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 2eij_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 0.000 175.313 175.328 -0.025 0.000 0.993 3 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 Q N 1.868 121.389 119.800 -0.465 0.000 2.299 4 Q HA 0.341 4.681 4.340 -0.000 0.000 0.246 4 Q C -0.177 175.449 176.000 -0.623 0.000 0.935 4 Q CA -0.115 55.400 55.803 -0.480 0.000 0.887 4 Q CB 1.553 29.948 28.738 -0.571 0.000 1.223 4 Q HN 0.615 nan 8.270 nan 0.000 0.439 5 T N -1.537 112.789 114.554 -0.380 0.000 3.296 5 T HA 0.233 4.583 4.350 -0.000 0.000 0.285 5 T C -0.607 174.004 174.700 -0.149 0.000 1.014 5 T CA -0.360 61.594 62.100 -0.244 0.000 0.920 5 T CB -0.514 68.295 68.868 -0.098 0.000 1.143 5 T HN 0.824 nan 8.240 nan 0.000 0.522 6 H N -1.419 117.622 119.070 -0.048 0.000 2.737 6 H HA 0.844 5.400 4.556 -0.000 0.000 0.358 6 H C 0.746 176.022 175.328 -0.087 0.000 1.187 6 H CA -0.995 55.042 56.048 -0.019 0.000 1.221 6 H CB 1.246 31.075 29.762 0.112 0.000 1.799 6 H HN -0.010 nan 8.280 nan 0.000 0.568 7 A N 0.471 123.268 122.820 -0.039 0.000 2.307 7 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 7 A C -0.539 176.972 177.584 -0.121 0.000 1.228 7 A CA -0.296 51.645 52.037 -0.160 0.000 0.857 7 A CB -0.940 17.902 19.000 -0.263 0.000 0.897 7 A HN 0.514 nan 8.150 nan 0.000 0.495 8 Y N -0.668 119.915 120.300 0.473 0.000 2.298 8 Y HA 0.294 4.844 4.550 -0.000 0.000 0.329 8 Y C 0.854 176.973 175.900 0.365 0.000 1.293 8 Y CA -0.485 57.793 58.100 0.296 0.000 1.388 8 Y CB 0.294 38.791 38.460 0.061 0.000 1.309 8 Y HN 0.330 nan 8.280 nan 0.000 0.544 9 H N 3.366 122.629 119.070 0.322 0.000 2.594 9 H HA 0.288 4.844 4.556 -0.000 0.000 0.304 9 H C -0.947 174.449 175.328 0.113 0.000 1.068 9 H CA -0.921 55.241 56.048 0.191 0.000 1.308 9 H CB 0.492 30.349 29.762 0.158 0.000 1.409 9 H HN 0.422 nan 8.280 nan 0.000 0.460 10 M N 6.503 126.196 119.600 0.155 0.000 2.069 10 M HA 0.133 4.613 4.480 -0.000 0.000 0.349 10 M C -0.457 175.700 176.300 -0.239 0.000 1.194 10 M CA -0.704 54.578 55.300 -0.030 0.000 1.081 10 M CB 0.961 33.604 32.600 0.071 0.000 1.500 10 M HN 0.273 nan 8.290 nan 0.000 0.438 11 V N 4.306 123.974 119.914 -0.410 0.000 2.614 11 V HA 0.122 4.242 4.120 -0.000 0.000 0.291 11 V C 0.841 176.807 176.094 -0.214 0.000 1.049 11 V CA -0.668 61.374 62.300 -0.430 0.000 1.038 11 V CB 0.298 31.878 31.823 -0.405 0.000 0.980 11 V HN 0.768 nan 8.190 nan 0.000 0.481 12 N N 4.244 122.850 118.700 -0.158 0.000 2.454 12 N HA 0.171 4.911 4.740 -0.000 0.000 0.254 12 N C -2.484 172.927 175.510 -0.166 0.000 1.228 12 N CA -1.020 51.959 53.050 -0.119 0.000 0.900 12 N CB 0.255 38.694 38.487 -0.080 0.000 1.089 12 N HN 0.519 nan 8.380 nan 0.000 0.449 13 P HA -0.038 nan 4.420 nan 0.000 0.262 13 P C -0.913 176.224 177.300 -0.270 0.000 1.182 13 P CA 0.487 63.474 63.100 -0.189 0.000 0.761 13 P CB 0.643 32.253 31.700 -0.149 0.000 0.795 14 S N 3.126 118.617 115.700 -0.349 0.000 2.526 14 S HA 0.558 5.028 4.470 -0.000 0.000 0.293 14 S C -1.788 172.452 174.600 -0.600 0.000 1.092 14 S CA -1.536 56.336 58.200 -0.547 0.000 0.980 14 S CB 1.065 63.911 63.200 -0.589 0.000 1.048 14 S HN 0.287 nan 8.310 nan 0.000 0.483 15 P HA 0.153 nan 4.420 nan 0.000 0.245 15 P C 0.735 177.771 177.300 -0.440 0.000 1.203 15 P CA 0.190 62.884 63.100 -0.676 0.000 0.792 15 P CB 0.000 31.202 31.700 -0.830 0.000 0.997 16 W N 1.094 122.247 121.300 -0.245 0.000 2.363 16 W HA -0.042 4.618 4.660 -0.000 0.000 0.296 16 W C -0.601 175.852 176.519 -0.111 0.000 1.212 16 W CA 0.087 57.305 57.345 -0.212 0.000 1.260 16 W CB -2.245 26.996 29.460 -0.365 0.000 1.131 16 W HN 0.125 nan 8.180 nan 0.000 0.530 17 P HA -0.206 nan 4.420 nan 0.000 0.215 17 P C 1.780 179.149 177.300 0.115 0.000 1.153 17 P CA 1.333 64.493 63.100 0.100 0.000 0.853 17 P CB -0.197 31.469 31.700 -0.056 0.000 0.788 18 L N -0.276 120.966 121.223 0.032 0.000 2.027 18 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 18 L C 2.210 179.132 176.870 0.086 0.000 1.074 18 L CA 2.588 57.450 54.840 0.036 0.000 0.745 18 L CB -1.866 40.182 42.059 -0.018 0.000 0.898 18 L HN 0.052 nan 8.230 nan 0.000 0.433 19 T N -3.640 110.997 114.554 0.138 0.000 2.833 19 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 19 T C 1.938 176.730 174.700 0.154 0.000 1.054 19 T CA 0.910 63.113 62.100 0.172 0.000 1.135 19 T CB -1.345 67.697 68.868 0.291 0.000 0.869 19 T HN 0.398 nan 8.240 nan 0.000 0.466 20 G N 1.262 110.178 108.800 0.194 0.000 2.404 20 G HA2 0.114 4.074 3.960 -0.000 0.000 0.215 20 G HA3 0.114 4.074 3.960 -0.000 0.000 0.215 20 G C 1.932 176.892 174.900 0.100 0.000 1.174 20 G CA 0.732 45.924 45.100 0.153 0.000 0.780 20 G HN 0.721 nan 8.290 nan 0.000 0.537 21 A N 0.603 123.486 122.820 0.105 0.000 1.902 21 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 21 A C 2.433 180.053 177.584 0.060 0.000 1.181 21 A CA 1.256 53.338 52.037 0.074 0.000 0.623 21 A CB -0.410 18.630 19.000 0.068 0.000 0.818 21 A HN 0.348 nan 8.150 nan 0.000 0.443 22 L N 0.394 121.653 121.223 0.061 0.000 2.093 22 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 22 L C 3.002 179.900 176.870 0.048 0.000 1.085 22 L CA 1.518 56.388 54.840 0.050 0.000 0.755 22 L CB -0.532 41.557 42.059 0.049 0.000 0.904 22 L HN 0.626 nan 8.230 nan 0.000 0.435 23 S N 0.178 115.909 115.700 0.052 0.000 2.402 23 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 23 S C 2.147 176.769 174.600 0.036 0.000 1.021 23 S CA 0.795 59.019 58.200 0.039 0.000 0.974 23 S CB -0.301 62.919 63.200 0.035 0.000 0.800 23 S HN 0.338 nan 8.310 nan 0.000 0.484 24 A N 1.796 124.641 122.820 0.041 0.000 1.898 24 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 24 A C 2.224 179.837 177.584 0.048 0.000 1.181 24 A CA 1.469 53.533 52.037 0.044 0.000 0.620 24 A CB -0.849 18.179 19.000 0.046 0.000 0.819 24 A HN 0.567 nan 8.150 nan 0.000 0.442 25 L N -0.156 121.095 121.223 0.047 0.000 2.056 25 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 25 L C 2.196 179.094 176.870 0.047 0.000 1.078 25 L CA 1.638 56.507 54.840 0.048 0.000 0.749 25 L CB -0.419 41.666 42.059 0.043 0.000 0.901 25 L HN 0.389 nan 8.230 nan 0.000 0.433 26 L N -1.424 119.823 121.223 0.039 0.000 2.093 26 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 26 L C 2.546 179.435 176.870 0.031 0.000 1.085 26 L CA 1.468 56.328 54.840 0.034 0.000 0.755 26 L CB -0.515 41.559 42.059 0.026 0.000 0.904 26 L HN 0.346 nan 8.230 nan 0.000 0.435 27 M N -0.506 119.112 119.600 0.030 0.000 2.156 27 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 27 M C 2.478 178.802 176.300 0.040 0.000 1.067 27 M CA 2.189 57.504 55.300 0.025 0.000 1.131 27 M CB -0.578 32.038 32.600 0.028 0.000 1.368 27 M HN 0.410 nan 8.290 nan 0.000 0.416 28 T N -2.218 112.372 114.554 0.060 0.000 2.812 28 T HA -0.023 4.327 4.350 -0.000 0.000 0.264 28 T C 1.900 176.654 174.700 0.091 0.000 1.042 28 T CA 1.566 63.715 62.100 0.081 0.000 1.140 28 T CB -0.512 68.411 68.868 0.091 0.000 0.870 28 T HN 0.208 nan 8.240 nan 0.000 0.445 29 S N 1.627 117.377 115.700 0.084 0.000 2.368 29 S HA 0.047 4.517 4.470 -0.000 0.000 0.225 29 S C 2.458 177.123 174.600 0.108 0.000 1.030 29 S CA 1.134 59.393 58.200 0.098 0.000 0.999 29 S CB -1.164 62.080 63.200 0.073 0.000 0.844 29 S HN 0.763 nan 8.310 nan 0.000 0.459 30 G N 1.642 110.485 108.800 0.072 0.000 2.440 30 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 30 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 30 G C 1.349 176.289 174.900 0.067 0.000 1.154 30 G CA 0.616 45.753 45.100 0.061 0.000 0.767 30 G HN 0.423 nan 8.290 nan 0.000 0.552 31 L N 0.430 121.657 121.223 0.008 0.000 2.083 31 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 31 L C 3.219 179.986 176.870 -0.170 0.000 1.083 31 L CA 1.574 56.317 54.840 -0.161 0.000 0.752 31 L CB -0.660 41.284 42.059 -0.191 0.000 0.899 31 L HN 0.204 nan 8.230 nan 0.000 0.433 32 T N -0.736 113.880 114.554 0.104 0.000 2.708 32 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 32 T C 1.822 176.746 174.700 0.374 0.000 1.037 32 T CA 1.383 63.669 62.100 0.310 0.000 1.146 32 T CB -0.179 68.883 68.868 0.323 0.000 0.865 32 T HN 0.096 nan 8.240 nan 0.000 0.435 33 M N -0.137 119.678 119.600 0.358 0.000 2.159 33 M HA 0.035 4.515 4.480 -0.000 0.000 0.263 33 M C 1.740 178.263 176.300 0.373 0.000 1.063 33 M CA 1.101 56.677 55.300 0.459 0.000 1.110 33 M CB -0.529 32.251 32.600 0.300 0.000 1.374 33 M HN 0.462 nan 8.290 nan 0.000 0.411 34 W N -0.403 120.920 121.300 0.039 0.000 2.407 34 W HA -0.143 4.517 4.660 -0.000 0.000 0.305 34 W C 1.648 178.191 176.519 0.040 0.000 1.196 34 W CA 1.285 58.619 57.345 -0.017 0.000 1.311 34 W CB -0.751 28.615 29.460 -0.156 0.000 1.135 34 W HN 0.173 nan 8.180 nan 0.000 0.514 35 F N -0.596 119.210 119.950 -0.239 0.000 2.234 35 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 35 F C 2.454 177.811 175.800 -0.739 0.000 1.087 35 F CA 1.734 59.374 58.000 -0.600 0.000 1.340 35 F CB -1.130 37.542 39.000 -0.546 0.000 1.031 35 F HN 0.083 nan 8.300 nan 0.000 0.500 36 H N -3.855 115.131 119.070 -0.140 0.000 2.927 36 H HA 0.190 4.746 4.556 -0.000 0.000 0.255 36 H C 0.509 175.402 175.328 -0.725 0.000 0.974 36 H CA 0.393 56.112 56.048 -0.547 0.000 1.199 36 H CB 0.250 29.433 29.762 -0.965 0.000 1.447 36 H HN 0.129 nan 8.280 nan 0.000 0.467 37 F N 0.864 120.925 119.950 0.183 0.000 2.850 37 F HA 0.212 4.739 4.527 -0.000 0.000 0.329 37 F C 0.609 176.479 175.800 0.117 0.000 1.182 37 F CA -0.980 57.100 58.000 0.134 0.000 1.270 37 F CB -0.181 38.895 39.000 0.127 0.000 0.979 37 F HN -0.156 nan 8.300 nan 0.000 0.506 38 N N 1.979 120.783 118.700 0.174 0.000 2.725 38 N HA -0.268 4.472 4.740 -0.000 0.000 0.280 38 N C -0.553 175.098 175.510 0.234 0.000 1.017 38 N CA 0.803 53.959 53.050 0.176 0.000 0.813 38 N CB -0.569 37.987 38.487 0.115 0.000 0.931 38 N HN 0.309 nan 8.380 nan 0.000 0.570 39 S N 0.958 116.837 115.700 0.298 0.000 2.543 39 S HA 0.521 4.991 4.470 -0.000 0.000 0.273 39 S C 0.357 175.090 174.600 0.222 0.000 1.152 39 S CA -0.716 57.621 58.200 0.228 0.000 0.910 39 S CB 0.884 64.194 63.200 0.185 0.000 1.105 39 S HN 0.291 nan 8.310 nan 0.000 0.465 40 M N 2.795 122.453 119.600 0.097 0.000 2.346 40 M HA 0.108 4.588 4.480 -0.000 0.000 0.280 40 M C 1.314 177.590 176.300 -0.040 0.000 1.075 40 M CA -0.015 55.258 55.300 -0.044 0.000 0.989 40 M CB 0.010 32.491 32.600 -0.198 0.000 1.447 40 M HN 0.683 nan 8.290 nan 0.000 0.511 41 T N 1.547 116.109 114.554 0.012 0.000 2.622 41 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 41 T C 1.783 176.483 174.700 -0.000 0.000 1.047 41 T CA 1.343 63.446 62.100 0.005 0.000 1.159 41 T CB -0.215 68.667 68.868 0.023 0.000 0.863 41 T HN 0.354 nan 8.240 nan 0.000 0.422 42 L N 0.207 121.441 121.223 0.019 0.000 2.012 42 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 42 L C 2.519 179.387 176.870 -0.003 0.000 1.073 42 L CA 0.933 55.784 54.840 0.018 0.000 0.748 42 L CB -0.500 41.584 42.059 0.042 0.000 0.891 42 L HN 0.222 nan 8.230 nan 0.000 0.431 43 L N -0.662 120.547 121.223 -0.023 0.000 2.042 43 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 43 L C 2.504 179.327 176.870 -0.078 0.000 1.076 43 L CA 1.924 56.724 54.840 -0.067 0.000 0.749 43 L CB -0.495 41.474 42.059 -0.149 0.000 0.893 43 L HN 0.194 nan 8.230 nan 0.000 0.432 44 M N -0.949 118.601 119.600 -0.083 0.000 2.117 44 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 44 M C 2.412 178.686 176.300 -0.043 0.000 1.065 44 M CA 1.773 57.029 55.300 -0.073 0.000 1.114 44 M CB -1.063 31.497 32.600 -0.068 0.000 1.361 44 M HN 0.291 nan 8.290 nan 0.000 0.408 45 I N -0.434 120.120 120.570 -0.026 0.000 2.202 45 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 45 I C 2.608 178.721 176.117 -0.007 0.000 1.091 45 I CA 1.334 62.627 61.300 -0.012 0.000 1.368 45 I CB -1.024 36.975 38.000 -0.001 0.000 1.058 45 I HN 0.320 nan 8.210 nan 0.000 0.410 46 G N 1.176 109.971 108.800 -0.007 0.000 2.446 46 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 46 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 46 G C 1.723 176.620 174.900 -0.007 0.000 1.168 46 G CA 0.601 45.701 45.100 0.000 0.000 0.771 46 G HN 0.260 nan 8.290 nan 0.000 0.551 47 L N 0.387 121.596 121.223 -0.022 0.000 2.083 47 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 47 L C 3.212 180.070 176.870 -0.020 0.000 1.083 47 L CA 1.551 56.377 54.840 -0.024 0.000 0.752 47 L CB -0.725 41.309 42.059 -0.043 0.000 0.899 47 L HN 0.196 nan 8.230 nan 0.000 0.433 48 T N -1.170 113.371 114.554 -0.022 0.000 2.674 48 T HA -0.181 4.169 4.350 -0.000 0.000 0.265 48 T C 1.932 176.624 174.700 -0.014 0.000 1.039 48 T CA 2.015 64.103 62.100 -0.021 0.000 1.150 48 T CB -0.429 68.426 68.868 -0.021 0.000 0.864 48 T HN 0.557 nan 8.240 nan 0.000 0.427 49 T N 0.657 115.210 114.554 -0.002 0.000 2.915 49 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 49 T C 1.844 176.545 174.700 0.002 0.000 1.071 49 T CA 1.487 63.593 62.100 0.010 0.000 1.132 49 T CB -0.542 68.344 68.868 0.029 0.000 0.878 49 T HN 0.345 nan 8.240 nan 0.000 0.479 50 N N 0.864 119.561 118.700 -0.004 0.000 2.106 50 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 50 N C 2.006 177.493 175.510 -0.038 0.000 1.029 50 N CA 1.398 54.437 53.050 -0.018 0.000 0.848 50 N CB -0.335 38.145 38.487 -0.011 0.000 1.007 50 N HN 0.191 nan 8.380 nan 0.000 0.423 51 M N 0.193 119.780 119.600 -0.022 0.000 2.117 51 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 51 M C 2.095 178.386 176.300 -0.014 0.000 1.065 51 M CA 1.110 56.403 55.300 -0.011 0.000 1.114 51 M CB -1.239 31.354 32.600 -0.010 0.000 1.361 51 M HN 0.257 nan 8.290 nan 0.000 0.408 52 L N -0.582 120.621 121.223 -0.033 0.000 2.046 52 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 52 L C 2.497 179.279 176.870 -0.146 0.000 1.077 52 L CA 1.352 56.162 54.840 -0.051 0.000 0.747 52 L CB -1.032 41.001 42.059 -0.042 0.000 0.896 52 L HN 0.318 nan 8.230 nan 0.000 0.432 53 T N -0.390 114.081 114.554 -0.139 0.000 2.674 53 T HA -0.216 4.134 4.350 -0.000 0.000 0.265 53 T C 1.943 176.467 174.700 -0.293 0.000 1.039 53 T CA 1.497 63.479 62.100 -0.197 0.000 1.150 53 T CB -0.187 68.676 68.868 -0.008 0.000 0.864 53 T HN 0.215 nan 8.240 nan 0.000 0.427 54 M N -0.215 119.215 119.600 -0.283 0.000 2.080 54 M HA -0.109 4.371 4.480 -0.000 0.000 0.260 54 M C 2.240 178.388 176.300 -0.253 0.000 1.068 54 M CA 1.786 56.784 55.300 -0.503 0.000 1.109 54 M CB -0.526 31.878 32.600 -0.326 0.000 1.342 54 M HN 0.287 nan 8.290 nan 0.000 0.405 55 Y N 1.352 121.554 120.300 -0.162 0.000 2.097 55 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 55 Y C 2.323 178.133 175.900 -0.150 0.000 1.152 55 Y CA 2.046 60.101 58.100 -0.074 0.000 1.136 55 Y CB -0.493 37.915 38.460 -0.087 0.000 0.975 55 Y HN 0.247 nan 8.280 nan 0.000 0.498 56 Q N -1.159 118.338 119.800 -0.505 0.000 2.119 56 Q HA -0.221 4.119 4.340 -0.000 0.000 0.201 56 Q C 2.113 177.723 176.000 -0.650 0.000 0.972 56 Q CA 1.412 56.757 55.803 -0.764 0.000 0.847 56 Q CB -0.603 27.376 28.738 -1.265 0.000 0.903 56 Q HN 0.662 nan 8.270 nan 0.000 0.433 57 W N 0.298 121.083 121.300 -0.859 0.000 2.354 57 W HA -0.207 4.453 4.660 -0.000 0.000 0.315 57 W C 1.279 177.647 176.519 -0.251 0.000 1.206 57 W CA 1.130 58.181 57.345 -0.490 0.000 1.290 57 W CB -0.517 28.592 29.460 -0.585 0.000 1.152 57 W HN 0.305 nan 8.180 nan 0.000 0.489 58 W N 0.814 122.171 121.300 0.094 0.000 2.467 58 W HA -0.064 4.596 4.660 -0.000 0.000 0.275 58 W C 2.494 178.975 176.519 -0.064 0.000 1.239 58 W CA 1.181 58.530 57.345 0.007 0.000 1.266 58 W CB -1.272 28.116 29.460 -0.119 0.000 1.112 58 W HN 0.043 nan 8.180 nan 0.000 0.576 59 R N 0.992 121.472 120.500 -0.033 0.000 2.073 59 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 59 R C 1.494 177.802 176.300 0.013 0.000 1.134 59 R CA 2.160 58.178 56.100 -0.137 0.000 0.952 59 R CB -0.456 29.585 30.300 -0.431 0.000 0.850 59 R HN -0.068 nan 8.270 nan 0.000 0.433 60 D N 0.054 120.495 120.400 0.068 0.000 2.144 60 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 60 D C 1.940 178.337 176.300 0.163 0.000 0.984 60 D CA 0.970 55.053 54.000 0.139 0.000 0.834 60 D CB -0.078 40.837 40.800 0.191 0.000 0.955 60 D HN 0.103 nan 8.370 nan 0.000 0.465 61 V N 0.950 121.007 119.914 0.237 0.000 2.515 61 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 61 V C 2.401 178.545 176.094 0.083 0.000 1.058 61 V CA 0.983 63.449 62.300 0.276 0.000 1.064 61 V CB -0.275 31.814 31.823 0.444 0.000 0.675 61 V HN 0.198 nan 8.190 nan 0.000 0.461 62 I N -0.486 120.089 120.570 0.008 0.000 2.252 62 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 62 I C 2.723 178.567 176.117 -0.455 0.000 1.102 62 I CA 1.411 62.581 61.300 -0.217 0.000 1.385 62 I CB -0.381 37.519 38.000 -0.167 0.000 1.064 62 I HN 0.194 nan 8.210 nan 0.000 0.414 63 R N 0.785 121.158 120.500 -0.211 0.000 2.091 63 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 63 R C 2.120 178.411 176.300 -0.015 0.000 1.136 63 R CA 1.547 57.624 56.100 -0.038 0.000 0.959 63 R CB -0.325 30.087 30.300 0.188 0.000 0.856 63 R HN 0.431 nan 8.270 nan 0.000 0.437 64 E N -0.025 120.189 120.200 0.024 0.000 2.204 64 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 64 E C 1.939 178.481 176.600 -0.097 0.000 0.989 64 E CA 1.517 57.979 56.400 0.104 0.000 0.824 64 E CB 0.161 30.002 29.700 0.234 0.000 0.756 64 E HN 0.385 nan 8.360 nan 0.000 0.477 65 S N -0.421 115.057 115.700 -0.369 0.000 2.431 65 S HA -0.002 4.468 4.470 -0.000 0.000 0.210 65 S C 2.177 176.516 174.600 -0.434 0.000 1.013 65 S CA 0.622 58.457 58.200 -0.608 0.000 0.920 65 S CB -0.442 62.139 63.200 -1.032 0.000 0.882 65 S HN 0.002 nan 8.310 nan 0.000 0.567 66 T N 2.006 116.239 114.554 -0.535 0.000 2.708 66 T HA 0.090 4.440 4.350 -0.000 0.000 0.266 66 T C 1.395 175.919 174.700 -0.293 0.000 1.037 66 T CA 1.626 63.398 62.100 -0.547 0.000 1.146 66 T CB -0.585 67.715 68.868 -0.947 0.000 0.865 66 T HN 0.466 nan 8.240 nan 0.000 0.435 67 F N 0.776 120.607 119.950 -0.198 0.000 2.317 67 F HA 0.132 4.659 4.527 -0.000 0.000 0.293 67 F C 2.655 178.388 175.800 -0.112 0.000 1.085 67 F CA 0.122 58.039 58.000 -0.139 0.000 1.390 67 F CB -0.031 38.906 39.000 -0.105 0.000 1.077 67 F HN 0.077 nan 8.300 nan 0.000 0.517 68 Q N -0.084 119.741 119.800 0.042 0.000 2.352 68 Q HA 0.214 4.554 4.340 -0.000 0.000 0.212 68 Q C 1.311 177.150 176.000 -0.268 0.000 0.888 68 Q CA 0.465 56.232 55.803 -0.060 0.000 0.934 68 Q CB 1.103 29.875 28.738 0.057 0.000 1.093 68 Q HN 0.448 nan 8.270 nan 0.000 0.523 69 G N 1.229 109.898 108.800 -0.218 0.000 2.176 69 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 69 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 69 G C 0.332 175.088 174.900 -0.241 0.000 1.024 69 G CA 0.355 45.330 45.100 -0.209 0.000 0.755 69 G HN 0.450 nan 8.290 nan 0.000 0.507 70 H N -0.340 118.661 119.070 -0.115 0.000 2.547 70 H HA 0.033 4.589 4.556 -0.000 0.000 0.272 70 H C 0.844 176.223 175.328 0.086 0.000 0.989 70 H CA 0.760 56.722 56.048 -0.142 0.000 1.214 70 H CB 0.261 29.658 29.762 -0.608 0.000 1.389 70 H HN 0.718 nan 8.280 nan 0.000 0.577 71 H N 2.084 121.186 119.070 0.053 0.000 2.982 71 H HA 0.081 4.637 4.556 -0.000 0.000 0.261 71 H C 0.614 176.032 175.328 0.151 0.000 1.603 71 H CA -0.471 55.662 56.048 0.141 0.000 1.398 71 H CB 0.246 30.156 29.762 0.247 0.000 1.693 71 H HN 0.221 nan 8.280 nan 0.000 0.535 72 T N -0.386 114.263 114.554 0.159 0.000 2.754 72 T HA 0.038 4.388 4.350 -0.000 0.000 0.286 72 T C -1.498 173.203 174.700 0.002 0.000 0.997 72 T CA -1.817 60.319 62.100 0.060 0.000 0.982 72 T CB 1.149 70.014 68.868 -0.004 0.000 1.027 72 T HN 0.138 nan 8.240 nan 0.000 0.529 73 P HA -0.040 nan 4.420 nan 0.000 0.218 73 P C 1.582 178.844 177.300 -0.064 0.000 1.148 73 P CA 1.439 64.494 63.100 -0.075 0.000 0.822 73 P CB -0.309 31.355 31.700 -0.059 0.000 0.784 74 A N -0.818 121.959 122.820 -0.072 0.000 1.898 74 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 74 A C 2.297 179.916 177.584 0.059 0.000 1.181 74 A CA 1.582 53.596 52.037 -0.038 0.000 0.620 74 A CB -1.572 17.256 19.000 -0.286 0.000 0.819 74 A HN 0.030 nan 8.150 nan 0.000 0.442 75 V N -0.154 119.771 119.914 0.018 0.000 2.427 75 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 75 V C 2.659 178.680 176.094 -0.122 0.000 1.051 75 V CA 2.181 64.497 62.300 0.027 0.000 1.048 75 V CB -0.704 31.126 31.823 0.012 0.000 0.666 75 V HN 0.726 nan 8.190 nan 0.000 0.456 76 Q N -0.345 119.366 119.800 -0.149 0.000 2.119 76 Q HA -0.206 4.134 4.340 -0.000 0.000 0.201 76 Q C 2.438 178.248 176.000 -0.317 0.000 0.972 76 Q CA 1.257 56.902 55.803 -0.263 0.000 0.847 76 Q CB -0.031 28.570 28.738 -0.228 0.000 0.903 76 Q HN 0.410 nan 8.270 nan 0.000 0.433 77 K N -0.347 119.955 120.400 -0.164 0.000 2.097 77 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 77 K C 1.897 178.448 176.600 -0.082 0.000 1.049 77 K CA 1.318 57.520 56.287 -0.142 0.000 0.933 77 K CB -0.406 32.086 32.500 -0.012 0.000 0.717 77 K HN 0.360 nan 8.250 nan 0.000 0.442 78 G N 1.204 110.033 108.800 0.049 0.000 2.418 78 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 78 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 78 G C 1.661 176.591 174.900 0.050 0.000 1.158 78 G CA 0.442 45.636 45.100 0.157 0.000 0.771 78 G HN 0.217 nan 8.290 nan 0.000 0.545 79 L N -0.163 120.966 121.223 -0.157 0.000 2.131 79 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 79 L C 3.162 179.846 176.870 -0.310 0.000 1.092 79 L CA 0.850 55.535 54.840 -0.258 0.000 0.759 79 L CB -0.254 41.516 42.059 -0.483 0.000 0.903 79 L HN 0.160 nan 8.230 nan 0.000 0.435 80 R N -1.189 119.045 120.500 -0.442 0.000 2.073 80 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 80 R C 2.310 178.736 176.300 0.209 0.000 1.134 80 R CA 1.590 57.679 56.100 -0.018 0.000 0.952 80 R CB -0.521 29.740 30.300 -0.065 0.000 0.850 80 R HN 0.231 nan 8.270 nan 0.000 0.433 81 Y N 0.282 120.666 120.300 0.139 0.000 2.181 81 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 81 Y C 2.619 178.618 175.900 0.164 0.000 1.146 81 Y CA 1.389 59.567 58.100 0.130 0.000 1.164 81 Y CB -0.998 37.506 38.460 0.073 0.000 0.982 81 Y HN 0.178 nan 8.280 nan 0.000 0.515 82 G N -0.663 108.326 108.800 0.315 0.000 2.440 82 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 82 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 82 G C 1.697 176.800 174.900 0.337 0.000 1.154 82 G CA 1.255 46.516 45.100 0.268 0.000 0.767 82 G HN 0.309 nan 8.290 nan 0.000 0.552 83 M N 0.364 120.223 119.600 0.431 0.000 2.156 83 M HA 0.209 4.689 4.480 -0.000 0.000 0.264 83 M C 2.339 178.948 176.300 0.514 0.000 1.067 83 M CA 1.038 56.662 55.300 0.539 0.000 1.131 83 M CB -0.355 32.675 32.600 0.718 0.000 1.368 83 M HN 0.228 nan 8.290 nan 0.000 0.416 84 I N -0.530 120.302 120.570 0.436 0.000 2.163 84 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 84 I C 2.074 178.305 176.117 0.191 0.000 1.085 84 I CA 1.306 62.745 61.300 0.231 0.000 1.347 84 I CB -0.486 37.587 38.000 0.122 0.000 1.044 84 I HN 0.297 nan 8.210 nan 0.000 0.408 85 L N -0.558 120.801 121.223 0.228 0.000 2.046 85 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 85 L C 2.550 179.531 176.870 0.184 0.000 1.077 85 L CA 1.260 56.205 54.840 0.175 0.000 0.747 85 L CB -0.670 41.494 42.059 0.176 0.000 0.896 85 L HN 0.203 nan 8.230 nan 0.000 0.432 86 F N 0.947 120.964 119.950 0.112 0.000 2.102 86 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 86 F C 2.287 178.114 175.800 0.045 0.000 1.105 86 F CA 1.457 59.511 58.000 0.091 0.000 1.239 86 F CB -0.222 38.850 39.000 0.120 0.000 0.991 86 F HN -0.118 nan 8.300 nan 0.000 0.474 87 I N 0.068 120.621 120.570 -0.029 0.000 2.286 87 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 87 I C 2.416 178.337 176.117 -0.326 0.000 1.115 87 I CA 1.407 62.514 61.300 -0.322 0.000 1.392 87 I CB -0.491 37.437 38.000 -0.119 0.000 1.065 87 I HN 0.177 nan 8.210 nan 0.000 0.418 88 I N 0.589 121.086 120.570 -0.122 0.000 2.208 88 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 88 I C 2.797 178.873 176.117 -0.068 0.000 1.097 88 I CA 1.844 63.104 61.300 -0.067 0.000 1.363 88 I CB -0.403 37.592 38.000 -0.008 0.000 1.051 88 I HN 0.343 nan 8.210 nan 0.000 0.413 89 S N 0.328 115.970 115.700 -0.097 0.000 2.399 89 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 89 S C 1.798 176.357 174.600 -0.068 0.000 1.022 89 S CA 0.986 59.144 58.200 -0.071 0.000 0.983 89 S CB -0.351 62.804 63.200 -0.076 0.000 0.803 89 S HN 0.431 nan 8.310 nan 0.000 0.480 90 E N 0.912 120.987 120.200 -0.208 0.000 2.152 90 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 90 E C 2.297 179.093 176.600 0.327 0.000 0.983 90 E CA 0.970 57.357 56.400 -0.022 0.000 0.818 90 E CB -0.401 29.104 29.700 -0.326 0.000 0.758 90 E HN 0.481 nan 8.360 nan 0.000 0.467 91 V N 1.840 121.856 119.914 0.169 0.000 2.358 91 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 91 V C 2.404 178.649 176.094 0.252 0.000 1.047 91 V CA 1.121 63.597 62.300 0.294 0.000 1.035 91 V CB -0.355 31.538 31.823 0.118 0.000 0.658 91 V HN 0.258 nan 8.190 nan 0.000 0.452 92 L N -1.139 120.182 121.223 0.164 0.000 2.141 92 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 92 L C 2.303 179.289 176.870 0.194 0.000 1.094 92 L CA 2.025 56.951 54.840 0.144 0.000 0.763 92 L CB -1.196 40.919 42.059 0.093 0.000 0.908 92 L HN 0.402 nan 8.230 nan 0.000 0.437 93 F N 0.334 120.314 119.950 0.049 0.000 2.102 93 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 93 F C 2.364 178.168 175.800 0.005 0.000 1.105 93 F CA 1.405 59.377 58.000 -0.045 0.000 1.239 93 F CB -0.585 38.353 39.000 -0.102 0.000 0.991 93 F HN -0.074 nan 8.300 nan 0.000 0.474 94 F N 0.255 120.347 119.950 0.237 0.000 2.216 94 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 94 F C 2.512 178.526 175.800 0.356 0.000 1.085 94 F CA 1.802 59.983 58.000 0.302 0.000 1.326 94 F CB -1.104 38.111 39.000 0.358 0.000 1.027 94 F HN -0.126 nan 8.300 nan 0.000 0.497 95 T N -0.627 114.151 114.554 0.373 0.000 2.699 95 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 95 T C 2.319 177.185 174.700 0.276 0.000 1.036 95 T CA 1.460 63.735 62.100 0.292 0.000 1.147 95 T CB -0.961 68.000 68.868 0.155 0.000 0.862 95 T HN 0.471 nan 8.240 nan 0.000 0.446 96 G N 0.203 109.026 108.800 0.038 0.000 2.422 96 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 96 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 96 G C 1.195 175.951 174.900 -0.241 0.000 1.146 96 G CA 0.375 45.378 45.100 -0.161 0.000 0.769 96 G HN 0.462 nan 8.290 nan 0.000 0.547 97 F N -0.235 119.685 119.950 -0.051 0.000 2.206 97 F HA 0.227 4.754 4.527 -0.000 0.000 0.298 97 F C 2.222 178.021 175.800 -0.002 0.000 1.090 97 F CA 0.281 58.226 58.000 -0.092 0.000 1.323 97 F CB -0.452 38.410 39.000 -0.229 0.000 1.028 97 F HN 0.057 nan 8.300 nan 0.000 0.492 98 F N -1.581 118.560 119.950 0.319 0.000 2.259 98 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 98 F C 2.241 178.306 175.800 0.441 0.000 1.088 98 F CA 0.946 59.153 58.000 0.345 0.000 1.358 98 F CB -0.682 38.494 39.000 0.293 0.000 1.040 98 F HN 0.054 nan 8.300 nan 0.000 0.505 99 W N 1.228 122.705 121.300 0.295 0.000 2.379 99 W HA -0.132 4.528 4.660 -0.000 0.000 0.307 99 W C 2.356 178.958 176.519 0.139 0.000 1.200 99 W CA 1.806 59.263 57.345 0.185 0.000 1.297 99 W CB -1.029 28.466 29.460 0.059 0.000 1.140 99 W HN -0.011 nan 8.180 nan 0.000 0.507 100 A N 0.080 123.074 122.820 0.291 0.000 1.908 100 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 100 A C 2.044 179.725 177.584 0.162 0.000 1.181 100 A CA 1.772 53.889 52.037 0.132 0.000 0.627 100 A CB -1.599 17.434 19.000 0.055 0.000 0.818 100 A HN 0.337 nan 8.150 nan 0.000 0.445 101 F N -0.657 119.311 119.950 0.029 0.000 2.075 101 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 101 F C 2.124 177.791 175.800 -0.221 0.000 1.113 101 F CA 1.767 59.673 58.000 -0.157 0.000 1.218 101 F CB -0.604 38.202 39.000 -0.324 0.000 0.984 101 F HN 0.314 nan 8.300 nan 0.000 0.472 102 Y N -1.046 119.147 120.300 -0.178 0.000 2.293 102 Y HA -0.228 4.322 4.550 -0.000 0.000 0.291 102 Y C 2.660 178.429 175.900 -0.218 0.000 1.137 102 Y CA 1.682 59.602 58.100 -0.301 0.000 1.202 102 Y CB -0.719 37.683 38.460 -0.096 0.000 0.990 102 Y HN 0.271 nan 8.280 nan 0.000 0.537 103 H N -0.698 118.402 119.070 0.049 0.000 2.353 103 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 103 H C 2.210 177.482 175.328 -0.092 0.000 1.090 103 H CA 2.039 58.118 56.048 0.051 0.000 1.327 103 H CB -0.013 29.833 29.762 0.141 0.000 1.383 103 H HN 0.092 nan 8.280 nan 0.000 0.508 104 S N -0.684 114.945 115.700 -0.119 0.000 2.371 104 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 104 S C 2.338 176.634 174.600 -0.507 0.000 1.029 104 S CA 1.028 59.106 58.200 -0.202 0.000 0.978 104 S CB -0.262 62.867 63.200 -0.118 0.000 0.833 104 S HN 0.700 nan 8.310 nan 0.000 0.466 105 S N 1.817 116.894 115.700 -1.037 0.000 2.414 105 S HA 0.154 4.624 4.470 -0.000 0.000 0.227 105 S C 1.731 176.005 174.600 -0.543 0.000 1.022 105 S CA 0.441 57.784 58.200 -1.429 0.000 0.958 105 S CB -0.577 61.225 63.200 -2.331 0.000 0.797 105 S HN 0.385 nan 8.310 nan 0.000 0.493 106 L N 0.764 121.822 121.223 -0.275 0.000 2.313 106 L HA 0.254 4.594 4.340 -0.000 0.000 0.214 106 L C 1.321 178.136 176.870 -0.090 0.000 1.119 106 L CA 0.785 55.586 54.840 -0.065 0.000 0.809 106 L CB -0.274 41.773 42.059 -0.021 0.000 0.933 106 L HN 0.487 nan 8.230 nan 0.000 0.449 107 A N 0.040 122.772 122.820 -0.146 0.000 3.317 107 A HA 0.486 4.806 4.320 -0.000 0.000 0.307 107 A C -2.505 175.042 177.584 -0.061 0.000 1.003 107 A CA -0.981 50.994 52.037 -0.104 0.000 0.882 107 A CB -0.206 18.700 19.000 -0.158 0.000 1.136 107 A HN -0.109 nan 8.150 nan 0.000 0.488 108 P HA 0.193 nan 4.420 nan 0.000 0.267 108 P C 0.746 178.080 177.300 0.056 0.000 1.209 108 P CA 0.529 63.685 63.100 0.094 0.000 0.763 108 P CB 0.756 32.554 31.700 0.163 0.000 0.816 109 T N 1.257 115.850 114.554 0.065 0.000 2.828 109 T HA 0.229 4.579 4.350 -0.000 0.000 0.290 109 T C -1.780 172.940 174.700 0.033 0.000 1.019 109 T CA -1.724 60.401 62.100 0.042 0.000 1.031 109 T CB 0.230 69.127 68.868 0.048 0.000 1.001 109 T HN 0.110 nan 8.240 nan 0.000 0.531 110 P HA -0.057 nan 4.420 nan 0.000 0.218 110 P C 1.132 178.436 177.300 0.006 0.000 1.148 110 P CA 0.956 64.062 63.100 0.009 0.000 0.822 110 P CB -0.009 31.695 31.700 0.006 0.000 0.784 111 E N -0.913 119.295 120.200 0.012 0.000 2.265 111 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 111 E C 1.552 178.149 176.600 -0.005 0.000 0.996 111 E CA 0.815 57.218 56.400 0.005 0.000 0.832 111 E CB -0.713 28.995 29.700 0.013 0.000 0.756 111 E HN 0.297 nan 8.360 nan 0.000 0.491 112 L N -1.505 119.720 121.223 0.003 0.000 2.567 112 L HA 0.264 4.604 4.340 -0.000 0.000 0.225 112 L C 1.230 178.073 176.870 -0.046 0.000 1.119 112 L CA 0.368 55.194 54.840 -0.023 0.000 0.871 112 L CB 0.151 42.222 42.059 0.021 0.000 1.036 112 L HN 0.327 nan 8.230 nan 0.000 0.459 113 G N -0.501 108.283 108.800 -0.026 0.000 2.148 113 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.203 113 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.203 113 G C 0.850 175.741 174.900 -0.016 0.000 0.993 113 G CA -0.099 44.983 45.100 -0.032 0.000 0.661 113 G HN 0.545 nan 8.290 nan 0.000 0.518 114 G N -1.385 107.417 108.800 0.004 0.000 2.225 114 G HA2 0.044 4.004 3.960 -0.000 0.000 0.267 114 G HA3 0.044 4.004 3.960 -0.000 0.000 0.267 114 G C 1.069 175.983 174.900 0.022 0.000 1.024 114 G CA 1.422 46.531 45.100 0.015 0.000 0.784 114 G HN 2.474 nan 8.290 nan 0.000 0.507 115 C N -3.205 116.113 119.300 0.030 0.000 3.241 115 C HA 0.905 5.365 4.460 -0.000 0.000 0.312 115 C C -0.461 174.590 174.990 0.102 0.000 1.350 115 C CA -1.724 57.318 59.018 0.038 0.000 1.415 115 C CB 2.050 29.778 27.740 -0.021 0.000 1.770 115 C HN 0.838 nan 8.230 nan 0.000 0.466 116 W N 2.861 124.090 121.300 -0.117 0.000 2.900 116 W HA 0.552 5.212 4.660 -0.000 0.000 0.336 116 W C -2.529 173.891 176.519 -0.165 0.000 1.064 116 W CA -1.503 55.763 57.345 -0.132 0.000 1.237 116 W CB 1.960 31.333 29.460 -0.145 0.000 1.391 116 W HN 0.838 nan 8.180 nan 0.000 0.468 117 P HA 0.230 nan 4.420 nan 0.000 0.272 117 P C -2.572 174.314 177.300 -0.690 0.000 1.230 117 P CA -0.897 61.576 63.100 -1.045 0.000 0.788 117 P CB 0.116 31.248 31.700 -0.947 0.000 0.949 118 P HA 0.032 nan 4.420 nan 0.000 0.269 118 P C -0.070 176.993 177.300 -0.395 0.000 1.217 118 P CA 0.299 63.136 63.100 -0.440 0.000 0.783 118 P CB -0.022 31.426 31.700 -0.420 0.000 0.898 119 T N 1.612 116.013 114.554 -0.255 0.000 2.928 119 T HA 0.315 4.665 4.350 -0.000 0.000 0.305 119 T C 1.396 175.933 174.700 -0.272 0.000 1.035 119 T CA 1.555 63.522 62.100 -0.222 0.000 1.145 119 T CB -0.441 68.346 68.868 -0.135 0.000 0.963 119 T HN 0.825 nan 8.240 nan 0.000 0.545 120 G N 2.639 111.250 108.800 -0.315 0.000 2.176 120 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.253 120 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.253 120 G C 0.118 174.660 174.900 -0.595 0.000 0.979 120 G CA -0.494 44.397 45.100 -0.349 0.000 0.641 120 G HN 0.630 nan 8.290 nan 0.000 0.530 121 I N 2.099 122.221 120.570 -0.745 0.000 2.354 121 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 121 I C -0.358 175.182 176.117 -0.961 0.000 0.989 121 I CA -0.719 60.065 61.300 -0.859 0.000 1.188 121 I CB 1.216 38.568 38.000 -1.080 0.000 1.342 121 I HN 0.064 nan 8.210 nan 0.000 0.457 122 H N 6.264 125.158 119.070 -0.295 0.000 2.683 122 H HA 0.367 4.923 4.556 -0.000 0.000 0.270 122 H C -2.254 172.994 175.328 -0.134 0.000 1.201 122 H CA -2.018 53.920 56.048 -0.183 0.000 1.277 122 H CB 0.664 30.380 29.762 -0.076 0.000 1.400 122 H HN 0.251 nan 8.280 nan 0.000 0.504 123 P HA -0.005 nan 4.420 nan 0.000 0.269 123 P C 0.545 177.934 177.300 0.148 0.000 1.217 123 P CA -0.269 62.778 63.100 -0.089 0.000 0.783 123 P CB 1.043 32.688 31.700 -0.091 0.000 0.898 124 L N 1.443 122.826 121.223 0.266 0.000 2.464 124 L HA 0.169 4.509 4.340 -0.000 0.000 0.264 124 L C 1.089 178.101 176.870 0.237 0.000 1.199 124 L CA -0.351 54.658 54.840 0.282 0.000 0.818 124 L CB -0.059 42.236 42.059 0.393 0.000 1.102 124 L HN 0.399 nan 8.230 nan 0.000 0.473 125 N N 2.870 121.687 118.700 0.194 0.000 2.411 125 N HA 0.114 4.854 4.740 -0.000 0.000 0.259 125 N C -1.647 173.974 175.510 0.185 0.000 1.103 125 N CA -1.918 51.224 53.050 0.154 0.000 0.954 125 N CB 1.173 39.724 38.487 0.107 0.000 1.085 125 N HN 0.300 nan 8.380 nan 0.000 0.485 126 P HA -0.110 nan 4.420 nan 0.000 0.225 126 P C 0.950 178.343 177.300 0.155 0.000 1.148 126 P CA 0.491 63.692 63.100 0.169 0.000 0.779 126 P CB 0.501 32.197 31.700 -0.006 0.000 0.780 127 L N -0.636 120.632 121.223 0.076 0.000 2.591 127 L HA 0.173 4.513 4.340 -0.000 0.000 0.228 127 L C 1.750 178.648 176.870 0.047 0.000 1.133 127 L CA 0.813 55.674 54.840 0.035 0.000 0.880 127 L CB -1.192 40.871 42.059 0.006 0.000 1.033 127 L HN 0.045 nan 8.230 nan 0.000 0.450 128 E N -1.074 119.173 120.200 0.078 0.000 3.536 128 E HA 0.083 4.433 4.350 -0.000 0.000 0.381 128 E C 1.719 178.348 176.600 0.049 0.000 0.471 128 E CA -0.081 56.356 56.400 0.061 0.000 2.090 128 E CB 0.204 29.948 29.700 0.073 0.000 2.208 128 E HN -0.151 nan 8.360 nan 0.000 0.475 129 V N 1.946 121.893 119.914 0.054 0.000 2.392 129 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 129 V C -1.144 174.947 176.094 -0.004 0.000 1.059 129 V CA 1.979 64.280 62.300 0.002 0.000 1.051 129 V CB -1.454 30.370 31.823 0.002 0.000 0.658 129 V HN 0.334 nan 8.190 nan 0.000 0.455 130 P HA -0.147 nan 4.420 nan 0.000 0.216 130 P C 1.884 179.238 177.300 0.089 0.000 1.150 130 P CA 1.147 64.326 63.100 0.131 0.000 0.837 130 P CB -0.019 31.796 31.700 0.191 0.000 0.786 131 L N -1.020 120.225 121.223 0.037 0.000 2.072 131 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 131 L C 2.059 178.851 176.870 -0.130 0.000 1.079 131 L CA 1.532 56.292 54.840 -0.133 0.000 0.752 131 L CB -1.494 40.532 42.059 -0.054 0.000 0.906 131 L HN -0.127 nan 8.230 nan 0.000 0.436 132 L N 0.026 121.195 121.223 -0.091 0.000 2.012 132 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 132 L C 2.234 179.000 176.870 -0.172 0.000 1.073 132 L CA 1.804 56.576 54.840 -0.114 0.000 0.748 132 L CB -1.168 40.817 42.059 -0.123 0.000 0.891 132 L HN 0.344 nan 8.230 nan 0.000 0.431 133 N N -0.771 117.791 118.700 -0.229 0.000 2.149 133 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 133 N C 1.690 177.066 175.510 -0.223 0.000 1.019 133 N CA 1.900 54.756 53.050 -0.323 0.000 0.857 133 N CB -0.498 37.624 38.487 -0.610 0.000 0.997 133 N HN 0.477 nan 8.380 nan 0.000 0.426 134 T N 0.290 114.799 114.554 -0.075 0.000 2.777 134 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 134 T C 2.199 176.865 174.700 -0.055 0.000 1.040 134 T CA 1.609 63.718 62.100 0.015 0.000 1.141 134 T CB -0.326 68.401 68.868 -0.234 0.000 0.868 134 T HN 0.465 nan 8.240 nan 0.000 0.444 135 S N 1.206 116.860 115.700 -0.076 0.000 2.402 135 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 135 S C 2.165 176.768 174.600 0.005 0.000 1.021 135 S CA 0.790 58.972 58.200 -0.031 0.000 0.974 135 S CB -0.860 62.325 63.200 -0.024 0.000 0.800 135 S HN 0.277 nan 8.310 nan 0.000 0.484 136 V N 2.034 121.942 119.914 -0.010 0.000 2.295 136 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 136 V C 2.603 178.732 176.094 0.057 0.000 1.049 136 V CA 1.809 64.137 62.300 0.047 0.000 1.024 136 V CB -0.724 31.102 31.823 0.006 0.000 0.648 136 V HN 0.486 nan 8.190 nan 0.000 0.447 137 L N -1.007 120.196 121.223 -0.034 0.000 2.072 137 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 137 L C 2.394 179.278 176.870 0.024 0.000 1.079 137 L CA 1.293 56.088 54.840 -0.075 0.000 0.752 137 L CB -0.444 41.423 42.059 -0.321 0.000 0.906 137 L HN 0.308 nan 8.230 nan 0.000 0.436 138 L N -0.254 120.987 121.223 0.029 0.000 2.046 138 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 138 L C 2.871 179.805 176.870 0.106 0.000 1.077 138 L CA 1.228 56.105 54.840 0.062 0.000 0.747 138 L CB -0.655 41.426 42.059 0.036 0.000 0.896 138 L HN 0.246 nan 8.230 nan 0.000 0.432 139 A N 0.032 122.913 122.820 0.102 0.000 1.902 139 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 139 A C 2.507 180.196 177.584 0.176 0.000 1.181 139 A CA 1.927 54.040 52.037 0.126 0.000 0.623 139 A CB -0.687 18.380 19.000 0.112 0.000 0.818 139 A HN 0.530 nan 8.150 nan 0.000 0.443 140 S N -0.477 115.350 115.700 0.212 0.000 2.423 140 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 140 S C 1.928 176.735 174.600 0.345 0.000 1.014 140 S CA 1.268 59.637 58.200 0.281 0.000 0.965 140 S CB -0.894 62.569 63.200 0.439 0.000 0.785 140 S HN 0.645 nan 8.310 nan 0.000 0.495 141 G N 1.135 110.139 108.800 0.340 0.000 2.421 141 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 141 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 141 G C 1.375 176.490 174.900 0.359 0.000 1.143 141 G CA 0.847 46.191 45.100 0.406 0.000 0.784 141 G HN 0.479 nan 8.290 nan 0.000 0.541 142 V N 1.802 121.872 119.914 0.260 0.000 2.323 142 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 142 V C 3.253 179.523 176.094 0.294 0.000 1.041 142 V CA 2.259 64.699 62.300 0.234 0.000 1.025 142 V CB -0.361 31.560 31.823 0.163 0.000 0.656 142 V HN 0.586 nan 8.190 nan 0.000 0.451 143 S N 0.025 115.898 115.700 0.289 0.000 2.382 143 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 143 S C 2.044 176.797 174.600 0.255 0.000 1.027 143 S CA 1.667 60.075 58.200 0.347 0.000 0.991 143 S CB -0.639 62.727 63.200 0.276 0.000 0.823 143 S HN 0.535 nan 8.310 nan 0.000 0.469 144 I N 1.624 122.312 120.570 0.197 0.000 2.546 144 I HA -0.134 4.036 4.170 -0.000 0.000 0.255 144 I C 1.974 178.274 176.117 0.304 0.000 1.163 144 I CA 1.246 62.636 61.300 0.149 0.000 1.457 144 I CB -0.350 37.640 38.000 -0.016 0.000 1.092 144 I HN 0.316 nan 8.210 nan 0.000 0.434 145 T N 0.089 114.871 114.554 0.380 0.000 2.857 145 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 145 T C 1.288 176.310 174.700 0.538 0.000 1.048 145 T CA 1.311 63.697 62.100 0.476 0.000 1.139 145 T CB -0.399 68.721 68.868 0.420 0.000 0.874 145 T HN 0.619 nan 8.240 nan 0.000 0.455 146 W N 2.744 124.183 121.300 0.232 0.000 2.355 146 W HA 0.043 4.703 4.660 -0.000 0.000 0.309 146 W C 2.479 179.089 176.519 0.153 0.000 1.206 146 W CA 0.619 58.059 57.345 0.158 0.000 1.284 146 W CB -1.134 28.378 29.460 0.086 0.000 1.145 146 W HN 0.242 nan 8.180 nan 0.000 0.502 147 A N -0.234 122.577 122.820 -0.015 0.000 1.908 147 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 147 A C 2.219 179.695 177.584 -0.180 0.000 1.181 147 A CA 2.068 53.969 52.037 -0.226 0.000 0.627 147 A CB -1.648 17.291 19.000 -0.101 0.000 0.818 147 A HN 0.667 nan 8.150 nan 0.000 0.445 148 H N -1.785 117.259 119.070 -0.043 0.000 2.321 148 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 148 H C 2.076 177.272 175.328 -0.220 0.000 1.087 148 H CA 1.624 57.577 56.048 -0.159 0.000 1.319 148 H CB -0.147 29.714 29.762 0.166 0.000 1.379 148 H HN 0.653 nan 8.280 nan 0.000 0.501 149 H N -0.355 118.677 119.070 -0.063 0.000 2.387 149 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 149 H C 2.531 177.817 175.328 -0.071 0.000 1.090 149 H CA 1.270 57.265 56.048 -0.088 0.000 1.332 149 H CB 0.194 29.990 29.762 0.056 0.000 1.386 149 H HN 0.334 nan 8.280 nan 0.000 0.516 150 S N 0.737 116.472 115.700 0.058 0.000 2.368 150 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 150 S C 2.239 176.769 174.600 -0.117 0.000 1.029 150 S CA 0.661 58.869 58.200 0.013 0.000 0.988 150 S CB -0.279 62.904 63.200 -0.028 0.000 0.838 150 S HN 0.156 nan 8.310 nan 0.000 0.462 151 L N 1.814 122.867 121.223 -0.283 0.000 2.017 151 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 151 L C 2.114 178.842 176.870 -0.237 0.000 1.073 151 L CA 1.797 56.421 54.840 -0.359 0.000 0.745 151 L CB -0.638 40.993 42.059 -0.713 0.000 0.894 151 L HN 0.300 nan 8.230 nan 0.000 0.432 152 M N -1.104 118.337 119.600 -0.264 0.000 2.213 152 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 152 M C 1.609 177.883 176.300 -0.043 0.000 1.062 152 M CA 1.494 56.718 55.300 -0.127 0.000 1.105 152 M CB -0.329 32.135 32.600 -0.227 0.000 1.385 152 M HN 0.295 nan 8.290 nan 0.000 0.417 153 E N -0.177 120.003 120.200 -0.033 0.000 2.489 153 E HA 0.094 4.444 4.350 -0.000 0.000 0.193 153 E C 0.979 177.592 176.600 0.021 0.000 1.057 153 E CA 0.219 56.629 56.400 0.017 0.000 0.866 153 E CB 0.109 29.839 29.700 0.051 0.000 0.916 153 E HN 0.661 nan 8.360 nan 0.000 0.500 154 G N 2.578 111.378 108.800 0.000 0.000 2.147 154 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 154 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 154 G C -0.206 174.699 174.900 0.008 0.000 1.005 154 G CA 0.315 45.422 45.100 0.012 0.000 0.713 154 G HN 0.290 nan 8.290 nan 0.000 0.515 155 D N -0.103 120.297 120.400 0.001 0.000 2.456 155 D HA 0.335 4.975 4.640 -0.000 0.000 0.219 155 D C 1.494 177.757 176.300 -0.061 0.000 1.126 155 D CA -0.648 53.360 54.000 0.013 0.000 0.890 155 D CB 0.454 41.322 40.800 0.114 0.000 1.025 155 D HN 0.365 nan 8.370 nan 0.000 0.511 156 R N 3.926 124.372 120.500 -0.091 0.000 2.070 156 R HA -0.147 4.193 4.340 -0.000 0.000 0.233 156 R C 1.856 178.026 176.300 -0.216 0.000 1.137 156 R CA 1.299 57.298 56.100 -0.169 0.000 0.945 156 R CB 0.095 30.299 30.300 -0.160 0.000 0.845 156 R HN 0.284 nan 8.270 nan 0.000 0.430 157 K N -0.475 119.793 120.400 -0.219 0.000 2.032 157 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 157 K C 1.836 178.268 176.600 -0.279 0.000 1.048 157 K CA 2.143 58.261 56.287 -0.283 0.000 0.927 157 K CB -0.190 32.095 32.500 -0.358 0.000 0.712 157 K HN 0.459 nan 8.250 nan 0.000 0.441 158 H N -0.618 118.413 119.070 -0.066 0.000 2.495 158 H HA -0.041 4.515 4.556 -0.000 0.000 0.287 158 H C 1.974 177.080 175.328 -0.369 0.000 1.033 158 H CA 1.034 57.033 56.048 -0.080 0.000 1.307 158 H CB 0.171 30.044 29.762 0.184 0.000 1.401 158 H HN 0.189 nan 8.280 nan 0.000 0.555 159 M N 0.689 120.157 119.600 -0.220 0.000 2.099 159 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 159 M C 1.863 177.976 176.300 -0.311 0.000 1.067 159 M CA 1.544 56.640 55.300 -0.339 0.000 1.124 159 M CB -0.460 31.946 32.600 -0.323 0.000 1.353 159 M HN 0.341 nan 8.290 nan 0.000 0.410 160 L N -0.268 120.802 121.223 -0.255 0.000 2.046 160 L HA -0.257 4.082 4.340 -0.000 0.000 0.208 160 L C 2.634 179.508 176.870 0.006 0.000 1.077 160 L CA 1.475 56.220 54.840 -0.158 0.000 0.747 160 L CB -0.673 41.221 42.059 -0.276 0.000 0.896 160 L HN 0.443 nan 8.230 nan 0.000 0.432 161 Q N -0.395 119.332 119.800 -0.122 0.000 2.020 161 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 161 Q C 2.341 178.214 176.000 -0.211 0.000 0.982 161 Q CA 1.866 57.617 55.803 -0.086 0.000 0.838 161 Q CB -0.126 28.603 28.738 -0.015 0.000 0.899 161 Q HN 0.538 nan 8.270 nan 0.000 0.423 162 A N 0.441 122.832 122.820 -0.715 0.000 1.902 162 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 162 A C 1.949 179.368 177.584 -0.274 0.000 1.181 162 A CA 1.284 52.822 52.037 -0.833 0.000 0.623 162 A CB -0.736 17.391 19.000 -1.455 0.000 0.818 162 A HN 0.460 nan 8.150 nan 0.000 0.443 163 L N -1.572 119.549 121.223 -0.170 0.000 2.083 163 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 163 L C 2.136 178.976 176.870 -0.049 0.000 1.083 163 L CA 1.996 56.817 54.840 -0.032 0.000 0.752 163 L CB -0.878 41.252 42.059 0.117 0.000 0.899 163 L HN 0.443 nan 8.230 nan 0.000 0.433 164 F N -0.156 119.716 119.950 -0.130 0.000 2.134 164 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 164 F C 2.226 177.902 175.800 -0.208 0.000 1.097 164 F CA 1.724 59.558 58.000 -0.276 0.000 1.264 164 F CB -0.197 38.690 39.000 -0.189 0.000 1.001 164 F HN 0.056 nan 8.300 nan 0.000 0.479 165 I N -0.425 120.142 120.570 -0.006 0.000 2.226 165 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 165 I C 2.203 178.237 176.117 -0.138 0.000 1.100 165 I CA 1.701 62.980 61.300 -0.035 0.000 1.374 165 I CB -0.833 37.248 38.000 0.135 0.000 1.057 165 I HN 0.143 nan 8.210 nan 0.000 0.413 166 T N 1.166 115.623 114.554 -0.161 0.000 2.746 166 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 166 T C 1.902 176.383 174.700 -0.365 0.000 1.039 166 T CA 1.434 63.398 62.100 -0.227 0.000 1.142 166 T CB -0.257 68.419 68.868 -0.320 0.000 0.866 166 T HN 0.247 nan 8.240 nan 0.000 0.444 167 I N 1.091 121.391 120.570 -0.450 0.000 2.252 167 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 167 I C 2.713 178.600 176.117 -0.383 0.000 1.102 167 I CA 1.094 62.109 61.300 -0.476 0.000 1.385 167 I CB -0.673 37.006 38.000 -0.535 0.000 1.064 167 I HN 0.233 nan 8.210 nan 0.000 0.414 168 T N 1.392 115.656 114.554 -0.483 0.000 2.746 168 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 168 T C 1.949 176.582 174.700 -0.111 0.000 1.039 168 T CA 1.273 63.151 62.100 -0.370 0.000 1.142 168 T CB -0.319 68.268 68.868 -0.469 0.000 0.866 168 T HN 0.239 nan 8.240 nan 0.000 0.444 169 L N 0.610 121.804 121.223 -0.048 0.000 2.046 169 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 169 L C 3.030 180.018 176.870 0.198 0.000 1.077 169 L CA 1.328 56.246 54.840 0.130 0.000 0.747 169 L CB -0.976 41.165 42.059 0.136 0.000 0.896 169 L HN 0.355 nan 8.230 nan 0.000 0.432 170 G N -0.491 108.397 108.800 0.145 0.000 2.418 170 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 170 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 170 G C 1.588 176.617 174.900 0.216 0.000 1.158 170 G CA 0.886 46.157 45.100 0.284 0.000 0.771 170 G HN 0.191 nan 8.290 nan 0.000 0.545 171 V N -0.198 119.774 119.914 0.096 0.000 2.427 171 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 171 V C 2.298 178.489 176.094 0.161 0.000 1.051 171 V CA 1.498 63.849 62.300 0.085 0.000 1.048 171 V CB -0.633 31.184 31.823 -0.011 0.000 0.666 171 V HN 0.447 nan 8.190 nan 0.000 0.456 172 Y N 0.406 120.712 120.300 0.011 0.000 2.145 172 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 172 Y C 2.303 178.209 175.900 0.010 0.000 1.145 172 Y CA 1.424 59.524 58.100 -0.000 0.000 1.148 172 Y CB -0.837 37.621 38.460 -0.004 0.000 0.981 172 Y HN 0.327 nan 8.280 nan 0.000 0.507 173 F N 0.376 120.268 119.950 -0.098 0.000 2.095 173 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 173 F C 2.217 177.898 175.800 -0.199 0.000 1.104 173 F CA 2.494 60.340 58.000 -0.257 0.000 1.232 173 F CB -0.631 38.225 39.000 -0.239 0.000 0.987 173 F HN -0.043 nan 8.300 nan 0.000 0.475 174 T N 1.687 116.349 114.554 0.181 0.000 2.746 174 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 174 T C 2.071 176.725 174.700 -0.076 0.000 1.039 174 T CA 1.826 63.975 62.100 0.083 0.000 1.142 174 T CB -0.525 68.428 68.868 0.142 0.000 0.866 174 T HN 0.257 nan 8.240 nan 0.000 0.444 175 L N 0.275 121.477 121.223 -0.034 0.000 2.056 175 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 175 L C 2.485 179.292 176.870 -0.105 0.000 1.078 175 L CA 1.011 55.832 54.840 -0.031 0.000 0.749 175 L CB -0.599 41.493 42.059 0.054 0.000 0.901 175 L HN 0.241 nan 8.230 nan 0.000 0.433 176 L N -0.708 120.380 121.223 -0.225 0.000 2.046 176 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 176 L C 2.689 179.381 176.870 -0.296 0.000 1.077 176 L CA 1.030 55.692 54.840 -0.296 0.000 0.747 176 L CB -0.361 41.389 42.059 -0.514 0.000 0.896 176 L HN 0.272 nan 8.230 nan 0.000 0.432 177 Q N -0.051 119.470 119.800 -0.465 0.000 2.119 177 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 177 Q C 2.199 178.019 176.000 -0.300 0.000 0.972 177 Q CA 1.846 57.384 55.803 -0.443 0.000 0.847 177 Q CB -0.206 28.145 28.738 -0.645 0.000 0.903 177 Q HN 0.448 nan 8.270 nan 0.000 0.433 178 A N -0.478 122.209 122.820 -0.220 0.000 1.902 178 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 178 A C 2.244 179.874 177.584 0.077 0.000 1.181 178 A CA 1.959 53.946 52.037 -0.082 0.000 0.623 178 A CB -1.133 17.842 19.000 -0.042 0.000 0.818 178 A HN 0.479 nan 8.150 nan 0.000 0.443 179 S N -0.574 115.153 115.700 0.044 0.000 2.368 179 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 179 S C 1.881 176.592 174.600 0.186 0.000 1.030 179 S CA 1.577 59.846 58.200 0.114 0.000 0.999 179 S CB -0.422 62.812 63.200 0.058 0.000 0.844 179 S HN 0.525 nan 8.310 nan 0.000 0.459 180 E N 0.151 120.447 120.200 0.160 0.000 2.085 180 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 180 E C 1.897 178.734 176.600 0.394 0.000 0.994 180 E CA 1.191 57.741 56.400 0.249 0.000 0.801 180 E CB -0.526 29.343 29.700 0.282 0.000 0.743 180 E HN 0.653 nan 8.360 nan 0.000 0.453 181 Y N -0.115 120.333 120.300 0.247 0.000 2.145 181 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 181 Y C 2.324 178.322 175.900 0.164 0.000 1.145 181 Y CA 0.840 59.128 58.100 0.313 0.000 1.148 181 Y CB -1.180 37.467 38.460 0.310 0.000 0.981 181 Y HN 0.192 nan 8.280 nan 0.000 0.507 182 Y N 0.893 121.321 120.300 0.213 0.000 2.242 182 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 182 Y C 2.127 178.048 175.900 0.034 0.000 1.137 182 Y CA 1.599 59.750 58.100 0.085 0.000 1.181 182 Y CB 0.122 38.624 38.460 0.070 0.000 0.989 182 Y HN 0.015 nan 8.280 nan 0.000 0.527 183 E N 0.721 120.950 120.200 0.047 0.000 2.285 183 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 183 E C 0.848 177.366 176.600 -0.136 0.000 0.997 183 E CA 0.651 57.018 56.400 -0.054 0.000 0.845 183 E CB -0.534 29.198 29.700 0.053 0.000 0.782 183 E HN 0.384 nan 8.360 nan 0.000 0.491 184 A N 3.569 126.288 122.820 -0.168 0.000 2.567 184 A HA 0.055 4.375 4.320 -0.000 0.000 0.240 184 A C -1.075 176.240 177.584 -0.449 0.000 1.053 184 A CA -0.662 51.112 52.037 -0.438 0.000 0.755 184 A CB 0.082 18.625 19.000 -0.761 0.000 0.978 184 A HN -0.030 nan 8.150 nan 0.000 0.507 185 P HA 0.021 nan 4.420 nan 0.000 0.233 185 P C -0.032 177.212 177.300 -0.092 0.000 1.167 185 P CA 0.680 63.691 63.100 -0.148 0.000 0.770 185 P CB -0.165 31.540 31.700 0.009 0.000 0.837 186 F N 0.113 120.052 119.950 -0.019 0.000 2.470 186 F HA 0.732 5.259 4.527 -0.000 0.000 0.329 186 F C 0.455 176.321 175.800 0.109 0.000 1.072 186 F CA -1.064 56.942 58.000 0.011 0.000 0.989 186 F CB 0.464 39.455 39.000 -0.015 0.000 1.193 186 F HN -0.266 nan 8.300 nan 0.000 0.481 187 T N -0.937 113.759 114.554 0.236 0.000 2.883 187 T HA 0.405 4.755 4.350 -0.000 0.000 0.284 187 T C 0.599 175.397 174.700 0.164 0.000 1.041 187 T CA -0.672 61.425 62.100 -0.004 0.000 1.007 187 T CB 1.475 70.271 68.868 -0.120 0.000 1.220 187 T HN 0.919 nan 8.240 nan 0.000 0.552 188 I N 1.011 121.506 120.570 -0.124 0.000 2.614 188 I HA -0.091 4.079 4.170 -0.000 0.000 0.258 188 I C 2.105 178.289 176.117 0.111 0.000 1.189 188 I CA 1.475 62.838 61.300 0.106 0.000 1.462 188 I CB -0.069 37.905 38.000 -0.043 0.000 1.092 188 I HN 0.822 nan 8.210 nan 0.000 0.442 189 S N -1.184 114.541 115.700 0.041 0.000 2.631 189 S HA 0.044 4.514 4.470 -0.000 0.000 0.217 189 S C 0.483 175.118 174.600 0.060 0.000 0.958 189 S CA -0.238 57.983 58.200 0.035 0.000 0.920 189 S CB -0.368 62.827 63.200 -0.008 0.000 0.776 189 S HN 0.290 nan 8.310 nan 0.000 0.517 190 D N 2.959 123.426 120.400 0.112 0.000 2.713 190 D HA 0.461 5.101 4.640 -0.000 0.000 0.229 190 D C 1.269 177.626 176.300 0.095 0.000 1.136 190 D CA 0.734 54.791 54.000 0.095 0.000 1.010 190 D CB -0.038 40.837 40.800 0.125 0.000 1.084 190 D HN 0.534 nan 8.370 nan 0.000 0.495 191 G N -0.095 108.750 108.800 0.077 0.000 2.641 191 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 191 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 191 G C 1.045 176.031 174.900 0.143 0.000 1.315 191 G CA -0.193 44.958 45.100 0.085 0.000 0.907 191 G HN 0.347 nan 8.290 nan 0.000 0.572 192 V N 0.064 120.083 119.914 0.175 0.000 2.759 192 V HA -0.011 4.109 4.120 -0.000 0.000 0.256 192 V C 2.151 178.449 176.094 0.341 0.000 1.080 192 V CA 2.848 65.296 62.300 0.247 0.000 1.101 192 V CB -0.809 31.174 31.823 0.267 0.000 0.698 192 V HN 0.696 nan 8.190 nan 0.000 0.477 193 Y N 1.151 121.537 120.300 0.144 0.000 2.133 193 Y HA -0.014 4.536 4.550 -0.000 0.000 0.287 193 Y C 2.295 178.238 175.900 0.073 0.000 1.134 193 Y CA 2.090 60.213 58.100 0.039 0.000 1.133 193 Y CB -0.705 37.461 38.460 -0.489 0.000 0.987 193 Y HN 0.233 nan 8.280 nan 0.000 0.502 194 G N -1.118 107.829 108.800 0.245 0.000 2.422 194 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 194 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 194 G C 1.761 176.882 174.900 0.368 0.000 1.140 194 G CA 0.932 46.256 45.100 0.374 0.000 0.775 194 G HN 0.440 nan 8.290 nan 0.000 0.545 195 S N 0.689 116.543 115.700 0.256 0.000 2.343 195 S HA -0.183 4.287 4.470 -0.000 0.000 0.219 195 S C 2.785 177.504 174.600 0.198 0.000 1.033 195 S CA 2.194 60.527 58.200 0.222 0.000 1.014 195 S CB -0.771 62.536 63.200 0.180 0.000 0.915 195 S HN 0.708 nan 8.310 nan 0.000 0.435 196 T N 0.164 114.825 114.554 0.178 0.000 2.746 196 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 196 T C 1.588 176.272 174.700 -0.026 0.000 1.039 196 T CA 1.153 63.332 62.100 0.132 0.000 1.142 196 T CB -0.757 68.265 68.868 0.256 0.000 0.866 196 T HN 0.302 nan 8.240 nan 0.000 0.444 197 F N 1.323 121.115 119.950 -0.263 0.000 2.051 197 F HA 0.050 4.577 4.527 -0.000 0.000 0.296 197 F C 1.901 177.478 175.800 -0.373 0.000 1.122 197 F CA 1.330 59.037 58.000 -0.488 0.000 1.201 197 F CB -0.413 38.123 39.000 -0.774 0.000 0.978 197 F HN 0.121 nan 8.300 nan 0.000 0.472 198 F N -0.661 119.420 119.950 0.218 0.000 2.259 198 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 198 F C 2.230 178.028 175.800 -0.003 0.000 1.088 198 F CA 1.015 59.066 58.000 0.085 0.000 1.358 198 F CB -0.713 38.320 39.000 0.054 0.000 1.040 198 F HN -0.197 nan 8.300 nan 0.000 0.505 199 V N -0.293 119.696 119.914 0.124 0.000 2.379 199 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 199 V C 2.480 178.486 176.094 -0.147 0.000 1.044 199 V CA 1.705 63.999 62.300 -0.010 0.000 1.036 199 V CB -1.077 30.775 31.823 0.048 0.000 0.664 199 V HN 0.331 nan 8.190 nan 0.000 0.453 200 A N 0.828 123.528 122.820 -0.199 0.000 1.855 200 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 200 A C 2.497 180.114 177.584 0.056 0.000 1.191 200 A CA 2.526 54.445 52.037 -0.197 0.000 0.613 200 A CB -1.095 17.715 19.000 -0.317 0.000 0.829 200 A HN 0.605 nan 8.150 nan 0.000 0.442 201 T N -2.862 111.666 114.554 -0.044 0.000 2.951 201 T HA 0.097 4.447 4.350 -0.000 0.000 0.268 201 T C 1.803 176.742 174.700 0.398 0.000 1.073 201 T CA 1.498 63.707 62.100 0.183 0.000 1.134 201 T CB -0.576 68.280 68.868 -0.019 0.000 0.884 201 T HN 0.389 nan 8.240 nan 0.000 0.479 202 G N 0.332 109.325 108.800 0.322 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 1.174 176.189 174.900 0.192 0.000 1.174 202 G CA 0.286 45.573 45.100 0.312 0.000 0.780 202 G HN 0.463 nan 8.290 nan 0.000 0.537 203 F N 0.504 120.597 119.950 0.239 0.000 2.186 203 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 203 F C 2.449 178.615 175.800 0.610 0.000 1.090 203 F CA 1.248 59.445 58.000 0.328 0.000 1.307 203 F CB -0.463 38.541 39.000 0.007 0.000 1.019 203 F HN 0.256 nan 8.300 nan 0.000 0.489 204 H N -0.192 119.289 119.070 0.686 0.000 2.321 204 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 204 H C 2.392 177.951 175.328 0.385 0.000 1.087 204 H CA 1.621 57.952 56.048 0.471 0.000 1.319 204 H CB -0.608 29.320 29.762 0.277 0.000 1.379 204 H HN 0.316 nan 8.280 nan 0.000 0.501 205 G N 1.409 110.409 108.800 0.333 0.000 2.442 205 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 205 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 205 G C 1.846 176.858 174.900 0.187 0.000 1.141 205 G CA 0.830 46.072 45.100 0.238 0.000 0.763 205 G HN 0.427 nan 8.290 nan 0.000 0.554 206 L N 0.152 121.538 121.223 0.272 0.000 2.046 206 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 206 L C 2.549 179.567 176.870 0.246 0.000 1.077 206 L CA 2.021 57.012 54.840 0.252 0.000 0.747 206 L CB -0.821 41.417 42.059 0.299 0.000 0.896 206 L HN 0.297 nan 8.230 nan 0.000 0.432 207 H N -1.583 117.636 119.070 0.249 0.000 2.421 207 H HA -0.072 4.484 4.556 -0.000 0.000 0.298 207 H C 2.229 177.626 175.328 0.116 0.000 1.087 207 H CA 1.602 57.807 56.048 0.261 0.000 1.330 207 H CB -0.359 29.547 29.762 0.241 0.000 1.388 207 H HN 0.210 nan 8.280 nan 0.000 0.526 208 V N 0.295 120.204 119.914 -0.010 0.000 2.358 208 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 208 V C 2.292 178.508 176.094 0.203 0.000 1.047 208 V CA 1.632 63.894 62.300 -0.063 0.000 1.035 208 V CB -0.412 31.249 31.823 -0.270 0.000 0.658 208 V HN 0.377 nan 8.190 nan 0.000 0.452 209 I N -0.519 120.155 120.570 0.173 0.000 2.252 209 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 209 I C 2.241 178.473 176.117 0.192 0.000 1.102 209 I CA 1.639 63.041 61.300 0.170 0.000 1.385 209 I CB -0.219 37.860 38.000 0.132 0.000 1.064 209 I HN 0.232 nan 8.210 nan 0.000 0.414 210 I N 0.456 121.159 120.570 0.222 0.000 2.179 210 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 210 I C 2.664 178.977 176.117 0.327 0.000 1.088 210 I CA 1.661 63.095 61.300 0.223 0.000 1.357 210 I CB -0.884 37.246 38.000 0.217 0.000 1.051 210 I HN 0.261 nan 8.210 nan 0.000 0.409 211 G N -0.139 108.998 108.800 0.561 0.000 2.418 211 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 211 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 211 G C 1.767 176.908 174.900 0.403 0.000 1.158 211 G CA 0.971 46.505 45.100 0.724 0.000 0.771 211 G HN 0.340 nan 8.290 nan 0.000 0.545 212 S N 0.246 116.137 115.700 0.318 0.000 2.368 212 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 212 S C 2.573 177.187 174.600 0.023 0.000 1.030 212 S CA 1.728 59.940 58.200 0.020 0.000 0.999 212 S CB -0.480 62.764 63.200 0.074 0.000 0.844 212 S HN 0.457 nan 8.310 nan 0.000 0.459 213 T N 2.135 116.754 114.554 0.108 0.000 2.684 213 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 213 T C 1.448 176.234 174.700 0.143 0.000 1.036 213 T CA 1.051 63.214 62.100 0.104 0.000 1.148 213 T CB -0.406 68.519 68.868 0.095 0.000 0.863 213 T HN 0.318 nan 8.240 nan 0.000 0.436 214 F N 1.753 121.664 119.950 -0.065 0.000 2.134 214 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 214 F C 1.973 177.702 175.800 -0.119 0.000 1.097 214 F CA 0.644 58.556 58.000 -0.146 0.000 1.264 214 F CB -0.954 37.925 39.000 -0.203 0.000 1.001 214 F HN 0.112 nan 8.300 nan 0.000 0.479 215 L N -0.530 120.667 121.223 -0.043 0.000 2.083 215 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 215 L C 2.513 179.365 176.870 -0.030 0.000 1.083 215 L CA 1.180 55.900 54.840 -0.199 0.000 0.752 215 L CB -0.604 41.209 42.059 -0.411 0.000 0.899 215 L HN 0.073 nan 8.230 nan 0.000 0.433 216 I N -1.047 119.535 120.570 0.019 0.000 2.226 216 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 216 I C 2.451 178.748 176.117 0.300 0.000 1.100 216 I CA 0.903 62.270 61.300 0.112 0.000 1.374 216 I CB -0.254 37.818 38.000 0.121 0.000 1.057 216 I HN 0.008 nan 8.210 nan 0.000 0.413 217 V N 0.326 120.401 119.914 0.268 0.000 2.287 217 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 217 V C 2.585 178.839 176.094 0.267 0.000 1.053 217 V CA 1.982 64.455 62.300 0.288 0.000 1.027 217 V CB -0.625 31.333 31.823 0.225 0.000 0.646 217 V HN 0.576 nan 8.190 nan 0.000 0.447 218 C N -0.792 118.659 119.300 0.251 0.000 2.425 218 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 218 C C 2.528 177.680 174.990 0.271 0.000 1.280 218 C CA 0.953 60.174 59.018 0.337 0.000 1.744 218 C CB -1.252 26.646 27.740 0.265 0.000 1.989 218 C HN 0.648 nan 8.230 nan 0.000 0.491 219 F N 0.867 120.822 119.950 0.008 0.000 2.095 219 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 219 F C 1.956 177.597 175.800 -0.265 0.000 1.104 219 F CA 1.771 59.673 58.000 -0.164 0.000 1.232 219 F CB -0.535 38.282 39.000 -0.304 0.000 0.987 219 F HN 0.164 nan 8.300 nan 0.000 0.475 220 F N 0.486 120.477 119.950 0.067 0.000 2.234 220 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 220 F C 2.495 178.113 175.800 -0.304 0.000 1.087 220 F CA 1.312 59.257 58.000 -0.092 0.000 1.340 220 F CB -0.707 38.310 39.000 0.028 0.000 1.031 220 F HN -0.163 nan 8.300 nan 0.000 0.500 221 R N -0.326 120.052 120.500 -0.203 0.000 2.115 221 R HA -0.185 4.155 4.340 -0.000 0.000 0.230 221 R C 2.125 177.981 176.300 -0.740 0.000 1.111 221 R CA 1.291 56.975 56.100 -0.693 0.000 0.976 221 R CB -0.412 29.482 30.300 -0.675 0.000 0.870 221 R HN 0.236 nan 8.270 nan 0.000 0.445 222 Q N 1.297 120.806 119.800 -0.486 0.000 2.079 222 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 222 Q C 1.916 177.578 176.000 -0.565 0.000 0.974 222 Q CA 1.431 56.997 55.803 -0.395 0.000 0.840 222 Q CB -0.308 28.293 28.738 -0.228 0.000 0.898 222 Q HN 0.315 nan 8.270 nan 0.000 0.430 223 L N 0.053 120.918 121.223 -0.596 0.000 2.127 223 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 223 L C 1.722 178.353 176.870 -0.398 0.000 1.089 223 L CA 1.484 55.995 54.840 -0.549 0.000 0.757 223 L CB -0.171 41.641 42.059 -0.412 0.000 0.899 223 L HN 0.203 nan 8.230 nan 0.000 0.434 224 K N -0.796 119.439 120.400 -0.276 0.000 2.417 224 K HA 0.058 4.378 4.320 -0.000 0.000 0.196 224 K C -0.214 176.564 176.600 0.297 0.000 1.023 224 K CA -0.125 56.176 56.287 0.023 0.000 1.122 224 K CB 0.277 32.727 32.500 -0.082 0.000 0.850 224 K HN 0.029 nan 8.250 nan 0.000 0.521 225 F N -0.760 119.141 119.950 -0.081 0.000 2.988 225 F HA -0.324 4.203 4.527 -0.000 0.000 0.287 225 F C 1.002 176.836 175.800 0.057 0.000 0.781 225 F CA 0.554 58.549 58.000 -0.009 0.000 1.221 225 F CB -2.701 36.312 39.000 0.022 0.000 1.392 225 F HN 0.422 nan 8.300 nan 0.000 0.425 226 H N -1.613 117.370 119.070 -0.144 0.000 2.353 226 H HA -0.063 4.493 4.556 -0.000 0.000 0.300 226 H C 0.836 176.056 175.328 -0.180 0.000 1.090 226 H CA 0.834 56.732 56.048 -0.250 0.000 1.327 226 H CB 0.051 29.492 29.762 -0.536 0.000 1.383 226 H HN 0.091 nan 8.280 nan 0.000 0.508 227 F N 1.636 121.671 119.950 0.141 0.000 2.412 227 F HA 0.129 4.656 4.527 -0.000 0.000 0.348 227 F C 1.143 177.008 175.800 0.108 0.000 1.102 227 F CA -0.752 57.312 58.000 0.107 0.000 1.196 227 F CB 0.743 39.775 39.000 0.053 0.000 1.144 227 F HN -0.066 nan 8.300 nan 0.000 0.541 228 T N -2.223 112.543 114.554 0.354 0.000 2.944 228 T HA 0.311 4.661 4.350 -0.000 0.000 0.284 228 T C 1.050 175.926 174.700 0.294 0.000 1.010 228 T CA -0.206 62.044 62.100 0.249 0.000 1.025 228 T CB 1.330 70.312 68.868 0.191 0.000 1.079 228 T HN 0.558 nan 8.240 nan 0.000 0.516 229 S N 0.371 116.188 115.700 0.195 0.000 2.469 229 S HA -0.103 4.367 4.470 -0.000 0.000 0.238 229 S C 1.401 176.148 174.600 0.245 0.000 0.998 229 S CA 0.763 59.067 58.200 0.172 0.000 0.957 229 S CB -0.543 62.712 63.200 0.091 0.000 0.764 229 S HN 0.778 nan 8.310 nan 0.000 0.514 230 N N 0.135 118.951 118.700 0.194 0.000 2.257 230 N HA 0.070 4.810 4.740 -0.000 0.000 0.200 230 N C -0.640 174.826 175.510 -0.074 0.000 1.163 230 N CA 0.101 53.195 53.050 0.073 0.000 0.891 230 N CB 0.615 39.139 38.487 0.063 0.000 1.067 230 N HN 0.603 nan 8.380 nan 0.000 0.497 231 H N 0.470 119.490 119.070 -0.083 0.000 2.860 231 H HA 0.197 4.753 4.556 -0.000 0.000 0.312 231 H C -0.717 174.617 175.328 0.008 0.000 0.995 231 H CA -0.420 55.568 56.048 -0.100 0.000 1.311 231 H CB 0.210 29.995 29.762 0.039 0.000 1.478 231 H HN 0.195 nan 8.280 nan 0.000 0.508 232 H N 4.357 123.657 119.070 0.384 0.000 3.225 232 H HA -0.040 4.516 4.556 -0.000 0.000 0.205 232 H C -0.435 174.935 175.328 0.070 0.000 1.314 232 H CA -0.443 55.706 56.048 0.168 0.000 1.336 232 H CB -1.066 28.523 29.762 -0.289 0.000 2.276 232 H HN 0.561 nan 8.280 nan 0.000 0.535 233 F N 2.591 122.650 119.950 0.182 0.000 2.171 233 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 233 F C 2.296 178.084 175.800 -0.019 0.000 1.090 233 F CA 1.909 59.926 58.000 0.028 0.000 1.293 233 F CB 0.045 39.087 39.000 0.071 0.000 1.013 233 F HN 0.454 nan 8.300 nan 0.000 0.486 234 G N -0.166 108.630 108.800 -0.007 0.000 2.440 234 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.218 234 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.218 234 G C 1.569 176.220 174.900 -0.414 0.000 1.154 234 G CA 0.953 46.023 45.100 -0.050 0.000 0.767 234 G HN 0.480 nan 8.290 nan 0.000 0.552 235 F N 1.240 120.842 119.950 -0.579 0.000 2.146 235 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 235 F C 2.627 177.962 175.800 -0.775 0.000 1.096 235 F CA 1.810 59.363 58.000 -0.745 0.000 1.275 235 F CB -0.058 38.349 39.000 -0.988 0.000 1.008 235 F HN 0.220 nan 8.300 nan 0.000 0.480 236 E N 0.118 119.855 120.200 -0.771 0.000 2.077 236 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 236 E C 2.359 178.046 176.600 -1.521 0.000 0.989 236 E CA 0.965 56.718 56.400 -1.079 0.000 0.800 236 E CB -0.365 28.818 29.700 -0.862 0.000 0.746 236 E HN 0.506 nan 8.360 nan 0.000 0.452 237 A N 1.391 123.307 122.820 -1.507 0.000 1.877 237 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 237 A C 2.382 179.575 177.584 -0.652 0.000 1.186 237 A CA 1.725 53.155 52.037 -1.012 0.000 0.620 237 A CB -0.631 17.909 19.000 -0.767 0.000 0.822 237 A HN 0.307 nan 8.150 nan 0.000 0.443 238 A N -0.253 121.843 122.820 -1.206 0.000 1.933 238 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 238 A C 2.470 179.680 177.584 -0.625 0.000 1.175 238 A CA 2.107 53.361 52.037 -1.305 0.000 0.628 238 A CB -0.904 17.044 19.000 -1.753 0.000 0.814 238 A HN 1.029 nan 8.150 nan 0.000 0.444 239 A N -1.343 121.000 122.820 -0.795 0.000 1.897 239 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 239 A C 1.950 179.479 177.584 -0.093 0.000 1.181 239 A CA 1.337 53.047 52.037 -0.544 0.000 0.620 239 A CB -0.736 17.842 19.000 -0.702 0.000 0.821 239 A HN 0.699 nan 8.150 nan 0.000 0.443 240 W N -1.197 120.035 121.300 -0.114 0.000 2.355 240 W HA -0.135 4.525 4.660 -0.000 0.000 0.309 240 W C 2.179 178.823 176.519 0.207 0.000 1.206 240 W CA 0.836 58.246 57.345 0.108 0.000 1.284 240 W CB -1.589 27.938 29.460 0.112 0.000 1.145 240 W HN 0.548 nan 8.180 nan 0.000 0.502 241 Y N -0.953 119.549 120.300 0.337 0.000 2.181 241 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 241 Y C 2.567 178.688 175.900 0.369 0.000 1.146 241 Y CA 2.026 60.362 58.100 0.393 0.000 1.164 241 Y CB -0.918 37.771 38.460 0.382 0.000 0.982 241 Y HN -0.019 nan 8.280 nan 0.000 0.515 242 W N 0.075 121.405 121.300 0.050 0.000 2.358 242 W HA -0.255 4.405 4.660 -0.000 0.000 0.303 242 W C 1.998 178.441 176.519 -0.126 0.000 1.208 242 W CA 2.049 59.316 57.345 -0.130 0.000 1.274 242 W CB -0.342 28.946 29.460 -0.288 0.000 1.138 242 W HN 0.251 nan 8.180 nan 0.000 0.515 243 H N -0.745 118.389 119.070 0.106 0.000 2.389 243 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 243 H C 1.944 177.250 175.328 -0.037 0.000 1.081 243 H CA 1.595 57.658 56.048 0.025 0.000 1.345 243 H CB -1.246 28.594 29.762 0.130 0.000 1.393 243 H HN 0.293 nan 8.280 nan 0.000 0.520 244 F N 1.249 121.194 119.950 -0.008 0.000 2.069 244 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 244 F C 2.249 177.914 175.800 -0.225 0.000 1.113 244 F CA 1.087 59.024 58.000 -0.105 0.000 1.214 244 F CB -0.517 38.407 39.000 -0.127 0.000 0.978 244 F HN -0.144 nan 8.300 nan 0.000 0.474 245 V N 0.849 120.334 119.914 -0.714 0.000 2.392 245 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 245 V C 2.141 177.917 176.094 -0.530 0.000 1.059 245 V CA 2.286 64.083 62.300 -0.837 0.000 1.051 245 V CB -0.806 30.509 31.823 -0.847 0.000 0.658 245 V HN 0.463 nan 8.190 nan 0.000 0.455 246 D N 0.074 120.178 120.400 -0.493 0.000 2.097 246 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 246 D C 2.040 178.276 176.300 -0.107 0.000 0.984 246 D CA 1.483 55.312 54.000 -0.284 0.000 0.826 246 D CB -0.101 40.580 40.800 -0.198 0.000 0.973 246 D HN 0.259 nan 8.370 nan 0.000 0.460 247 V N 0.120 119.970 119.914 -0.108 0.000 2.427 247 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 247 V C 2.757 178.866 176.094 0.025 0.000 1.051 247 V CA 1.116 63.419 62.300 0.004 0.000 1.048 247 V CB -0.372 31.489 31.823 0.062 0.000 0.666 247 V HN 0.103 nan 8.190 nan 0.000 0.456 248 V N -0.452 119.309 119.914 -0.254 0.000 2.343 248 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 248 V C 2.126 178.108 176.094 -0.186 0.000 1.051 248 V CA 2.386 64.486 62.300 -0.334 0.000 1.036 248 V CB -0.704 30.644 31.823 -0.793 0.000 0.654 248 V HN 0.801 nan 8.190 nan 0.000 0.451 249 W N 0.471 121.518 121.300 -0.422 0.000 2.335 249 W HA -0.191 4.469 4.660 -0.000 0.000 0.311 249 W C 2.129 178.576 176.519 -0.120 0.000 1.213 249 W CA 1.701 58.765 57.345 -0.469 0.000 1.274 249 W CB -0.308 28.877 29.460 -0.458 0.000 1.148 249 W HN 0.237 nan 8.180 nan 0.000 0.498 250 L N -0.318 120.816 121.223 -0.148 0.000 2.042 250 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 250 L C 2.542 179.287 176.870 -0.209 0.000 1.076 250 L CA 1.654 56.385 54.840 -0.182 0.000 0.749 250 L CB -1.174 40.809 42.059 -0.125 0.000 0.893 250 L HN -0.113 nan 8.230 nan 0.000 0.432 251 F N -0.285 119.556 119.950 -0.180 0.000 2.146 251 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 251 F C 2.312 178.126 175.800 0.024 0.000 1.096 251 F CA 1.155 59.063 58.000 -0.153 0.000 1.275 251 F CB -0.327 38.427 39.000 -0.410 0.000 1.008 251 F HN -0.084 nan 8.300 nan 0.000 0.480 252 L N -1.530 119.785 121.223 0.153 0.000 2.017 252 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 252 L C 2.367 179.141 176.870 -0.161 0.000 1.073 252 L CA 1.445 56.268 54.840 -0.028 0.000 0.745 252 L CB -0.818 41.065 42.059 -0.293 0.000 0.894 252 L HN 0.151 nan 8.230 nan 0.000 0.432 253 Y N 0.239 120.193 120.300 -0.577 0.000 2.097 253 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 253 Y C 2.412 178.333 175.900 0.035 0.000 1.152 253 Y CA 1.796 59.638 58.100 -0.430 0.000 1.136 253 Y CB -0.334 37.709 38.460 -0.695 0.000 0.975 253 Y HN -0.164 nan 8.280 nan 0.000 0.498 254 V N -0.881 119.076 119.914 0.072 0.000 2.343 254 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 254 V C 2.330 178.513 176.094 0.148 0.000 1.051 254 V CA 2.081 64.479 62.300 0.164 0.000 1.036 254 V CB -0.772 31.090 31.823 0.066 0.000 0.654 254 V HN 0.385 nan 8.190 nan 0.000 0.451 255 S N -0.285 115.492 115.700 0.128 0.000 2.325 255 S HA 0.068 4.538 4.470 -0.000 0.000 0.214 255 S C 1.860 176.446 174.600 -0.023 0.000 1.031 255 S CA 1.317 59.608 58.200 0.152 0.000 0.972 255 S CB -0.161 63.142 63.200 0.172 0.000 0.908 255 S HN 0.432 nan 8.310 nan 0.000 0.453 256 I N -0.173 120.151 120.570 -0.411 0.000 2.235 256 I HA -0.109 4.061 4.170 -0.000 0.000 0.241 256 I C 2.039 178.055 176.117 -0.168 0.000 1.085 256 I CA 1.298 62.222 61.300 -0.626 0.000 1.378 256 I CB -0.355 37.105 38.000 -0.900 0.000 1.076 256 I HN 0.261 nan 8.210 nan 0.000 0.415 257 Y N -0.867 119.355 120.300 -0.131 0.000 2.220 257 Y HA -0.222 4.328 4.550 -0.000 0.000 0.291 257 Y C 2.252 178.157 175.900 0.008 0.000 1.129 257 Y CA 1.390 59.463 58.100 -0.046 0.000 1.161 257 Y CB -0.263 38.091 38.460 -0.176 0.000 0.997 257 Y HN 0.264 nan 8.280 nan 0.000 0.522 258 W N -0.995 120.224 121.300 -0.135 0.000 2.768 258 W HA -0.058 4.602 4.660 -0.000 0.000 0.302 258 W C 2.117 178.693 176.519 0.096 0.000 1.080 258 W CA 0.073 57.359 57.345 -0.098 0.000 1.611 258 W CB -1.460 27.850 29.460 -0.250 0.000 1.179 258 W HN 0.203 nan 8.180 nan 0.000 0.512 259 W N 1.564 122.867 121.300 0.004 0.000 2.363 259 W HA -0.025 4.635 4.660 -0.000 0.000 0.296 259 W C 2.102 178.717 176.519 0.161 0.000 1.212 259 W CA 2.770 60.093 57.345 -0.037 0.000 1.260 259 W CB -0.647 28.796 29.460 -0.029 0.000 1.131 259 W HN 0.008 nan 8.180 nan 0.000 0.530 260 G N 0.105 109.159 108.800 0.423 0.000 3.026 260 G HA2 0.063 4.023 3.960 -0.000 0.000 0.208 260 G HA3 0.063 4.023 3.960 -0.000 0.000 0.208 260 G C 0.484 175.624 174.900 0.401 0.000 1.169 260 G CA 0.400 45.790 45.100 0.483 0.000 0.788 260 G HN 0.240 nan 8.290 nan 0.000 0.533 261 S N 0.000 115.817 115.700 0.195 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.274 58.200 0.123 0.000 1.107 261 S CB 0.000 63.293 63.200 0.155 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517