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 3ag3_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 0.000 175.316 175.328 -0.020 0.000 0.993 3 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 3 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 4 Q N 2.483 121.937 119.800 -0.576 0.000 2.354 4 Q HA 0.325 4.665 4.340 -0.000 0.000 0.244 4 Q C -0.201 175.428 176.000 -0.618 0.000 0.969 4 Q CA 0.014 55.508 55.803 -0.514 0.000 0.885 4 Q CB 1.334 29.698 28.738 -0.623 0.000 1.241 4 Q HN 0.606 nan 8.270 nan 0.000 0.461 5 T N -1.386 112.962 114.554 -0.344 0.000 3.331 5 T HA 0.248 4.598 4.350 -0.000 0.000 0.282 5 T C -0.596 174.032 174.700 -0.120 0.000 1.010 5 T CA -0.391 61.583 62.100 -0.211 0.000 0.928 5 T CB -0.563 68.276 68.868 -0.048 0.000 1.154 5 T HN 0.821 nan 8.240 nan 0.000 0.516 6 H N -1.192 117.867 119.070 -0.019 0.000 2.713 6 H HA 0.851 5.407 4.556 -0.000 0.000 0.340 6 H C 0.865 176.164 175.328 -0.049 0.000 1.271 6 H CA -0.977 55.081 56.048 0.016 0.000 1.306 6 H CB 1.031 30.886 29.762 0.154 0.000 1.839 6 H HN 0.018 nan 8.280 nan 0.000 0.627 7 A N -0.164 122.655 122.820 -0.001 0.000 2.379 7 A HA 0.209 4.529 4.320 -0.000 0.000 0.236 7 A C -0.681 176.810 177.584 -0.155 0.000 1.272 7 A CA -0.279 51.666 52.037 -0.154 0.000 0.886 7 A CB -0.896 17.943 19.000 -0.269 0.000 0.962 7 A HN 0.491 nan 8.150 nan 0.000 0.504 8 Y N -0.976 119.605 120.300 0.469 0.000 2.458 8 Y HA 0.389 4.939 4.550 -0.000 0.000 0.322 8 Y C 0.704 176.819 175.900 0.359 0.000 1.259 8 Y CA -0.743 57.539 58.100 0.304 0.000 1.302 8 Y CB 0.529 39.057 38.460 0.114 0.000 1.314 8 Y HN 0.330 nan 8.280 nan 0.000 0.509 9 H N 2.761 122.019 119.070 0.313 0.000 2.581 9 H HA 0.318 4.874 4.556 -0.000 0.000 0.308 9 H C -1.017 174.378 175.328 0.112 0.000 1.040 9 H CA -1.076 55.082 56.048 0.182 0.000 1.231 9 H CB 0.551 30.401 29.762 0.146 0.000 1.396 9 H HN 0.430 nan 8.280 nan 0.000 0.467 10 M N 6.033 125.713 119.600 0.132 0.000 2.156 10 M HA 0.104 4.583 4.480 -0.000 0.000 0.345 10 M C -0.332 175.811 176.300 -0.261 0.000 1.398 10 M CA -0.448 54.820 55.300 -0.053 0.000 1.148 10 M CB 0.690 33.318 32.600 0.047 0.000 1.663 10 M HN 0.284 nan 8.290 nan 0.000 0.464 11 V N 4.639 124.326 119.914 -0.379 0.000 2.607 11 V HA 0.194 4.314 4.120 -0.000 0.000 0.289 11 V C 0.758 176.724 176.094 -0.212 0.000 1.053 11 V CA -0.848 61.198 62.300 -0.424 0.000 0.996 11 V CB 1.045 32.641 31.823 -0.379 0.000 0.995 11 V HN 0.784 nan 8.190 nan 0.000 0.476 12 N N 3.893 122.501 118.700 -0.153 0.000 2.454 12 N HA 0.177 4.917 4.740 -0.000 0.000 0.254 12 N C -2.489 172.927 175.510 -0.157 0.000 1.228 12 N CA -0.978 52.003 53.050 -0.115 0.000 0.900 12 N CB 0.271 38.713 38.487 -0.076 0.000 1.089 12 N HN 0.509 nan 8.380 nan 0.000 0.449 13 P HA -0.024 nan 4.420 nan 0.000 0.264 13 P C -0.884 176.264 177.300 -0.254 0.000 1.183 13 P CA 0.366 63.357 63.100 -0.182 0.000 0.763 13 P CB 0.711 32.324 31.700 -0.145 0.000 0.807 14 S N 2.385 117.885 115.700 -0.334 0.000 2.549 14 S HA 0.575 5.045 4.470 -0.000 0.000 0.280 14 S C -2.123 172.116 174.600 -0.601 0.000 1.109 14 S CA -1.341 56.542 58.200 -0.527 0.000 0.905 14 S CB 1.280 64.143 63.200 -0.561 0.000 1.081 14 S HN 0.279 nan 8.310 nan 0.000 0.477 15 P HA 0.211 nan 4.420 nan 0.000 0.255 15 P C 0.588 177.599 177.300 -0.482 0.000 1.248 15 P CA 0.091 62.789 63.100 -0.669 0.000 0.807 15 P CB -0.062 31.179 31.700 -0.766 0.000 1.150 16 W N 0.944 122.076 121.300 -0.280 0.000 2.436 16 W HA 0.028 4.688 4.660 -0.000 0.000 0.284 16 W C -0.687 175.733 176.519 -0.164 0.000 1.225 16 W CA -0.022 57.177 57.345 -0.243 0.000 1.271 16 W CB -2.102 27.158 29.460 -0.334 0.000 1.114 16 W HN 0.123 nan 8.180 nan 0.000 0.559 17 P HA -0.220 nan 4.420 nan 0.000 0.215 17 P C 1.801 179.163 177.300 0.104 0.000 1.157 17 P CA 1.347 64.487 63.100 0.065 0.000 0.868 17 P CB -0.198 31.460 31.700 -0.070 0.000 0.788 18 L N -0.263 120.969 121.223 0.016 0.000 2.017 18 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 18 L C 2.247 179.163 176.870 0.077 0.000 1.073 18 L CA 2.694 57.550 54.840 0.026 0.000 0.745 18 L CB -1.885 40.158 42.059 -0.028 0.000 0.894 18 L HN 0.064 nan 8.230 nan 0.000 0.432 19 T N -3.586 111.041 114.554 0.122 0.000 2.788 19 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 19 T C 1.950 176.744 174.700 0.157 0.000 1.044 19 T CA 0.974 63.173 62.100 0.164 0.000 1.139 19 T CB -1.415 67.624 68.868 0.286 0.000 0.867 19 T HN 0.404 nan 8.240 nan 0.000 0.454 20 G N 1.177 110.101 108.800 0.207 0.000 2.402 20 G HA2 0.127 4.087 3.960 -0.000 0.000 0.216 20 G HA3 0.127 4.087 3.960 -0.000 0.000 0.216 20 G C 1.944 176.907 174.900 0.105 0.000 1.162 20 G CA 0.727 45.922 45.100 0.159 0.000 0.777 20 G HN 0.737 nan 8.290 nan 0.000 0.539 21 A N 0.536 123.422 122.820 0.109 0.000 1.933 21 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 21 A C 2.407 180.026 177.584 0.058 0.000 1.175 21 A CA 1.232 53.314 52.037 0.074 0.000 0.628 21 A CB -0.351 18.689 19.000 0.067 0.000 0.814 21 A HN 0.361 nan 8.150 nan 0.000 0.444 22 L N 0.109 121.368 121.223 0.060 0.000 2.179 22 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 22 L C 2.974 179.871 176.870 0.045 0.000 1.096 22 L CA 1.300 56.168 54.840 0.047 0.000 0.779 22 L CB -0.459 41.627 42.059 0.045 0.000 0.922 22 L HN 0.612 nan 8.230 nan 0.000 0.443 23 S N 0.517 116.247 115.700 0.050 0.000 2.400 23 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 23 S C 2.143 176.762 174.600 0.031 0.000 1.025 23 S CA 0.982 59.204 58.200 0.036 0.000 0.993 23 S CB -0.288 62.932 63.200 0.033 0.000 0.808 23 S HN 0.347 nan 8.310 nan 0.000 0.478 24 A N 1.736 124.579 122.820 0.038 0.000 1.902 24 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 24 A C 2.241 179.851 177.584 0.043 0.000 1.181 24 A CA 1.544 53.605 52.037 0.040 0.000 0.623 24 A CB -0.924 18.102 19.000 0.044 0.000 0.818 24 A HN 0.586 nan 8.150 nan 0.000 0.443 25 L N -0.177 121.071 121.223 0.042 0.000 2.083 25 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 25 L C 2.177 179.070 176.870 0.039 0.000 1.083 25 L CA 1.609 56.474 54.840 0.042 0.000 0.752 25 L CB -0.450 41.631 42.059 0.036 0.000 0.899 25 L HN 0.403 nan 8.230 nan 0.000 0.433 26 L N -1.743 119.499 121.223 0.032 0.000 2.109 26 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 26 L C 2.537 179.420 176.870 0.022 0.000 1.086 26 L CA 1.153 56.008 54.840 0.025 0.000 0.760 26 L CB -0.485 41.585 42.059 0.018 0.000 0.910 26 L HN 0.298 nan 8.230 nan 0.000 0.437 27 M N -0.256 119.357 119.600 0.021 0.000 2.086 27 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 27 M C 2.452 178.770 176.300 0.029 0.000 1.067 27 M CA 2.445 57.754 55.300 0.014 0.000 1.116 27 M CB -0.620 31.991 32.600 0.019 0.000 1.348 27 M HN 0.437 nan 8.290 nan 0.000 0.407 28 T N -2.855 111.729 114.554 0.051 0.000 2.851 28 T HA 0.006 4.356 4.350 -0.000 0.000 0.262 28 T C 1.927 176.677 174.700 0.083 0.000 1.043 28 T CA 1.358 63.502 62.100 0.074 0.000 1.140 28 T CB -0.512 68.408 68.868 0.086 0.000 0.872 28 T HN 0.183 nan 8.240 nan 0.000 0.446 29 S N 1.532 117.277 115.700 0.075 0.000 2.374 29 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 29 S C 2.340 176.996 174.600 0.093 0.000 1.037 29 S CA 1.466 59.716 58.200 0.083 0.000 1.024 29 S CB -1.086 62.145 63.200 0.052 0.000 0.861 29 S HN 0.785 nan 8.310 nan 0.000 0.456 30 G N 0.806 109.642 108.800 0.060 0.000 2.403 30 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.216 30 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.216 30 G C 1.347 176.279 174.900 0.054 0.000 1.154 30 G CA 0.311 45.442 45.100 0.052 0.000 0.784 30 G HN 0.433 nan 8.290 nan 0.000 0.538 31 L N 0.656 121.875 121.223 -0.007 0.000 2.083 31 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 31 L C 3.182 179.964 176.870 -0.147 0.000 1.083 31 L CA 1.491 56.232 54.840 -0.166 0.000 0.752 31 L CB -0.645 41.282 42.059 -0.221 0.000 0.899 31 L HN 0.172 nan 8.230 nan 0.000 0.433 32 T N -0.688 113.936 114.554 0.118 0.000 2.708 32 T HA -0.259 4.091 4.350 -0.000 0.000 0.266 32 T C 1.840 176.793 174.700 0.421 0.000 1.037 32 T CA 1.508 63.810 62.100 0.337 0.000 1.146 32 T CB -0.193 68.868 68.868 0.322 0.000 0.865 32 T HN 0.106 nan 8.240 nan 0.000 0.435 33 M N -0.162 119.649 119.600 0.352 0.000 2.159 33 M HA 0.012 4.492 4.480 -0.000 0.000 0.263 33 M C 1.764 178.292 176.300 0.380 0.000 1.063 33 M CA 1.199 56.760 55.300 0.435 0.000 1.110 33 M CB -0.574 32.181 32.600 0.258 0.000 1.374 33 M HN 0.468 nan 8.290 nan 0.000 0.411 34 W N -0.346 120.980 121.300 0.042 0.000 2.407 34 W HA -0.146 4.514 4.660 -0.000 0.000 0.305 34 W C 1.611 178.164 176.519 0.057 0.000 1.196 34 W CA 1.327 58.666 57.345 -0.011 0.000 1.311 34 W CB -0.750 28.607 29.460 -0.173 0.000 1.135 34 W HN 0.190 nan 8.180 nan 0.000 0.514 35 F N -0.939 118.927 119.950 -0.140 0.000 2.325 35 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 35 F C 2.361 177.766 175.800 -0.659 0.000 1.090 35 F CA 1.561 59.247 58.000 -0.523 0.000 1.392 35 F CB -1.058 37.660 39.000 -0.470 0.000 1.053 35 F HN 0.065 nan 8.300 nan 0.000 0.521 36 H N -3.820 115.237 119.070 -0.022 0.000 3.255 36 H HA 0.215 4.771 4.556 -0.000 0.000 0.256 36 H C 0.439 175.399 175.328 -0.613 0.000 1.049 36 H CA 0.354 56.156 56.048 -0.410 0.000 1.202 36 H CB 0.391 29.704 29.762 -0.749 0.000 1.497 36 H HN 0.162 nan 8.280 nan 0.000 0.503 37 F N 0.436 120.491 119.950 0.174 0.000 2.791 37 F HA 0.202 4.729 4.527 -0.000 0.000 0.316 37 F C 0.596 176.460 175.800 0.106 0.000 1.134 37 F CA -0.725 57.352 58.000 0.128 0.000 1.222 37 F CB 0.113 39.186 39.000 0.123 0.000 1.034 37 F HN -0.159 nan 8.300 nan 0.000 0.516 38 N N 1.760 120.567 118.700 0.178 0.000 2.699 38 N HA -0.257 4.483 4.740 -0.000 0.000 0.256 38 N C -0.557 175.084 175.510 0.218 0.000 0.993 38 N CA 0.915 54.058 53.050 0.154 0.000 0.759 38 N CB -0.692 37.860 38.487 0.108 0.000 0.906 38 N HN 0.295 nan 8.380 nan 0.000 0.541 39 S N -0.057 115.814 115.700 0.285 0.000 2.543 39 S HA 0.498 4.968 4.470 -0.000 0.000 0.271 39 S C 0.481 175.221 174.600 0.233 0.000 1.148 39 S CA -0.755 57.583 58.200 0.230 0.000 0.914 39 S CB 0.953 64.258 63.200 0.175 0.000 1.096 39 S HN 0.220 nan 8.310 nan 0.000 0.471 40 M N 2.874 122.548 119.600 0.123 0.000 2.371 40 M HA 0.073 4.553 4.480 -0.000 0.000 0.246 40 M C 1.403 177.685 176.300 -0.031 0.000 1.103 40 M CA 0.164 55.451 55.300 -0.022 0.000 1.010 40 M CB -0.380 32.147 32.600 -0.123 0.000 1.457 40 M HN 0.723 nan 8.290 nan 0.000 0.486 41 T N 1.722 116.286 114.554 0.017 0.000 2.622 41 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 41 T C 1.829 176.527 174.700 -0.004 0.000 1.047 41 T CA 1.333 63.436 62.100 0.005 0.000 1.159 41 T CB -0.240 68.641 68.868 0.021 0.000 0.863 41 T HN 0.341 nan 8.240 nan 0.000 0.422 42 L N 0.314 121.544 121.223 0.013 0.000 2.042 42 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 42 L C 2.471 179.335 176.870 -0.010 0.000 1.076 42 L CA 0.920 55.765 54.840 0.009 0.000 0.749 42 L CB -0.459 41.616 42.059 0.027 0.000 0.893 42 L HN 0.241 nan 8.230 nan 0.000 0.432 43 L N -0.890 120.316 121.223 -0.028 0.000 2.046 43 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 43 L C 2.416 179.236 176.870 -0.084 0.000 1.077 43 L CA 1.844 56.641 54.840 -0.072 0.000 0.747 43 L CB -0.405 41.568 42.059 -0.144 0.000 0.896 43 L HN 0.169 nan 8.230 nan 0.000 0.432 44 M N -0.767 118.780 119.600 -0.089 0.000 2.229 44 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 44 M C 2.360 178.631 176.300 -0.048 0.000 1.063 44 M CA 1.545 56.798 55.300 -0.079 0.000 1.114 44 M CB -0.999 31.557 32.600 -0.073 0.000 1.387 44 M HN 0.298 nan 8.290 nan 0.000 0.420 45 I N -0.653 119.898 120.570 -0.031 0.000 2.252 45 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 45 I C 2.477 178.586 176.117 -0.014 0.000 1.102 45 I CA 1.266 62.556 61.300 -0.018 0.000 1.385 45 I CB -0.883 37.113 38.000 -0.007 0.000 1.064 45 I HN 0.310 nan 8.210 nan 0.000 0.414 46 G N 0.958 109.749 108.800 -0.015 0.000 2.422 46 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 46 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 46 G C 1.719 176.610 174.900 -0.015 0.000 1.146 46 G CA 0.409 45.505 45.100 -0.007 0.000 0.769 46 G HN 0.252 nan 8.290 nan 0.000 0.547 47 L N 0.405 121.609 121.223 -0.031 0.000 2.093 47 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 47 L C 3.146 179.998 176.870 -0.029 0.000 1.085 47 L CA 1.387 56.207 54.840 -0.033 0.000 0.755 47 L CB -0.575 41.453 42.059 -0.053 0.000 0.904 47 L HN 0.159 nan 8.230 nan 0.000 0.435 48 T N -1.180 113.356 114.554 -0.030 0.000 2.737 48 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 48 T C 1.964 176.651 174.700 -0.022 0.000 1.038 48 T CA 1.896 63.979 62.100 -0.029 0.000 1.144 48 T CB -0.353 68.498 68.868 -0.028 0.000 0.866 48 T HN 0.551 nan 8.240 nan 0.000 0.434 49 T N 0.875 115.424 114.554 -0.009 0.000 2.788 49 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 49 T C 1.866 176.564 174.700 -0.002 0.000 1.044 49 T CA 1.562 63.665 62.100 0.006 0.000 1.139 49 T CB -0.623 68.261 68.868 0.026 0.000 0.867 49 T HN 0.321 nan 8.240 nan 0.000 0.454 50 N N 0.706 119.400 118.700 -0.010 0.000 2.069 50 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 50 N C 1.928 177.410 175.510 -0.047 0.000 1.031 50 N CA 1.492 54.527 53.050 -0.024 0.000 0.852 50 N CB -0.324 38.151 38.487 -0.020 0.000 1.018 50 N HN 0.199 nan 8.380 nan 0.000 0.423 51 M N 0.051 119.632 119.600 -0.032 0.000 2.132 51 M HA -0.003 4.477 4.480 -0.000 0.000 0.263 51 M C 2.039 178.324 176.300 -0.026 0.000 1.065 51 M CA 1.020 56.308 55.300 -0.021 0.000 1.122 51 M CB -1.172 31.416 32.600 -0.020 0.000 1.365 51 M HN 0.233 nan 8.290 nan 0.000 0.411 52 L N -0.703 120.492 121.223 -0.046 0.000 2.046 52 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 52 L C 2.406 179.182 176.870 -0.158 0.000 1.077 52 L CA 1.306 56.104 54.840 -0.069 0.000 0.747 52 L CB -1.023 41.000 42.059 -0.060 0.000 0.896 52 L HN 0.303 nan 8.230 nan 0.000 0.432 53 T N -0.394 114.078 114.554 -0.137 0.000 2.652 53 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 53 T C 1.941 176.466 174.700 -0.291 0.000 1.039 53 T CA 1.529 63.524 62.100 -0.176 0.000 1.153 53 T CB -0.180 68.692 68.868 0.007 0.000 0.863 53 T HN 0.219 nan 8.240 nan 0.000 0.428 54 M N -0.344 119.079 119.600 -0.294 0.000 2.117 54 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 54 M C 2.223 178.357 176.300 -0.276 0.000 1.065 54 M CA 1.748 56.723 55.300 -0.541 0.000 1.114 54 M CB -0.465 31.932 32.600 -0.338 0.000 1.361 54 M HN 0.297 nan 8.290 nan 0.000 0.408 55 Y N 1.193 121.385 120.300 -0.180 0.000 2.145 55 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 55 Y C 2.319 178.112 175.900 -0.179 0.000 1.145 55 Y CA 1.986 60.032 58.100 -0.090 0.000 1.148 55 Y CB -0.329 38.069 38.460 -0.104 0.000 0.981 55 Y HN 0.240 nan 8.280 nan 0.000 0.507 56 Q N -1.173 118.353 119.800 -0.456 0.000 2.123 56 Q HA -0.213 4.127 4.340 -0.000 0.000 0.199 56 Q C 2.072 177.688 176.000 -0.641 0.000 0.966 56 Q CA 1.365 56.727 55.803 -0.734 0.000 0.845 56 Q CB -0.548 27.272 28.738 -1.529 0.000 0.907 56 Q HN 0.651 nan 8.270 nan 0.000 0.439 57 W N 0.102 120.885 121.300 -0.862 0.000 2.354 57 W HA -0.195 4.465 4.660 -0.000 0.000 0.315 57 W C 1.226 177.612 176.519 -0.222 0.000 1.206 57 W CA 1.096 58.163 57.345 -0.462 0.000 1.290 57 W CB -0.449 28.671 29.460 -0.566 0.000 1.152 57 W HN 0.297 nan 8.180 nan 0.000 0.489 58 W N 0.811 122.160 121.300 0.081 0.000 2.436 58 W HA -0.041 4.619 4.660 -0.000 0.000 0.284 58 W C 2.496 178.957 176.519 -0.097 0.000 1.225 58 W CA 1.125 58.462 57.345 -0.014 0.000 1.271 58 W CB -1.267 28.103 29.460 -0.150 0.000 1.114 58 W HN 0.023 nan 8.180 nan 0.000 0.559 59 R N 0.986 121.453 120.500 -0.055 0.000 2.103 59 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 59 R C 1.456 177.755 176.300 -0.003 0.000 1.142 59 R CA 2.303 58.313 56.100 -0.151 0.000 0.960 59 R CB -0.451 29.611 30.300 -0.397 0.000 0.858 59 R HN -0.054 nan 8.270 nan 0.000 0.439 60 D N -0.150 120.291 120.400 0.068 0.000 2.144 60 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 60 D C 1.949 178.339 176.300 0.151 0.000 0.978 60 D CA 0.933 55.014 54.000 0.135 0.000 0.833 60 D CB -0.048 40.872 40.800 0.201 0.000 0.961 60 D HN 0.094 nan 8.370 nan 0.000 0.470 61 V N 0.995 121.047 119.914 0.230 0.000 2.407 61 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 61 V C 2.423 178.543 176.094 0.043 0.000 1.055 61 V CA 1.046 63.500 62.300 0.257 0.000 1.049 61 V CB -0.291 31.780 31.823 0.414 0.000 0.662 61 V HN 0.206 nan 8.190 nan 0.000 0.455 62 I N -0.510 120.038 120.570 -0.036 0.000 2.252 62 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 62 I C 2.745 178.550 176.117 -0.521 0.000 1.102 62 I CA 1.464 62.602 61.300 -0.270 0.000 1.385 62 I CB -0.362 37.505 38.000 -0.222 0.000 1.064 62 I HN 0.208 nan 8.210 nan 0.000 0.414 63 R N 0.660 120.985 120.500 -0.292 0.000 2.091 63 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 63 R C 2.140 178.412 176.300 -0.047 0.000 1.136 63 R CA 1.585 57.613 56.100 -0.120 0.000 0.959 63 R CB -0.343 30.042 30.300 0.140 0.000 0.856 63 R HN 0.429 nan 8.270 nan 0.000 0.437 64 E N -0.019 120.186 120.200 0.007 0.000 2.153 64 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 64 E C 2.029 178.582 176.600 -0.077 0.000 0.988 64 E CA 1.693 58.153 56.400 0.100 0.000 0.811 64 E CB 0.133 29.964 29.700 0.218 0.000 0.746 64 E HN 0.390 nan 8.360 nan 0.000 0.466 65 S N -0.519 114.961 115.700 -0.367 0.000 2.431 65 S HA -0.002 4.468 4.470 -0.000 0.000 0.210 65 S C 2.186 176.540 174.600 -0.410 0.000 1.013 65 S CA 0.694 58.545 58.200 -0.582 0.000 0.920 65 S CB -0.468 62.069 63.200 -1.104 0.000 0.882 65 S HN 0.011 nan 8.310 nan 0.000 0.567 66 T N 2.028 116.274 114.554 -0.514 0.000 2.708 66 T HA 0.074 4.424 4.350 -0.000 0.000 0.266 66 T C 1.396 175.967 174.700 -0.215 0.000 1.037 66 T CA 1.667 63.475 62.100 -0.487 0.000 1.146 66 T CB -0.594 67.742 68.868 -0.888 0.000 0.865 66 T HN 0.471 nan 8.240 nan 0.000 0.435 67 F N 0.545 120.377 119.950 -0.197 0.000 2.387 67 F HA 0.149 4.676 4.527 -0.000 0.000 0.294 67 F C 2.693 178.427 175.800 -0.110 0.000 1.093 67 F CA 0.113 58.029 58.000 -0.140 0.000 1.420 67 F CB 0.026 38.960 39.000 -0.110 0.000 1.086 67 F HN 0.081 nan 8.300 nan 0.000 0.531 68 Q N -0.289 119.535 119.800 0.040 0.000 2.350 68 Q HA 0.213 4.553 4.340 -0.000 0.000 0.225 68 Q C 1.247 177.083 176.000 -0.275 0.000 0.878 68 Q CA 0.500 56.266 55.803 -0.061 0.000 0.935 68 Q CB 1.293 30.071 28.738 0.067 0.000 1.099 68 Q HN 0.454 nan 8.270 nan 0.000 0.527 69 G N 0.892 109.560 108.800 -0.220 0.000 2.132 69 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.228 69 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.228 69 G C 0.301 175.066 174.900 -0.226 0.000 1.000 69 G CA 0.161 45.142 45.100 -0.198 0.000 0.693 69 G HN 0.408 nan 8.290 nan 0.000 0.515 70 H N -0.077 118.941 119.070 -0.088 0.000 2.551 70 H HA 0.065 4.621 4.556 -0.000 0.000 0.266 70 H C 0.749 176.119 175.328 0.070 0.000 0.977 70 H CA 0.613 56.581 56.048 -0.134 0.000 1.163 70 H CB 0.263 29.668 29.762 -0.594 0.000 1.381 70 H HN 0.692 nan 8.280 nan 0.000 0.581 71 H N 2.164 121.259 119.070 0.042 0.000 2.982 71 H HA 0.075 4.631 4.556 -0.000 0.000 0.261 71 H C 0.614 176.023 175.328 0.135 0.000 1.603 71 H CA -0.436 55.691 56.048 0.132 0.000 1.398 71 H CB 0.246 30.153 29.762 0.242 0.000 1.693 71 H HN 0.216 nan 8.280 nan 0.000 0.535 72 T N -0.179 114.453 114.554 0.130 0.000 2.748 72 T HA 0.000 4.350 4.350 -0.000 0.000 0.304 72 T C -1.529 173.157 174.700 -0.024 0.000 1.041 72 T CA -1.556 60.567 62.100 0.038 0.000 1.033 72 T CB 1.036 69.887 68.868 -0.027 0.000 0.995 72 T HN 0.159 nan 8.240 nan 0.000 0.536 73 P HA -0.002 nan 4.420 nan 0.000 0.217 73 P C 1.679 178.925 177.300 -0.091 0.000 1.150 73 P CA 1.437 64.477 63.100 -0.100 0.000 0.832 73 P CB -0.334 31.319 31.700 -0.077 0.000 0.787 74 A N -0.674 122.086 122.820 -0.101 0.000 1.902 74 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 74 A C 2.313 179.897 177.584 0.001 0.000 1.181 74 A CA 1.728 53.719 52.037 -0.076 0.000 0.623 74 A CB -1.681 17.128 19.000 -0.318 0.000 0.818 74 A HN 0.019 nan 8.150 nan 0.000 0.443 75 V N -0.063 119.829 119.914 -0.037 0.000 2.343 75 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 75 V C 2.710 178.724 176.094 -0.133 0.000 1.051 75 V CA 2.329 64.620 62.300 -0.015 0.000 1.036 75 V CB -0.739 31.060 31.823 -0.040 0.000 0.654 75 V HN 0.782 nan 8.190 nan 0.000 0.451 76 Q N -0.053 119.653 119.800 -0.157 0.000 2.172 76 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 76 Q C 2.350 178.151 176.000 -0.331 0.000 0.964 76 Q CA 1.646 57.292 55.803 -0.261 0.000 0.855 76 Q CB -0.074 28.526 28.738 -0.230 0.000 0.918 76 Q HN 0.601 nan 8.270 nan 0.000 0.444 77 K N -0.629 119.652 120.400 -0.198 0.000 2.097 77 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 77 K C 1.905 178.406 176.600 -0.165 0.000 1.050 77 K CA 1.185 57.338 56.287 -0.223 0.000 0.938 77 K CB -0.306 32.136 32.500 -0.096 0.000 0.718 77 K HN 0.348 nan 8.250 nan 0.000 0.442 78 G N 1.344 110.157 108.800 0.022 0.000 2.440 78 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 78 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 78 G C 1.436 176.371 174.900 0.058 0.000 1.154 78 G CA 0.720 45.915 45.100 0.158 0.000 0.767 78 G HN 0.214 nan 8.290 nan 0.000 0.552 79 L N -0.284 120.860 121.223 -0.131 0.000 2.141 79 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 79 L C 3.158 179.881 176.870 -0.246 0.000 1.094 79 L CA 0.774 55.506 54.840 -0.180 0.000 0.763 79 L CB -0.264 41.590 42.059 -0.342 0.000 0.908 79 L HN 0.157 nan 8.230 nan 0.000 0.437 80 R N -1.024 119.188 120.500 -0.481 0.000 2.073 80 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 80 R C 2.329 178.760 176.300 0.218 0.000 1.134 80 R CA 1.611 57.682 56.100 -0.049 0.000 0.952 80 R CB -0.555 29.675 30.300 -0.117 0.000 0.850 80 R HN 0.238 nan 8.270 nan 0.000 0.433 81 Y N 0.279 120.659 120.300 0.133 0.000 2.165 81 Y HA -0.121 4.429 4.550 -0.000 0.000 0.286 81 Y C 2.624 178.627 175.900 0.172 0.000 1.155 81 Y CA 1.430 59.610 58.100 0.133 0.000 1.164 81 Y CB -0.994 37.511 38.460 0.076 0.000 0.978 81 Y HN 0.189 nan 8.280 nan 0.000 0.513 82 G N -0.763 108.237 108.800 0.334 0.000 2.418 82 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 82 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 82 G C 1.681 176.793 174.900 0.353 0.000 1.158 82 G CA 1.124 46.395 45.100 0.286 0.000 0.771 82 G HN 0.332 nan 8.290 nan 0.000 0.545 83 M N 0.294 120.162 119.600 0.448 0.000 2.200 83 M HA 0.226 4.706 4.480 -0.000 0.000 0.265 83 M C 2.254 178.877 176.300 0.538 0.000 1.066 83 M CA 1.050 56.685 55.300 0.559 0.000 1.127 83 M CB -0.272 32.764 32.600 0.727 0.000 1.379 83 M HN 0.215 nan 8.290 nan 0.000 0.420 84 I N -0.681 120.158 120.570 0.448 0.000 2.252 84 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 84 I C 2.029 178.262 176.117 0.193 0.000 1.102 84 I CA 1.155 62.597 61.300 0.237 0.000 1.385 84 I CB -0.397 37.683 38.000 0.135 0.000 1.064 84 I HN 0.291 nan 8.210 nan 0.000 0.414 85 L N -0.605 120.756 121.223 0.229 0.000 2.093 85 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 85 L C 2.527 179.505 176.870 0.179 0.000 1.085 85 L CA 1.128 56.067 54.840 0.166 0.000 0.755 85 L CB -0.573 41.591 42.059 0.174 0.000 0.904 85 L HN 0.195 nan 8.230 nan 0.000 0.435 86 F N 1.016 121.038 119.950 0.119 0.000 2.095 86 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 86 F C 2.281 178.108 175.800 0.045 0.000 1.104 86 F CA 1.600 59.659 58.000 0.099 0.000 1.232 86 F CB -0.204 38.879 39.000 0.139 0.000 0.987 86 F HN -0.111 nan 8.300 nan 0.000 0.475 87 I N 0.019 120.563 120.570 -0.043 0.000 2.226 87 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 87 I C 2.401 178.318 176.117 -0.334 0.000 1.100 87 I CA 1.404 62.493 61.300 -0.351 0.000 1.374 87 I CB -0.477 37.451 38.000 -0.119 0.000 1.057 87 I HN 0.172 nan 8.210 nan 0.000 0.413 88 I N 0.594 121.089 120.570 -0.125 0.000 2.208 88 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 88 I C 2.815 178.884 176.117 -0.079 0.000 1.097 88 I CA 1.849 63.103 61.300 -0.077 0.000 1.363 88 I CB -0.449 37.542 38.000 -0.016 0.000 1.051 88 I HN 0.356 nan 8.210 nan 0.000 0.413 89 S N 0.591 116.229 115.700 -0.104 0.000 2.370 89 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 89 S C 1.812 176.359 174.600 -0.089 0.000 1.033 89 S CA 1.266 59.414 58.200 -0.085 0.000 1.011 89 S CB -0.463 62.692 63.200 -0.075 0.000 0.852 89 S HN 0.465 nan 8.310 nan 0.000 0.457 90 E N 0.801 120.854 120.200 -0.245 0.000 2.150 90 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 90 E C 2.301 179.064 176.600 0.273 0.000 0.985 90 E CA 1.048 57.416 56.400 -0.054 0.000 0.814 90 E CB -0.401 29.077 29.700 -0.369 0.000 0.752 90 E HN 0.486 nan 8.360 nan 0.000 0.466 91 V N 1.835 121.823 119.914 0.124 0.000 2.343 91 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 91 V C 2.374 178.613 176.094 0.240 0.000 1.051 91 V CA 1.120 63.587 62.300 0.279 0.000 1.036 91 V CB -0.335 31.544 31.823 0.093 0.000 0.654 91 V HN 0.267 nan 8.190 nan 0.000 0.451 92 L N -1.214 120.102 121.223 0.155 0.000 2.093 92 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 92 L C 2.308 179.294 176.870 0.192 0.000 1.085 92 L CA 2.029 56.951 54.840 0.137 0.000 0.755 92 L CB -1.123 40.990 42.059 0.091 0.000 0.904 92 L HN 0.402 nan 8.230 nan 0.000 0.435 93 F N 0.362 120.337 119.950 0.041 0.000 2.102 93 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 93 F C 2.369 178.182 175.800 0.021 0.000 1.105 93 F CA 1.461 59.435 58.000 -0.042 0.000 1.239 93 F CB -0.597 38.347 39.000 -0.093 0.000 0.991 93 F HN -0.069 nan 8.300 nan 0.000 0.474 94 F N 0.312 120.397 119.950 0.225 0.000 2.171 94 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 94 F C 2.493 178.499 175.800 0.344 0.000 1.090 94 F CA 1.836 60.004 58.000 0.280 0.000 1.293 94 F CB -1.097 38.111 39.000 0.346 0.000 1.013 94 F HN -0.133 nan 8.300 nan 0.000 0.486 95 T N -0.600 114.184 114.554 0.383 0.000 2.737 95 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 95 T C 2.305 177.174 174.700 0.281 0.000 1.040 95 T CA 1.369 63.651 62.100 0.303 0.000 1.142 95 T CB -0.992 67.967 68.868 0.151 0.000 0.861 95 T HN 0.483 nan 8.240 nan 0.000 0.456 96 G N 0.408 109.229 108.800 0.034 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 1.185 175.936 174.900 -0.249 0.000 1.146 96 G CA 0.423 45.411 45.100 -0.186 0.000 0.769 96 G HN 0.483 nan 8.290 nan 0.000 0.547 97 F N -0.237 119.689 119.950 -0.040 0.000 2.259 97 F HA 0.222 4.749 4.527 -0.000 0.000 0.298 97 F C 2.271 178.101 175.800 0.050 0.000 1.088 97 F CA 0.342 58.300 58.000 -0.068 0.000 1.358 97 F CB -0.446 38.427 39.000 -0.212 0.000 1.040 97 F HN 0.055 nan 8.300 nan 0.000 0.505 98 F N -1.431 118.712 119.950 0.322 0.000 2.146 98 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 98 F C 2.299 178.386 175.800 0.479 0.000 1.096 98 F CA 1.041 59.266 58.000 0.375 0.000 1.275 98 F CB -0.786 38.412 39.000 0.330 0.000 1.008 98 F HN 0.038 nan 8.300 nan 0.000 0.480 99 W N 1.367 122.865 121.300 0.330 0.000 2.335 99 W HA -0.234 4.426 4.660 -0.000 0.000 0.311 99 W C 2.382 178.992 176.519 0.152 0.000 1.213 99 W CA 2.026 59.491 57.345 0.201 0.000 1.274 99 W CB -1.025 28.474 29.460 0.064 0.000 1.148 99 W HN 0.007 nan 8.180 nan 0.000 0.498 100 A N -0.241 122.756 122.820 0.295 0.000 1.898 100 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 100 A C 2.007 179.699 177.584 0.180 0.000 1.181 100 A CA 1.558 53.679 52.037 0.140 0.000 0.620 100 A CB -1.577 17.449 19.000 0.043 0.000 0.819 100 A HN 0.298 nan 8.150 nan 0.000 0.442 101 F N -0.388 119.586 119.950 0.040 0.000 2.065 101 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 101 F C 2.131 177.796 175.800 -0.225 0.000 1.112 101 F CA 2.065 59.974 58.000 -0.151 0.000 1.212 101 F CB -0.662 38.154 39.000 -0.306 0.000 0.975 101 F HN 0.333 nan 8.300 nan 0.000 0.476 102 Y N -1.269 118.916 120.300 -0.191 0.000 2.293 102 Y HA -0.211 4.339 4.550 -0.000 0.000 0.291 102 Y C 2.639 178.401 175.900 -0.231 0.000 1.137 102 Y CA 1.628 59.520 58.100 -0.346 0.000 1.202 102 Y CB -0.721 37.664 38.460 -0.125 0.000 0.990 102 Y HN 0.277 nan 8.280 nan 0.000 0.537 103 H N -0.731 118.373 119.070 0.056 0.000 2.353 103 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 103 H C 2.156 177.433 175.328 -0.086 0.000 1.090 103 H CA 2.059 58.144 56.048 0.061 0.000 1.327 103 H CB 0.025 29.880 29.762 0.155 0.000 1.383 103 H HN 0.096 nan 8.280 nan 0.000 0.508 104 S N -0.877 114.770 115.700 -0.088 0.000 2.395 104 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 104 S C 2.255 176.581 174.600 -0.456 0.000 1.027 104 S CA 0.876 58.988 58.200 -0.146 0.000 0.965 104 S CB -0.075 63.088 63.200 -0.062 0.000 0.812 104 S HN 0.680 nan 8.310 nan 0.000 0.482 105 S N 1.556 116.666 115.700 -0.984 0.000 2.439 105 S HA 0.213 4.683 4.470 -0.000 0.000 0.224 105 S C 1.676 175.961 174.600 -0.526 0.000 1.029 105 S CA 0.158 57.475 58.200 -1.472 0.000 0.946 105 S CB -0.538 61.248 63.200 -2.356 0.000 0.797 105 S HN 0.361 nan 8.310 nan 0.000 0.504 106 L N 1.007 122.076 121.223 -0.256 0.000 2.395 106 L HA 0.297 4.637 4.340 -0.000 0.000 0.218 106 L C 1.327 178.152 176.870 -0.075 0.000 1.130 106 L CA 0.754 55.572 54.840 -0.036 0.000 0.826 106 L CB -0.200 41.861 42.059 0.004 0.000 0.941 106 L HN 0.480 nan 8.230 nan 0.000 0.451 107 A N 0.199 122.941 122.820 -0.129 0.000 3.317 107 A HA 0.439 4.759 4.320 -0.000 0.000 0.307 107 A C -2.480 175.081 177.584 -0.038 0.000 1.003 107 A CA -0.972 51.012 52.037 -0.087 0.000 0.882 107 A CB -0.282 18.623 19.000 -0.158 0.000 1.136 107 A HN -0.128 nan 8.150 nan 0.000 0.488 108 P HA 0.190 nan 4.420 nan 0.000 0.268 108 P C 0.619 177.962 177.300 0.071 0.000 1.204 108 P CA 0.619 63.791 63.100 0.120 0.000 0.768 108 P CB 0.818 32.641 31.700 0.205 0.000 0.842 109 T N 0.591 115.191 114.554 0.077 0.000 2.816 109 T HA 0.257 4.607 4.350 -0.000 0.000 0.282 109 T C -1.786 172.934 174.700 0.033 0.000 0.993 109 T CA -1.746 60.382 62.100 0.046 0.000 0.994 109 T CB 0.046 68.944 68.868 0.051 0.000 1.025 109 T HN 0.104 nan 8.240 nan 0.000 0.529 110 P HA -0.019 nan 4.420 nan 0.000 0.219 110 P C 1.141 178.443 177.300 0.004 0.000 1.146 110 P CA 0.877 63.982 63.100 0.008 0.000 0.808 110 P CB -0.010 31.693 31.700 0.006 0.000 0.779 111 E N -0.898 119.309 120.200 0.011 0.000 2.265 111 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 111 E C 1.658 178.252 176.600 -0.009 0.000 0.996 111 E CA 0.784 57.186 56.400 0.003 0.000 0.832 111 E CB -0.711 28.998 29.700 0.014 0.000 0.756 111 E HN 0.273 nan 8.360 nan 0.000 0.491 112 L N -1.468 119.753 121.223 -0.003 0.000 2.509 112 L HA 0.168 4.508 4.340 -0.000 0.000 0.222 112 L C 1.382 178.217 176.870 -0.057 0.000 1.123 112 L CA 0.538 55.358 54.840 -0.033 0.000 0.856 112 L CB -0.008 42.056 42.059 0.009 0.000 0.985 112 L HN 0.379 nan 8.230 nan 0.000 0.456 113 G N -0.672 108.107 108.800 -0.034 0.000 2.159 113 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.227 113 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.227 113 G C 0.885 175.771 174.900 -0.024 0.000 0.986 113 G CA -0.050 45.026 45.100 -0.040 0.000 0.651 113 G HN 0.563 nan 8.290 nan 0.000 0.523 114 G N -1.455 107.343 108.800 -0.003 0.000 2.179 114 G HA2 0.015 3.975 3.960 -0.000 0.000 0.257 114 G HA3 0.015 3.975 3.960 -0.000 0.000 0.257 114 G C 0.983 175.892 174.900 0.016 0.000 1.010 114 G CA 1.436 46.542 45.100 0.011 0.000 0.736 114 G HN 2.368 nan 8.290 nan 0.000 0.513 115 C N -3.058 116.251 119.300 0.015 0.000 3.080 115 C HA 0.911 5.371 4.460 -0.000 0.000 0.307 115 C C -0.221 174.812 174.990 0.071 0.000 1.311 115 C CA -1.786 57.243 59.018 0.018 0.000 1.533 115 C CB 2.020 29.734 27.740 -0.044 0.000 1.970 115 C HN 0.703 nan 8.230 nan 0.000 0.467 116 W N 2.009 123.234 121.300 -0.124 0.000 2.883 116 W HA 0.539 5.199 4.660 -0.000 0.000 0.335 116 W C -2.665 173.751 176.519 -0.172 0.000 1.083 116 W CA -1.650 55.613 57.345 -0.138 0.000 1.233 116 W CB 1.804 31.168 29.460 -0.160 0.000 1.412 116 W HN 0.700 nan 8.180 nan 0.000 0.490 117 P HA 0.203 nan 4.420 nan 0.000 0.269 117 P C -2.470 174.403 177.300 -0.712 0.000 1.215 117 P CA -0.725 61.768 63.100 -1.012 0.000 0.780 117 P CB -0.172 31.014 31.700 -0.856 0.000 0.898 118 P HA -0.009 nan 4.420 nan 0.000 0.269 118 P C -0.193 176.860 177.300 -0.412 0.000 1.211 118 P CA 0.349 63.164 63.100 -0.475 0.000 0.781 118 P CB 0.036 31.461 31.700 -0.458 0.000 0.877 119 T N 1.763 116.154 114.554 -0.271 0.000 2.934 119 T HA 0.298 4.648 4.350 -0.000 0.000 0.306 119 T C 1.420 175.953 174.700 -0.278 0.000 1.042 119 T CA 1.542 63.501 62.100 -0.235 0.000 1.145 119 T CB -0.419 68.362 68.868 -0.145 0.000 0.982 119 T HN 0.824 nan 8.240 nan 0.000 0.544 120 G N 2.639 111.244 108.800 -0.325 0.000 2.199 120 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.254 120 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.254 120 G C 0.149 174.728 174.900 -0.535 0.000 0.982 120 G CA -0.497 44.409 45.100 -0.323 0.000 0.632 120 G HN 0.630 nan 8.290 nan 0.000 0.529 121 I N 2.348 122.490 120.570 -0.715 0.000 2.331 121 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 121 I C -0.189 175.333 176.117 -0.992 0.000 0.998 121 I CA -0.664 60.139 61.300 -0.827 0.000 1.267 121 I CB 1.025 38.356 38.000 -1.115 0.000 1.386 121 I HN 0.102 nan 8.210 nan 0.000 0.476 122 H N 6.343 125.250 119.070 -0.272 0.000 2.691 122 H HA 0.361 4.917 4.556 -0.000 0.000 0.281 122 H C -2.258 173.013 175.328 -0.094 0.000 1.121 122 H CA -1.899 54.050 56.048 -0.165 0.000 1.254 122 H CB 0.735 30.460 29.762 -0.060 0.000 1.390 122 H HN 0.237 nan 8.280 nan 0.000 0.491 123 P HA 0.010 nan 4.420 nan 0.000 0.270 123 P C 0.612 178.025 177.300 0.188 0.000 1.223 123 P CA -0.323 62.745 63.100 -0.053 0.000 0.785 123 P CB 1.041 32.714 31.700 -0.046 0.000 0.923 124 L N 1.778 123.187 121.223 0.308 0.000 2.483 124 L HA 0.069 4.409 4.340 -0.000 0.000 0.275 124 L C 1.172 178.192 176.870 0.250 0.000 1.220 124 L CA -0.051 54.966 54.840 0.294 0.000 0.833 124 L CB -0.090 42.215 42.059 0.410 0.000 1.102 124 L HN 0.430 nan 8.230 nan 0.000 0.490 125 N N 3.401 122.221 118.700 0.199 0.000 2.420 125 N HA 0.104 4.844 4.740 -0.000 0.000 0.262 125 N C -1.716 173.910 175.510 0.194 0.000 1.144 125 N CA -1.774 51.373 53.050 0.162 0.000 0.952 125 N CB 1.253 39.807 38.487 0.111 0.000 1.081 125 N HN 0.280 nan 8.380 nan 0.000 0.480 126 P HA -0.071 nan 4.420 nan 0.000 0.230 126 P C 0.891 178.294 177.300 0.172 0.000 1.158 126 P CA 0.535 63.755 63.100 0.201 0.000 0.769 126 P CB 0.484 32.182 31.700 -0.002 0.000 0.807 127 L N -0.789 120.482 121.223 0.080 0.000 2.592 127 L HA 0.210 4.550 4.340 -0.000 0.000 0.227 127 L C 1.611 178.514 176.870 0.055 0.000 1.127 127 L CA 0.706 55.570 54.840 0.041 0.000 0.884 127 L CB -0.906 41.152 42.059 -0.002 0.000 1.065 127 L HN 0.060 nan 8.230 nan 0.000 0.457 128 E N -0.670 119.583 120.200 0.087 0.000 3.522 128 E HA 0.071 4.421 4.350 -0.000 0.000 0.375 128 E C 1.733 178.366 176.600 0.055 0.000 0.507 128 E CA -0.064 56.376 56.400 0.067 0.000 1.936 128 E CB 0.281 30.027 29.700 0.077 0.000 2.246 128 E HN -0.136 nan 8.360 nan 0.000 0.492 129 V N 2.105 122.056 119.914 0.061 0.000 2.407 129 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 129 V C -1.180 174.909 176.094 -0.008 0.000 1.055 129 V CA 1.911 64.213 62.300 0.004 0.000 1.049 129 V CB -1.415 30.408 31.823 0.000 0.000 0.662 129 V HN 0.319 nan 8.190 nan 0.000 0.455 130 P HA -0.160 nan 4.420 nan 0.000 0.216 130 P C 1.912 179.246 177.300 0.057 0.000 1.150 130 P CA 1.208 64.379 63.100 0.118 0.000 0.837 130 P CB -0.048 31.761 31.700 0.181 0.000 0.786 131 L N -0.882 120.367 121.223 0.045 0.000 2.056 131 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 131 L C 2.130 178.923 176.870 -0.129 0.000 1.078 131 L CA 1.620 56.390 54.840 -0.117 0.000 0.749 131 L CB -1.528 40.517 42.059 -0.023 0.000 0.901 131 L HN -0.137 nan 8.230 nan 0.000 0.433 132 L N 0.156 121.325 121.223 -0.091 0.000 1.989 132 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 132 L C 2.260 179.020 176.870 -0.183 0.000 1.071 132 L CA 1.880 56.650 54.840 -0.117 0.000 0.749 132 L CB -1.247 40.739 42.059 -0.122 0.000 0.890 132 L HN 0.373 nan 8.230 nan 0.000 0.431 133 N N -0.803 117.742 118.700 -0.257 0.000 2.205 133 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 133 N C 1.689 177.043 175.510 -0.260 0.000 1.015 133 N CA 1.843 54.680 53.050 -0.355 0.000 0.862 133 N CB -0.460 37.639 38.487 -0.645 0.000 0.986 133 N HN 0.489 nan 8.380 nan 0.000 0.429 134 T N 0.470 114.947 114.554 -0.127 0.000 2.708 134 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 134 T C 2.216 176.875 174.700 -0.068 0.000 1.037 134 T CA 1.755 63.843 62.100 -0.020 0.000 1.146 134 T CB -0.408 68.306 68.868 -0.258 0.000 0.865 134 T HN 0.484 nan 8.240 nan 0.000 0.435 135 S N 1.250 116.901 115.700 -0.080 0.000 2.383 135 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 135 S C 2.164 176.768 174.600 0.006 0.000 1.030 135 S CA 1.144 59.327 58.200 -0.028 0.000 1.002 135 S CB -0.957 62.232 63.200 -0.018 0.000 0.829 135 S HN 0.283 nan 8.310 nan 0.000 0.467 136 V N 1.983 121.892 119.914 -0.009 0.000 2.307 136 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 136 V C 2.608 178.735 176.094 0.054 0.000 1.045 136 V CA 1.808 64.143 62.300 0.057 0.000 1.024 136 V CB -0.727 31.109 31.823 0.022 0.000 0.651 136 V HN 0.483 nan 8.190 nan 0.000 0.449 137 L N -0.964 120.230 121.223 -0.048 0.000 2.072 137 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 137 L C 2.406 179.277 176.870 0.001 0.000 1.079 137 L CA 1.276 56.054 54.840 -0.103 0.000 0.752 137 L CB -0.501 41.339 42.059 -0.366 0.000 0.906 137 L HN 0.298 nan 8.230 nan 0.000 0.436 138 L N -0.130 121.104 121.223 0.019 0.000 2.012 138 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 138 L C 2.937 179.872 176.870 0.108 0.000 1.073 138 L CA 1.270 56.147 54.840 0.062 0.000 0.748 138 L CB -0.725 41.360 42.059 0.043 0.000 0.891 138 L HN 0.256 nan 8.230 nan 0.000 0.431 139 A N 0.207 123.087 122.820 0.100 0.000 1.892 139 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 139 A C 2.494 180.183 177.584 0.175 0.000 1.188 139 A CA 2.447 54.560 52.037 0.127 0.000 0.631 139 A CB -0.850 18.220 19.000 0.115 0.000 0.822 139 A HN 0.565 nan 8.150 nan 0.000 0.447 140 S N -0.779 115.046 115.700 0.209 0.000 2.453 140 S HA 0.096 4.566 4.470 -0.000 0.000 0.231 140 S C 1.916 176.725 174.600 0.349 0.000 1.005 140 S CA 1.163 59.534 58.200 0.285 0.000 0.949 140 S CB -0.821 62.645 63.200 0.445 0.000 0.774 140 S HN 0.691 nan 8.310 nan 0.000 0.510 141 G N 1.275 110.272 108.800 0.328 0.000 2.422 141 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.218 141 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.218 141 G C 1.353 176.470 174.900 0.362 0.000 1.140 141 G CA 0.877 46.212 45.100 0.393 0.000 0.775 141 G HN 0.480 nan 8.290 nan 0.000 0.545 142 V N 1.861 121.933 119.914 0.265 0.000 2.323 142 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 142 V C 3.226 179.502 176.094 0.302 0.000 1.041 142 V CA 2.211 64.660 62.300 0.248 0.000 1.025 142 V CB -0.475 31.455 31.823 0.178 0.000 0.656 142 V HN 0.575 nan 8.190 nan 0.000 0.451 143 S N 0.076 115.949 115.700 0.288 0.000 2.399 143 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 143 S C 2.022 176.761 174.600 0.232 0.000 1.022 143 S CA 1.693 60.091 58.200 0.329 0.000 0.983 143 S CB -0.661 62.690 63.200 0.252 0.000 0.803 143 S HN 0.546 nan 8.310 nan 0.000 0.480 144 I N 1.502 122.182 120.570 0.184 0.000 2.546 144 I HA -0.125 4.045 4.170 -0.000 0.000 0.255 144 I C 2.009 178.301 176.117 0.291 0.000 1.163 144 I CA 1.183 62.562 61.300 0.132 0.000 1.457 144 I CB -0.306 37.671 38.000 -0.039 0.000 1.092 144 I HN 0.307 nan 8.210 nan 0.000 0.434 145 T N 0.108 114.884 114.554 0.371 0.000 2.812 145 T HA -0.213 4.137 4.350 -0.000 0.000 0.264 145 T C 1.314 176.325 174.700 0.519 0.000 1.042 145 T CA 1.308 63.691 62.100 0.471 0.000 1.140 145 T CB -0.429 68.701 68.868 0.438 0.000 0.870 145 T HN 0.591 nan 8.240 nan 0.000 0.445 146 W N 2.807 124.246 121.300 0.230 0.000 2.335 146 W HA -0.094 4.566 4.660 -0.000 0.000 0.311 146 W C 2.538 179.144 176.519 0.145 0.000 1.213 146 W CA 0.897 58.338 57.345 0.160 0.000 1.274 146 W CB -1.197 28.317 29.460 0.090 0.000 1.148 146 W HN 0.265 nan 8.180 nan 0.000 0.498 147 A N -0.378 122.387 122.820 -0.092 0.000 1.892 147 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 147 A C 2.219 179.657 177.584 -0.243 0.000 1.188 147 A CA 2.161 54.035 52.037 -0.272 0.000 0.631 147 A CB -1.709 17.238 19.000 -0.087 0.000 0.822 147 A HN 0.672 nan 8.150 nan 0.000 0.447 148 H N -1.894 117.113 119.070 -0.105 0.000 2.321 148 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 148 H C 2.115 177.276 175.328 -0.278 0.000 1.087 148 H CA 1.597 57.490 56.048 -0.257 0.000 1.319 148 H CB -0.122 29.702 29.762 0.104 0.000 1.379 148 H HN 0.654 nan 8.280 nan 0.000 0.501 149 H N -0.313 118.704 119.070 -0.089 0.000 2.387 149 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 149 H C 2.570 177.848 175.328 -0.084 0.000 1.090 149 H CA 1.284 57.264 56.048 -0.113 0.000 1.332 149 H CB 0.090 29.879 29.762 0.045 0.000 1.386 149 H HN 0.330 nan 8.280 nan 0.000 0.516 150 S N 0.794 116.533 115.700 0.064 0.000 2.368 150 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 150 S C 2.263 176.786 174.600 -0.128 0.000 1.030 150 S CA 0.817 59.021 58.200 0.007 0.000 0.999 150 S CB -0.337 62.826 63.200 -0.061 0.000 0.844 150 S HN 0.158 nan 8.310 nan 0.000 0.459 151 L N 1.714 122.754 121.223 -0.306 0.000 2.017 151 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 151 L C 2.152 178.864 176.870 -0.264 0.000 1.073 151 L CA 1.780 56.390 54.840 -0.384 0.000 0.745 151 L CB -0.584 41.015 42.059 -0.766 0.000 0.894 151 L HN 0.300 nan 8.230 nan 0.000 0.432 152 M N -1.167 118.262 119.600 -0.284 0.000 2.279 152 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 152 M C 1.540 177.816 176.300 -0.041 0.000 1.062 152 M CA 1.484 56.706 55.300 -0.129 0.000 1.099 152 M CB -0.280 32.191 32.600 -0.215 0.000 1.394 152 M HN 0.318 nan 8.290 nan 0.000 0.426 153 E N -0.515 119.666 120.200 -0.032 0.000 2.479 153 E HA 0.121 4.471 4.350 -0.000 0.000 0.193 153 E C 0.952 177.564 176.600 0.020 0.000 1.049 153 E CA 0.220 56.631 56.400 0.019 0.000 0.870 153 E CB 0.334 30.066 29.700 0.052 0.000 0.944 153 E HN 0.637 nan 8.360 nan 0.000 0.492 154 G N 2.591 111.389 108.800 -0.003 0.000 2.137 154 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.237 154 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.237 154 G C -0.208 174.698 174.900 0.009 0.000 1.002 154 G CA 0.249 45.355 45.100 0.010 0.000 0.702 154 G HN 0.273 nan 8.290 nan 0.000 0.515 155 D N -0.043 120.358 120.400 0.003 0.000 2.456 155 D HA 0.344 4.984 4.640 -0.000 0.000 0.219 155 D C 1.485 177.753 176.300 -0.054 0.000 1.126 155 D CA -0.639 53.373 54.000 0.020 0.000 0.890 155 D CB 0.502 41.376 40.800 0.124 0.000 1.025 155 D HN 0.373 nan 8.370 nan 0.000 0.511 156 R N 3.888 124.337 120.500 -0.085 0.000 2.066 156 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 156 R C 1.844 178.017 176.300 -0.212 0.000 1.131 156 R CA 1.241 57.241 56.100 -0.167 0.000 0.955 156 R CB 0.135 30.340 30.300 -0.159 0.000 0.851 156 R HN 0.273 nan 8.270 nan 0.000 0.432 157 K N -0.724 119.552 120.400 -0.208 0.000 2.057 157 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 157 K C 1.723 178.177 176.600 -0.243 0.000 1.050 157 K CA 1.782 57.913 56.287 -0.259 0.000 0.935 157 K CB -0.084 32.217 32.500 -0.332 0.000 0.715 157 K HN 0.420 nan 8.250 nan 0.000 0.439 158 H N -0.435 118.597 119.070 -0.063 0.000 2.436 158 H HA -0.032 4.524 4.556 -0.000 0.000 0.294 158 H C 2.008 177.115 175.328 -0.367 0.000 1.048 158 H CA 1.130 57.139 56.048 -0.064 0.000 1.353 158 H CB 0.159 30.042 29.762 0.202 0.000 1.414 158 H HN 0.146 nan 8.280 nan 0.000 0.536 159 M N 0.843 120.306 119.600 -0.228 0.000 2.080 159 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 159 M C 1.844 177.951 176.300 -0.321 0.000 1.068 159 M CA 1.595 56.677 55.300 -0.363 0.000 1.109 159 M CB -0.591 31.800 32.600 -0.348 0.000 1.342 159 M HN 0.349 nan 8.290 nan 0.000 0.405 160 L N -0.248 120.818 121.223 -0.261 0.000 2.046 160 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 160 L C 2.704 179.584 176.870 0.017 0.000 1.077 160 L CA 1.797 56.533 54.840 -0.173 0.000 0.747 160 L CB -0.736 41.144 42.059 -0.298 0.000 0.896 160 L HN 0.463 nan 8.230 nan 0.000 0.432 161 Q N -0.068 119.683 119.800 -0.082 0.000 2.119 161 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 161 Q C 2.223 178.142 176.000 -0.134 0.000 0.972 161 Q CA 1.629 57.427 55.803 -0.009 0.000 0.847 161 Q CB -0.036 28.736 28.738 0.056 0.000 0.903 161 Q HN 0.507 nan 8.270 nan 0.000 0.433 162 A N 0.704 123.155 122.820 -0.615 0.000 1.930 162 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 162 A C 1.947 179.364 177.584 -0.277 0.000 1.175 162 A CA 1.090 52.641 52.037 -0.810 0.000 0.627 162 A CB -0.582 17.498 19.000 -1.532 0.000 0.815 162 A HN 0.470 nan 8.150 nan 0.000 0.443 163 L N -1.496 119.626 121.223 -0.169 0.000 2.056 163 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 163 L C 2.132 178.974 176.870 -0.047 0.000 1.078 163 L CA 1.950 56.769 54.840 -0.034 0.000 0.749 163 L CB -0.912 41.212 42.059 0.108 0.000 0.901 163 L HN 0.431 nan 8.230 nan 0.000 0.433 164 F N 0.162 120.064 119.950 -0.080 0.000 2.091 164 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 164 F C 2.256 177.947 175.800 -0.182 0.000 1.103 164 F CA 2.046 59.901 58.000 -0.241 0.000 1.228 164 F CB -0.355 38.549 39.000 -0.160 0.000 0.984 164 F HN 0.082 nan 8.300 nan 0.000 0.477 165 I N -0.342 120.151 120.570 -0.129 0.000 2.208 165 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 165 I C 2.247 178.250 176.117 -0.191 0.000 1.097 165 I CA 1.901 63.124 61.300 -0.128 0.000 1.363 165 I CB -0.782 37.278 38.000 0.101 0.000 1.051 165 I HN 0.192 nan 8.210 nan 0.000 0.413 166 T N 1.026 115.470 114.554 -0.184 0.000 2.708 166 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 166 T C 1.886 176.368 174.700 -0.363 0.000 1.037 166 T CA 1.445 63.409 62.100 -0.226 0.000 1.146 166 T CB -0.310 68.368 68.868 -0.316 0.000 0.865 166 T HN 0.237 nan 8.240 nan 0.000 0.435 167 I N 1.257 121.554 120.570 -0.455 0.000 2.163 167 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 167 I C 2.748 178.636 176.117 -0.382 0.000 1.085 167 I CA 1.206 62.225 61.300 -0.467 0.000 1.347 167 I CB -0.820 36.885 38.000 -0.491 0.000 1.044 167 I HN 0.230 nan 8.210 nan 0.000 0.408 168 T N 1.339 115.580 114.554 -0.522 0.000 2.759 168 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 168 T C 1.925 176.549 174.700 -0.127 0.000 1.042 168 T CA 1.346 63.208 62.100 -0.396 0.000 1.140 168 T CB -0.345 68.208 68.868 -0.525 0.000 0.864 168 T HN 0.243 nan 8.240 nan 0.000 0.455 169 L N 0.504 121.694 121.223 -0.056 0.000 2.056 169 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 169 L C 3.012 180.013 176.870 0.219 0.000 1.078 169 L CA 1.306 56.226 54.840 0.132 0.000 0.749 169 L CB -0.928 41.218 42.059 0.145 0.000 0.901 169 L HN 0.347 nan 8.230 nan 0.000 0.433 170 G N -0.446 108.462 108.800 0.179 0.000 2.421 170 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 170 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 170 G C 1.585 176.622 174.900 0.230 0.000 1.171 170 G CA 0.970 46.265 45.100 0.325 0.000 0.775 170 G HN 0.186 nan 8.290 nan 0.000 0.543 171 V N -0.062 119.913 119.914 0.102 0.000 2.343 171 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 171 V C 2.324 178.522 176.094 0.173 0.000 1.051 171 V CA 1.741 64.099 62.300 0.097 0.000 1.036 171 V CB -0.728 31.098 31.823 0.004 0.000 0.654 171 V HN 0.454 nan 8.190 nan 0.000 0.451 172 Y N 0.432 120.741 120.300 0.014 0.000 2.165 172 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 172 Y C 2.274 178.179 175.900 0.008 0.000 1.155 172 Y CA 1.509 59.610 58.100 0.001 0.000 1.164 172 Y CB -0.746 37.712 38.460 -0.004 0.000 0.978 172 Y HN 0.309 nan 8.280 nan 0.000 0.513 173 F N 0.346 120.254 119.950 -0.069 0.000 2.102 173 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 173 F C 2.259 177.939 175.800 -0.199 0.000 1.105 173 F CA 2.437 60.283 58.000 -0.255 0.000 1.239 173 F CB -0.722 38.142 39.000 -0.225 0.000 0.991 173 F HN -0.047 nan 8.300 nan 0.000 0.474 174 T N 1.792 116.457 114.554 0.185 0.000 2.684 174 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 174 T C 2.088 176.738 174.700 -0.083 0.000 1.036 174 T CA 1.941 64.082 62.100 0.069 0.000 1.148 174 T CB -0.568 68.376 68.868 0.127 0.000 0.863 174 T HN 0.264 nan 8.240 nan 0.000 0.436 175 L N 0.176 121.375 121.223 -0.040 0.000 2.093 175 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 175 L C 2.505 179.306 176.870 -0.115 0.000 1.085 175 L CA 0.951 55.768 54.840 -0.039 0.000 0.755 175 L CB -0.626 41.464 42.059 0.052 0.000 0.904 175 L HN 0.241 nan 8.230 nan 0.000 0.435 176 L N -0.526 120.554 121.223 -0.239 0.000 2.012 176 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 176 L C 2.710 179.392 176.870 -0.314 0.000 1.073 176 L CA 1.313 55.957 54.840 -0.327 0.000 0.748 176 L CB -0.379 41.344 42.059 -0.560 0.000 0.891 176 L HN 0.280 nan 8.230 nan 0.000 0.431 177 Q N -0.303 119.210 119.800 -0.477 0.000 2.123 177 Q HA -0.119 4.221 4.340 -0.000 0.000 0.199 177 Q C 2.171 177.965 176.000 -0.343 0.000 0.966 177 Q CA 1.669 57.198 55.803 -0.457 0.000 0.845 177 Q CB -0.150 28.198 28.738 -0.650 0.000 0.907 177 Q HN 0.445 nan 8.270 nan 0.000 0.439 178 A N -0.525 122.144 122.820 -0.251 0.000 1.902 178 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 178 A C 2.272 179.893 177.584 0.062 0.000 1.181 178 A CA 1.883 53.859 52.037 -0.103 0.000 0.623 178 A CB -1.172 17.797 19.000 -0.052 0.000 0.818 178 A HN 0.435 nan 8.150 nan 0.000 0.443 179 S N -0.811 114.908 115.700 0.032 0.000 2.368 179 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 179 S C 1.980 176.688 174.600 0.179 0.000 1.030 179 S CA 1.534 59.797 58.200 0.106 0.000 0.999 179 S CB -0.387 62.843 63.200 0.050 0.000 0.844 179 S HN 0.562 nan 8.310 nan 0.000 0.459 180 E N -0.036 120.254 120.200 0.151 0.000 2.077 180 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 180 E C 1.882 178.737 176.600 0.425 0.000 0.989 180 E CA 1.076 57.628 56.400 0.254 0.000 0.800 180 E CB -0.422 29.455 29.700 0.296 0.000 0.746 180 E HN 0.608 nan 8.360 nan 0.000 0.452 181 Y N 0.045 120.500 120.300 0.258 0.000 2.145 181 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 181 Y C 2.303 178.304 175.900 0.168 0.000 1.145 181 Y CA 0.770 59.066 58.100 0.327 0.000 1.148 181 Y CB -1.230 37.410 38.460 0.299 0.000 0.981 181 Y HN 0.189 nan 8.280 nan 0.000 0.507 182 Y N 1.036 121.473 120.300 0.228 0.000 2.181 182 Y HA -0.217 4.333 4.550 -0.000 0.000 0.288 182 Y C 2.124 178.049 175.900 0.041 0.000 1.146 182 Y CA 1.792 59.947 58.100 0.090 0.000 1.164 182 Y CB 0.082 38.586 38.460 0.073 0.000 0.982 182 Y HN 0.017 nan 8.280 nan 0.000 0.515 183 E N 0.727 120.955 120.200 0.046 0.000 2.285 183 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 183 E C 0.808 177.320 176.600 -0.147 0.000 0.997 183 E CA 0.641 56.996 56.400 -0.075 0.000 0.845 183 E CB -0.487 29.240 29.700 0.045 0.000 0.782 183 E HN 0.400 nan 8.360 nan 0.000 0.491 184 A N 3.266 125.996 122.820 -0.149 0.000 2.546 184 A HA 0.098 4.418 4.320 -0.000 0.000 0.243 184 A C -1.188 176.139 177.584 -0.428 0.000 1.063 184 A CA -0.732 51.070 52.037 -0.392 0.000 0.757 184 A CB 0.124 18.763 19.000 -0.601 0.000 0.991 184 A HN -0.050 nan 8.150 nan 0.000 0.503 185 P HA 0.067 nan 4.420 nan 0.000 0.236 185 P C -0.077 177.167 177.300 -0.095 0.000 1.177 185 P CA 0.598 63.590 63.100 -0.179 0.000 0.773 185 P CB -0.156 31.524 31.700 -0.033 0.000 0.878 186 F N -0.177 119.774 119.950 0.001 0.000 2.497 186 F HA 0.775 5.302 4.527 -0.000 0.000 0.331 186 F C 0.440 176.334 175.800 0.156 0.000 1.060 186 F CA -1.022 56.998 58.000 0.034 0.000 0.989 186 F CB 0.409 39.401 39.000 -0.013 0.000 1.245 186 F HN -0.254 nan 8.300 nan 0.000 0.486 187 T N -1.577 113.182 114.554 0.343 0.000 2.742 187 T HA 0.400 4.750 4.350 -0.000 0.000 0.282 187 T C 0.478 175.355 174.700 0.295 0.000 1.025 187 T CA -0.652 61.502 62.100 0.091 0.000 1.020 187 T CB 1.392 70.221 68.868 -0.065 0.000 1.317 187 T HN 0.914 nan 8.240 nan 0.000 0.538 188 I N 1.069 121.636 120.570 -0.006 0.000 2.614 188 I HA -0.084 4.086 4.170 -0.000 0.000 0.258 188 I C 2.074 178.285 176.117 0.156 0.000 1.189 188 I CA 1.503 62.926 61.300 0.205 0.000 1.462 188 I CB -0.038 37.973 38.000 0.017 0.000 1.092 188 I HN 0.814 nan 8.210 nan 0.000 0.442 189 S N -1.396 114.352 115.700 0.079 0.000 2.575 189 S HA 0.059 4.529 4.470 -0.000 0.000 0.215 189 S C 0.550 175.198 174.600 0.081 0.000 0.966 189 S CA -0.290 57.944 58.200 0.057 0.000 0.911 189 S CB -0.312 62.894 63.200 0.009 0.000 0.780 189 S HN 0.272 nan 8.310 nan 0.000 0.514 190 D N 3.057 123.541 120.400 0.140 0.000 2.801 190 D HA 0.448 5.088 4.640 -0.000 0.000 0.232 190 D C 1.300 177.665 176.300 0.108 0.000 1.128 190 D CA 0.810 54.881 54.000 0.119 0.000 1.003 190 D CB -0.134 40.759 40.800 0.156 0.000 1.110 190 D HN 0.556 nan 8.370 nan 0.000 0.477 191 G N -0.122 108.732 108.800 0.089 0.000 2.645 191 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.246 191 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.246 191 G C 1.000 175.987 174.900 0.146 0.000 1.322 191 G CA -0.162 44.992 45.100 0.090 0.000 0.898 191 G HN 0.368 nan 8.290 nan 0.000 0.573 192 V N 0.019 120.036 119.914 0.172 0.000 2.970 192 V HA 0.055 4.175 4.120 -0.000 0.000 0.260 192 V C 2.133 178.432 176.094 0.341 0.000 1.100 192 V CA 2.642 65.090 62.300 0.248 0.000 1.122 192 V CB -0.822 31.161 31.823 0.268 0.000 0.721 192 V HN 0.700 nan 8.190 nan 0.000 0.483 193 Y N 1.358 121.726 120.300 0.114 0.000 2.114 193 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 193 Y C 2.320 178.248 175.900 0.046 0.000 1.143 193 Y CA 2.254 60.351 58.100 -0.005 0.000 1.135 193 Y CB -0.713 37.447 38.460 -0.501 0.000 0.980 193 Y HN 0.264 nan 8.280 nan 0.000 0.499 194 G N -1.296 107.662 108.800 0.264 0.000 2.408 194 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 194 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 194 G C 1.784 176.897 174.900 0.355 0.000 1.150 194 G CA 1.018 46.348 45.100 0.383 0.000 0.776 194 G HN 0.442 nan 8.290 nan 0.000 0.542 195 S N 0.563 116.417 115.700 0.257 0.000 2.345 195 S HA -0.154 4.316 4.470 -0.000 0.000 0.220 195 S C 2.782 177.507 174.600 0.208 0.000 1.031 195 S CA 2.082 60.422 58.200 0.233 0.000 0.996 195 S CB -0.682 62.633 63.200 0.190 0.000 0.882 195 S HN 0.705 nan 8.310 nan 0.000 0.445 196 T N 0.184 114.848 114.554 0.183 0.000 2.746 196 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 196 T C 1.599 176.288 174.700 -0.020 0.000 1.039 196 T CA 1.096 63.281 62.100 0.141 0.000 1.142 196 T CB -0.722 68.319 68.868 0.287 0.000 0.866 196 T HN 0.303 nan 8.240 nan 0.000 0.444 197 F N 1.084 120.864 119.950 -0.284 0.000 2.084 197 F HA 0.122 4.649 4.527 -0.000 0.000 0.296 197 F C 1.878 177.471 175.800 -0.344 0.000 1.111 197 F CA 1.101 58.806 58.000 -0.492 0.000 1.224 197 F CB -0.325 38.208 39.000 -0.780 0.000 0.991 197 F HN 0.117 nan 8.300 nan 0.000 0.471 198 F N -0.922 119.163 119.950 0.225 0.000 2.293 198 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 198 F C 2.192 178.006 175.800 0.023 0.000 1.089 198 F CA 0.834 58.894 58.000 0.100 0.000 1.377 198 F CB -0.539 38.498 39.000 0.060 0.000 1.051 198 F HN -0.236 nan 8.300 nan 0.000 0.511 199 V N -0.214 119.800 119.914 0.165 0.000 2.379 199 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 199 V C 2.482 178.550 176.094 -0.043 0.000 1.044 199 V CA 1.783 64.118 62.300 0.059 0.000 1.036 199 V CB -1.096 30.791 31.823 0.106 0.000 0.664 199 V HN 0.331 nan 8.190 nan 0.000 0.453 200 A N 0.790 123.547 122.820 -0.105 0.000 1.873 200 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 200 A C 2.496 180.133 177.584 0.088 0.000 1.186 200 A CA 2.436 54.397 52.037 -0.126 0.000 0.616 200 A CB -1.024 17.816 19.000 -0.267 0.000 0.823 200 A HN 0.611 nan 8.150 nan 0.000 0.442 201 T N -2.916 111.629 114.554 -0.014 0.000 2.951 201 T HA 0.091 4.441 4.350 -0.000 0.000 0.268 201 T C 1.815 176.771 174.700 0.427 0.000 1.073 201 T CA 1.506 63.738 62.100 0.220 0.000 1.134 201 T CB -0.577 68.305 68.868 0.024 0.000 0.884 201 T HN 0.371 nan 8.240 nan 0.000 0.479 202 G N 0.279 109.297 108.800 0.364 0.000 2.394 202 G HA2 0.003 3.963 3.960 -0.000 0.000 0.214 202 G HA3 0.003 3.963 3.960 -0.000 0.000 0.214 202 G C 1.175 176.216 174.900 0.235 0.000 1.176 202 G CA 0.240 45.553 45.100 0.354 0.000 0.786 202 G HN 0.463 nan 8.290 nan 0.000 0.533 203 F N 0.509 120.612 119.950 0.255 0.000 2.234 203 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 203 F C 2.426 178.626 175.800 0.667 0.000 1.087 203 F CA 1.220 59.431 58.000 0.351 0.000 1.340 203 F CB -0.389 38.646 39.000 0.058 0.000 1.031 203 F HN 0.261 nan 8.300 nan 0.000 0.500 204 H N -0.247 119.273 119.070 0.749 0.000 2.321 204 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 204 H C 2.391 177.969 175.328 0.418 0.000 1.087 204 H CA 1.580 57.948 56.048 0.534 0.000 1.319 204 H CB -0.553 29.390 29.762 0.302 0.000 1.379 204 H HN 0.318 nan 8.280 nan 0.000 0.501 205 G N 1.544 110.544 108.800 0.332 0.000 2.440 205 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 205 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 205 G C 1.856 176.859 174.900 0.173 0.000 1.154 205 G CA 0.833 46.065 45.100 0.220 0.000 0.767 205 G HN 0.436 nan 8.290 nan 0.000 0.552 206 L N 0.144 121.510 121.223 0.238 0.000 2.043 206 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 206 L C 2.519 179.509 176.870 0.201 0.000 1.075 206 L CA 2.248 57.211 54.840 0.204 0.000 0.752 206 L CB -0.749 41.437 42.059 0.211 0.000 0.891 206 L HN 0.341 nan 8.230 nan 0.000 0.432 207 H N -2.019 117.210 119.070 0.266 0.000 2.462 207 H HA -0.016 4.540 4.556 -0.000 0.000 0.292 207 H C 2.157 177.578 175.328 0.155 0.000 1.049 207 H CA 1.363 57.599 56.048 0.314 0.000 1.334 207 H CB 0.007 29.946 29.762 0.296 0.000 1.404 207 H HN 0.214 nan 8.280 nan 0.000 0.544 208 V N 0.201 120.129 119.914 0.023 0.000 2.453 208 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 208 V C 2.178 178.413 176.094 0.236 0.000 1.048 208 V CA 1.533 63.818 62.300 -0.026 0.000 1.049 208 V CB -0.322 31.353 31.823 -0.247 0.000 0.672 208 V HN 0.392 nan 8.190 nan 0.000 0.457 209 I N -0.404 120.277 120.570 0.186 0.000 2.252 209 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 209 I C 2.232 178.467 176.117 0.197 0.000 1.102 209 I CA 1.705 63.110 61.300 0.175 0.000 1.385 209 I CB -0.245 37.832 38.000 0.129 0.000 1.064 209 I HN 0.222 nan 8.210 nan 0.000 0.414 210 I N 0.503 121.210 120.570 0.227 0.000 2.226 210 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 210 I C 2.621 178.930 176.117 0.320 0.000 1.100 210 I CA 1.688 63.122 61.300 0.224 0.000 1.374 210 I CB -0.841 37.299 38.000 0.232 0.000 1.057 210 I HN 0.265 nan 8.210 nan 0.000 0.413 211 G N -0.408 108.727 108.800 0.559 0.000 2.408 211 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 211 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 211 G C 1.765 176.877 174.900 0.353 0.000 1.150 211 G CA 0.793 46.315 45.100 0.703 0.000 0.776 211 G HN 0.325 nan 8.290 nan 0.000 0.542 212 S N 0.260 116.129 115.700 0.282 0.000 2.368 212 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 212 S C 2.571 177.173 174.600 0.002 0.000 1.029 212 S CA 1.644 59.829 58.200 -0.025 0.000 0.988 212 S CB -0.366 62.870 63.200 0.059 0.000 0.838 212 S HN 0.432 nan 8.310 nan 0.000 0.462 213 T N 2.031 116.644 114.554 0.098 0.000 2.746 213 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 213 T C 1.432 176.214 174.700 0.138 0.000 1.039 213 T CA 0.896 63.055 62.100 0.098 0.000 1.142 213 T CB -0.352 68.571 68.868 0.091 0.000 0.866 213 T HN 0.340 nan 8.240 nan 0.000 0.444 214 F N 1.701 121.601 119.950 -0.083 0.000 2.171 214 F HA 0.082 4.609 4.527 -0.000 0.000 0.300 214 F C 1.878 177.594 175.800 -0.140 0.000 1.090 214 F CA 0.623 58.526 58.000 -0.162 0.000 1.293 214 F CB -0.856 38.008 39.000 -0.226 0.000 1.013 214 F HN 0.119 nan 8.300 nan 0.000 0.486 215 L N -0.704 120.474 121.223 -0.076 0.000 2.156 215 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 215 L C 2.455 179.301 176.870 -0.039 0.000 1.095 215 L CA 0.830 55.530 54.840 -0.233 0.000 0.770 215 L CB -0.481 41.312 42.059 -0.444 0.000 0.914 215 L HN 0.049 nan 8.230 nan 0.000 0.439 216 I N -1.013 119.562 120.570 0.009 0.000 2.315 216 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 216 I C 2.400 178.697 176.117 0.300 0.000 1.117 216 I CA 0.836 62.202 61.300 0.110 0.000 1.404 216 I CB -0.134 37.938 38.000 0.119 0.000 1.071 216 I HN -0.017 nan 8.210 nan 0.000 0.419 217 V N 0.134 120.204 119.914 0.261 0.000 2.295 217 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 217 V C 2.560 178.801 176.094 0.245 0.000 1.049 217 V CA 1.917 64.383 62.300 0.276 0.000 1.024 217 V CB -0.632 31.311 31.823 0.201 0.000 0.648 217 V HN 0.571 nan 8.190 nan 0.000 0.447 218 C N -0.656 118.782 119.300 0.231 0.000 2.413 218 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 218 C C 2.535 177.671 174.990 0.242 0.000 1.265 218 C CA 1.108 60.317 59.018 0.319 0.000 1.752 218 C CB -1.283 26.618 27.740 0.269 0.000 1.998 218 C HN 0.652 nan 8.230 nan 0.000 0.489 219 F N 0.789 120.726 119.950 -0.021 0.000 2.095 219 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 219 F C 1.963 177.567 175.800 -0.326 0.000 1.104 219 F CA 1.765 59.645 58.000 -0.199 0.000 1.232 219 F CB -0.497 38.297 39.000 -0.343 0.000 0.987 219 F HN 0.159 nan 8.300 nan 0.000 0.475 220 F N 0.576 120.587 119.950 0.101 0.000 2.234 220 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 220 F C 2.466 178.074 175.800 -0.320 0.000 1.087 220 F CA 1.287 59.241 58.000 -0.077 0.000 1.340 220 F CB -0.752 38.270 39.000 0.038 0.000 1.031 220 F HN -0.155 nan 8.300 nan 0.000 0.500 221 R N -0.356 119.992 120.500 -0.255 0.000 2.096 221 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 221 R C 2.137 177.954 176.300 -0.806 0.000 1.127 221 R CA 1.431 57.068 56.100 -0.771 0.000 0.968 221 R CB -0.477 29.367 30.300 -0.760 0.000 0.861 221 R HN 0.215 nan 8.270 nan 0.000 0.440 222 Q N 1.261 120.739 119.800 -0.536 0.000 2.083 222 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 222 Q C 1.934 177.578 176.000 -0.594 0.000 0.969 222 Q CA 1.405 56.956 55.803 -0.419 0.000 0.838 222 Q CB -0.278 28.298 28.738 -0.270 0.000 0.900 222 Q HN 0.323 nan 8.270 nan 0.000 0.436 223 L N 0.102 120.942 121.223 -0.638 0.000 2.127 223 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 223 L C 1.641 178.251 176.870 -0.434 0.000 1.089 223 L CA 1.425 55.910 54.840 -0.591 0.000 0.757 223 L CB -0.181 41.621 42.059 -0.428 0.000 0.899 223 L HN 0.171 nan 8.230 nan 0.000 0.434 224 K N -0.617 119.607 120.400 -0.293 0.000 2.437 224 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 224 K C -0.290 176.485 176.600 0.291 0.000 1.024 224 K CA -0.131 56.172 56.287 0.026 0.000 1.148 224 K CB 0.222 32.666 32.500 -0.093 0.000 0.860 224 K HN 0.031 nan 8.250 nan 0.000 0.515 225 F N -0.781 119.106 119.950 -0.105 0.000 3.018 225 F HA -0.312 4.215 4.527 -0.000 0.000 0.287 225 F C 0.954 176.785 175.800 0.052 0.000 0.813 225 F CA 0.547 58.535 58.000 -0.021 0.000 1.209 225 F CB -2.801 36.209 39.000 0.016 0.000 1.321 225 F HN 0.435 nan 8.300 nan 0.000 0.477 226 H N -1.864 117.120 119.070 -0.143 0.000 2.423 226 H HA -0.012 4.544 4.556 -0.000 0.000 0.297 226 H C 0.872 176.106 175.328 -0.157 0.000 1.075 226 H CA 0.569 56.480 56.048 -0.229 0.000 1.342 226 H CB 0.124 29.569 29.762 -0.528 0.000 1.395 226 H HN 0.081 nan 8.280 nan 0.000 0.530 227 F N 1.503 121.537 119.950 0.140 0.000 2.399 227 F HA 0.130 4.657 4.527 -0.000 0.000 0.342 227 F C 1.205 177.071 175.800 0.109 0.000 1.106 227 F CA -0.795 57.266 58.000 0.102 0.000 1.196 227 F CB 0.872 39.888 39.000 0.027 0.000 1.163 227 F HN -0.064 nan 8.300 nan 0.000 0.547 228 T N -2.380 112.395 114.554 0.368 0.000 2.922 228 T HA 0.341 4.691 4.350 -0.000 0.000 0.281 228 T C 0.983 175.863 174.700 0.300 0.000 1.005 228 T CA -0.120 62.139 62.100 0.265 0.000 0.982 228 T CB 1.211 70.202 68.868 0.205 0.000 1.158 228 T HN 0.498 nan 8.240 nan 0.000 0.566 229 S N -0.116 115.705 115.700 0.201 0.000 2.481 229 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 229 S C 1.422 176.177 174.600 0.258 0.000 0.996 229 S CA 0.304 58.604 58.200 0.166 0.000 0.942 229 S CB -0.472 62.782 63.200 0.089 0.000 0.768 229 S HN 0.731 nan 8.310 nan 0.000 0.520 230 N N 0.403 119.230 118.700 0.211 0.000 2.227 230 N HA 0.094 4.834 4.740 -0.000 0.000 0.196 230 N C -0.712 174.753 175.510 -0.074 0.000 1.142 230 N CA 0.155 53.263 53.050 0.097 0.000 0.887 230 N CB 0.513 39.044 38.487 0.074 0.000 1.022 230 N HN 0.603 nan 8.380 nan 0.000 0.500 231 H N 0.268 119.288 119.070 -0.084 0.000 2.970 231 H HA 0.194 4.750 4.556 -0.000 0.000 0.315 231 H C -0.699 174.643 175.328 0.024 0.000 0.992 231 H CA -0.415 55.572 56.048 -0.103 0.000 1.363 231 H CB 0.242 30.033 29.762 0.048 0.000 1.532 231 H HN 0.195 nan 8.280 nan 0.000 0.514 232 H N 4.273 123.577 119.070 0.391 0.000 3.549 232 H HA -0.052 4.504 4.556 -0.000 0.000 0.200 232 H C -0.479 174.866 175.328 0.028 0.000 1.260 232 H CA -0.399 55.723 56.048 0.123 0.000 1.307 232 H CB -1.165 28.389 29.762 -0.346 0.000 2.553 232 H HN 0.556 nan 8.280 nan 0.000 0.525 233 F N 2.513 122.566 119.950 0.173 0.000 2.216 233 F HA 0.028 4.555 4.527 -0.000 0.000 0.300 233 F C 2.214 178.000 175.800 -0.024 0.000 1.085 233 F CA 1.708 59.715 58.000 0.013 0.000 1.326 233 F CB 0.135 39.183 39.000 0.080 0.000 1.027 233 F HN 0.411 nan 8.300 nan 0.000 0.497 234 G N -0.367 108.395 108.800 -0.064 0.000 2.422 234 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 234 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 234 G C 1.505 176.151 174.900 -0.424 0.000 1.140 234 G CA 0.758 45.792 45.100 -0.109 0.000 0.775 234 G HN 0.493 nan 8.290 nan 0.000 0.545 235 F N 1.349 120.960 119.950 -0.564 0.000 2.163 235 F HA 0.100 4.627 4.527 -0.000 0.000 0.297 235 F C 2.601 177.931 175.800 -0.785 0.000 1.094 235 F CA 1.598 59.157 58.000 -0.735 0.000 1.290 235 F CB -0.014 38.370 39.000 -1.027 0.000 1.017 235 F HN 0.220 nan 8.300 nan 0.000 0.483 236 E N 0.566 120.343 120.200 -0.705 0.000 2.058 236 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 236 E C 2.403 178.089 176.600 -1.523 0.000 0.997 236 E CA 1.176 56.959 56.400 -1.029 0.000 0.801 236 E CB -0.521 28.656 29.700 -0.873 0.000 0.746 236 E HN 0.514 nan 8.360 nan 0.000 0.450 237 A N 1.615 123.480 122.820 -1.591 0.000 1.883 237 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 237 A C 2.429 179.610 177.584 -0.672 0.000 1.186 237 A CA 1.937 53.347 52.037 -1.045 0.000 0.624 237 A CB -0.756 17.765 19.000 -0.799 0.000 0.822 237 A HN 0.309 nan 8.150 nan 0.000 0.444 238 A N -0.449 121.627 122.820 -1.241 0.000 1.972 238 A HA 0.170 4.490 4.320 -0.000 0.000 0.219 238 A C 2.450 179.627 177.584 -0.678 0.000 1.169 238 A CA 2.085 53.294 52.037 -1.381 0.000 0.635 238 A CB -0.843 17.004 19.000 -1.923 0.000 0.810 238 A HN 1.038 nan 8.150 nan 0.000 0.446 239 A N -1.359 120.975 122.820 -0.810 0.000 1.897 239 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 239 A C 1.927 179.469 177.584 -0.069 0.000 1.181 239 A CA 1.262 52.973 52.037 -0.543 0.000 0.620 239 A CB -0.737 17.859 19.000 -0.673 0.000 0.821 239 A HN 0.689 nan 8.150 nan 0.000 0.443 240 W N -1.210 120.035 121.300 -0.091 0.000 2.363 240 W HA -0.123 4.537 4.660 -0.000 0.000 0.296 240 W C 2.128 178.785 176.519 0.230 0.000 1.212 240 W CA 0.751 58.176 57.345 0.134 0.000 1.260 240 W CB -1.462 28.078 29.460 0.133 0.000 1.131 240 W HN 0.560 nan 8.180 nan 0.000 0.530 241 Y N -1.088 119.432 120.300 0.367 0.000 2.200 241 Y HA -0.243 4.307 4.550 -0.000 0.000 0.290 241 Y C 2.577 178.718 175.900 0.402 0.000 1.137 241 Y CA 2.058 60.417 58.100 0.431 0.000 1.163 241 Y CB -0.866 37.847 38.460 0.422 0.000 0.988 241 Y HN -0.038 nan 8.280 nan 0.000 0.518 242 W N 0.103 121.457 121.300 0.089 0.000 2.388 242 W HA -0.230 4.430 4.660 -0.000 0.000 0.294 242 W C 1.972 178.432 176.519 -0.098 0.000 1.212 242 W CA 1.922 59.216 57.345 -0.085 0.000 1.271 242 W CB -0.330 28.979 29.460 -0.251 0.000 1.126 242 W HN 0.246 nan 8.180 nan 0.000 0.535 243 H N -0.556 118.597 119.070 0.138 0.000 2.387 243 H HA -0.198 4.358 4.556 -0.000 0.000 0.299 243 H C 1.970 177.275 175.328 -0.039 0.000 1.090 243 H CA 1.698 57.764 56.048 0.031 0.000 1.332 243 H CB -1.261 28.579 29.762 0.131 0.000 1.386 243 H HN 0.280 nan 8.280 nan 0.000 0.516 244 F N 1.456 121.408 119.950 0.003 0.000 2.065 244 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 244 F C 2.321 177.983 175.800 -0.230 0.000 1.112 244 F CA 1.226 59.155 58.000 -0.119 0.000 1.212 244 F CB -0.588 38.327 39.000 -0.141 0.000 0.975 244 F HN -0.141 nan 8.300 nan 0.000 0.476 245 V N 0.774 120.243 119.914 -0.742 0.000 2.332 245 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 245 V C 2.176 177.967 176.094 -0.505 0.000 1.055 245 V CA 2.327 64.141 62.300 -0.810 0.000 1.038 245 V CB -0.797 30.538 31.823 -0.814 0.000 0.651 245 V HN 0.456 nan 8.190 nan 0.000 0.450 246 D N -0.059 120.040 120.400 -0.501 0.000 2.117 246 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 246 D C 2.070 178.304 176.300 -0.111 0.000 0.987 246 D CA 1.427 55.258 54.000 -0.283 0.000 0.829 246 D CB -0.128 40.545 40.800 -0.211 0.000 0.961 246 D HN 0.244 nan 8.370 nan 0.000 0.460 247 V N 0.107 119.951 119.914 -0.116 0.000 2.295 247 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 247 V C 2.762 178.848 176.094 -0.012 0.000 1.049 247 V CA 1.338 63.632 62.300 -0.011 0.000 1.024 247 V CB -0.444 31.399 31.823 0.033 0.000 0.648 247 V HN 0.115 nan 8.190 nan 0.000 0.447 248 V N -0.456 119.282 119.914 -0.294 0.000 2.392 248 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 248 V C 2.111 178.059 176.094 -0.243 0.000 1.059 248 V CA 2.393 64.478 62.300 -0.357 0.000 1.051 248 V CB -0.765 30.558 31.823 -0.834 0.000 0.658 248 V HN 0.815 nan 8.190 nan 0.000 0.455 249 W N 0.443 121.444 121.300 -0.499 0.000 2.358 249 W HA -0.162 4.498 4.660 -0.000 0.000 0.303 249 W C 2.083 178.521 176.519 -0.135 0.000 1.208 249 W CA 1.502 58.532 57.345 -0.526 0.000 1.274 249 W CB -0.248 28.912 29.460 -0.500 0.000 1.138 249 W HN 0.242 nan 8.180 nan 0.000 0.515 250 L N -0.196 120.936 121.223 -0.151 0.000 2.042 250 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 250 L C 2.559 179.314 176.870 -0.192 0.000 1.076 250 L CA 1.676 56.414 54.840 -0.171 0.000 0.749 250 L CB -1.199 40.809 42.059 -0.086 0.000 0.893 250 L HN -0.135 nan 8.230 nan 0.000 0.432 251 F N -0.201 119.645 119.950 -0.172 0.000 2.186 251 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 251 F C 2.303 178.150 175.800 0.079 0.000 1.090 251 F CA 1.158 59.089 58.000 -0.114 0.000 1.307 251 F CB -0.457 38.315 39.000 -0.380 0.000 1.019 251 F HN -0.068 nan 8.300 nan 0.000 0.489 252 L N -1.499 119.820 121.223 0.161 0.000 2.017 252 L HA -0.276 4.064 4.340 -0.000 0.000 0.208 252 L C 2.388 179.135 176.870 -0.204 0.000 1.073 252 L CA 1.570 56.348 54.840 -0.103 0.000 0.745 252 L CB -0.933 40.914 42.059 -0.353 0.000 0.894 252 L HN 0.147 nan 8.230 nan 0.000 0.432 253 Y N 0.390 120.274 120.300 -0.694 0.000 2.114 253 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 253 Y C 2.442 178.347 175.900 0.008 0.000 1.143 253 Y CA 1.767 59.561 58.100 -0.510 0.000 1.135 253 Y CB -0.466 37.532 38.460 -0.769 0.000 0.980 253 Y HN -0.174 nan 8.280 nan 0.000 0.499 254 V N -0.696 119.232 119.914 0.023 0.000 2.343 254 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 254 V C 2.395 178.559 176.094 0.116 0.000 1.051 254 V CA 2.179 64.537 62.300 0.098 0.000 1.036 254 V CB -0.846 30.987 31.823 0.016 0.000 0.654 254 V HN 0.412 nan 8.190 nan 0.000 0.451 255 S N -0.568 115.197 115.700 0.108 0.000 2.336 255 S HA 0.085 4.555 4.470 -0.000 0.000 0.216 255 S C 1.835 176.423 174.600 -0.020 0.000 1.032 255 S CA 1.320 59.610 58.200 0.150 0.000 0.973 255 S CB -0.088 63.228 63.200 0.193 0.000 0.888 255 S HN 0.454 nan 8.310 nan 0.000 0.455 256 I N -0.703 119.663 120.570 -0.340 0.000 2.494 256 I HA -0.011 4.159 4.170 -0.000 0.000 0.250 256 I C 1.730 177.781 176.117 -0.110 0.000 1.112 256 I CA 1.008 61.940 61.300 -0.614 0.000 1.438 256 I CB -0.123 37.342 38.000 -0.893 0.000 1.111 256 I HN 0.258 nan 8.210 nan 0.000 0.431 257 Y N -1.135 119.115 120.300 -0.083 0.000 2.397 257 Y HA -0.163 4.387 4.550 -0.000 0.000 0.292 257 Y C 2.104 178.052 175.900 0.080 0.000 1.115 257 Y CA 0.962 59.084 58.100 0.036 0.000 1.208 257 Y CB 0.050 38.491 38.460 -0.032 0.000 1.046 257 Y HN 0.283 nan 8.280 nan 0.000 0.552 258 W N -1.250 120.015 121.300 -0.059 0.000 3.203 258 W HA -0.000 4.660 4.660 -0.000 0.000 0.255 258 W C 1.913 178.482 176.519 0.084 0.000 0.959 258 W CA -0.225 57.065 57.345 -0.092 0.000 2.066 258 W CB -1.429 27.852 29.460 -0.298 0.000 1.143 258 W HN 0.154 nan 8.180 nan 0.000 0.595 259 W N 1.871 123.171 121.300 -0.000 0.000 2.342 259 W HA -0.028 4.632 4.660 -0.000 0.000 0.297 259 W C 2.111 178.724 176.519 0.156 0.000 1.213 259 W CA 3.188 60.499 57.345 -0.057 0.000 1.251 259 W CB -0.700 28.728 29.460 -0.054 0.000 1.136 259 W HN 0.032 nan 8.180 nan 0.000 0.526 260 G N 0.009 109.051 108.800 0.404 0.000 3.026 260 G HA2 0.094 4.054 3.960 -0.000 0.000 0.208 260 G HA3 0.094 4.054 3.960 -0.000 0.000 0.208 260 G C 0.372 175.506 174.900 0.390 0.000 1.169 260 G CA 0.379 45.750 45.100 0.452 0.000 0.788 260 G HN 0.231 nan 8.290 nan 0.000 0.533 261 S N 0.000 115.825 115.700 0.209 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.289 58.200 0.149 0.000 1.107 261 S CB 0.000 63.309 63.200 0.181 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517