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 2eil_1_C 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 0.000 175.310 175.328 -0.030 0.000 0.993 3 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 3 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 4 Q N 1.602 121.088 119.800 -0.522 0.000 2.259 4 Q HA 0.349 4.689 4.340 -0.000 0.000 0.246 4 Q C -0.168 175.494 176.000 -0.562 0.000 0.920 4 Q CA -0.197 55.315 55.803 -0.485 0.000 0.895 4 Q CB 1.598 29.981 28.738 -0.591 0.000 1.220 4 Q HN 0.616 nan 8.270 nan 0.000 0.439 5 T N -1.388 112.958 114.554 -0.348 0.000 3.266 5 T HA 0.229 4.579 4.350 -0.000 0.000 0.278 5 T C -0.548 174.061 174.700 -0.151 0.000 1.010 5 T CA -0.323 61.652 62.100 -0.208 0.000 0.909 5 T CB -0.501 68.330 68.868 -0.063 0.000 1.122 5 T HN 0.822 nan 8.240 nan 0.000 0.536 6 H N -1.455 117.586 119.070 -0.049 0.000 2.737 6 H HA 0.838 5.394 4.556 -0.000 0.000 0.358 6 H C 0.706 175.962 175.328 -0.121 0.000 1.187 6 H CA -1.023 55.000 56.048 -0.043 0.000 1.221 6 H CB 1.215 31.025 29.762 0.081 0.000 1.799 6 H HN -0.015 nan 8.280 nan 0.000 0.568 7 A N 0.394 123.168 122.820 -0.077 0.000 2.307 7 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 7 A C -0.589 176.910 177.584 -0.141 0.000 1.228 7 A CA -0.292 51.637 52.037 -0.181 0.000 0.857 7 A CB -0.965 17.868 19.000 -0.277 0.000 0.897 7 A HN 0.502 nan 8.150 nan 0.000 0.495 8 Y N -0.759 119.836 120.300 0.491 0.000 2.326 8 Y HA 0.324 4.874 4.550 -0.000 0.000 0.324 8 Y C 0.812 176.924 175.900 0.355 0.000 1.291 8 Y CA -0.677 57.591 58.100 0.280 0.000 1.348 8 Y CB 0.335 38.808 38.460 0.022 0.000 1.294 8 Y HN 0.331 nan 8.280 nan 0.000 0.525 9 H N 3.312 122.569 119.070 0.311 0.000 2.594 9 H HA 0.299 4.855 4.556 -0.000 0.000 0.304 9 H C -0.970 174.417 175.328 0.098 0.000 1.068 9 H CA -0.910 55.244 56.048 0.177 0.000 1.308 9 H CB 0.519 30.369 29.762 0.146 0.000 1.409 9 H HN 0.422 nan 8.280 nan 0.000 0.460 10 M N 6.587 126.286 119.600 0.166 0.000 2.055 10 M HA 0.135 4.615 4.480 -0.000 0.000 0.347 10 M C -0.471 175.706 176.300 -0.205 0.000 1.123 10 M CA -0.720 54.566 55.300 -0.024 0.000 1.035 10 M CB 0.944 33.587 32.600 0.073 0.000 1.484 10 M HN 0.277 nan 8.290 nan 0.000 0.428 11 V N 4.199 123.865 119.914 -0.413 0.000 2.715 11 V HA 0.105 4.225 4.120 -0.000 0.000 0.299 11 V C 0.841 176.817 176.094 -0.197 0.000 1.054 11 V CA -0.609 61.444 62.300 -0.411 0.000 1.077 11 V CB 0.225 31.801 31.823 -0.411 0.000 0.972 11 V HN 0.760 nan 8.190 nan 0.000 0.484 12 N N 4.175 122.794 118.700 -0.136 0.000 2.492 12 N HA 0.196 4.936 4.740 -0.000 0.000 0.260 12 N C -2.505 172.910 175.510 -0.159 0.000 1.215 12 N CA -1.048 51.938 53.050 -0.107 0.000 0.923 12 N CB 0.249 38.694 38.487 -0.069 0.000 1.092 12 N HN 0.522 nan 8.380 nan 0.000 0.448 13 P HA -0.050 nan 4.420 nan 0.000 0.261 13 P C -0.898 176.242 177.300 -0.267 0.000 1.173 13 P CA 0.516 63.505 63.100 -0.186 0.000 0.760 13 P CB 0.607 32.219 31.700 -0.147 0.000 0.783 14 S N 3.243 118.734 115.700 -0.348 0.000 2.526 14 S HA 0.566 5.036 4.470 -0.000 0.000 0.293 14 S C -1.761 172.481 174.600 -0.595 0.000 1.092 14 S CA -1.548 56.326 58.200 -0.544 0.000 0.980 14 S CB 1.084 63.929 63.200 -0.591 0.000 1.048 14 S HN 0.288 nan 8.310 nan 0.000 0.483 15 P HA 0.152 nan 4.420 nan 0.000 0.245 15 P C 0.784 177.834 177.300 -0.416 0.000 1.203 15 P CA 0.188 62.895 63.100 -0.654 0.000 0.792 15 P CB 0.001 31.230 31.700 -0.784 0.000 0.997 16 W N 1.169 122.333 121.300 -0.227 0.000 2.338 16 W HA -0.064 4.596 4.660 -0.000 0.000 0.304 16 W C -0.581 175.882 176.519 -0.093 0.000 1.212 16 W CA 0.127 57.363 57.345 -0.182 0.000 1.264 16 W CB -2.298 26.973 29.460 -0.314 0.000 1.142 16 W HN 0.129 nan 8.180 nan 0.000 0.512 17 P HA -0.214 nan 4.420 nan 0.000 0.215 17 P C 1.769 179.140 177.300 0.118 0.000 1.153 17 P CA 1.365 64.520 63.100 0.092 0.000 0.853 17 P CB -0.217 31.439 31.700 -0.072 0.000 0.788 18 L N -0.328 120.917 121.223 0.038 0.000 2.027 18 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 18 L C 2.179 179.103 176.870 0.090 0.000 1.074 18 L CA 2.542 57.406 54.840 0.041 0.000 0.745 18 L CB -1.845 40.206 42.059 -0.013 0.000 0.898 18 L HN 0.050 nan 8.230 nan 0.000 0.433 19 T N -3.764 110.878 114.554 0.146 0.000 2.867 19 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 19 T C 1.931 176.723 174.700 0.153 0.000 1.057 19 T CA 0.852 63.056 62.100 0.173 0.000 1.136 19 T CB -1.281 67.760 68.868 0.288 0.000 0.874 19 T HN 0.388 nan 8.240 nan 0.000 0.466 20 G N 1.177 110.094 108.800 0.194 0.000 2.402 20 G HA2 0.139 4.099 3.960 -0.000 0.000 0.216 20 G HA3 0.139 4.099 3.960 -0.000 0.000 0.216 20 G C 1.903 176.862 174.900 0.098 0.000 1.162 20 G CA 0.675 45.864 45.100 0.148 0.000 0.777 20 G HN 0.710 nan 8.290 nan 0.000 0.539 21 A N 0.684 123.567 122.820 0.106 0.000 1.877 21 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 21 A C 2.424 180.044 177.584 0.060 0.000 1.186 21 A CA 1.230 53.312 52.037 0.075 0.000 0.620 21 A CB -0.429 18.612 19.000 0.069 0.000 0.822 21 A HN 0.340 nan 8.150 nan 0.000 0.443 22 L N 0.451 121.711 121.223 0.060 0.000 2.093 22 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 22 L C 2.988 179.885 176.870 0.046 0.000 1.085 22 L CA 1.525 56.395 54.840 0.049 0.000 0.755 22 L CB -0.532 41.556 42.059 0.048 0.000 0.904 22 L HN 0.624 nan 8.230 nan 0.000 0.435 23 S N 0.153 115.883 115.700 0.050 0.000 2.402 23 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 23 S C 2.143 176.763 174.600 0.033 0.000 1.021 23 S CA 0.776 58.998 58.200 0.037 0.000 0.974 23 S CB -0.276 62.943 63.200 0.031 0.000 0.800 23 S HN 0.339 nan 8.310 nan 0.000 0.484 24 A N 1.869 124.712 122.820 0.039 0.000 1.898 24 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 24 A C 2.227 179.839 177.584 0.046 0.000 1.181 24 A CA 1.488 53.550 52.037 0.042 0.000 0.620 24 A CB -0.885 18.142 19.000 0.045 0.000 0.819 24 A HN 0.573 nan 8.150 nan 0.000 0.442 25 L N -0.128 121.122 121.223 0.045 0.000 2.046 25 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 25 L C 2.196 179.092 176.870 0.043 0.000 1.077 25 L CA 1.642 56.510 54.840 0.046 0.000 0.747 25 L CB -0.420 41.664 42.059 0.041 0.000 0.896 25 L HN 0.393 nan 8.230 nan 0.000 0.432 26 L N -1.456 119.789 121.223 0.036 0.000 2.093 26 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 26 L C 2.550 179.437 176.870 0.028 0.000 1.085 26 L CA 1.488 56.346 54.840 0.030 0.000 0.755 26 L CB -0.521 41.552 42.059 0.022 0.000 0.904 26 L HN 0.340 nan 8.230 nan 0.000 0.435 27 M N -0.469 119.147 119.600 0.028 0.000 2.132 27 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 27 M C 2.487 178.811 176.300 0.039 0.000 1.065 27 M CA 2.219 57.533 55.300 0.022 0.000 1.122 27 M CB -0.607 32.008 32.600 0.025 0.000 1.365 27 M HN 0.416 nan 8.290 nan 0.000 0.411 28 T N -2.069 112.521 114.554 0.059 0.000 2.777 28 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 28 T C 1.908 176.663 174.700 0.092 0.000 1.040 28 T CA 1.642 63.791 62.100 0.082 0.000 1.141 28 T CB -0.574 68.349 68.868 0.091 0.000 0.868 28 T HN 0.218 nan 8.240 nan 0.000 0.444 29 S N 1.651 117.400 115.700 0.083 0.000 2.359 29 S HA 0.032 4.502 4.470 -0.000 0.000 0.224 29 S C 2.473 177.135 174.600 0.104 0.000 1.035 29 S CA 1.162 59.418 58.200 0.094 0.000 1.018 29 S CB -1.205 62.035 63.200 0.066 0.000 0.876 29 S HN 0.767 nan 8.310 nan 0.000 0.448 30 G N 1.619 110.461 108.800 0.069 0.000 2.440 30 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 30 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 30 G C 1.358 176.304 174.900 0.075 0.000 1.154 30 G CA 0.669 45.804 45.100 0.059 0.000 0.767 30 G HN 0.420 nan 8.290 nan 0.000 0.552 31 L N 0.354 121.589 121.223 0.020 0.000 2.046 31 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 31 L C 3.237 180.031 176.870 -0.128 0.000 1.077 31 L CA 1.629 56.390 54.840 -0.131 0.000 0.747 31 L CB -0.673 41.284 42.059 -0.171 0.000 0.896 31 L HN 0.204 nan 8.230 nan 0.000 0.432 32 T N -0.741 113.890 114.554 0.128 0.000 2.746 32 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 32 T C 1.812 176.774 174.700 0.436 0.000 1.039 32 T CA 1.403 63.711 62.100 0.345 0.000 1.142 32 T CB -0.173 68.900 68.868 0.341 0.000 0.866 32 T HN 0.097 nan 8.240 nan 0.000 0.444 33 M N -0.172 119.660 119.600 0.387 0.000 2.159 33 M HA 0.048 4.528 4.480 -0.000 0.000 0.263 33 M C 1.738 178.287 176.300 0.415 0.000 1.063 33 M CA 1.074 56.664 55.300 0.483 0.000 1.110 33 M CB -0.538 32.235 32.600 0.288 0.000 1.374 33 M HN 0.454 nan 8.290 nan 0.000 0.411 34 W N -0.246 121.095 121.300 0.069 0.000 2.378 34 W HA -0.169 4.491 4.660 -0.000 0.000 0.313 34 W C 1.727 178.291 176.519 0.076 0.000 1.197 34 W CA 1.381 58.730 57.345 0.007 0.000 1.304 34 W CB -0.886 28.486 29.460 -0.147 0.000 1.148 34 W HN 0.182 nan 8.180 nan 0.000 0.494 35 F N -0.460 119.364 119.950 -0.211 0.000 2.216 35 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 35 F C 2.538 177.945 175.800 -0.655 0.000 1.085 35 F CA 1.882 59.548 58.000 -0.555 0.000 1.326 35 F CB -1.209 37.495 39.000 -0.495 0.000 1.027 35 F HN 0.096 nan 8.300 nan 0.000 0.497 36 H N -3.778 115.250 119.070 -0.069 0.000 2.800 36 H HA 0.183 4.739 4.556 -0.000 0.000 0.257 36 H C 0.778 175.728 175.328 -0.631 0.000 0.967 36 H CA 0.480 56.250 56.048 -0.463 0.000 1.192 36 H CB 0.072 29.325 29.762 -0.848 0.000 1.441 36 H HN 0.146 nan 8.280 nan 0.000 0.461 37 F N 0.818 120.885 119.950 0.195 0.000 2.791 37 F HA 0.214 4.741 4.527 -0.000 0.000 0.308 37 F C 0.520 176.393 175.800 0.122 0.000 1.138 37 F CA -0.777 57.306 58.000 0.138 0.000 1.294 37 F CB -0.170 38.907 39.000 0.128 0.000 0.975 37 F HN -0.149 nan 8.300 nan 0.000 0.512 38 N N 1.890 120.705 118.700 0.190 0.000 2.691 38 N HA -0.265 4.475 4.740 -0.000 0.000 0.277 38 N C -0.593 175.068 175.510 0.251 0.000 1.029 38 N CA 0.738 53.902 53.050 0.190 0.000 0.798 38 N CB -0.616 37.942 38.487 0.119 0.000 0.922 38 N HN 0.261 nan 8.380 nan 0.000 0.562 39 S N 1.042 116.933 115.700 0.318 0.000 2.592 39 S HA 0.462 4.932 4.470 -0.000 0.000 0.275 39 S C 0.475 175.206 174.600 0.218 0.000 1.169 39 S CA -0.718 57.625 58.200 0.237 0.000 0.958 39 S CB 0.778 64.090 63.200 0.187 0.000 1.095 39 S HN 0.302 nan 8.310 nan 0.000 0.471 40 M N 2.852 122.510 119.600 0.096 0.000 2.371 40 M HA 0.084 4.564 4.480 -0.000 0.000 0.246 40 M C 1.514 177.786 176.300 -0.046 0.000 1.103 40 M CA 0.073 55.340 55.300 -0.055 0.000 1.010 40 M CB -0.213 32.264 32.600 -0.204 0.000 1.457 40 M HN 0.661 nan 8.290 nan 0.000 0.486 41 T N 1.736 116.294 114.554 0.007 0.000 2.607 41 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 41 T C 1.799 176.495 174.700 -0.006 0.000 1.049 41 T CA 1.372 63.472 62.100 0.000 0.000 1.162 41 T CB -0.248 68.631 68.868 0.019 0.000 0.863 41 T HN 0.363 nan 8.240 nan 0.000 0.424 42 L N 0.147 121.378 121.223 0.013 0.000 2.012 42 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 42 L C 2.519 179.384 176.870 -0.009 0.000 1.073 42 L CA 1.007 55.854 54.840 0.012 0.000 0.748 42 L CB -0.475 41.605 42.059 0.034 0.000 0.891 42 L HN 0.233 nan 8.230 nan 0.000 0.431 43 L N -0.649 120.556 121.223 -0.029 0.000 2.042 43 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 43 L C 2.521 179.340 176.870 -0.085 0.000 1.076 43 L CA 1.864 56.660 54.840 -0.073 0.000 0.749 43 L CB -0.447 41.516 42.059 -0.159 0.000 0.893 43 L HN 0.190 nan 8.230 nan 0.000 0.432 44 M N -0.917 118.630 119.600 -0.089 0.000 2.080 44 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 44 M C 2.420 178.692 176.300 -0.047 0.000 1.068 44 M CA 1.892 57.145 55.300 -0.077 0.000 1.109 44 M CB -1.065 31.494 32.600 -0.069 0.000 1.342 44 M HN 0.289 nan 8.290 nan 0.000 0.405 45 I N -0.331 120.221 120.570 -0.030 0.000 2.226 45 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 45 I C 2.630 178.740 176.117 -0.011 0.000 1.100 45 I CA 1.362 62.653 61.300 -0.015 0.000 1.374 45 I CB -1.043 36.954 38.000 -0.005 0.000 1.057 45 I HN 0.333 nan 8.210 nan 0.000 0.413 46 G N 1.195 109.988 108.800 -0.011 0.000 2.446 46 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 46 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 46 G C 1.715 176.609 174.900 -0.011 0.000 1.168 46 G CA 0.638 45.736 45.100 -0.004 0.000 0.771 46 G HN 0.274 nan 8.290 nan 0.000 0.551 47 L N 0.427 121.634 121.223 -0.026 0.000 2.131 47 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 47 L C 3.180 180.035 176.870 -0.025 0.000 1.092 47 L CA 1.461 56.284 54.840 -0.028 0.000 0.759 47 L CB -0.607 41.424 42.059 -0.047 0.000 0.903 47 L HN 0.194 nan 8.230 nan 0.000 0.435 48 T N -1.267 113.272 114.554 -0.026 0.000 2.701 48 T HA -0.164 4.186 4.350 -0.000 0.000 0.263 48 T C 1.953 176.643 174.700 -0.017 0.000 1.040 48 T CA 1.938 64.023 62.100 -0.024 0.000 1.147 48 T CB -0.396 68.458 68.868 -0.024 0.000 0.865 48 T HN 0.543 nan 8.240 nan 0.000 0.426 49 T N 0.777 115.327 114.554 -0.005 0.000 2.867 49 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 49 T C 1.843 176.541 174.700 -0.003 0.000 1.057 49 T CA 1.492 63.597 62.100 0.007 0.000 1.136 49 T CB -0.561 68.323 68.868 0.027 0.000 0.874 49 T HN 0.343 nan 8.240 nan 0.000 0.466 50 N N 0.866 119.560 118.700 -0.010 0.000 2.084 50 N HA -0.077 4.663 4.740 -0.000 0.000 0.190 50 N C 1.999 177.480 175.510 -0.048 0.000 1.030 50 N CA 1.412 54.447 53.050 -0.025 0.000 0.849 50 N CB -0.328 38.148 38.487 -0.018 0.000 1.012 50 N HN 0.181 nan 8.380 nan 0.000 0.423 51 M N 0.201 119.783 119.600 -0.031 0.000 2.117 51 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 51 M C 2.069 178.355 176.300 -0.023 0.000 1.065 51 M CA 1.079 56.367 55.300 -0.020 0.000 1.114 51 M CB -1.218 31.372 32.600 -0.017 0.000 1.361 51 M HN 0.268 nan 8.290 nan 0.000 0.408 52 L N -0.641 120.558 121.223 -0.040 0.000 2.046 52 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 52 L C 2.478 179.255 176.870 -0.155 0.000 1.077 52 L CA 1.347 56.155 54.840 -0.054 0.000 0.747 52 L CB -1.015 41.018 42.059 -0.043 0.000 0.896 52 L HN 0.312 nan 8.230 nan 0.000 0.432 53 T N -0.330 114.133 114.554 -0.152 0.000 2.674 53 T HA -0.209 4.141 4.350 -0.000 0.000 0.265 53 T C 1.952 176.462 174.700 -0.317 0.000 1.039 53 T CA 1.467 63.438 62.100 -0.215 0.000 1.150 53 T CB -0.177 68.680 68.868 -0.018 0.000 0.864 53 T HN 0.213 nan 8.240 nan 0.000 0.427 54 M N -0.170 119.243 119.600 -0.311 0.000 2.080 54 M HA -0.115 4.365 4.480 -0.000 0.000 0.260 54 M C 2.251 178.376 176.300 -0.292 0.000 1.068 54 M CA 1.811 56.779 55.300 -0.553 0.000 1.109 54 M CB -0.575 31.793 32.600 -0.387 0.000 1.342 54 M HN 0.286 nan 8.290 nan 0.000 0.405 55 Y N 1.487 121.676 120.300 -0.185 0.000 2.097 55 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 55 Y C 2.320 178.129 175.900 -0.151 0.000 1.152 55 Y CA 2.057 60.107 58.100 -0.083 0.000 1.136 55 Y CB -0.574 37.829 38.460 -0.094 0.000 0.975 55 Y HN 0.258 nan 8.280 nan 0.000 0.498 56 Q N -1.228 118.248 119.800 -0.539 0.000 2.119 56 Q HA -0.219 4.121 4.340 -0.000 0.000 0.201 56 Q C 2.108 177.724 176.000 -0.640 0.000 0.972 56 Q CA 1.394 56.725 55.803 -0.786 0.000 0.847 56 Q CB -0.591 27.396 28.738 -1.252 0.000 0.903 56 Q HN 0.666 nan 8.270 nan 0.000 0.433 57 W N 0.247 121.037 121.300 -0.851 0.000 2.378 57 W HA -0.183 4.477 4.660 -0.000 0.000 0.313 57 W C 1.206 177.593 176.519 -0.219 0.000 1.197 57 W CA 1.015 58.081 57.345 -0.464 0.000 1.304 57 W CB -0.483 28.644 29.460 -0.554 0.000 1.148 57 W HN 0.288 nan 8.180 nan 0.000 0.494 58 W N 0.906 122.258 121.300 0.088 0.000 2.519 58 W HA -0.051 4.609 4.660 -0.000 0.000 0.266 58 W C 2.468 178.952 176.519 -0.057 0.000 1.253 58 W CA 1.102 58.453 57.345 0.010 0.000 1.274 58 W CB -1.224 28.170 29.460 -0.110 0.000 1.114 58 W HN 0.045 nan 8.180 nan 0.000 0.596 59 R N 0.962 121.449 120.500 -0.021 0.000 2.066 59 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 59 R C 1.513 177.819 176.300 0.010 0.000 1.131 59 R CA 2.052 58.072 56.100 -0.133 0.000 0.955 59 R CB -0.433 29.609 30.300 -0.430 0.000 0.851 59 R HN -0.080 nan 8.270 nan 0.000 0.432 60 D N 0.145 120.588 120.400 0.072 0.000 2.144 60 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 60 D C 1.944 178.340 176.300 0.161 0.000 0.984 60 D CA 1.009 55.094 54.000 0.142 0.000 0.834 60 D CB -0.115 40.806 40.800 0.202 0.000 0.955 60 D HN 0.095 nan 8.370 nan 0.000 0.465 61 V N 0.951 121.009 119.914 0.240 0.000 2.407 61 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 61 V C 2.405 178.547 176.094 0.080 0.000 1.055 61 V CA 1.034 63.499 62.300 0.275 0.000 1.049 61 V CB -0.301 31.788 31.823 0.442 0.000 0.662 61 V HN 0.202 nan 8.190 nan 0.000 0.455 62 I N -0.546 120.026 120.570 0.003 0.000 2.315 62 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 62 I C 2.707 178.545 176.117 -0.466 0.000 1.117 62 I CA 1.389 62.559 61.300 -0.218 0.000 1.404 62 I CB -0.371 37.529 38.000 -0.166 0.000 1.071 62 I HN 0.193 nan 8.210 nan 0.000 0.419 63 R N 0.762 121.121 120.500 -0.236 0.000 2.081 63 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 63 R C 2.128 178.408 176.300 -0.033 0.000 1.131 63 R CA 1.470 57.517 56.100 -0.088 0.000 0.960 63 R CB -0.279 30.114 30.300 0.155 0.000 0.856 63 R HN 0.424 nan 8.270 nan 0.000 0.436 64 E N -0.026 120.183 120.200 0.016 0.000 2.204 64 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 64 E C 1.971 178.515 176.600 -0.093 0.000 0.989 64 E CA 1.535 57.997 56.400 0.104 0.000 0.824 64 E CB 0.143 29.981 29.700 0.230 0.000 0.756 64 E HN 0.369 nan 8.360 nan 0.000 0.477 65 S N -0.298 115.179 115.700 -0.371 0.000 2.431 65 S HA -0.010 4.460 4.470 -0.000 0.000 0.210 65 S C 2.188 176.536 174.600 -0.420 0.000 1.013 65 S CA 0.719 58.553 58.200 -0.610 0.000 0.920 65 S CB -0.442 62.112 63.200 -1.076 0.000 0.882 65 S HN 0.012 nan 8.310 nan 0.000 0.567 66 T N 1.877 116.125 114.554 -0.510 0.000 2.746 66 T HA 0.124 4.474 4.350 -0.000 0.000 0.267 66 T C 1.399 175.957 174.700 -0.238 0.000 1.039 66 T CA 1.511 63.307 62.100 -0.506 0.000 1.142 66 T CB -0.561 67.784 68.868 -0.872 0.000 0.866 66 T HN 0.466 nan 8.240 nan 0.000 0.444 67 F N 0.891 120.722 119.950 -0.199 0.000 2.317 67 F HA 0.116 4.643 4.527 -0.000 0.000 0.293 67 F C 2.651 178.380 175.800 -0.118 0.000 1.085 67 F CA 0.138 58.052 58.000 -0.143 0.000 1.390 67 F CB -0.035 38.901 39.000 -0.107 0.000 1.077 67 F HN 0.085 nan 8.300 nan 0.000 0.517 68 Q N -0.067 119.759 119.800 0.042 0.000 2.352 68 Q HA 0.214 4.554 4.340 -0.000 0.000 0.212 68 Q C 1.331 177.163 176.000 -0.281 0.000 0.888 68 Q CA 0.474 56.230 55.803 -0.079 0.000 0.934 68 Q CB 1.076 29.818 28.738 0.006 0.000 1.093 68 Q HN 0.454 nan 8.270 nan 0.000 0.523 69 G N 1.290 109.961 108.800 -0.215 0.000 2.160 69 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.251 69 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.251 69 G C 0.359 175.132 174.900 -0.212 0.000 1.008 69 G CA 0.395 45.379 45.100 -0.194 0.000 0.724 69 G HN 0.454 nan 8.290 nan 0.000 0.514 70 H N -0.322 118.689 119.070 -0.098 0.000 2.547 70 H HA 0.028 4.584 4.556 -0.000 0.000 0.272 70 H C 0.854 176.249 175.328 0.110 0.000 0.989 70 H CA 0.799 56.773 56.048 -0.123 0.000 1.214 70 H CB 0.240 29.655 29.762 -0.578 0.000 1.389 70 H HN 0.714 nan 8.280 nan 0.000 0.577 71 H N 2.099 121.217 119.070 0.080 0.000 2.923 71 H HA 0.081 4.637 4.556 -0.000 0.000 0.251 71 H C 0.597 176.021 175.328 0.160 0.000 1.741 71 H CA -0.471 55.673 56.048 0.161 0.000 1.387 71 H CB 0.237 30.156 29.762 0.262 0.000 1.740 71 H HN 0.224 nan 8.280 nan 0.000 0.544 72 T N -0.418 114.237 114.554 0.168 0.000 2.726 72 T HA 0.032 4.382 4.350 -0.000 0.000 0.294 72 T C -1.502 173.203 174.700 0.009 0.000 1.013 72 T CA -1.788 60.352 62.100 0.068 0.000 0.996 72 T CB 1.084 69.956 68.868 0.007 0.000 1.016 72 T HN 0.142 nan 8.240 nan 0.000 0.529 73 P HA -0.019 nan 4.420 nan 0.000 0.219 73 P C 1.497 178.766 177.300 -0.052 0.000 1.146 73 P CA 1.313 64.373 63.100 -0.068 0.000 0.808 73 P CB -0.280 31.389 31.700 -0.052 0.000 0.779 74 A N -0.905 121.886 122.820 -0.048 0.000 1.929 74 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 74 A C 2.262 179.899 177.584 0.088 0.000 1.176 74 A CA 1.357 53.396 52.037 0.003 0.000 0.628 74 A CB -1.483 17.413 19.000 -0.174 0.000 0.816 74 A HN 0.018 nan 8.150 nan 0.000 0.444 75 V N -0.105 119.834 119.914 0.043 0.000 2.427 75 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 75 V C 2.644 178.667 176.094 -0.118 0.000 1.051 75 V CA 2.180 64.503 62.300 0.038 0.000 1.048 75 V CB -0.679 31.155 31.823 0.017 0.000 0.666 75 V HN 0.721 nan 8.190 nan 0.000 0.456 76 Q N -0.393 119.318 119.800 -0.148 0.000 2.119 76 Q HA -0.196 4.144 4.340 -0.000 0.000 0.201 76 Q C 2.438 178.245 176.000 -0.321 0.000 0.972 76 Q CA 1.225 56.863 55.803 -0.275 0.000 0.847 76 Q CB -0.020 28.575 28.738 -0.239 0.000 0.903 76 Q HN 0.408 nan 8.270 nan 0.000 0.433 77 K N -0.371 119.932 120.400 -0.161 0.000 2.057 77 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 77 K C 1.907 178.452 176.600 -0.092 0.000 1.049 77 K CA 1.355 57.559 56.287 -0.139 0.000 0.931 77 K CB -0.428 32.071 32.500 -0.003 0.000 0.714 77 K HN 0.360 nan 8.250 nan 0.000 0.440 78 G N 1.184 110.012 108.800 0.047 0.000 2.402 78 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 78 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 78 G C 1.672 176.601 174.900 0.049 0.000 1.162 78 G CA 0.400 45.594 45.100 0.157 0.000 0.777 78 G HN 0.205 nan 8.290 nan 0.000 0.539 79 L N -0.181 120.948 121.223 -0.157 0.000 2.131 79 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 79 L C 3.178 179.893 176.870 -0.258 0.000 1.092 79 L CA 0.925 55.612 54.840 -0.256 0.000 0.759 79 L CB -0.279 41.467 42.059 -0.523 0.000 0.903 79 L HN 0.169 nan 8.230 nan 0.000 0.435 80 R N -1.153 119.117 120.500 -0.383 0.000 2.073 80 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 80 R C 2.308 178.733 176.300 0.209 0.000 1.134 80 R CA 1.610 57.742 56.100 0.052 0.000 0.952 80 R CB -0.521 29.762 30.300 -0.028 0.000 0.850 80 R HN 0.230 nan 8.270 nan 0.000 0.433 81 Y N 0.268 120.656 120.300 0.145 0.000 2.224 81 Y HA -0.105 4.445 4.550 -0.000 0.000 0.289 81 Y C 2.601 178.600 175.900 0.165 0.000 1.146 81 Y CA 1.365 59.542 58.100 0.130 0.000 1.182 81 Y CB -0.989 37.514 38.460 0.072 0.000 0.983 81 Y HN 0.182 nan 8.280 nan 0.000 0.524 82 G N -0.620 108.371 108.800 0.319 0.000 2.446 82 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 82 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 82 G C 1.699 176.804 174.900 0.342 0.000 1.168 82 G CA 1.263 46.528 45.100 0.274 0.000 0.771 82 G HN 0.305 nan 8.290 nan 0.000 0.551 83 M N 0.369 120.231 119.600 0.438 0.000 2.132 83 M HA 0.197 4.677 4.480 -0.000 0.000 0.263 83 M C 2.347 178.949 176.300 0.503 0.000 1.065 83 M CA 1.057 56.681 55.300 0.541 0.000 1.122 83 M CB -0.359 32.681 32.600 0.735 0.000 1.365 83 M HN 0.237 nan 8.290 nan 0.000 0.411 84 I N -0.600 120.216 120.570 0.411 0.000 2.179 84 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 84 I C 2.053 178.277 176.117 0.178 0.000 1.088 84 I CA 1.247 62.670 61.300 0.206 0.000 1.357 84 I CB -0.478 37.579 38.000 0.095 0.000 1.051 84 I HN 0.287 nan 8.210 nan 0.000 0.409 85 L N -0.546 120.809 121.223 0.221 0.000 2.083 85 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 85 L C 2.544 179.524 176.870 0.184 0.000 1.083 85 L CA 1.261 56.204 54.840 0.172 0.000 0.752 85 L CB -0.677 41.486 42.059 0.174 0.000 0.899 85 L HN 0.198 nan 8.230 nan 0.000 0.433 86 F N 0.969 120.986 119.950 0.112 0.000 2.102 86 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 86 F C 2.310 178.136 175.800 0.043 0.000 1.105 86 F CA 1.451 59.508 58.000 0.095 0.000 1.239 86 F CB -0.238 38.841 39.000 0.131 0.000 0.991 86 F HN -0.124 nan 8.300 nan 0.000 0.474 87 I N 0.133 120.686 120.570 -0.029 0.000 2.208 87 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 87 I C 2.447 178.358 176.117 -0.343 0.000 1.097 87 I CA 1.594 62.690 61.300 -0.340 0.000 1.363 87 I CB -0.538 37.377 38.000 -0.143 0.000 1.051 87 I HN 0.186 nan 8.210 nan 0.000 0.413 88 I N 0.620 121.109 120.570 -0.135 0.000 2.163 88 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 88 I C 2.797 178.871 176.117 -0.070 0.000 1.085 88 I CA 1.920 63.175 61.300 -0.075 0.000 1.347 88 I CB -0.409 37.582 38.000 -0.016 0.000 1.044 88 I HN 0.351 nan 8.210 nan 0.000 0.408 89 S N 0.246 115.888 115.700 -0.096 0.000 2.399 89 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 89 S C 1.799 176.365 174.600 -0.058 0.000 1.022 89 S CA 0.946 59.106 58.200 -0.067 0.000 0.983 89 S CB -0.362 62.795 63.200 -0.071 0.000 0.803 89 S HN 0.427 nan 8.310 nan 0.000 0.480 90 E N 0.955 121.040 120.200 -0.192 0.000 2.106 90 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 90 E C 2.288 179.103 176.600 0.358 0.000 0.984 90 E CA 0.994 57.404 56.400 0.016 0.000 0.806 90 E CB -0.428 29.119 29.700 -0.255 0.000 0.750 90 E HN 0.475 nan 8.360 nan 0.000 0.458 91 V N 1.782 121.807 119.914 0.185 0.000 2.358 91 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 91 V C 2.389 178.623 176.094 0.233 0.000 1.047 91 V CA 1.093 63.563 62.300 0.284 0.000 1.035 91 V CB -0.333 31.554 31.823 0.106 0.000 0.658 91 V HN 0.256 nan 8.190 nan 0.000 0.452 92 L N -1.185 120.129 121.223 0.153 0.000 2.141 92 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 92 L C 2.284 179.258 176.870 0.174 0.000 1.094 92 L CA 2.005 56.923 54.840 0.130 0.000 0.763 92 L CB -1.199 40.912 42.059 0.086 0.000 0.908 92 L HN 0.400 nan 8.230 nan 0.000 0.437 93 F N 0.279 120.252 119.950 0.037 0.000 2.113 93 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 93 F C 2.371 178.157 175.800 -0.024 0.000 1.103 93 F CA 1.364 59.327 58.000 -0.062 0.000 1.248 93 F CB -0.589 38.348 39.000 -0.105 0.000 0.999 93 F HN -0.073 nan 8.300 nan 0.000 0.475 94 F N 0.253 120.325 119.950 0.202 0.000 2.171 94 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 94 F C 2.550 178.550 175.800 0.334 0.000 1.090 94 F CA 1.863 60.033 58.000 0.284 0.000 1.293 94 F CB -1.127 38.075 39.000 0.337 0.000 1.013 94 F HN -0.128 nan 8.300 nan 0.000 0.486 95 T N -0.609 114.151 114.554 0.344 0.000 2.699 95 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 95 T C 2.303 177.153 174.700 0.250 0.000 1.036 95 T CA 1.470 63.726 62.100 0.261 0.000 1.147 95 T CB -0.958 67.984 68.868 0.124 0.000 0.862 95 T HN 0.473 nan 8.240 nan 0.000 0.446 96 G N 0.153 108.956 108.800 0.005 0.000 2.422 96 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 96 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 96 G C 1.187 175.941 174.900 -0.243 0.000 1.146 96 G CA 0.428 45.420 45.100 -0.180 0.000 0.769 96 G HN 0.473 nan 8.290 nan 0.000 0.547 97 F N -0.298 119.631 119.950 -0.036 0.000 2.259 97 F HA 0.242 4.769 4.527 -0.000 0.000 0.298 97 F C 2.203 178.020 175.800 0.028 0.000 1.088 97 F CA 0.221 58.178 58.000 -0.072 0.000 1.358 97 F CB -0.459 38.413 39.000 -0.214 0.000 1.040 97 F HN 0.061 nan 8.300 nan 0.000 0.505 98 F N -1.623 118.507 119.950 0.301 0.000 2.259 98 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 98 F C 2.238 178.295 175.800 0.428 0.000 1.088 98 F CA 0.844 59.037 58.000 0.321 0.000 1.358 98 F CB -0.597 38.567 39.000 0.273 0.000 1.040 98 F HN 0.052 nan 8.300 nan 0.000 0.505 99 W N 1.244 122.721 121.300 0.295 0.000 2.379 99 W HA -0.137 4.523 4.660 -0.000 0.000 0.307 99 W C 2.375 178.978 176.519 0.139 0.000 1.200 99 W CA 1.826 59.282 57.345 0.185 0.000 1.297 99 W CB -1.036 28.456 29.460 0.052 0.000 1.140 99 W HN -0.013 nan 8.180 nan 0.000 0.507 100 A N 0.103 123.105 122.820 0.304 0.000 1.908 100 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 100 A C 2.046 179.726 177.584 0.161 0.000 1.181 100 A CA 1.803 53.922 52.037 0.137 0.000 0.627 100 A CB -1.615 17.421 19.000 0.060 0.000 0.818 100 A HN 0.343 nan 8.150 nan 0.000 0.445 101 F N -0.673 119.292 119.950 0.025 0.000 2.069 101 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 101 F C 2.130 177.793 175.800 -0.227 0.000 1.113 101 F CA 1.827 59.727 58.000 -0.166 0.000 1.214 101 F CB -0.600 38.197 39.000 -0.338 0.000 0.978 101 F HN 0.317 nan 8.300 nan 0.000 0.474 102 Y N -1.082 119.132 120.300 -0.144 0.000 2.293 102 Y HA -0.226 4.324 4.550 -0.000 0.000 0.291 102 Y C 2.655 178.430 175.900 -0.208 0.000 1.137 102 Y CA 1.621 59.554 58.100 -0.277 0.000 1.202 102 Y CB -0.672 37.742 38.460 -0.076 0.000 0.990 102 Y HN 0.275 nan 8.280 nan 0.000 0.537 103 H N -0.744 118.355 119.070 0.049 0.000 2.321 103 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 103 H C 2.261 177.528 175.328 -0.101 0.000 1.087 103 H CA 2.068 58.145 56.048 0.048 0.000 1.319 103 H CB -0.057 29.784 29.762 0.132 0.000 1.379 103 H HN 0.076 nan 8.280 nan 0.000 0.501 104 S N -0.577 115.048 115.700 -0.124 0.000 2.357 104 S HA -0.168 4.302 4.470 -0.000 0.000 0.221 104 S C 2.370 176.653 174.600 -0.528 0.000 1.031 104 S CA 1.144 59.208 58.200 -0.227 0.000 0.982 104 S CB -0.348 62.759 63.200 -0.156 0.000 0.853 104 S HN 0.715 nan 8.310 nan 0.000 0.458 105 S N 1.905 116.972 115.700 -1.055 0.000 2.406 105 S HA 0.109 4.579 4.470 -0.000 0.000 0.228 105 S C 1.743 176.021 174.600 -0.537 0.000 1.020 105 S CA 0.615 57.952 58.200 -1.439 0.000 0.965 105 S CB -0.610 61.268 63.200 -2.204 0.000 0.798 105 S HN 0.394 nan 8.310 nan 0.000 0.488 106 L N 0.737 121.794 121.223 -0.277 0.000 2.313 106 L HA 0.258 4.598 4.340 -0.000 0.000 0.214 106 L C 1.278 178.093 176.870 -0.092 0.000 1.119 106 L CA 0.739 55.538 54.840 -0.068 0.000 0.809 106 L CB -0.290 41.751 42.059 -0.030 0.000 0.933 106 L HN 0.476 nan 8.230 nan 0.000 0.449 107 A N 0.133 122.863 122.820 -0.151 0.000 3.216 107 A HA 0.506 4.826 4.320 -0.000 0.000 0.321 107 A C -2.531 175.011 177.584 -0.071 0.000 1.042 107 A CA -0.995 50.977 52.037 -0.108 0.000 0.838 107 A CB -0.136 18.770 19.000 -0.156 0.000 1.136 107 A HN -0.120 nan 8.150 nan 0.000 0.483 108 P HA 0.208 nan 4.420 nan 0.000 0.267 108 P C 0.754 178.083 177.300 0.049 0.000 1.209 108 P CA 0.459 63.609 63.100 0.084 0.000 0.763 108 P CB 0.793 32.584 31.700 0.153 0.000 0.816 109 T N 1.293 115.881 114.554 0.058 0.000 2.828 109 T HA 0.209 4.559 4.350 -0.000 0.000 0.290 109 T C -1.763 172.955 174.700 0.030 0.000 1.019 109 T CA -1.646 60.476 62.100 0.036 0.000 1.031 109 T CB 0.130 69.023 68.868 0.042 0.000 1.001 109 T HN 0.115 nan 8.240 nan 0.000 0.531 110 P HA -0.064 nan 4.420 nan 0.000 0.218 110 P C 1.157 178.460 177.300 0.005 0.000 1.148 110 P CA 1.004 64.108 63.100 0.008 0.000 0.822 110 P CB -0.017 31.686 31.700 0.005 0.000 0.784 111 E N -1.002 119.204 120.200 0.011 0.000 2.265 111 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 111 E C 1.536 178.134 176.600 -0.003 0.000 0.996 111 E CA 0.809 57.212 56.400 0.005 0.000 0.832 111 E CB -0.666 29.042 29.700 0.014 0.000 0.756 111 E HN 0.299 nan 8.360 nan 0.000 0.491 112 L N -1.685 119.541 121.223 0.005 0.000 2.585 112 L HA 0.279 4.619 4.340 -0.000 0.000 0.226 112 L C 1.282 178.126 176.870 -0.043 0.000 1.113 112 L CA 0.358 55.187 54.840 -0.019 0.000 0.876 112 L CB 0.252 42.328 42.059 0.029 0.000 1.072 112 L HN 0.316 nan 8.230 nan 0.000 0.468 113 G N -0.534 108.251 108.800 -0.025 0.000 2.163 113 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.213 113 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.213 113 G C 0.845 175.735 174.900 -0.016 0.000 0.991 113 G CA -0.129 44.952 45.100 -0.032 0.000 0.653 113 G HN 0.542 nan 8.290 nan 0.000 0.518 114 G N -1.279 107.523 108.800 0.003 0.000 2.249 114 G HA2 0.053 4.013 3.960 -0.000 0.000 0.273 114 G HA3 0.053 4.013 3.960 -0.000 0.000 0.273 114 G C 1.041 175.953 174.900 0.020 0.000 1.036 114 G CA 1.383 46.492 45.100 0.014 0.000 0.824 114 G HN 2.459 nan 8.290 nan 0.000 0.504 115 C N -3.193 116.125 119.300 0.030 0.000 3.241 115 C HA 0.911 5.371 4.460 -0.000 0.000 0.312 115 C C -0.482 174.571 174.990 0.105 0.000 1.350 115 C CA -1.701 57.339 59.018 0.037 0.000 1.415 115 C CB 2.068 29.793 27.740 -0.025 0.000 1.770 115 C HN 0.887 nan 8.230 nan 0.000 0.466 116 W N 2.747 123.973 121.300 -0.123 0.000 2.957 116 W HA 0.558 5.218 4.660 -0.000 0.000 0.336 116 W C -2.571 173.842 176.519 -0.176 0.000 1.087 116 W CA -1.483 55.778 57.345 -0.140 0.000 1.235 116 W CB 1.943 31.316 29.460 -0.145 0.000 1.399 116 W HN 0.847 nan 8.180 nan 0.000 0.480 117 P HA 0.232 nan 4.420 nan 0.000 0.272 117 P C -2.553 174.307 177.300 -0.735 0.000 1.230 117 P CA -0.868 61.545 63.100 -1.145 0.000 0.788 117 P CB 0.068 31.141 31.700 -1.046 0.000 0.949 118 P HA 0.015 nan 4.420 nan 0.000 0.269 118 P C -0.050 177.005 177.300 -0.409 0.000 1.211 118 P CA 0.360 63.193 63.100 -0.446 0.000 0.781 118 P CB -0.045 31.404 31.700 -0.418 0.000 0.877 119 T N 1.515 115.910 114.554 -0.265 0.000 2.928 119 T HA 0.333 4.683 4.350 -0.000 0.000 0.305 119 T C 1.373 175.906 174.700 -0.279 0.000 1.035 119 T CA 1.505 63.465 62.100 -0.233 0.000 1.145 119 T CB -0.395 68.388 68.868 -0.142 0.000 0.963 119 T HN 0.816 nan 8.240 nan 0.000 0.545 120 G N 2.770 111.373 108.800 -0.328 0.000 2.176 120 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.253 120 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.253 120 G C 0.115 174.674 174.900 -0.569 0.000 0.979 120 G CA -0.522 44.373 45.100 -0.341 0.000 0.641 120 G HN 0.620 nan 8.290 nan 0.000 0.530 121 I N 2.106 122.231 120.570 -0.741 0.000 2.336 121 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 121 I C -0.303 175.220 176.117 -0.989 0.000 0.991 121 I CA -0.715 60.069 61.300 -0.859 0.000 1.227 121 I CB 1.204 38.525 38.000 -1.131 0.000 1.366 121 I HN 0.079 nan 8.210 nan 0.000 0.466 122 H N 6.257 125.137 119.070 -0.318 0.000 2.725 122 H HA 0.358 4.914 4.556 -0.000 0.000 0.283 122 H C -2.263 172.969 175.328 -0.160 0.000 1.110 122 H CA -1.882 54.046 56.048 -0.200 0.000 1.289 122 H CB 0.813 30.526 29.762 -0.083 0.000 1.400 122 H HN 0.239 nan 8.280 nan 0.000 0.493 123 P HA 0.014 nan 4.420 nan 0.000 0.269 123 P C 0.525 177.899 177.300 0.125 0.000 1.215 123 P CA -0.298 62.742 63.100 -0.100 0.000 0.780 123 P CB 1.037 32.678 31.700 -0.098 0.000 0.898 124 L N 1.718 123.088 121.223 0.245 0.000 2.473 124 L HA 0.140 4.480 4.340 -0.000 0.000 0.268 124 L C 1.123 178.136 176.870 0.239 0.000 1.215 124 L CA -0.259 54.746 54.840 0.275 0.000 0.823 124 L CB -0.072 42.222 42.059 0.392 0.000 1.099 124 L HN 0.417 nan 8.230 nan 0.000 0.483 125 N N 3.028 121.847 118.700 0.197 0.000 2.411 125 N HA 0.110 4.850 4.740 -0.000 0.000 0.259 125 N C -1.607 174.021 175.510 0.197 0.000 1.103 125 N CA -1.894 51.254 53.050 0.163 0.000 0.954 125 N CB 1.228 39.783 38.487 0.113 0.000 1.085 125 N HN 0.310 nan 8.380 nan 0.000 0.485 126 P HA -0.123 nan 4.420 nan 0.000 0.222 126 P C 1.060 178.463 177.300 0.172 0.000 1.147 126 P CA 0.583 63.798 63.100 0.192 0.000 0.790 126 P CB 0.496 32.206 31.700 0.016 0.000 0.780 127 L N -0.595 120.680 121.223 0.087 0.000 2.554 127 L HA 0.135 4.475 4.340 -0.000 0.000 0.226 127 L C 1.821 178.720 176.870 0.047 0.000 1.137 127 L CA 0.957 55.822 54.840 0.042 0.000 0.863 127 L CB -1.172 40.899 42.059 0.020 0.000 0.985 127 L HN 0.078 nan 8.230 nan 0.000 0.451 128 E N -0.838 119.408 120.200 0.077 0.000 3.388 128 E HA 0.057 4.407 4.350 -0.000 0.000 0.402 128 E C 1.767 178.393 176.600 0.042 0.000 0.387 128 E CA -0.049 56.387 56.400 0.060 0.000 2.276 128 E CB 0.200 29.945 29.700 0.074 0.000 2.207 128 E HN -0.137 nan 8.360 nan 0.000 0.469 129 V N 1.880 121.823 119.914 0.049 0.000 2.332 129 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 129 V C -1.116 174.966 176.094 -0.020 0.000 1.055 129 V CA 1.952 64.249 62.300 -0.005 0.000 1.038 129 V CB -1.454 30.366 31.823 -0.003 0.000 0.651 129 V HN 0.330 nan 8.190 nan 0.000 0.450 130 P HA -0.161 nan 4.420 nan 0.000 0.218 130 P C 1.880 179.185 177.300 0.009 0.000 1.148 130 P CA 1.209 64.364 63.100 0.090 0.000 0.822 130 P CB -0.024 31.769 31.700 0.155 0.000 0.784 131 L N -1.115 120.093 121.223 -0.025 0.000 2.109 131 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 131 L C 2.052 178.823 176.870 -0.165 0.000 1.086 131 L CA 1.525 56.253 54.840 -0.186 0.000 0.760 131 L CB -1.449 40.562 42.059 -0.081 0.000 0.910 131 L HN -0.133 nan 8.230 nan 0.000 0.437 132 L N 0.087 121.241 121.223 -0.115 0.000 2.017 132 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 132 L C 2.245 179.001 176.870 -0.191 0.000 1.073 132 L CA 1.792 56.554 54.840 -0.130 0.000 0.745 132 L CB -1.160 40.819 42.059 -0.134 0.000 0.894 132 L HN 0.342 nan 8.230 nan 0.000 0.432 133 N N -0.761 117.789 118.700 -0.251 0.000 2.137 133 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 133 N C 1.699 177.056 175.510 -0.256 0.000 1.017 133 N CA 1.924 54.768 53.050 -0.343 0.000 0.859 133 N CB -0.509 37.628 38.487 -0.585 0.000 1.002 133 N HN 0.475 nan 8.380 nan 0.000 0.428 134 T N 0.186 114.662 114.554 -0.131 0.000 2.777 134 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 134 T C 2.169 176.824 174.700 -0.075 0.000 1.040 134 T CA 1.612 63.691 62.100 -0.034 0.000 1.141 134 T CB -0.317 68.393 68.868 -0.264 0.000 0.868 134 T HN 0.471 nan 8.240 nan 0.000 0.444 135 S N 1.078 116.724 115.700 -0.090 0.000 2.406 135 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 135 S C 2.149 176.748 174.600 -0.002 0.000 1.020 135 S CA 0.604 58.781 58.200 -0.039 0.000 0.965 135 S CB -0.788 62.393 63.200 -0.031 0.000 0.798 135 S HN 0.272 nan 8.310 nan 0.000 0.488 136 V N 2.141 122.043 119.914 -0.020 0.000 2.307 136 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 136 V C 2.609 178.731 176.094 0.048 0.000 1.045 136 V CA 1.791 64.115 62.300 0.040 0.000 1.024 136 V CB -0.729 31.097 31.823 0.005 0.000 0.651 136 V HN 0.485 nan 8.190 nan 0.000 0.449 137 L N -0.889 120.306 121.223 -0.047 0.000 2.056 137 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 137 L C 2.424 179.304 176.870 0.016 0.000 1.078 137 L CA 1.456 56.242 54.840 -0.090 0.000 0.749 137 L CB -0.524 41.336 42.059 -0.333 0.000 0.901 137 L HN 0.316 nan 8.230 nan 0.000 0.433 138 L N -0.300 120.938 121.223 0.025 0.000 2.046 138 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 138 L C 2.884 179.817 176.870 0.105 0.000 1.077 138 L CA 1.201 56.078 54.840 0.062 0.000 0.747 138 L CB -0.664 41.418 42.059 0.037 0.000 0.896 138 L HN 0.251 nan 8.230 nan 0.000 0.432 139 A N 0.116 122.996 122.820 0.100 0.000 1.902 139 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 139 A C 2.511 180.199 177.584 0.173 0.000 1.181 139 A CA 1.960 54.071 52.037 0.124 0.000 0.623 139 A CB -0.749 18.317 19.000 0.109 0.000 0.818 139 A HN 0.524 nan 8.150 nan 0.000 0.443 140 S N -0.377 115.446 115.700 0.205 0.000 2.419 140 S HA 0.012 4.482 4.470 -0.000 0.000 0.233 140 S C 1.924 176.727 174.600 0.338 0.000 1.016 140 S CA 1.367 59.731 58.200 0.273 0.000 0.974 140 S CB -0.938 62.521 63.200 0.431 0.000 0.786 140 S HN 0.670 nan 8.310 nan 0.000 0.492 141 G N 1.158 110.157 108.800 0.330 0.000 2.408 141 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.217 141 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.217 141 G C 1.391 176.509 174.900 0.363 0.000 1.150 141 G CA 0.865 46.205 45.100 0.400 0.000 0.776 141 G HN 0.486 nan 8.290 nan 0.000 0.542 142 V N 1.902 121.974 119.914 0.262 0.000 2.323 142 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 142 V C 3.256 179.527 176.094 0.295 0.000 1.041 142 V CA 2.292 64.737 62.300 0.241 0.000 1.025 142 V CB -0.534 31.392 31.823 0.171 0.000 0.656 142 V HN 0.586 nan 8.190 nan 0.000 0.451 143 S N -0.036 115.834 115.700 0.283 0.000 2.399 143 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 143 S C 2.028 176.762 174.600 0.224 0.000 1.022 143 S CA 1.661 60.059 58.200 0.330 0.000 0.983 143 S CB -0.634 62.721 63.200 0.258 0.000 0.803 143 S HN 0.541 nan 8.310 nan 0.000 0.480 144 I N 1.519 122.192 120.570 0.171 0.000 2.761 144 I HA -0.114 4.056 4.170 -0.000 0.000 0.261 144 I C 1.885 178.157 176.117 0.260 0.000 1.198 144 I CA 1.125 62.489 61.300 0.108 0.000 1.482 144 I CB -0.321 37.635 38.000 -0.072 0.000 1.100 144 I HN 0.319 nan 8.210 nan 0.000 0.445 145 T N 0.106 114.872 114.554 0.352 0.000 2.857 145 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 145 T C 1.315 176.331 174.700 0.527 0.000 1.048 145 T CA 1.230 63.605 62.100 0.460 0.000 1.139 145 T CB -0.385 68.740 68.868 0.428 0.000 0.874 145 T HN 0.608 nan 8.240 nan 0.000 0.455 146 W N 2.756 124.198 121.300 0.236 0.000 2.358 146 W HA 0.054 4.714 4.660 -0.000 0.000 0.303 146 W C 2.450 179.067 176.519 0.163 0.000 1.208 146 W CA 0.575 58.018 57.345 0.164 0.000 1.274 146 W CB -1.097 28.416 29.460 0.087 0.000 1.138 146 W HN 0.243 nan 8.180 nan 0.000 0.515 147 A N -0.406 122.388 122.820 -0.044 0.000 1.908 147 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 147 A C 2.170 179.673 177.584 -0.135 0.000 1.181 147 A CA 2.017 53.919 52.037 -0.224 0.000 0.627 147 A CB -1.581 17.356 19.000 -0.106 0.000 0.818 147 A HN 0.655 nan 8.150 nan 0.000 0.445 148 H N -1.903 117.169 119.070 0.004 0.000 2.321 148 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 148 H C 2.113 177.332 175.328 -0.182 0.000 1.087 148 H CA 1.450 57.440 56.048 -0.096 0.000 1.319 148 H CB -0.105 29.772 29.762 0.191 0.000 1.379 148 H HN 0.638 nan 8.280 nan 0.000 0.501 149 H N -0.359 118.722 119.070 0.018 0.000 2.387 149 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 149 H C 2.557 177.874 175.328 -0.017 0.000 1.090 149 H CA 1.313 57.345 56.048 -0.027 0.000 1.332 149 H CB 0.130 29.943 29.762 0.085 0.000 1.386 149 H HN 0.335 nan 8.280 nan 0.000 0.516 150 S N 0.790 116.561 115.700 0.118 0.000 2.368 150 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 150 S C 2.260 176.818 174.600 -0.069 0.000 1.030 150 S CA 0.825 59.061 58.200 0.059 0.000 0.999 150 S CB -0.338 62.865 63.200 0.006 0.000 0.844 150 S HN 0.164 nan 8.310 nan 0.000 0.459 151 L N 1.628 122.716 121.223 -0.226 0.000 2.017 151 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 151 L C 2.114 178.871 176.870 -0.188 0.000 1.073 151 L CA 1.792 56.446 54.840 -0.310 0.000 0.745 151 L CB -0.551 41.114 42.059 -0.656 0.000 0.894 151 L HN 0.299 nan 8.230 nan 0.000 0.432 152 M N -1.220 118.265 119.600 -0.191 0.000 2.394 152 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 152 M C 1.401 177.699 176.300 -0.004 0.000 1.073 152 M CA 1.226 56.485 55.300 -0.070 0.000 1.111 152 M CB -0.205 32.308 32.600 -0.144 0.000 1.401 152 M HN 0.293 nan 8.290 nan 0.000 0.448 153 E N -0.143 120.061 120.200 0.006 0.000 2.465 153 E HA 0.122 4.472 4.350 -0.000 0.000 0.191 153 E C 0.952 177.576 176.600 0.040 0.000 1.053 153 E CA 0.147 56.573 56.400 0.043 0.000 0.869 153 E CB 0.216 29.961 29.700 0.075 0.000 0.977 153 E HN 0.627 nan 8.360 nan 0.000 0.483 154 G N 2.603 111.415 108.800 0.021 0.000 2.160 154 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 154 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 154 G C -0.201 174.710 174.900 0.018 0.000 1.008 154 G CA 0.343 45.458 45.100 0.025 0.000 0.724 154 G HN 0.298 nan 8.290 nan 0.000 0.514 155 D N -0.130 120.278 120.400 0.014 0.000 2.428 155 D HA 0.333 4.973 4.640 -0.000 0.000 0.221 155 D C 1.475 177.742 176.300 -0.054 0.000 1.123 155 D CA -0.663 53.349 54.000 0.019 0.000 0.869 155 D CB 0.491 41.365 40.800 0.123 0.000 1.032 155 D HN 0.347 nan 8.370 nan 0.000 0.506 156 R N 4.006 124.452 120.500 -0.090 0.000 2.066 156 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 156 R C 1.843 178.018 176.300 -0.210 0.000 1.131 156 R CA 1.172 57.172 56.100 -0.167 0.000 0.955 156 R CB 0.107 30.309 30.300 -0.164 0.000 0.851 156 R HN 0.296 nan 8.270 nan 0.000 0.432 157 K N -0.402 119.871 120.400 -0.211 0.000 2.009 157 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 157 K C 1.855 178.325 176.600 -0.215 0.000 1.049 157 K CA 2.111 58.245 56.287 -0.254 0.000 0.929 157 K CB -0.206 32.098 32.500 -0.327 0.000 0.714 157 K HN 0.460 nan 8.250 nan 0.000 0.440 158 H N -0.589 118.454 119.070 -0.044 0.000 2.457 158 H HA -0.059 4.497 4.556 -0.000 0.000 0.294 158 H C 2.026 177.157 175.328 -0.328 0.000 1.064 158 H CA 1.033 57.061 56.048 -0.034 0.000 1.330 158 H CB 0.156 30.052 29.762 0.222 0.000 1.395 158 H HN 0.197 nan 8.280 nan 0.000 0.541 159 M N 0.743 120.229 119.600 -0.189 0.000 2.099 159 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 159 M C 1.879 177.990 176.300 -0.314 0.000 1.067 159 M CA 1.528 56.631 55.300 -0.329 0.000 1.124 159 M CB -0.439 31.967 32.600 -0.323 0.000 1.353 159 M HN 0.334 nan 8.290 nan 0.000 0.410 160 L N -0.286 120.783 121.223 -0.256 0.000 2.083 160 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 160 L C 2.640 179.511 176.870 0.003 0.000 1.083 160 L CA 1.449 56.184 54.840 -0.175 0.000 0.752 160 L CB -0.683 41.204 42.059 -0.287 0.000 0.899 160 L HN 0.448 nan 8.230 nan 0.000 0.433 161 Q N -0.218 119.520 119.800 -0.103 0.000 2.020 161 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 161 Q C 2.338 178.220 176.000 -0.197 0.000 0.982 161 Q CA 1.885 57.655 55.803 -0.056 0.000 0.838 161 Q CB -0.123 28.635 28.738 0.034 0.000 0.899 161 Q HN 0.518 nan 8.270 nan 0.000 0.423 162 A N 0.549 122.934 122.820 -0.725 0.000 1.902 162 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 162 A C 1.967 179.366 177.584 -0.308 0.000 1.181 162 A CA 1.369 52.870 52.037 -0.893 0.000 0.623 162 A CB -0.778 17.282 19.000 -1.566 0.000 0.818 162 A HN 0.481 nan 8.150 nan 0.000 0.443 163 L N -1.624 119.486 121.223 -0.189 0.000 2.083 163 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 163 L C 2.139 178.982 176.870 -0.045 0.000 1.083 163 L CA 2.026 56.841 54.840 -0.041 0.000 0.752 163 L CB -0.851 41.270 42.059 0.104 0.000 0.899 163 L HN 0.430 nan 8.230 nan 0.000 0.433 164 F N -0.056 119.822 119.950 -0.121 0.000 2.102 164 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 164 F C 2.246 177.923 175.800 -0.205 0.000 1.105 164 F CA 1.756 59.599 58.000 -0.261 0.000 1.239 164 F CB -0.254 38.648 39.000 -0.164 0.000 0.991 164 F HN 0.056 nan 8.300 nan 0.000 0.474 165 I N -0.444 120.098 120.570 -0.047 0.000 2.208 165 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 165 I C 2.209 178.229 176.117 -0.161 0.000 1.097 165 I CA 1.767 63.022 61.300 -0.076 0.000 1.363 165 I CB -0.840 37.223 38.000 0.104 0.000 1.051 165 I HN 0.156 nan 8.210 nan 0.000 0.413 166 T N 1.100 115.546 114.554 -0.180 0.000 2.746 166 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 166 T C 1.902 176.378 174.700 -0.373 0.000 1.039 166 T CA 1.392 63.348 62.100 -0.241 0.000 1.142 166 T CB -0.232 68.436 68.868 -0.334 0.000 0.866 166 T HN 0.247 nan 8.240 nan 0.000 0.444 167 I N 1.055 121.353 120.570 -0.454 0.000 2.252 167 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 167 I C 2.711 178.595 176.117 -0.388 0.000 1.102 167 I CA 1.084 62.098 61.300 -0.478 0.000 1.385 167 I CB -0.651 37.033 38.000 -0.528 0.000 1.064 167 I HN 0.239 nan 8.210 nan 0.000 0.414 168 T N 1.455 115.714 114.554 -0.491 0.000 2.720 168 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 168 T C 1.950 176.573 174.700 -0.129 0.000 1.037 168 T CA 1.327 63.194 62.100 -0.387 0.000 1.144 168 T CB -0.363 68.209 68.868 -0.494 0.000 0.864 168 T HN 0.238 nan 8.240 nan 0.000 0.444 169 L N 0.634 121.819 121.223 -0.064 0.000 2.046 169 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 169 L C 3.039 180.024 176.870 0.192 0.000 1.077 169 L CA 1.399 56.311 54.840 0.119 0.000 0.747 169 L CB -1.033 41.101 42.059 0.125 0.000 0.896 169 L HN 0.362 nan 8.230 nan 0.000 0.432 170 G N -0.489 108.393 108.800 0.137 0.000 2.418 170 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 170 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 170 G C 1.589 176.618 174.900 0.215 0.000 1.158 170 G CA 0.898 46.166 45.100 0.280 0.000 0.771 170 G HN 0.195 nan 8.290 nan 0.000 0.545 171 V N -0.193 119.776 119.914 0.092 0.000 2.427 171 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 171 V C 2.293 178.481 176.094 0.157 0.000 1.051 171 V CA 1.496 63.846 62.300 0.082 0.000 1.048 171 V CB -0.636 31.177 31.823 -0.016 0.000 0.666 171 V HN 0.450 nan 8.190 nan 0.000 0.456 172 Y N 0.493 120.796 120.300 0.005 0.000 2.145 172 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 172 Y C 2.305 178.204 175.900 -0.001 0.000 1.145 172 Y CA 1.470 59.566 58.100 -0.008 0.000 1.148 172 Y CB -0.851 37.602 38.460 -0.013 0.000 0.981 172 Y HN 0.327 nan 8.280 nan 0.000 0.507 173 F N 0.409 120.300 119.950 -0.098 0.000 2.095 173 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 173 F C 2.212 177.892 175.800 -0.199 0.000 1.104 173 F CA 2.520 60.364 58.000 -0.260 0.000 1.232 173 F CB -0.661 38.197 39.000 -0.238 0.000 0.987 173 F HN -0.036 nan 8.300 nan 0.000 0.475 174 T N 1.698 116.355 114.554 0.171 0.000 2.746 174 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 174 T C 2.080 176.726 174.700 -0.089 0.000 1.039 174 T CA 1.822 63.967 62.100 0.075 0.000 1.142 174 T CB -0.527 68.427 68.868 0.143 0.000 0.866 174 T HN 0.259 nan 8.240 nan 0.000 0.444 175 L N 0.260 121.457 121.223 -0.043 0.000 2.056 175 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 175 L C 2.480 179.281 176.870 -0.114 0.000 1.078 175 L CA 1.023 55.839 54.840 -0.039 0.000 0.749 175 L CB -0.580 41.508 42.059 0.047 0.000 0.901 175 L HN 0.242 nan 8.230 nan 0.000 0.433 176 L N -0.711 120.372 121.223 -0.234 0.000 2.083 176 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 176 L C 2.669 179.357 176.870 -0.304 0.000 1.083 176 L CA 1.015 55.673 54.840 -0.303 0.000 0.752 176 L CB -0.347 41.401 42.059 -0.517 0.000 0.899 176 L HN 0.273 nan 8.230 nan 0.000 0.433 177 Q N -0.069 119.446 119.800 -0.476 0.000 2.119 177 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 177 Q C 2.205 178.021 176.000 -0.306 0.000 0.972 177 Q CA 1.762 57.298 55.803 -0.445 0.000 0.847 177 Q CB -0.178 28.161 28.738 -0.664 0.000 0.903 177 Q HN 0.440 nan 8.270 nan 0.000 0.433 178 A N -0.335 122.343 122.820 -0.237 0.000 1.902 178 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 178 A C 2.240 179.861 177.584 0.060 0.000 1.181 178 A CA 2.002 53.976 52.037 -0.104 0.000 0.623 178 A CB -1.093 17.871 19.000 -0.059 0.000 0.818 178 A HN 0.510 nan 8.150 nan 0.000 0.443 179 S N -0.590 115.130 115.700 0.034 0.000 2.368 179 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 179 S C 1.809 176.516 174.600 0.179 0.000 1.029 179 S CA 1.459 59.723 58.200 0.108 0.000 0.988 179 S CB -0.403 62.830 63.200 0.054 0.000 0.838 179 S HN 0.510 nan 8.310 nan 0.000 0.462 180 E N 0.248 120.539 120.200 0.152 0.000 2.085 180 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 180 E C 1.866 178.699 176.600 0.389 0.000 0.994 180 E CA 1.142 57.688 56.400 0.243 0.000 0.801 180 E CB -0.494 29.366 29.700 0.268 0.000 0.743 180 E HN 0.655 nan 8.360 nan 0.000 0.453 181 Y N -0.111 120.332 120.300 0.237 0.000 2.145 181 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 181 Y C 2.321 178.311 175.900 0.150 0.000 1.145 181 Y CA 0.820 59.097 58.100 0.295 0.000 1.148 181 Y CB -1.194 37.438 38.460 0.286 0.000 0.981 181 Y HN 0.188 nan 8.280 nan 0.000 0.507 182 Y N 0.969 121.392 120.300 0.205 0.000 2.181 182 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 182 Y C 2.136 178.055 175.900 0.032 0.000 1.146 182 Y CA 1.655 59.803 58.100 0.080 0.000 1.164 182 Y CB 0.102 38.600 38.460 0.065 0.000 0.982 182 Y HN 0.021 nan 8.280 nan 0.000 0.515 183 E N 0.701 120.934 120.200 0.056 0.000 2.358 183 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 183 E C 0.766 177.296 176.600 -0.117 0.000 1.010 183 E CA 0.643 57.019 56.400 -0.040 0.000 0.856 183 E CB -0.500 29.238 29.700 0.064 0.000 0.795 183 E HN 0.388 nan 8.360 nan 0.000 0.504 184 A N 3.544 126.272 122.820 -0.153 0.000 2.548 184 A HA 0.083 4.403 4.320 -0.000 0.000 0.247 184 A C -1.058 176.284 177.584 -0.404 0.000 1.067 184 A CA -0.766 51.033 52.037 -0.396 0.000 0.757 184 A CB 0.122 18.697 19.000 -0.708 0.000 0.996 184 A HN -0.045 nan 8.150 nan 0.000 0.504 185 P HA -0.007 nan 4.420 nan 0.000 0.233 185 P C 0.013 177.288 177.300 -0.042 0.000 1.167 185 P CA 0.747 63.787 63.100 -0.100 0.000 0.770 185 P CB -0.196 31.529 31.700 0.042 0.000 0.837 186 F N 0.059 120.008 119.950 -0.002 0.000 2.483 186 F HA 0.727 5.254 4.527 -0.000 0.000 0.329 186 F C 0.463 176.347 175.800 0.140 0.000 1.064 186 F CA -1.059 56.960 58.000 0.031 0.000 0.986 186 F CB 0.481 39.478 39.000 -0.005 0.000 1.218 186 F HN -0.264 nan 8.300 nan 0.000 0.484 187 T N -0.827 113.883 114.554 0.261 0.000 2.883 187 T HA 0.401 4.751 4.350 -0.000 0.000 0.284 187 T C 0.601 175.441 174.700 0.233 0.000 1.041 187 T CA -0.666 61.460 62.100 0.043 0.000 1.007 187 T CB 1.470 70.282 68.868 -0.093 0.000 1.220 187 T HN 0.920 nan 8.240 nan 0.000 0.552 188 I N 1.030 121.564 120.570 -0.060 0.000 2.614 188 I HA -0.091 4.079 4.170 -0.000 0.000 0.258 188 I C 2.122 178.324 176.117 0.143 0.000 1.189 188 I CA 1.494 62.891 61.300 0.162 0.000 1.462 188 I CB -0.064 37.929 38.000 -0.012 0.000 1.092 188 I HN 0.824 nan 8.210 nan 0.000 0.442 189 S N -1.244 114.496 115.700 0.068 0.000 2.593 189 S HA 0.045 4.515 4.470 -0.000 0.000 0.217 189 S C 0.515 175.161 174.600 0.076 0.000 0.966 189 S CA -0.237 57.994 58.200 0.052 0.000 0.914 189 S CB -0.349 62.853 63.200 0.005 0.000 0.776 189 S HN 0.287 nan 8.310 nan 0.000 0.523 190 D N 3.005 123.485 120.400 0.133 0.000 2.713 190 D HA 0.462 5.102 4.640 -0.000 0.000 0.229 190 D C 1.250 177.616 176.300 0.110 0.000 1.136 190 D CA 0.761 54.830 54.000 0.113 0.000 1.010 190 D CB -0.052 40.836 40.800 0.147 0.000 1.084 190 D HN 0.543 nan 8.370 nan 0.000 0.495 191 G N -0.102 108.751 108.800 0.088 0.000 2.697 191 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.240 191 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.240 191 G C 1.049 176.041 174.900 0.152 0.000 1.346 191 G CA -0.217 44.940 45.100 0.095 0.000 0.887 191 G HN 0.350 nan 8.290 nan 0.000 0.569 192 V N 0.025 120.048 119.914 0.182 0.000 2.759 192 V HA -0.033 4.087 4.120 -0.000 0.000 0.256 192 V C 2.164 178.461 176.094 0.338 0.000 1.080 192 V CA 2.912 65.359 62.300 0.245 0.000 1.101 192 V CB -0.839 31.140 31.823 0.261 0.000 0.698 192 V HN 0.720 nan 8.190 nan 0.000 0.477 193 Y N 1.221 121.619 120.300 0.163 0.000 2.133 193 Y HA -0.030 4.520 4.550 -0.000 0.000 0.287 193 Y C 2.312 178.260 175.900 0.081 0.000 1.134 193 Y CA 2.140 60.277 58.100 0.063 0.000 1.133 193 Y CB -0.783 37.393 38.460 -0.473 0.000 0.987 193 Y HN 0.236 nan 8.280 nan 0.000 0.502 194 G N -1.048 107.914 108.800 0.270 0.000 2.408 194 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 194 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 194 G C 1.780 176.902 174.900 0.369 0.000 1.150 194 G CA 0.996 46.330 45.100 0.391 0.000 0.776 194 G HN 0.448 nan 8.290 nan 0.000 0.542 195 S N 0.623 116.480 115.700 0.262 0.000 2.351 195 S HA -0.187 4.283 4.470 -0.000 0.000 0.220 195 S C 2.785 177.499 174.600 0.191 0.000 1.035 195 S CA 2.231 60.565 58.200 0.223 0.000 1.031 195 S CB -0.766 62.543 63.200 0.181 0.000 0.928 195 S HN 0.716 nan 8.310 nan 0.000 0.433 196 T N 0.116 114.771 114.554 0.169 0.000 2.788 196 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 196 T C 1.588 176.268 174.700 -0.034 0.000 1.044 196 T CA 1.139 63.311 62.100 0.121 0.000 1.139 196 T CB -0.748 68.262 68.868 0.236 0.000 0.867 196 T HN 0.303 nan 8.240 nan 0.000 0.454 197 F N 1.353 121.144 119.950 -0.265 0.000 2.051 197 F HA 0.052 4.579 4.527 -0.000 0.000 0.296 197 F C 1.882 177.447 175.800 -0.390 0.000 1.122 197 F CA 1.285 58.991 58.000 -0.489 0.000 1.201 197 F CB -0.411 38.128 39.000 -0.768 0.000 0.978 197 F HN 0.121 nan 8.300 nan 0.000 0.472 198 F N -0.720 119.338 119.950 0.180 0.000 2.206 198 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 198 F C 2.224 178.010 175.800 -0.025 0.000 1.090 198 F CA 0.975 59.000 58.000 0.043 0.000 1.323 198 F CB -0.693 38.327 39.000 0.034 0.000 1.028 198 F HN -0.213 nan 8.300 nan 0.000 0.492 199 V N -0.279 119.702 119.914 0.112 0.000 2.379 199 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 199 V C 2.458 178.469 176.094 -0.138 0.000 1.044 199 V CA 1.684 63.978 62.300 -0.010 0.000 1.036 199 V CB -1.073 30.771 31.823 0.034 0.000 0.664 199 V HN 0.335 nan 8.190 nan 0.000 0.453 200 A N 0.877 123.579 122.820 -0.197 0.000 1.855 200 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 200 A C 2.503 180.115 177.584 0.047 0.000 1.191 200 A CA 2.404 54.320 52.037 -0.201 0.000 0.613 200 A CB -1.068 17.732 19.000 -0.332 0.000 0.829 200 A HN 0.595 nan 8.150 nan 0.000 0.442 201 T N -2.824 111.699 114.554 -0.052 0.000 2.951 201 T HA 0.086 4.436 4.350 -0.000 0.000 0.268 201 T C 1.806 176.752 174.700 0.409 0.000 1.073 201 T CA 1.512 63.722 62.100 0.182 0.000 1.134 201 T CB -0.589 68.277 68.868 -0.002 0.000 0.884 201 T HN 0.384 nan 8.240 nan 0.000 0.479 202 G N 0.276 109.276 108.800 0.333 0.000 2.404 202 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.215 202 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.215 202 G C 1.170 176.197 174.900 0.212 0.000 1.174 202 G CA 0.259 45.552 45.100 0.322 0.000 0.780 202 G HN 0.467 nan 8.290 nan 0.000 0.537 203 F N 0.422 120.521 119.950 0.248 0.000 2.234 203 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 203 F C 2.434 178.603 175.800 0.614 0.000 1.087 203 F CA 1.202 59.403 58.000 0.336 0.000 1.340 203 F CB -0.404 38.605 39.000 0.014 0.000 1.031 203 F HN 0.258 nan 8.300 nan 0.000 0.500 204 H N -0.268 119.202 119.070 0.666 0.000 2.326 204 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 204 H C 2.389 177.948 175.328 0.384 0.000 1.081 204 H CA 1.544 57.862 56.048 0.450 0.000 1.334 204 H CB -0.556 29.366 29.762 0.267 0.000 1.385 204 H HN 0.313 nan 8.280 nan 0.000 0.504 205 G N 1.504 110.522 108.800 0.363 0.000 2.442 205 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 205 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 205 G C 1.837 176.859 174.900 0.204 0.000 1.141 205 G CA 0.842 46.099 45.100 0.261 0.000 0.763 205 G HN 0.427 nan 8.290 nan 0.000 0.554 206 L N 0.184 121.581 121.223 0.289 0.000 2.046 206 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 206 L C 2.559 179.590 176.870 0.268 0.000 1.077 206 L CA 2.065 57.068 54.840 0.271 0.000 0.747 206 L CB -0.846 41.406 42.059 0.321 0.000 0.896 206 L HN 0.295 nan 8.230 nan 0.000 0.432 207 H N -1.474 117.752 119.070 0.261 0.000 2.421 207 H HA -0.073 4.483 4.556 -0.000 0.000 0.298 207 H C 2.252 177.667 175.328 0.146 0.000 1.087 207 H CA 1.610 57.827 56.048 0.281 0.000 1.330 207 H CB -0.459 29.449 29.762 0.244 0.000 1.388 207 H HN 0.213 nan 8.280 nan 0.000 0.526 208 V N 0.340 120.261 119.914 0.011 0.000 2.343 208 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 208 V C 2.303 178.528 176.094 0.218 0.000 1.051 208 V CA 1.665 63.941 62.300 -0.041 0.000 1.036 208 V CB -0.448 31.220 31.823 -0.258 0.000 0.654 208 V HN 0.367 nan 8.190 nan 0.000 0.451 209 I N -0.540 120.140 120.570 0.183 0.000 2.252 209 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 209 I C 2.238 178.470 176.117 0.191 0.000 1.102 209 I CA 1.665 63.069 61.300 0.173 0.000 1.385 209 I CB -0.229 37.852 38.000 0.135 0.000 1.064 209 I HN 0.223 nan 8.210 nan 0.000 0.414 210 I N 0.447 121.147 120.570 0.216 0.000 2.179 210 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 210 I C 2.653 178.945 176.117 0.291 0.000 1.088 210 I CA 1.649 63.068 61.300 0.199 0.000 1.357 210 I CB -0.879 37.231 38.000 0.183 0.000 1.051 210 I HN 0.269 nan 8.210 nan 0.000 0.409 211 G N -0.135 108.985 108.800 0.532 0.000 2.418 211 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 211 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 211 G C 1.767 176.895 174.900 0.381 0.000 1.158 211 G CA 0.980 46.502 45.100 0.704 0.000 0.771 211 G HN 0.344 nan 8.290 nan 0.000 0.545 212 S N 0.269 116.146 115.700 0.295 0.000 2.368 212 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 212 S C 2.575 177.180 174.600 0.008 0.000 1.030 212 S CA 1.733 59.931 58.200 -0.003 0.000 0.999 212 S CB -0.509 62.723 63.200 0.054 0.000 0.844 212 S HN 0.462 nan 8.310 nan 0.000 0.459 213 T N 2.272 116.882 114.554 0.095 0.000 2.684 213 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 213 T C 1.451 176.231 174.700 0.133 0.000 1.036 213 T CA 1.154 63.310 62.100 0.095 0.000 1.148 213 T CB -0.437 68.484 68.868 0.088 0.000 0.863 213 T HN 0.316 nan 8.240 nan 0.000 0.436 214 F N 1.751 121.651 119.950 -0.084 0.000 2.126 214 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 214 F C 2.021 177.742 175.800 -0.132 0.000 1.096 214 F CA 0.737 58.639 58.000 -0.163 0.000 1.255 214 F CB -1.001 37.862 39.000 -0.227 0.000 0.997 214 F HN 0.115 nan 8.300 nan 0.000 0.479 215 L N -0.466 120.713 121.223 -0.073 0.000 2.046 215 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 215 L C 2.537 179.377 176.870 -0.050 0.000 1.077 215 L CA 1.232 55.938 54.840 -0.224 0.000 0.747 215 L CB -0.636 41.169 42.059 -0.424 0.000 0.896 215 L HN 0.077 nan 8.230 nan 0.000 0.432 216 I N -0.965 119.601 120.570 -0.006 0.000 2.226 216 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 216 I C 2.463 178.737 176.117 0.261 0.000 1.100 216 I CA 0.969 62.314 61.300 0.076 0.000 1.374 216 I CB -0.290 37.767 38.000 0.095 0.000 1.057 216 I HN 0.026 nan 8.210 nan 0.000 0.413 217 V N 0.354 120.418 119.914 0.249 0.000 2.287 217 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 217 V C 2.618 178.865 176.094 0.255 0.000 1.053 217 V CA 1.999 64.467 62.300 0.281 0.000 1.027 217 V CB -0.657 31.303 31.823 0.229 0.000 0.646 217 V HN 0.573 nan 8.190 nan 0.000 0.447 218 C N -0.684 118.755 119.300 0.232 0.000 2.413 218 C HA -0.186 4.274 4.460 -0.000 0.000 0.277 218 C C 2.541 177.687 174.990 0.260 0.000 1.265 218 C CA 1.159 60.371 59.018 0.324 0.000 1.752 218 C CB -1.291 26.592 27.740 0.239 0.000 1.998 218 C HN 0.652 nan 8.230 nan 0.000 0.489 219 F N 0.716 120.659 119.950 -0.012 0.000 2.095 219 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 219 F C 1.943 177.574 175.800 -0.281 0.000 1.104 219 F CA 1.778 59.668 58.000 -0.182 0.000 1.232 219 F CB -0.475 38.332 39.000 -0.323 0.000 0.987 219 F HN 0.164 nan 8.300 nan 0.000 0.475 220 F N 0.375 120.364 119.950 0.065 0.000 2.206 220 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 220 F C 2.481 178.094 175.800 -0.312 0.000 1.090 220 F CA 1.211 59.154 58.000 -0.095 0.000 1.323 220 F CB -0.726 38.287 39.000 0.022 0.000 1.028 220 F HN -0.186 nan 8.300 nan 0.000 0.492 221 R N -0.257 120.118 120.500 -0.207 0.000 2.092 221 R HA -0.191 4.149 4.340 -0.000 0.000 0.231 221 R C 2.136 177.993 176.300 -0.738 0.000 1.119 221 R CA 1.331 57.018 56.100 -0.688 0.000 0.970 221 R CB -0.429 29.477 30.300 -0.658 0.000 0.864 221 R HN 0.227 nan 8.270 nan 0.000 0.440 222 Q N 1.282 120.790 119.800 -0.486 0.000 2.079 222 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 222 Q C 1.907 177.573 176.000 -0.557 0.000 0.974 222 Q CA 1.441 57.006 55.803 -0.396 0.000 0.840 222 Q CB -0.301 28.291 28.738 -0.243 0.000 0.898 222 Q HN 0.327 nan 8.270 nan 0.000 0.430 223 L N 0.030 120.906 121.223 -0.578 0.000 2.127 223 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 223 L C 1.616 178.257 176.870 -0.381 0.000 1.089 223 L CA 1.494 56.020 54.840 -0.523 0.000 0.757 223 L CB -0.178 41.668 42.059 -0.355 0.000 0.899 223 L HN 0.207 nan 8.230 nan 0.000 0.434 224 K N -0.636 119.609 120.400 -0.259 0.000 2.437 224 K HA 0.059 4.379 4.320 -0.000 0.000 0.198 224 K C -0.254 176.532 176.600 0.310 0.000 1.024 224 K CA -0.154 56.155 56.287 0.036 0.000 1.148 224 K CB 0.197 32.659 32.500 -0.064 0.000 0.860 224 K HN 0.027 nan 8.250 nan 0.000 0.515 225 F N -0.601 119.306 119.950 -0.072 0.000 3.034 225 F HA -0.328 4.199 4.527 -0.000 0.000 0.286 225 F C 1.046 176.882 175.800 0.059 0.000 0.804 225 F CA 0.594 58.590 58.000 -0.007 0.000 1.161 225 F CB -2.743 36.270 39.000 0.021 0.000 1.317 225 F HN 0.446 nan 8.300 nan 0.000 0.453 226 H N -1.666 117.314 119.070 -0.150 0.000 2.353 226 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 226 H C 0.853 176.065 175.328 -0.194 0.000 1.090 226 H CA 0.808 56.703 56.048 -0.256 0.000 1.327 226 H CB 0.044 29.488 29.762 -0.530 0.000 1.383 226 H HN 0.090 nan 8.280 nan 0.000 0.508 227 F N 1.701 121.732 119.950 0.135 0.000 2.412 227 F HA 0.122 4.649 4.527 -0.000 0.000 0.348 227 F C 1.168 177.032 175.800 0.105 0.000 1.102 227 F CA -0.731 57.329 58.000 0.100 0.000 1.196 227 F CB 0.715 39.736 39.000 0.035 0.000 1.144 227 F HN -0.059 nan 8.300 nan 0.000 0.541 228 T N -2.153 112.612 114.554 0.350 0.000 2.936 228 T HA 0.310 4.660 4.350 -0.000 0.000 0.282 228 T C 1.095 175.972 174.700 0.296 0.000 1.003 228 T CA -0.165 62.085 62.100 0.250 0.000 1.005 228 T CB 1.334 70.319 68.868 0.193 0.000 1.097 228 T HN 0.572 nan 8.240 nan 0.000 0.532 229 S N 0.405 116.226 115.700 0.201 0.000 2.469 229 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 229 S C 1.386 176.144 174.600 0.264 0.000 0.998 229 S CA 0.797 59.107 58.200 0.183 0.000 0.957 229 S CB -0.549 62.713 63.200 0.104 0.000 0.764 229 S HN 0.764 nan 8.310 nan 0.000 0.514 230 N N 0.027 118.853 118.700 0.211 0.000 2.317 230 N HA 0.080 4.820 4.740 -0.000 0.000 0.199 230 N C -0.619 174.838 175.510 -0.088 0.000 1.145 230 N CA 0.104 53.205 53.050 0.085 0.000 0.882 230 N CB 0.569 39.096 38.487 0.066 0.000 1.113 230 N HN 0.612 nan 8.380 nan 0.000 0.486 231 H N 0.695 119.713 119.070 -0.087 0.000 2.762 231 H HA 0.192 4.748 4.556 -0.000 0.000 0.310 231 H C -0.659 174.670 175.328 0.002 0.000 1.004 231 H CA -0.386 55.602 56.048 -0.102 0.000 1.267 231 H CB 0.119 29.907 29.762 0.043 0.000 1.437 231 H HN 0.189 nan 8.280 nan 0.000 0.498 232 H N 4.341 123.644 119.070 0.389 0.000 3.080 232 H HA -0.039 4.517 4.556 -0.000 0.000 0.211 232 H C -0.486 174.879 175.328 0.061 0.000 1.359 232 H CA -0.458 55.690 56.048 0.165 0.000 1.322 232 H CB -1.034 28.557 29.762 -0.286 0.000 2.164 232 H HN 0.563 nan 8.280 nan 0.000 0.526 233 F N 2.576 122.631 119.950 0.176 0.000 2.171 233 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 233 F C 2.303 178.084 175.800 -0.031 0.000 1.090 233 F CA 1.870 59.884 58.000 0.024 0.000 1.293 233 F CB 0.043 39.092 39.000 0.081 0.000 1.013 233 F HN 0.467 nan 8.300 nan 0.000 0.486 234 G N -0.171 108.613 108.800 -0.026 0.000 2.440 234 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.218 234 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.218 234 G C 1.563 176.205 174.900 -0.430 0.000 1.154 234 G CA 0.974 46.031 45.100 -0.071 0.000 0.767 234 G HN 0.483 nan 8.290 nan 0.000 0.552 235 F N 1.149 120.730 119.950 -0.615 0.000 2.163 235 F HA 0.103 4.630 4.527 -0.000 0.000 0.297 235 F C 2.616 177.913 175.800 -0.838 0.000 1.094 235 F CA 1.743 59.262 58.000 -0.802 0.000 1.290 235 F CB -0.067 38.289 39.000 -1.072 0.000 1.017 235 F HN 0.217 nan 8.300 nan 0.000 0.483 236 E N 0.170 119.898 120.200 -0.788 0.000 2.085 236 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 236 E C 2.335 178.030 176.600 -1.507 0.000 0.994 236 E CA 1.043 56.795 56.400 -1.080 0.000 0.801 236 E CB -0.365 28.867 29.700 -0.780 0.000 0.743 236 E HN 0.511 nan 8.360 nan 0.000 0.453 237 A N 1.197 123.119 122.820 -1.497 0.000 1.902 237 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 237 A C 2.348 179.559 177.584 -0.622 0.000 1.181 237 A CA 1.626 53.037 52.037 -1.043 0.000 0.623 237 A CB -0.549 17.949 19.000 -0.837 0.000 0.818 237 A HN 0.309 nan 8.150 nan 0.000 0.443 238 A N -0.223 121.914 122.820 -1.138 0.000 1.933 238 A HA 0.194 4.514 4.320 -0.000 0.000 0.218 238 A C 2.458 179.684 177.584 -0.596 0.000 1.175 238 A CA 1.953 53.250 52.037 -1.233 0.000 0.628 238 A CB -0.863 17.073 19.000 -1.773 0.000 0.814 238 A HN 0.985 nan 8.150 nan 0.000 0.444 239 A N -1.180 121.165 122.820 -0.792 0.000 1.898 239 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 239 A C 1.960 179.494 177.584 -0.085 0.000 1.181 239 A CA 1.373 53.076 52.037 -0.557 0.000 0.620 239 A CB -0.749 17.796 19.000 -0.758 0.000 0.819 239 A HN 0.700 nan 8.150 nan 0.000 0.442 240 W N -1.224 120.016 121.300 -0.100 0.000 2.355 240 W HA -0.132 4.528 4.660 -0.000 0.000 0.309 240 W C 2.200 178.850 176.519 0.218 0.000 1.206 240 W CA 0.817 58.234 57.345 0.120 0.000 1.284 240 W CB -1.603 27.928 29.460 0.117 0.000 1.145 240 W HN 0.552 nan 8.180 nan 0.000 0.502 241 Y N -0.930 119.582 120.300 0.353 0.000 2.224 241 Y HA -0.266 4.284 4.550 -0.000 0.000 0.289 241 Y C 2.590 178.730 175.900 0.399 0.000 1.146 241 Y CA 2.127 60.476 58.100 0.415 0.000 1.182 241 Y CB -0.870 37.838 38.460 0.414 0.000 0.983 241 Y HN -0.024 nan 8.280 nan 0.000 0.524 242 W N 0.072 121.434 121.300 0.103 0.000 2.363 242 W HA -0.248 4.412 4.660 -0.000 0.000 0.296 242 W C 1.893 178.367 176.519 -0.076 0.000 1.212 242 W CA 1.963 59.262 57.345 -0.078 0.000 1.260 242 W CB -0.316 28.991 29.460 -0.256 0.000 1.131 242 W HN 0.252 nan 8.180 nan 0.000 0.530 243 H N -0.733 118.413 119.070 0.127 0.000 2.423 243 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 243 H C 1.924 177.247 175.328 -0.009 0.000 1.075 243 H CA 1.549 57.622 56.048 0.041 0.000 1.342 243 H CB -1.152 28.696 29.762 0.144 0.000 1.395 243 H HN 0.308 nan 8.280 nan 0.000 0.530 244 F N 1.055 121.003 119.950 -0.004 0.000 2.075 244 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 244 F C 2.254 177.927 175.800 -0.212 0.000 1.113 244 F CA 0.986 58.924 58.000 -0.104 0.000 1.218 244 F CB -0.546 38.368 39.000 -0.142 0.000 0.984 244 F HN -0.155 nan 8.300 nan 0.000 0.472 245 V N 1.068 120.559 119.914 -0.705 0.000 2.332 245 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 245 V C 2.187 177.978 176.094 -0.505 0.000 1.055 245 V CA 2.383 64.187 62.300 -0.827 0.000 1.038 245 V CB -0.801 30.536 31.823 -0.810 0.000 0.651 245 V HN 0.500 nan 8.190 nan 0.000 0.450 246 D N -0.110 119.999 120.400 -0.484 0.000 2.117 246 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 246 D C 2.018 178.264 176.300 -0.090 0.000 0.987 246 D CA 1.510 55.339 54.000 -0.285 0.000 0.829 246 D CB -0.109 40.552 40.800 -0.232 0.000 0.961 246 D HN 0.268 nan 8.370 nan 0.000 0.460 247 V N 0.064 119.923 119.914 -0.092 0.000 2.453 247 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 247 V C 2.740 178.853 176.094 0.032 0.000 1.048 247 V CA 1.050 63.361 62.300 0.018 0.000 1.049 247 V CB -0.210 31.658 31.823 0.076 0.000 0.672 247 V HN 0.109 nan 8.190 nan 0.000 0.457 248 V N -0.449 119.321 119.914 -0.241 0.000 2.407 248 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 248 V C 2.107 178.094 176.094 -0.180 0.000 1.055 248 V CA 2.259 64.364 62.300 -0.325 0.000 1.049 248 V CB -0.685 30.662 31.823 -0.794 0.000 0.662 248 V HN 0.798 nan 8.190 nan 0.000 0.455 249 W N 0.548 121.612 121.300 -0.393 0.000 2.355 249 W HA -0.176 4.484 4.660 -0.000 0.000 0.309 249 W C 2.085 178.547 176.519 -0.095 0.000 1.206 249 W CA 1.617 58.695 57.345 -0.446 0.000 1.284 249 W CB -0.295 28.904 29.460 -0.436 0.000 1.145 249 W HN 0.242 nan 8.180 nan 0.000 0.502 250 L N -0.331 120.820 121.223 -0.120 0.000 2.079 250 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 250 L C 2.514 179.282 176.870 -0.170 0.000 1.081 250 L CA 1.544 56.299 54.840 -0.143 0.000 0.752 250 L CB -1.134 40.874 42.059 -0.086 0.000 0.896 250 L HN -0.115 nan 8.230 nan 0.000 0.433 251 F N -0.287 119.573 119.950 -0.151 0.000 2.163 251 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 251 F C 2.310 178.153 175.800 0.071 0.000 1.094 251 F CA 1.131 59.070 58.000 -0.101 0.000 1.290 251 F CB -0.330 38.462 39.000 -0.346 0.000 1.017 251 F HN -0.106 nan 8.300 nan 0.000 0.483 252 L N -1.403 119.930 121.223 0.183 0.000 2.012 252 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 252 L C 2.385 179.146 176.870 -0.181 0.000 1.073 252 L CA 1.554 56.352 54.840 -0.070 0.000 0.748 252 L CB -0.848 40.999 42.059 -0.353 0.000 0.891 252 L HN 0.154 nan 8.230 nan 0.000 0.431 253 Y N 0.273 120.225 120.300 -0.579 0.000 2.097 253 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 253 Y C 2.414 178.342 175.900 0.046 0.000 1.152 253 Y CA 1.860 59.714 58.100 -0.409 0.000 1.136 253 Y CB -0.386 37.681 38.460 -0.654 0.000 0.975 253 Y HN -0.154 nan 8.280 nan 0.000 0.498 254 V N -0.964 118.985 119.914 0.058 0.000 2.358 254 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 254 V C 2.321 178.521 176.094 0.176 0.000 1.047 254 V CA 2.067 64.478 62.300 0.183 0.000 1.035 254 V CB -0.759 31.127 31.823 0.106 0.000 0.658 254 V HN 0.379 nan 8.190 nan 0.000 0.452 255 S N -0.283 115.499 115.700 0.137 0.000 2.327 255 S HA 0.084 4.554 4.470 -0.000 0.000 0.213 255 S C 1.861 176.424 174.600 -0.061 0.000 1.032 255 S CA 1.252 59.534 58.200 0.137 0.000 0.960 255 S CB -0.133 63.147 63.200 0.133 0.000 0.900 255 S HN 0.438 nan 8.310 nan 0.000 0.469 256 I N -0.165 120.143 120.570 -0.436 0.000 2.235 256 I HA -0.100 4.070 4.170 -0.000 0.000 0.241 256 I C 2.015 178.040 176.117 -0.154 0.000 1.085 256 I CA 1.294 62.228 61.300 -0.610 0.000 1.378 256 I CB -0.381 37.087 38.000 -0.886 0.000 1.076 256 I HN 0.256 nan 8.210 nan 0.000 0.415 257 Y N -0.871 119.360 120.300 -0.114 0.000 2.263 257 Y HA -0.216 4.334 4.550 -0.000 0.000 0.292 257 Y C 2.243 178.157 175.900 0.023 0.000 1.130 257 Y CA 1.303 59.387 58.100 -0.027 0.000 1.179 257 Y CB -0.227 38.148 38.460 -0.142 0.000 0.998 257 Y HN 0.265 nan 8.280 nan 0.000 0.532 258 W N -1.034 120.195 121.300 -0.119 0.000 2.916 258 W HA -0.045 4.615 4.660 -0.000 0.000 0.289 258 W C 2.119 178.689 176.519 0.084 0.000 1.036 258 W CA 0.044 57.334 57.345 -0.092 0.000 1.776 258 W CB -1.446 27.869 29.460 -0.241 0.000 1.176 258 W HN 0.193 nan 8.180 nan 0.000 0.534 259 W N 1.516 122.826 121.300 0.016 0.000 2.363 259 W HA -0.007 4.653 4.660 -0.000 0.000 0.296 259 W C 2.122 178.740 176.519 0.165 0.000 1.212 259 W CA 2.740 60.066 57.345 -0.032 0.000 1.260 259 W CB -0.682 28.766 29.460 -0.020 0.000 1.131 259 W HN -0.000 nan 8.180 nan 0.000 0.530 260 G N 0.180 109.235 108.800 0.424 0.000 2.848 260 G HA2 0.034 3.994 3.960 -0.000 0.000 0.208 260 G HA3 0.034 3.994 3.960 -0.000 0.000 0.208 260 G C 0.525 175.660 174.900 0.390 0.000 1.152 260 G CA 0.461 45.855 45.100 0.490 0.000 0.789 260 G HN 0.254 nan 8.290 nan 0.000 0.531 261 S N 0.000 115.801 115.700 0.169 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.258 58.200 0.097 0.000 1.107 261 S CB 0.000 63.281 63.200 0.135 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517