8.180 nan 0.000 0.526 260 G N -0.075 109.010 108.800 0.475 0.000 2.848 260 G HA2 0.024 3.984 3.960 0.000 0.000 0.208 260 G HA3 0.024 3.984 3.960 0.000 0.000 0.208 260 G C 0.539 175.695 174.900 0.427 0.000 1.152 260 G CA 0.476 45.889 45.100 0.521 0.000 0.789 260 G HN 0.263 nan 8.290 nan 0.000 0.531 261 S N 0.000 115.841 115.700 0.236 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.296 58.200 0.159 0.000 1.107 261 S CB 0.000 63.309 63.200 0.182 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517