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 2eim_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 0.000 175.296 175.328 -0.053 0.000 0.993 3 H CA 0.000 56.030 56.048 -0.029 0.000 1.023 3 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 4 Q N 1.728 121.246 119.800 -0.470 0.000 2.230 4 Q HA 0.370 4.710 4.340 -0.000 0.000 0.248 4 Q C -0.274 175.426 176.000 -0.500 0.000 0.915 4 Q CA -0.294 55.231 55.803 -0.462 0.000 0.900 4 Q CB 1.731 30.099 28.738 -0.618 0.000 1.229 4 Q HN 0.638 nan 8.270 nan 0.000 0.439 5 T N -1.320 113.029 114.554 -0.342 0.000 3.228 5 T HA 0.217 4.567 4.350 -0.000 0.000 0.278 5 T C -0.478 174.129 174.700 -0.155 0.000 1.014 5 T CA -0.255 61.730 62.100 -0.191 0.000 0.904 5 T CB -0.491 68.348 68.868 -0.049 0.000 1.110 5 T HN 0.807 nan 8.240 nan 0.000 0.541 6 H N -1.309 117.722 119.070 -0.064 0.000 2.710 6 H HA 0.836 5.392 4.556 -0.000 0.000 0.361 6 H C 0.761 175.979 175.328 -0.182 0.000 1.175 6 H CA -1.058 54.933 56.048 -0.095 0.000 1.206 6 H CB 1.214 30.979 29.762 0.005 0.000 1.750 6 H HN -0.018 nan 8.280 nan 0.000 0.553 7 A N 0.573 123.306 122.820 -0.145 0.000 2.307 7 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 7 A C -0.532 176.953 177.584 -0.165 0.000 1.228 7 A CA -0.239 51.669 52.037 -0.215 0.000 0.857 7 A CB -0.939 17.888 19.000 -0.290 0.000 0.897 7 A HN 0.500 nan 8.150 nan 0.000 0.495 8 Y N -0.518 120.023 120.300 0.402 0.000 2.300 8 Y HA 0.311 4.861 4.550 -0.000 0.000 0.328 8 Y C 0.797 176.903 175.900 0.344 0.000 1.270 8 Y CA -0.839 57.393 58.100 0.221 0.000 1.352 8 Y CB 0.263 38.688 38.460 -0.060 0.000 1.286 8 Y HN 0.349 nan 8.280 nan 0.000 0.536 9 H N 3.574 122.846 119.070 0.338 0.000 2.552 9 H HA 0.334 4.890 4.556 -0.000 0.000 0.311 9 H C -0.981 174.449 175.328 0.169 0.000 1.071 9 H CA -0.971 55.235 56.048 0.263 0.000 1.307 9 H CB 0.552 30.457 29.762 0.238 0.000 1.416 9 H HN 0.432 nan 8.280 nan 0.000 0.464 10 M N 6.474 126.298 119.600 0.374 0.000 2.063 10 M HA 0.145 4.625 4.480 -0.000 0.000 0.348 10 M C -0.475 175.815 176.300 -0.017 0.000 1.180 10 M CA -0.724 54.638 55.300 0.104 0.000 1.059 10 M CB 1.042 33.730 32.600 0.146 0.000 1.544 10 M HN 0.283 nan 8.290 nan 0.000 0.447 11 V N 4.311 124.048 119.914 -0.297 0.000 2.686 11 V HA 0.135 4.255 4.120 -0.000 0.000 0.295 11 V C 0.742 176.753 176.094 -0.138 0.000 1.055 11 V CA -0.645 61.476 62.300 -0.298 0.000 1.050 11 V CB 0.478 32.075 31.823 -0.377 0.000 0.984 11 V HN 0.779 nan 8.190 nan 0.000 0.482 12 N N 3.852 122.490 118.700 -0.102 0.000 2.508 12 N HA 0.253 4.993 4.740 -0.000 0.000 0.264 12 N C -2.572 172.845 175.510 -0.155 0.000 1.216 12 N CA -1.101 51.891 53.050 -0.097 0.000 0.943 12 N CB 0.206 38.646 38.487 -0.079 0.000 1.113 12 N HN 0.517 nan 8.380 nan 0.000 0.447 13 P HA -0.061 nan 4.420 nan 0.000 0.260 13 P C -0.963 176.175 177.300 -0.270 0.000 1.172 13 P CA 0.563 63.553 63.100 -0.182 0.000 0.760 13 P CB 0.524 32.139 31.700 -0.142 0.000 0.773 14 S N 3.399 118.891 115.700 -0.348 0.000 2.526 14 S HA 0.547 5.017 4.470 -0.000 0.000 0.293 14 S C -1.676 172.586 174.600 -0.564 0.000 1.092 14 S CA -1.531 56.342 58.200 -0.545 0.000 0.980 14 S CB 1.067 63.907 63.200 -0.601 0.000 1.048 14 S HN 0.298 nan 8.310 nan 0.000 0.483 15 P HA 0.129 nan 4.420 nan 0.000 0.245 15 P C 0.838 177.946 177.300 -0.321 0.000 1.203 15 P CA 0.187 62.953 63.100 -0.556 0.000 0.792 15 P CB 0.019 31.315 31.700 -0.674 0.000 0.997 16 W N 1.221 122.408 121.300 -0.189 0.000 2.321 16 W HA -0.098 4.562 4.660 -0.000 0.000 0.306 16 W C -0.540 175.980 176.519 0.002 0.000 1.217 16 W CA 0.211 57.486 57.345 -0.117 0.000 1.257 16 W CB -2.315 27.005 29.460 -0.234 0.000 1.145 16 W HN 0.132 nan 8.180 nan 0.000 0.509 17 P HA -0.214 nan 4.420 nan 0.000 0.215 17 P C 1.751 179.155 177.300 0.173 0.000 1.153 17 P CA 1.370 64.585 63.100 0.192 0.000 0.853 17 P CB -0.244 31.452 31.700 -0.008 0.000 0.788 18 L N -0.462 120.810 121.223 0.082 0.000 2.093 18 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 18 L C 2.154 179.092 176.870 0.112 0.000 1.085 18 L CA 2.461 57.344 54.840 0.071 0.000 0.755 18 L CB -1.761 40.307 42.059 0.016 0.000 0.904 18 L HN 0.062 nan 8.230 nan 0.000 0.435 19 T N -4.122 110.538 114.554 0.176 0.000 2.857 19 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 19 T C 1.987 176.781 174.700 0.157 0.000 1.048 19 T CA 0.720 62.931 62.100 0.185 0.000 1.139 19 T CB -1.286 67.750 68.868 0.281 0.000 0.874 19 T HN 0.338 nan 8.240 nan 0.000 0.455 20 G N 1.182 110.108 108.800 0.209 0.000 2.432 20 G HA2 0.072 4.032 3.960 -0.000 0.000 0.219 20 G HA3 0.072 4.032 3.960 -0.000 0.000 0.219 20 G C 1.857 176.814 174.900 0.094 0.000 1.135 20 G CA 0.829 46.013 45.100 0.139 0.000 0.767 20 G HN 0.746 nan 8.290 nan 0.000 0.550 21 A N 0.675 123.562 122.820 0.113 0.000 1.855 21 A HA 0.139 4.459 4.320 -0.000 0.000 0.215 21 A C 2.413 180.034 177.584 0.063 0.000 1.191 21 A CA 1.185 53.271 52.037 0.081 0.000 0.613 21 A CB -0.435 18.613 19.000 0.079 0.000 0.829 21 A HN 0.329 nan 8.150 nan 0.000 0.442 22 L N 0.463 121.725 121.223 0.065 0.000 2.141 22 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 22 L C 2.985 179.882 176.870 0.045 0.000 1.094 22 L CA 1.487 56.358 54.840 0.052 0.000 0.763 22 L CB -0.493 41.598 42.059 0.053 0.000 0.908 22 L HN 0.625 nan 8.230 nan 0.000 0.437 23 S N 0.311 116.039 115.700 0.046 0.000 2.399 23 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 23 S C 2.154 176.768 174.600 0.023 0.000 1.022 23 S CA 0.891 59.107 58.200 0.028 0.000 0.983 23 S CB -0.223 62.988 63.200 0.019 0.000 0.803 23 S HN 0.344 nan 8.310 nan 0.000 0.480 24 A N 1.728 124.567 122.820 0.031 0.000 1.898 24 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 24 A C 2.245 179.854 177.584 0.041 0.000 1.181 24 A CA 1.496 53.554 52.037 0.034 0.000 0.620 24 A CB -0.920 18.104 19.000 0.040 0.000 0.819 24 A HN 0.615 nan 8.150 nan 0.000 0.442 25 L N -0.173 121.075 121.223 0.042 0.000 2.083 25 L HA -0.091 4.248 4.340 -0.000 0.000 0.209 25 L C 2.193 179.087 176.870 0.040 0.000 1.083 25 L CA 1.634 56.500 54.840 0.044 0.000 0.752 25 L CB -0.391 41.693 42.059 0.042 0.000 0.899 25 L HN 0.391 nan 8.230 nan 0.000 0.433 26 L N -1.442 119.800 121.223 0.031 0.000 2.056 26 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 26 L C 2.579 179.460 176.870 0.017 0.000 1.078 26 L CA 1.523 56.376 54.840 0.023 0.000 0.749 26 L CB -0.509 41.559 42.059 0.015 0.000 0.901 26 L HN 0.340 nan 8.230 nan 0.000 0.433 27 M N -0.442 119.167 119.600 0.014 0.000 2.132 27 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 27 M C 2.483 178.795 176.300 0.021 0.000 1.065 27 M CA 2.318 57.620 55.300 0.004 0.000 1.122 27 M CB -0.708 31.896 32.600 0.008 0.000 1.365 27 M HN 0.444 nan 8.290 nan 0.000 0.411 28 T N -2.629 111.954 114.554 0.047 0.000 2.701 28 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 28 T C 1.978 176.727 174.700 0.082 0.000 1.040 28 T CA 1.669 63.813 62.100 0.073 0.000 1.147 28 T CB -0.650 68.270 68.868 0.088 0.000 0.865 28 T HN 0.219 nan 8.240 nan 0.000 0.426 29 S N 1.121 116.868 115.700 0.077 0.000 2.400 29 S HA 0.006 4.476 4.470 -0.000 0.000 0.232 29 S C 2.267 176.925 174.600 0.097 0.000 1.025 29 S CA 1.348 59.603 58.200 0.092 0.000 0.993 29 S CB -1.146 62.095 63.200 0.067 0.000 0.808 29 S HN 0.785 nan 8.310 nan 0.000 0.478 30 G N 0.951 109.784 108.800 0.056 0.000 2.408 30 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.217 30 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.217 30 G C 1.351 176.274 174.900 0.038 0.000 1.150 30 G CA 0.488 45.609 45.100 0.036 0.000 0.776 30 G HN 0.483 nan 8.290 nan 0.000 0.542 31 L N 0.550 121.765 121.223 -0.015 0.000 2.093 31 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 31 L C 3.160 179.965 176.870 -0.108 0.000 1.085 31 L CA 1.471 56.217 54.840 -0.157 0.000 0.755 31 L CB -0.638 41.306 42.059 -0.192 0.000 0.904 31 L HN 0.182 nan 8.230 nan 0.000 0.435 32 T N -0.726 113.904 114.554 0.128 0.000 2.788 32 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 32 T C 1.838 176.798 174.700 0.434 0.000 1.044 32 T CA 1.222 63.524 62.100 0.336 0.000 1.139 32 T CB -0.140 68.939 68.868 0.352 0.000 0.867 32 T HN 0.082 nan 8.240 nan 0.000 0.454 33 M N -0.188 119.638 119.600 0.378 0.000 2.175 33 M HA 0.063 4.543 4.480 -0.000 0.000 0.264 33 M C 1.700 178.253 176.300 0.421 0.000 1.063 33 M CA 0.955 56.535 55.300 0.466 0.000 1.119 33 M CB -0.662 32.098 32.600 0.267 0.000 1.377 33 M HN 0.435 nan 8.290 nan 0.000 0.415 34 W N -0.194 121.141 121.300 0.057 0.000 2.380 34 W HA -0.173 4.487 4.660 -0.000 0.000 0.317 34 W C 1.821 178.380 176.519 0.067 0.000 1.196 34 W CA 1.427 58.770 57.345 -0.003 0.000 1.307 34 W CB -0.957 28.398 29.460 -0.174 0.000 1.157 34 W HN 0.173 nan 8.180 nan 0.000 0.483 35 F N -0.496 119.364 119.950 -0.149 0.000 2.250 35 F HA -0.188 4.339 4.527 -0.000 0.000 0.301 35 F C 2.373 177.766 175.800 -0.678 0.000 1.077 35 F CA 1.801 59.475 58.000 -0.543 0.000 1.348 35 F CB -1.210 37.451 39.000 -0.566 0.000 1.040 35 F HN 0.129 nan 8.300 nan 0.000 0.509 36 H N -4.128 114.900 119.070 -0.070 0.000 3.255 36 H HA 0.201 4.757 4.556 -0.000 0.000 0.256 36 H C 0.563 175.444 175.328 -0.745 0.000 1.049 36 H CA 0.335 56.075 56.048 -0.513 0.000 1.202 36 H CB 0.292 29.515 29.762 -0.899 0.000 1.497 36 H HN 0.181 nan 8.280 nan 0.000 0.503 37 F N 0.065 120.129 119.950 0.189 0.000 2.817 37 F HA 0.192 4.719 4.527 -0.000 0.000 0.319 37 F C 0.460 176.329 175.800 0.114 0.000 1.136 37 F CA -0.894 57.186 58.000 0.134 0.000 1.177 37 F CB 0.013 39.089 39.000 0.127 0.000 1.088 37 F HN -0.176 nan 8.300 nan 0.000 0.520 38 N N 2.340 121.165 118.700 0.208 0.000 2.676 38 N HA -0.248 4.492 4.740 -0.000 0.000 0.290 38 N C -0.522 175.129 175.510 0.234 0.000 1.109 38 N CA 0.912 54.074 53.050 0.187 0.000 0.779 38 N CB -0.446 38.105 38.487 0.108 0.000 0.947 38 N HN 0.384 nan 8.380 nan 0.000 0.566 39 S N 2.296 118.171 115.700 0.291 0.000 2.605 39 S HA 0.397 4.867 4.470 -0.000 0.000 0.279 39 S C 0.353 175.073 174.600 0.200 0.000 1.166 39 S CA -0.875 57.454 58.200 0.215 0.000 0.975 39 S CB 0.769 64.070 63.200 0.169 0.000 1.111 39 S HN 0.284 nan 8.310 nan 0.000 0.465 40 M N 3.185 122.854 119.600 0.114 0.000 2.453 40 M HA 0.086 4.566 4.480 -0.000 0.000 0.239 40 M C 1.461 177.740 176.300 -0.035 0.000 1.151 40 M CA 0.012 55.296 55.300 -0.026 0.000 0.989 40 M CB -0.458 32.061 32.600 -0.134 0.000 1.548 40 M HN 0.794 nan 8.290 nan 0.000 0.479 41 T N 1.641 116.203 114.554 0.013 0.000 2.580 41 T HA -0.192 4.158 4.350 -0.000 0.000 0.265 41 T C 1.783 176.477 174.700 -0.009 0.000 1.063 41 T CA 1.408 63.510 62.100 0.003 0.000 1.170 41 T CB -0.312 68.568 68.868 0.020 0.000 0.863 41 T HN 0.374 nan 8.240 nan 0.000 0.418 42 L N 0.172 121.398 121.223 0.005 0.000 2.012 42 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 42 L C 2.546 179.401 176.870 -0.024 0.000 1.073 42 L CA 0.947 55.788 54.840 0.001 0.000 0.748 42 L CB -0.533 41.540 42.059 0.023 0.000 0.891 42 L HN 0.210 nan 8.230 nan 0.000 0.431 43 L N -0.940 120.252 121.223 -0.052 0.000 2.079 43 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 43 L C 2.486 179.292 176.870 -0.107 0.000 1.081 43 L CA 1.745 56.521 54.840 -0.108 0.000 0.752 43 L CB -0.347 41.579 42.059 -0.222 0.000 0.896 43 L HN 0.181 nan 8.230 nan 0.000 0.433 44 M N -0.866 118.677 119.600 -0.095 0.000 2.067 44 M HA -0.183 4.296 4.480 -0.000 0.000 0.260 44 M C 2.389 178.657 176.300 -0.053 0.000 1.069 44 M CA 1.834 57.087 55.300 -0.079 0.000 1.117 44 M CB -1.049 31.512 32.600 -0.064 0.000 1.334 44 M HN 0.250 nan 8.290 nan 0.000 0.407 45 I N -0.289 120.260 120.570 -0.035 0.000 2.127 45 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 45 I C 2.570 178.675 176.117 -0.020 0.000 1.075 45 I CA 1.581 62.868 61.300 -0.021 0.000 1.334 45 I CB -1.136 36.858 38.000 -0.009 0.000 1.040 45 I HN 0.352 nan 8.210 nan 0.000 0.405 46 G N 1.043 109.831 108.800 -0.021 0.000 2.446 46 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 46 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 46 G C 1.713 176.597 174.900 -0.026 0.000 1.168 46 G CA 0.591 45.681 45.100 -0.016 0.000 0.771 46 G HN 0.278 nan 8.290 nan 0.000 0.551 47 L N 0.413 121.610 121.223 -0.043 0.000 2.131 47 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 47 L C 3.154 179.999 176.870 -0.042 0.000 1.092 47 L CA 1.501 56.313 54.840 -0.046 0.000 0.759 47 L CB -0.689 41.331 42.059 -0.066 0.000 0.903 47 L HN 0.226 nan 8.230 nan 0.000 0.435 48 T N -1.178 113.352 114.554 -0.040 0.000 2.698 48 T HA -0.165 4.185 4.350 -0.000 0.000 0.260 48 T C 1.927 176.606 174.700 -0.034 0.000 1.044 48 T CA 1.976 64.053 62.100 -0.039 0.000 1.149 48 T CB -0.404 68.443 68.868 -0.035 0.000 0.864 48 T HN 0.531 nan 8.240 nan 0.000 0.419 49 T N 0.773 115.315 114.554 -0.021 0.000 2.897 49 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 49 T C 1.785 176.470 174.700 -0.025 0.000 1.084 49 T CA 1.654 63.748 62.100 -0.010 0.000 1.123 49 T CB -0.550 68.327 68.868 0.015 0.000 0.865 49 T HN 0.367 nan 8.240 nan 0.000 0.496 50 N N 0.525 119.205 118.700 -0.034 0.000 2.171 50 N HA -0.021 4.719 4.740 -0.000 0.000 0.184 50 N C 2.026 177.486 175.510 -0.083 0.000 1.021 50 N CA 1.124 54.141 53.050 -0.054 0.000 0.854 50 N CB -0.295 38.165 38.487 -0.044 0.000 0.994 50 N HN 0.185 nan 8.380 nan 0.000 0.426 51 M N 0.286 119.849 119.600 -0.062 0.000 2.117 51 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 51 M C 2.024 178.288 176.300 -0.061 0.000 1.065 51 M CA 1.095 56.363 55.300 -0.054 0.000 1.114 51 M CB -1.149 31.424 32.600 -0.044 0.000 1.361 51 M HN 0.270 nan 8.290 nan 0.000 0.408 52 L N -0.676 120.503 121.223 -0.073 0.000 2.017 52 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 52 L C 2.525 179.274 176.870 -0.201 0.000 1.073 52 L CA 1.455 56.242 54.840 -0.089 0.000 0.745 52 L CB -1.165 40.849 42.059 -0.075 0.000 0.894 52 L HN 0.296 nan 8.230 nan 0.000 0.432 53 T N -0.246 114.181 114.554 -0.212 0.000 2.652 53 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 53 T C 1.953 176.424 174.700 -0.382 0.000 1.039 53 T CA 1.614 63.543 62.100 -0.284 0.000 1.153 53 T CB -0.213 68.611 68.868 -0.074 0.000 0.863 53 T HN 0.214 nan 8.240 nan 0.000 0.428 54 M N -0.291 119.079 119.600 -0.384 0.000 2.080 54 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 54 M C 2.243 178.310 176.300 -0.389 0.000 1.068 54 M CA 1.868 56.782 55.300 -0.644 0.000 1.109 54 M CB -0.553 31.774 32.600 -0.455 0.000 1.342 54 M HN 0.326 nan 8.290 nan 0.000 0.405 55 Y N 1.336 121.489 120.300 -0.245 0.000 2.070 55 Y HA -0.295 4.255 4.550 -0.000 0.000 0.280 55 Y C 2.347 178.153 175.900 -0.156 0.000 1.148 55 Y CA 2.015 60.047 58.100 -0.113 0.000 1.125 55 Y CB -0.585 37.810 38.460 -0.108 0.000 0.975 55 Y HN 0.243 nan 8.280 nan 0.000 0.492 56 Q N -0.932 118.534 119.800 -0.557 0.000 2.084 56 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 56 Q C 2.135 177.793 176.000 -0.570 0.000 0.978 56 Q CA 1.573 56.926 55.803 -0.749 0.000 0.844 56 Q CB -0.652 27.361 28.738 -1.208 0.000 0.898 56 Q HN 0.680 nan 8.270 nan 0.000 0.426 57 W N 0.399 121.184 121.300 -0.858 0.000 2.353 57 W HA -0.210 4.450 4.660 -0.000 0.000 0.319 57 W C 1.254 177.651 176.519 -0.202 0.000 1.207 57 W CA 1.147 58.233 57.345 -0.432 0.000 1.291 57 W CB -0.531 28.601 29.460 -0.547 0.000 1.159 57 W HN 0.313 nan 8.180 nan 0.000 0.478 58 W N 1.007 122.388 121.300 0.135 0.000 2.595 58 W HA -0.042 4.618 4.660 -0.000 0.000 0.257 58 W C 2.418 178.921 176.519 -0.027 0.000 1.267 58 W CA 0.943 58.325 57.345 0.061 0.000 1.300 58 W CB -1.220 28.211 29.460 -0.048 0.000 1.120 58 W HN 0.086 nan 8.180 nan 0.000 0.618 59 R N 1.072 121.575 120.500 0.004 0.000 2.061 59 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 59 R C 1.582 177.898 176.300 0.027 0.000 1.140 59 R CA 2.070 58.104 56.100 -0.110 0.000 0.940 59 R CB -0.503 29.565 30.300 -0.388 0.000 0.839 59 R HN -0.100 nan 8.270 nan 0.000 0.429 60 D N 0.312 120.761 120.400 0.082 0.000 2.158 60 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 60 D C 1.952 178.326 176.300 0.125 0.000 0.995 60 D CA 1.233 55.309 54.000 0.127 0.000 0.846 60 D CB -0.223 40.684 40.800 0.178 0.000 0.941 60 D HN 0.119 nan 8.370 nan 0.000 0.456 61 V N 0.766 120.803 119.914 0.204 0.000 2.407 61 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 61 V C 2.417 178.547 176.094 0.060 0.000 1.055 61 V CA 1.046 63.485 62.300 0.233 0.000 1.049 61 V CB -0.287 31.791 31.823 0.426 0.000 0.662 61 V HN 0.194 nan 8.190 nan 0.000 0.455 62 I N -0.724 119.853 120.570 0.010 0.000 2.439 62 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 62 I C 2.688 178.541 176.117 -0.440 0.000 1.139 62 I CA 1.255 62.445 61.300 -0.183 0.000 1.438 62 I CB -0.270 37.657 38.000 -0.122 0.000 1.085 62 I HN 0.187 nan 8.210 nan 0.000 0.427 63 R N 0.565 120.933 120.500 -0.220 0.000 2.075 63 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 63 R C 2.093 178.365 176.300 -0.047 0.000 1.126 63 R CA 1.390 57.438 56.100 -0.086 0.000 0.963 63 R CB -0.233 30.145 30.300 0.131 0.000 0.858 63 R HN 0.399 nan 8.270 nan 0.000 0.435 64 E N 0.021 120.201 120.200 -0.035 0.000 2.204 64 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 64 E C 1.980 178.513 176.600 -0.111 0.000 0.989 64 E CA 1.526 57.917 56.400 -0.015 0.000 0.824 64 E CB 0.141 29.881 29.700 0.066 0.000 0.756 64 E HN 0.353 nan 8.360 nan 0.000 0.477 65 S N -0.184 115.314 115.700 -0.336 0.000 2.357 65 S HA -0.024 4.446 4.470 -0.000 0.000 0.209 65 S C 2.184 176.583 174.600 -0.336 0.000 1.023 65 S CA 0.842 58.731 58.200 -0.518 0.000 0.933 65 S CB -0.449 62.255 63.200 -0.826 0.000 0.897 65 S HN 0.028 nan 8.310 nan 0.000 0.529 66 T N 1.598 115.887 114.554 -0.441 0.000 2.857 66 T HA 0.199 4.549 4.350 -0.000 0.000 0.266 66 T C 1.389 175.984 174.700 -0.175 0.000 1.048 66 T CA 1.215 63.056 62.100 -0.432 0.000 1.139 66 T CB -0.492 67.924 68.868 -0.755 0.000 0.874 66 T HN 0.452 nan 8.240 nan 0.000 0.455 67 F N 1.136 120.995 119.950 -0.152 0.000 2.220 67 F HA 0.113 4.640 4.527 -0.000 0.000 0.290 67 F C 2.675 178.439 175.800 -0.060 0.000 1.080 67 F CA 0.107 58.043 58.000 -0.106 0.000 1.318 67 F CB -0.072 38.875 39.000 -0.087 0.000 1.063 67 F HN 0.042 nan 8.300 nan 0.000 0.498 68 Q N 0.269 120.159 119.800 0.149 0.000 2.392 68 Q HA 0.181 4.521 4.340 -0.000 0.000 0.203 68 Q C 1.310 177.297 176.000 -0.022 0.000 0.917 68 Q CA 0.502 56.375 55.803 0.117 0.000 0.939 68 Q CB 0.718 29.624 28.738 0.280 0.000 1.063 68 Q HN 0.511 nan 8.270 nan 0.000 0.516 69 G N 1.500 110.279 108.800 -0.035 0.000 2.225 69 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 69 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 69 G C 0.331 175.165 174.900 -0.110 0.000 1.024 69 G CA 0.439 45.493 45.100 -0.078 0.000 0.784 69 G HN 0.533 nan 8.290 nan 0.000 0.507 70 H N -0.568 118.449 119.070 -0.088 0.000 2.555 70 H HA 0.031 4.587 4.556 -0.000 0.000 0.269 70 H C 0.723 176.146 175.328 0.158 0.000 0.988 70 H CA 0.606 56.589 56.048 -0.108 0.000 1.178 70 H CB 0.332 29.764 29.762 -0.550 0.000 1.373 70 H HN 0.692 nan 8.280 nan 0.000 0.588 71 H N 2.235 121.386 119.070 0.136 0.000 2.923 71 H HA 0.061 4.617 4.556 -0.000 0.000 0.251 71 H C 0.532 175.957 175.328 0.162 0.000 1.741 71 H CA -0.520 55.644 56.048 0.193 0.000 1.387 71 H CB 0.200 30.142 29.762 0.300 0.000 1.740 71 H HN 0.235 nan 8.280 nan 0.000 0.544 72 T N -0.517 114.134 114.554 0.162 0.000 2.813 72 T HA 0.028 4.378 4.350 -0.000 0.000 0.297 72 T C -1.534 173.163 174.700 -0.004 0.000 1.036 72 T CA -1.800 60.334 62.100 0.057 0.000 1.044 72 T CB 1.175 70.043 68.868 -0.001 0.000 0.993 72 T HN 0.158 nan 8.240 nan 0.000 0.535 73 P HA -0.012 nan 4.420 nan 0.000 0.221 73 P C 1.294 178.549 177.300 -0.075 0.000 1.145 73 P CA 1.096 64.145 63.100 -0.085 0.000 0.795 73 P CB -0.215 31.445 31.700 -0.066 0.000 0.775 74 A N -1.099 121.693 122.820 -0.046 0.000 1.935 74 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 74 A C 2.224 179.872 177.584 0.107 0.000 1.178 74 A CA 1.023 53.077 52.037 0.027 0.000 0.640 74 A CB -1.274 17.678 19.000 -0.080 0.000 0.825 74 A HN 0.021 nan 8.150 nan 0.000 0.447 75 V N -0.092 119.858 119.914 0.059 0.000 2.548 75 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 75 V C 2.600 178.592 176.094 -0.169 0.000 1.055 75 V CA 2.079 64.403 62.300 0.039 0.000 1.065 75 V CB -0.512 31.350 31.823 0.066 0.000 0.681 75 V HN 0.699 nan 8.190 nan 0.000 0.462 76 Q N -0.517 119.147 119.800 -0.225 0.000 2.167 76 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 76 Q C 2.403 178.155 176.000 -0.413 0.000 0.970 76 Q CA 1.087 56.660 55.803 -0.383 0.000 0.855 76 Q CB 0.023 28.553 28.738 -0.346 0.000 0.911 76 Q HN 0.366 nan 8.270 nan 0.000 0.438 77 K N -0.173 120.070 120.400 -0.262 0.000 2.026 77 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 77 K C 1.925 178.312 176.600 -0.356 0.000 1.048 77 K CA 1.437 57.543 56.287 -0.301 0.000 0.929 77 K CB -0.623 31.772 32.500 -0.174 0.000 0.713 77 K HN 0.349 nan 8.250 nan 0.000 0.439 78 G N 1.201 109.914 108.800 -0.144 0.000 2.418 78 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 78 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 78 G C 1.720 176.598 174.900 -0.036 0.000 1.158 78 G CA 0.573 45.674 45.100 0.001 0.000 0.771 78 G HN 0.240 nan 8.290 nan 0.000 0.545 79 L N -0.346 120.755 121.223 -0.204 0.000 2.141 79 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 79 L C 3.156 179.914 176.870 -0.187 0.000 1.094 79 L CA 0.725 55.429 54.840 -0.227 0.000 0.763 79 L CB -0.289 41.479 42.059 -0.484 0.000 0.908 79 L HN 0.143 nan 8.230 nan 0.000 0.437 80 R N -1.050 119.238 120.500 -0.352 0.000 2.083 80 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 80 R C 2.354 178.804 176.300 0.250 0.000 1.137 80 R CA 1.627 57.783 56.100 0.093 0.000 0.951 80 R CB -0.493 29.795 30.300 -0.020 0.000 0.851 80 R HN 0.229 nan 8.270 nan 0.000 0.434 81 Y N 0.237 120.616 120.300 0.130 0.000 2.097 81 Y HA -0.138 4.412 4.550 -0.000 0.000 0.282 81 Y C 2.677 178.664 175.900 0.145 0.000 1.152 81 Y CA 1.286 59.450 58.100 0.105 0.000 1.136 81 Y CB -1.268 37.223 38.460 0.051 0.000 0.975 81 Y HN 0.175 nan 8.280 nan 0.000 0.498 82 G N -0.728 108.259 108.800 0.312 0.000 2.469 82 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 82 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 82 G C 1.732 176.824 174.900 0.320 0.000 1.136 82 G CA 1.414 46.671 45.100 0.261 0.000 0.759 82 G HN 0.320 nan 8.290 nan 0.000 0.562 83 M N 0.272 120.123 119.600 0.418 0.000 2.123 83 M HA 0.228 4.708 4.480 -0.000 0.000 0.263 83 M C 2.374 178.949 176.300 0.458 0.000 1.069 83 M CA 1.018 56.624 55.300 0.510 0.000 1.133 83 M CB -0.436 32.600 32.600 0.726 0.000 1.356 83 M HN 0.215 nan 8.290 nan 0.000 0.415 84 I N -0.352 120.430 120.570 0.353 0.000 2.163 84 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 84 I C 2.129 178.329 176.117 0.138 0.000 1.085 84 I CA 1.370 62.757 61.300 0.145 0.000 1.347 84 I CB -0.485 37.540 38.000 0.043 0.000 1.044 84 I HN 0.304 nan 8.210 nan 0.000 0.408 85 L N -0.616 120.716 121.223 0.182 0.000 2.042 85 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 85 L C 2.552 179.524 176.870 0.170 0.000 1.076 85 L CA 1.415 56.341 54.840 0.142 0.000 0.749 85 L CB -0.747 41.403 42.059 0.151 0.000 0.893 85 L HN 0.221 nan 8.230 nan 0.000 0.432 86 F N 1.044 121.044 119.950 0.084 0.000 2.026 86 F HA -0.247 4.280 4.527 -0.000 0.000 0.296 86 F C 2.409 178.219 175.800 0.016 0.000 1.133 86 F CA 1.503 59.547 58.000 0.074 0.000 1.188 86 F CB -0.378 38.695 39.000 0.121 0.000 0.968 86 F HN -0.136 nan 8.300 nan 0.000 0.476 87 I N 0.256 120.831 120.570 0.007 0.000 2.185 87 I HA -0.382 3.788 4.170 -0.000 0.000 0.246 87 I C 2.519 178.385 176.117 -0.418 0.000 1.088 87 I CA 1.749 62.837 61.300 -0.354 0.000 1.347 87 I CB -0.648 37.254 38.000 -0.163 0.000 1.041 87 I HN 0.256 nan 8.210 nan 0.000 0.415 88 I N 0.692 121.149 120.570 -0.190 0.000 2.163 88 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 88 I C 2.820 178.864 176.117 -0.122 0.000 1.085 88 I CA 1.966 63.185 61.300 -0.136 0.000 1.347 88 I CB -0.385 37.580 38.000 -0.060 0.000 1.044 88 I HN 0.353 nan 8.210 nan 0.000 0.408 89 S N 0.263 115.891 115.700 -0.121 0.000 2.419 89 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 89 S C 1.780 176.328 174.600 -0.087 0.000 1.016 89 S CA 0.984 59.131 58.200 -0.087 0.000 0.974 89 S CB -0.354 62.798 63.200 -0.080 0.000 0.786 89 S HN 0.411 nan 8.310 nan 0.000 0.492 90 E N 1.031 121.099 120.200 -0.220 0.000 2.106 90 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 90 E C 2.301 179.085 176.600 0.306 0.000 0.984 90 E CA 1.009 57.395 56.400 -0.023 0.000 0.806 90 E CB -0.475 29.071 29.700 -0.256 0.000 0.750 90 E HN 0.502 nan 8.360 nan 0.000 0.458 91 V N 1.721 121.682 119.914 0.078 0.000 2.427 91 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 91 V C 2.387 178.601 176.094 0.200 0.000 1.051 91 V CA 1.014 63.425 62.300 0.186 0.000 1.048 91 V CB -0.327 31.490 31.823 -0.010 0.000 0.666 91 V HN 0.252 nan 8.190 nan 0.000 0.456 92 L N -1.288 120.013 121.223 0.130 0.000 2.201 92 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 92 L C 2.272 179.244 176.870 0.169 0.000 1.105 92 L CA 1.918 56.828 54.840 0.117 0.000 0.775 92 L CB -0.976 41.126 42.059 0.071 0.000 0.913 92 L HN 0.380 nan 8.230 nan 0.000 0.440 93 F N 0.525 120.494 119.950 0.032 0.000 2.060 93 F HA -0.209 4.318 4.527 -0.000 0.000 0.295 93 F C 2.379 178.139 175.800 -0.066 0.000 1.120 93 F CA 1.379 59.333 58.000 -0.076 0.000 1.205 93 F CB -0.670 38.281 39.000 -0.083 0.000 0.986 93 F HN -0.090 nan 8.300 nan 0.000 0.470 94 F N 0.320 120.412 119.950 0.237 0.000 2.161 94 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 94 F C 2.620 178.616 175.800 0.327 0.000 1.089 94 F CA 1.985 60.176 58.000 0.318 0.000 1.282 94 F CB -1.274 37.944 39.000 0.363 0.000 1.010 94 F HN -0.078 nan 8.300 nan 0.000 0.485 95 T N -0.664 114.081 114.554 0.318 0.000 2.720 95 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 95 T C 2.327 177.170 174.700 0.240 0.000 1.037 95 T CA 1.432 63.681 62.100 0.248 0.000 1.144 95 T CB -0.928 68.015 68.868 0.125 0.000 0.864 95 T HN 0.458 nan 8.240 nan 0.000 0.444 96 G N 0.310 109.101 108.800 -0.016 0.000 2.440 96 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 96 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 96 G C 1.209 175.977 174.900 -0.220 0.000 1.154 96 G CA 0.617 45.598 45.100 -0.199 0.000 0.767 96 G HN 0.469 nan 8.290 nan 0.000 0.552 97 F N -0.145 119.807 119.950 0.004 0.000 2.163 97 F HA 0.225 4.752 4.527 -0.000 0.000 0.297 97 F C 2.312 178.193 175.800 0.136 0.000 1.094 97 F CA 0.235 58.228 58.000 -0.011 0.000 1.290 97 F CB -0.742 38.161 39.000 -0.162 0.000 1.017 97 F HN 0.067 nan 8.300 nan 0.000 0.483 98 F N -1.457 118.682 119.950 0.315 0.000 2.269 98 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 98 F C 2.275 178.360 175.800 0.475 0.000 1.082 98 F CA 0.903 59.115 58.000 0.353 0.000 1.360 98 F CB -0.507 38.699 39.000 0.344 0.000 1.041 98 F HN 0.073 nan 8.300 nan 0.000 0.512 99 W N 1.226 122.733 121.300 0.345 0.000 2.353 99 W HA -0.180 4.480 4.660 -0.000 0.000 0.319 99 W C 2.461 179.108 176.519 0.214 0.000 1.207 99 W CA 1.924 59.407 57.345 0.230 0.000 1.291 99 W CB -1.127 28.378 29.460 0.074 0.000 1.159 99 W HN -0.013 nan 8.180 nan 0.000 0.478 100 A N 0.264 123.324 122.820 0.400 0.000 1.927 100 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 100 A C 2.065 179.804 177.584 0.257 0.000 1.185 100 A CA 2.066 54.244 52.037 0.236 0.000 0.639 100 A CB -1.650 17.440 19.000 0.151 0.000 0.820 100 A HN 0.392 nan 8.150 nan 0.000 0.451 101 F N -0.828 119.163 119.950 0.068 0.000 2.051 101 F HA -0.190 4.337 4.527 -0.000 0.000 0.296 101 F C 2.180 177.874 175.800 -0.175 0.000 1.122 101 F CA 1.839 59.759 58.000 -0.134 0.000 1.201 101 F CB -0.711 38.087 39.000 -0.337 0.000 0.978 101 F HN 0.315 nan 8.300 nan 0.000 0.472 102 Y N -0.754 119.557 120.300 0.018 0.000 2.207 102 Y HA -0.302 4.248 4.550 -0.000 0.000 0.287 102 Y C 2.712 178.515 175.900 -0.161 0.000 1.156 102 Y CA 1.779 59.776 58.100 -0.172 0.000 1.182 102 Y CB -0.787 37.672 38.460 -0.002 0.000 0.979 102 Y HN 0.309 nan 8.280 nan 0.000 0.521 103 H N -0.700 118.442 119.070 0.120 0.000 2.319 103 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 103 H C 2.263 177.555 175.328 -0.060 0.000 1.092 103 H CA 2.191 58.295 56.048 0.094 0.000 1.302 103 H CB -0.183 29.695 29.762 0.193 0.000 1.373 103 H HN 0.088 nan 8.280 nan 0.000 0.497 104 S N -0.699 114.928 115.700 -0.120 0.000 2.371 104 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 104 S C 2.307 176.575 174.600 -0.553 0.000 1.029 104 S CA 1.013 59.077 58.200 -0.227 0.000 0.978 104 S CB -0.280 62.878 63.200 -0.070 0.000 0.833 104 S HN 0.719 nan 8.310 nan 0.000 0.466 105 S N 1.504 116.569 115.700 -1.059 0.000 2.453 105 S HA 0.150 4.620 4.470 -0.000 0.000 0.231 105 S C 1.649 175.872 174.600 -0.627 0.000 1.005 105 S CA 0.473 57.738 58.200 -1.558 0.000 0.949 105 S CB -0.456 61.348 63.200 -2.326 0.000 0.774 105 S HN 0.390 nan 8.310 nan 0.000 0.510 106 L N 0.461 121.494 121.223 -0.317 0.000 2.307 106 L HA 0.331 4.671 4.340 -0.000 0.000 0.211 106 L C 1.370 178.171 176.870 -0.115 0.000 1.099 106 L CA 0.692 55.469 54.840 -0.105 0.000 0.816 106 L CB -0.196 41.833 42.059 -0.051 0.000 0.952 106 L HN 0.436 nan 8.230 nan 0.000 0.455 107 A N 0.568 123.284 122.820 -0.174 0.000 3.105 107 A HA 0.490 4.810 4.320 -0.000 0.000 0.336 107 A C -2.476 175.058 177.584 -0.084 0.000 1.042 107 A CA -1.106 50.855 52.037 -0.127 0.000 0.851 107 A CB -0.337 18.556 19.000 -0.178 0.000 1.068 107 A HN -0.106 nan 8.150 nan 0.000 0.477 108 P HA 0.191 nan 4.420 nan 0.000 0.266 108 P C 0.811 178.138 177.300 0.045 0.000 1.215 108 P CA 0.418 63.567 63.100 0.081 0.000 0.763 108 P CB 0.699 32.496 31.700 0.162 0.000 0.806 109 T N 1.736 116.321 114.554 0.050 0.000 2.701 109 T HA 0.159 4.509 4.350 -0.000 0.000 0.303 109 T C -1.684 173.030 174.700 0.023 0.000 1.030 109 T CA -1.348 60.770 62.100 0.030 0.000 1.010 109 T CB -0.305 68.585 68.868 0.036 0.000 1.007 109 T HN 0.104 nan 8.240 nan 0.000 0.532 110 P HA -0.036 nan 4.420 nan 0.000 0.216 110 P C 1.315 178.614 177.300 -0.002 0.000 1.150 110 P CA 1.039 64.140 63.100 0.002 0.000 0.837 110 P CB -0.045 31.655 31.700 0.001 0.000 0.786 111 E N -0.887 119.315 120.200 0.004 0.000 2.267 111 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 111 E C 1.512 178.102 176.600 -0.016 0.000 0.998 111 E CA 0.902 57.300 56.400 -0.003 0.000 0.830 111 E CB -0.696 29.008 29.700 0.007 0.000 0.751 111 E HN 0.291 nan 8.360 nan 0.000 0.491 112 L N -1.783 119.434 121.223 -0.010 0.000 2.585 112 L HA 0.283 4.623 4.340 -0.000 0.000 0.226 112 L C 1.243 178.078 176.870 -0.058 0.000 1.113 112 L CA 0.299 55.114 54.840 -0.041 0.000 0.876 112 L CB 0.237 42.295 42.059 -0.003 0.000 1.072 112 L HN 0.291 nan 8.230 nan 0.000 0.468 113 G N -0.223 108.557 108.800 -0.034 0.000 2.134 113 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.209 113 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.209 113 G C 0.810 175.697 174.900 -0.022 0.000 0.993 113 G CA -0.081 44.996 45.100 -0.037 0.000 0.669 113 G HN 0.572 nan 8.290 nan 0.000 0.519 114 G N -1.222 107.576 108.800 -0.003 0.000 2.366 114 G HA2 0.078 4.038 3.960 -0.000 0.000 0.299 114 G HA3 0.078 4.038 3.960 -0.000 0.000 0.299 114 G C 1.024 175.933 174.900 0.015 0.000 1.020 114 G CA 1.310 46.416 45.100 0.010 0.000 1.026 114 G HN 2.479 nan 8.290 nan 0.000 0.512 115 C N -2.960 116.356 119.300 0.028 0.000 3.318 115 C HA 0.910 5.370 4.460 -0.000 0.000 0.322 115 C C -0.607 174.445 174.990 0.103 0.000 1.398 115 C CA -1.759 57.278 59.018 0.032 0.000 1.339 115 C CB 1.996 29.719 27.740 -0.028 0.000 1.668 115 C HN 0.948 nan 8.230 nan 0.000 0.462 116 W N 2.591 123.806 121.300 -0.141 0.000 3.042 116 W HA 0.554 5.214 4.660 -0.000 0.000 0.337 116 W C -2.624 173.777 176.519 -0.198 0.000 1.086 116 W CA -1.350 55.894 57.345 -0.169 0.000 1.236 116 W CB 1.954 31.296 29.460 -0.197 0.000 1.381 116 W HN 0.863 nan 8.180 nan 0.000 0.472 117 P HA 0.231 nan 4.420 nan 0.000 0.272 117 P C -2.539 174.342 177.300 -0.697 0.000 1.223 117 P CA -0.889 61.608 63.100 -1.005 0.000 0.784 117 P CB 0.168 31.324 31.700 -0.906 0.000 0.923 118 P HA -0.019 nan 4.420 nan 0.000 0.269 118 P C -0.074 176.979 177.300 -0.412 0.000 1.205 118 P CA 0.483 63.299 63.100 -0.474 0.000 0.780 118 P CB -0.089 31.323 31.700 -0.479 0.000 0.858 119 T N 2.122 116.514 114.554 -0.269 0.000 2.829 119 T HA 0.325 4.675 4.350 -0.000 0.000 0.293 119 T C 1.319 175.853 174.700 -0.277 0.000 0.970 119 T CA 1.506 63.467 62.100 -0.230 0.000 1.168 119 T CB -0.623 68.160 68.868 -0.143 0.000 0.911 119 T HN 0.820 nan 8.240 nan 0.000 0.535 120 G N 3.199 111.797 108.800 -0.337 0.000 2.159 120 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.227 120 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.227 120 G C -0.005 174.549 174.900 -0.576 0.000 0.986 120 G CA -0.648 44.235 45.100 -0.361 0.000 0.651 120 G HN 0.616 nan 8.290 nan 0.000 0.523 121 I N 2.011 122.116 120.570 -0.776 0.000 2.378 121 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 121 I C -0.413 175.118 176.117 -0.977 0.000 0.992 121 I CA -0.928 59.851 61.300 -0.868 0.000 1.154 121 I CB 1.345 38.669 38.000 -1.127 0.000 1.315 121 I HN 0.076 nan 8.210 nan 0.000 0.448 122 H N 6.214 125.110 119.070 -0.290 0.000 2.725 122 H HA 0.364 4.920 4.556 -0.000 0.000 0.283 122 H C -2.230 173.032 175.328 -0.109 0.000 1.110 122 H CA -1.838 54.103 56.048 -0.179 0.000 1.289 122 H CB 0.782 30.494 29.762 -0.084 0.000 1.400 122 H HN 0.237 nan 8.280 nan 0.000 0.493 123 P HA -0.012 nan 4.420 nan 0.000 0.269 123 P C 0.396 177.791 177.300 0.158 0.000 1.217 123 P CA -0.247 62.843 63.100 -0.016 0.000 0.783 123 P CB 1.004 32.681 31.700 -0.038 0.000 0.898 124 L N 1.805 123.177 121.223 0.249 0.000 2.439 124 L HA 0.156 4.496 4.340 -0.000 0.000 0.269 124 L C 1.093 178.101 176.870 0.229 0.000 1.179 124 L CA -0.386 54.605 54.840 0.252 0.000 0.828 124 L CB -0.082 42.184 42.059 0.345 0.000 1.106 124 L HN 0.397 nan 8.230 nan 0.000 0.467 125 N N 4.352 123.162 118.700 0.184 0.000 2.431 125 N HA 0.073 4.813 4.740 -0.000 0.000 0.265 125 N C -1.544 174.086 175.510 0.199 0.000 1.184 125 N CA -1.768 51.378 53.050 0.159 0.000 0.943 125 N CB 1.064 39.618 38.487 0.112 0.000 1.080 125 N HN 0.326 nan 8.380 nan 0.000 0.477 126 P HA -0.119 nan 4.420 nan 0.000 0.222 126 P C 1.001 178.407 177.300 0.177 0.000 1.147 126 P CA 0.534 63.775 63.100 0.234 0.000 0.790 126 P CB 0.446 32.190 31.700 0.072 0.000 0.780 127 L N -0.490 120.789 121.223 0.093 0.000 2.610 127 L HA 0.125 4.465 4.340 -0.000 0.000 0.232 127 L C 1.709 178.613 176.870 0.057 0.000 1.149 127 L CA 0.972 55.842 54.840 0.051 0.000 0.872 127 L CB -1.353 40.725 42.059 0.033 0.000 0.992 127 L HN 0.075 nan 8.230 nan 0.000 0.447 128 E N -1.128 119.124 120.200 0.087 0.000 3.651 128 E HA 0.081 4.431 4.350 -0.000 0.000 0.355 128 E C 1.714 178.346 176.600 0.053 0.000 0.603 128 E CA -0.103 56.338 56.400 0.069 0.000 1.746 128 E CB 0.243 29.991 29.700 0.080 0.000 2.323 128 E HN -0.127 nan 8.360 nan 0.000 0.497 129 V N 2.009 121.962 119.914 0.066 0.000 2.407 129 V HA -0.153 3.966 4.120 -0.000 0.000 0.248 129 V C -1.185 174.909 176.094 0.001 0.000 1.055 129 V CA 1.884 64.195 62.300 0.017 0.000 1.049 129 V CB -1.301 30.538 31.823 0.026 0.000 0.662 129 V HN 0.305 nan 8.190 nan 0.000 0.455 130 P HA -0.144 nan 4.420 nan 0.000 0.218 130 P C 1.852 179.119 177.300 -0.056 0.000 1.148 130 P CA 1.132 64.287 63.100 0.093 0.000 0.822 130 P CB -0.001 31.856 31.700 0.261 0.000 0.784 131 L N -1.246 119.940 121.223 -0.061 0.000 2.131 131 L HA -0.037 4.303 4.340 -0.000 0.000 0.206 131 L C 2.018 178.797 176.870 -0.152 0.000 1.087 131 L CA 1.449 56.172 54.840 -0.195 0.000 0.767 131 L CB -1.367 40.646 42.059 -0.076 0.000 0.917 131 L HN -0.135 nan 8.230 nan 0.000 0.441 132 L N 0.066 121.227 121.223 -0.104 0.000 1.976 132 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 132 L C 2.260 179.031 176.870 -0.165 0.000 1.071 132 L CA 1.796 56.568 54.840 -0.114 0.000 0.746 132 L CB -1.142 40.844 42.059 -0.121 0.000 0.890 132 L HN 0.322 nan 8.230 nan 0.000 0.432 133 N N -0.692 117.875 118.700 -0.221 0.000 2.133 133 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 133 N C 1.684 177.088 175.510 -0.177 0.000 1.012 133 N CA 2.043 54.922 53.050 -0.285 0.000 0.871 133 N CB -0.565 37.631 38.487 -0.485 0.000 1.011 133 N HN 0.504 nan 8.380 nan 0.000 0.435 134 T N 0.169 114.690 114.554 -0.055 0.000 2.770 134 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 134 T C 2.149 176.828 174.700 -0.034 0.000 1.039 134 T CA 1.598 63.725 62.100 0.045 0.000 1.142 134 T CB -0.372 68.386 68.868 -0.182 0.000 0.868 134 T HN 0.483 nan 8.240 nan 0.000 0.435 135 S N 1.101 116.763 115.700 -0.063 0.000 2.442 135 S HA -0.062 4.408 4.470 -0.000 0.000 0.236 135 S C 2.110 176.713 174.600 0.005 0.000 1.007 135 S CA 0.704 58.891 58.200 -0.023 0.000 0.965 135 S CB -0.769 62.420 63.200 -0.018 0.000 0.773 135 S HN 0.249 nan 8.310 nan 0.000 0.504 136 V N 1.732 121.635 119.914 -0.018 0.000 2.323 136 V HA -0.018 4.102 4.120 -0.000 0.000 0.244 136 V C 2.571 178.679 176.094 0.024 0.000 1.041 136 V CA 1.619 63.934 62.300 0.025 0.000 1.025 136 V CB -0.571 31.238 31.823 -0.024 0.000 0.656 136 V HN 0.505 nan 8.190 nan 0.000 0.451 137 L N -0.875 120.304 121.223 -0.074 0.000 2.093 137 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 137 L C 2.404 179.255 176.870 -0.032 0.000 1.085 137 L CA 1.440 56.190 54.840 -0.151 0.000 0.755 137 L CB -0.524 41.292 42.059 -0.405 0.000 0.904 137 L HN 0.329 nan 8.230 nan 0.000 0.435 138 L N -0.204 121.025 121.223 0.009 0.000 2.046 138 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 138 L C 2.866 179.790 176.870 0.091 0.000 1.077 138 L CA 1.255 56.126 54.840 0.052 0.000 0.747 138 L CB -0.603 41.482 42.059 0.044 0.000 0.896 138 L HN 0.248 nan 8.230 nan 0.000 0.432 139 A N -0.131 122.742 122.820 0.089 0.000 1.933 139 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 139 A C 2.500 180.181 177.584 0.161 0.000 1.175 139 A CA 1.856 53.961 52.037 0.114 0.000 0.628 139 A CB -0.622 18.440 19.000 0.104 0.000 0.814 139 A HN 0.529 nan 8.150 nan 0.000 0.444 140 S N -0.363 115.451 115.700 0.190 0.000 2.423 140 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 140 S C 1.960 176.761 174.600 0.336 0.000 1.014 140 S CA 1.368 59.734 58.200 0.277 0.000 0.965 140 S CB -0.856 62.614 63.200 0.452 0.000 0.785 140 S HN 0.623 nan 8.310 nan 0.000 0.495 141 G N 1.266 110.242 108.800 0.292 0.000 2.402 141 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.216 141 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.216 141 G C 1.424 176.520 174.900 0.326 0.000 1.162 141 G CA 0.926 46.232 45.100 0.343 0.000 0.777 141 G HN 0.472 nan 8.290 nan 0.000 0.539 142 V N 1.864 121.922 119.914 0.240 0.000 2.270 142 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 142 V C 3.284 179.545 176.094 0.278 0.000 1.043 142 V CA 2.406 64.837 62.300 0.219 0.000 1.014 142 V CB -0.602 31.311 31.823 0.150 0.000 0.645 142 V HN 0.609 nan 8.190 nan 0.000 0.447 143 S N -0.230 115.638 115.700 0.280 0.000 2.419 143 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 143 S C 2.013 176.750 174.600 0.229 0.000 1.016 143 S CA 1.734 60.144 58.200 0.350 0.000 0.974 143 S CB -0.640 62.733 63.200 0.289 0.000 0.786 143 S HN 0.557 nan 8.310 nan 0.000 0.492 144 I N 1.306 121.982 120.570 0.176 0.000 2.761 144 I HA -0.103 4.067 4.170 -0.000 0.000 0.261 144 I C 1.930 178.207 176.117 0.268 0.000 1.198 144 I CA 1.102 62.468 61.300 0.110 0.000 1.482 144 I CB -0.312 37.655 38.000 -0.055 0.000 1.100 144 I HN 0.325 nan 8.210 nan 0.000 0.445 145 T N 0.080 114.840 114.554 0.343 0.000 2.812 145 T HA -0.219 4.131 4.350 -0.000 0.000 0.264 145 T C 1.306 176.283 174.700 0.461 0.000 1.042 145 T CA 1.367 63.725 62.100 0.430 0.000 1.140 145 T CB -0.419 68.654 68.868 0.341 0.000 0.870 145 T HN 0.632 nan 8.240 nan 0.000 0.445 146 W N 2.705 124.108 121.300 0.173 0.000 2.374 146 W HA 0.074 4.734 4.660 -0.000 0.000 0.288 146 W C 2.344 178.955 176.519 0.154 0.000 1.218 146 W CA 0.423 57.835 57.345 0.112 0.000 1.245 146 W CB -0.891 28.602 29.460 0.053 0.000 1.126 146 W HN 0.240 nan 8.180 nan 0.000 0.545 147 A N -0.290 122.508 122.820 -0.038 0.000 1.873 147 A HA -0.264 4.056 4.320 -0.000 0.000 0.215 147 A C 2.210 179.767 177.584 -0.045 0.000 1.186 147 A CA 1.873 53.813 52.037 -0.161 0.000 0.616 147 A CB -1.608 17.407 19.000 0.026 0.000 0.823 147 A HN 0.609 nan 8.150 nan 0.000 0.442 148 H N -1.348 117.804 119.070 0.136 0.000 2.319 148 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 148 H C 2.023 177.310 175.328 -0.070 0.000 1.092 148 H CA 1.904 57.958 56.048 0.010 0.000 1.302 148 H CB -0.194 29.757 29.762 0.315 0.000 1.373 148 H HN 0.674 nan 8.280 nan 0.000 0.497 149 H N -0.565 118.477 119.070 -0.046 0.000 2.421 149 H HA -0.071 4.485 4.556 -0.000 0.000 0.298 149 H C 2.521 177.823 175.328 -0.045 0.000 1.087 149 H CA 1.070 57.088 56.048 -0.050 0.000 1.330 149 H CB 0.333 30.157 29.762 0.103 0.000 1.388 149 H HN 0.317 nan 8.280 nan 0.000 0.526 150 S N 0.754 116.496 115.700 0.071 0.000 2.345 150 S HA -0.113 4.357 4.470 -0.000 0.000 0.220 150 S C 2.222 176.760 174.600 -0.104 0.000 1.031 150 S CA 0.698 58.909 58.200 0.019 0.000 0.996 150 S CB -0.307 62.855 63.200 -0.062 0.000 0.882 150 S HN 0.165 nan 8.310 nan 0.000 0.445 151 L N 1.841 122.906 121.223 -0.262 0.000 2.012 151 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 151 L C 2.156 178.900 176.870 -0.209 0.000 1.073 151 L CA 1.891 56.533 54.840 -0.330 0.000 0.748 151 L CB -0.674 40.976 42.059 -0.681 0.000 0.891 151 L HN 0.317 nan 8.230 nan 0.000 0.431 152 M N -0.983 118.461 119.600 -0.259 0.000 2.213 152 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 152 M C 1.549 177.806 176.300 -0.072 0.000 1.062 152 M CA 1.588 56.795 55.300 -0.154 0.000 1.105 152 M CB -0.299 32.130 32.600 -0.285 0.000 1.385 152 M HN 0.302 nan 8.290 nan 0.000 0.417 153 E N -0.215 119.955 120.200 -0.051 0.000 2.445 153 E HA 0.106 4.456 4.350 -0.000 0.000 0.189 153 E C 0.977 177.584 176.600 0.012 0.000 1.069 153 E CA 0.193 56.596 56.400 0.004 0.000 0.871 153 E CB -0.024 29.705 29.700 0.048 0.000 0.991 153 E HN 0.661 nan 8.360 nan 0.000 0.481 154 G N 2.465 111.259 108.800 -0.009 0.000 2.168 154 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 154 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 154 G C -0.085 174.814 174.900 -0.003 0.000 0.997 154 G CA 0.401 45.501 45.100 0.001 0.000 0.708 154 G HN 0.319 nan 8.290 nan 0.000 0.520 155 D N -0.047 120.350 120.400 -0.005 0.000 2.441 155 D HA 0.294 4.934 4.640 -0.000 0.000 0.221 155 D C 1.542 177.801 176.300 -0.068 0.000 1.156 155 D CA -0.573 53.426 54.000 -0.001 0.000 0.896 155 D CB 0.316 41.176 40.800 0.100 0.000 1.028 155 D HN 0.378 nan 8.370 nan 0.000 0.509 156 R N 3.739 124.177 120.500 -0.103 0.000 2.073 156 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 156 R C 1.846 178.023 176.300 -0.205 0.000 1.134 156 R CA 1.171 57.167 56.100 -0.173 0.000 0.952 156 R CB 0.142 30.332 30.300 -0.184 0.000 0.850 156 R HN 0.288 nan 8.270 nan 0.000 0.433 157 K N -0.335 119.937 120.400 -0.213 0.000 1.991 157 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 157 K C 1.903 178.397 176.600 -0.177 0.000 1.049 157 K CA 2.219 58.359 56.287 -0.246 0.000 0.932 157 K CB -0.252 32.037 32.500 -0.352 0.000 0.717 157 K HN 0.466 nan 8.250 nan 0.000 0.441 158 H N -0.616 118.426 119.070 -0.047 0.000 2.457 158 H HA -0.081 4.475 4.556 -0.000 0.000 0.294 158 H C 2.027 177.166 175.328 -0.316 0.000 1.064 158 H CA 1.006 57.020 56.048 -0.058 0.000 1.330 158 H CB 0.125 29.980 29.762 0.156 0.000 1.395 158 H HN 0.227 nan 8.280 nan 0.000 0.541 159 M N 0.749 120.249 119.600 -0.167 0.000 2.099 159 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 159 M C 1.868 178.024 176.300 -0.240 0.000 1.067 159 M CA 1.485 56.617 55.300 -0.281 0.000 1.124 159 M CB -0.379 32.055 32.600 -0.277 0.000 1.353 159 M HN 0.332 nan 8.290 nan 0.000 0.410 160 L N -0.252 120.856 121.223 -0.192 0.000 2.056 160 L HA -0.238 4.102 4.340 -0.000 0.000 0.207 160 L C 2.656 179.579 176.870 0.088 0.000 1.078 160 L CA 1.408 56.192 54.840 -0.094 0.000 0.749 160 L CB -0.690 41.225 42.059 -0.240 0.000 0.901 160 L HN 0.442 nan 8.230 nan 0.000 0.433 161 Q N -0.033 119.750 119.800 -0.028 0.000 2.002 161 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 161 Q C 2.307 178.256 176.000 -0.086 0.000 0.988 161 Q CA 2.070 57.885 55.803 0.021 0.000 0.843 161 Q CB -0.144 28.645 28.738 0.086 0.000 0.908 161 Q HN 0.509 nan 8.270 nan 0.000 0.420 162 A N 0.644 123.131 122.820 -0.556 0.000 1.902 162 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 162 A C 1.972 179.405 177.584 -0.252 0.000 1.181 162 A CA 1.408 52.990 52.037 -0.758 0.000 0.623 162 A CB -0.795 17.278 19.000 -1.544 0.000 0.818 162 A HN 0.504 nan 8.150 nan 0.000 0.443 163 L N -1.613 119.532 121.223 -0.130 0.000 2.131 163 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 163 L C 2.056 178.901 176.870 -0.043 0.000 1.092 163 L CA 1.825 56.659 54.840 -0.011 0.000 0.759 163 L CB -0.933 41.222 42.059 0.160 0.000 0.903 163 L HN 0.422 nan 8.230 nan 0.000 0.435 164 F N 0.118 119.993 119.950 -0.125 0.000 2.060 164 F HA -0.175 4.352 4.527 -0.000 0.000 0.295 164 F C 2.314 177.988 175.800 -0.210 0.000 1.120 164 F CA 1.807 59.640 58.000 -0.279 0.000 1.205 164 F CB -0.390 38.501 39.000 -0.182 0.000 0.986 164 F HN 0.031 nan 8.300 nan 0.000 0.470 165 I N -0.223 120.296 120.570 -0.085 0.000 2.145 165 I HA -0.421 3.749 4.170 -0.000 0.000 0.244 165 I C 2.258 178.262 176.117 -0.188 0.000 1.075 165 I CA 1.984 63.218 61.300 -0.110 0.000 1.332 165 I CB -1.037 37.020 38.000 0.095 0.000 1.033 165 I HN 0.214 nan 8.210 nan 0.000 0.410 166 T N 1.179 115.623 114.554 -0.183 0.000 2.684 166 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 166 T C 1.873 176.351 174.700 -0.369 0.000 1.036 166 T CA 1.625 63.585 62.100 -0.233 0.000 1.148 166 T CB -0.320 68.361 68.868 -0.311 0.000 0.863 166 T HN 0.249 nan 8.240 nan 0.000 0.436 167 I N 0.976 121.262 120.570 -0.474 0.000 2.226 167 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 167 I C 2.714 178.586 176.117 -0.409 0.000 1.100 167 I CA 1.128 62.129 61.300 -0.498 0.000 1.374 167 I CB -0.661 37.010 38.000 -0.548 0.000 1.057 167 I HN 0.240 nan 8.210 nan 0.000 0.413 168 T N 1.206 115.448 114.554 -0.519 0.000 2.746 168 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 168 T C 1.939 176.562 174.700 -0.128 0.000 1.039 168 T CA 1.315 63.174 62.100 -0.401 0.000 1.142 168 T CB -0.316 68.239 68.868 -0.523 0.000 0.866 168 T HN 0.244 nan 8.240 nan 0.000 0.444 169 L N 0.567 121.753 121.223 -0.060 0.000 2.083 169 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 169 L C 3.002 179.985 176.870 0.189 0.000 1.083 169 L CA 1.307 56.222 54.840 0.125 0.000 0.752 169 L CB -0.945 41.193 42.059 0.132 0.000 0.899 169 L HN 0.353 nan 8.230 nan 0.000 0.433 170 G N -0.505 108.369 108.800 0.124 0.000 2.418 170 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 170 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 170 G C 1.592 176.613 174.900 0.202 0.000 1.158 170 G CA 0.912 46.158 45.100 0.245 0.000 0.771 170 G HN 0.186 nan 8.290 nan 0.000 0.545 171 V N -0.132 119.836 119.914 0.090 0.000 2.307 171 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 171 V C 2.292 178.488 176.094 0.171 0.000 1.045 171 V CA 1.565 63.919 62.300 0.089 0.000 1.024 171 V CB -0.705 31.115 31.823 -0.004 0.000 0.651 171 V HN 0.438 nan 8.190 nan 0.000 0.449 172 Y N 0.694 121.001 120.300 0.012 0.000 2.114 172 Y HA -0.332 4.218 4.550 -0.000 0.000 0.282 172 Y C 2.331 178.243 175.900 0.021 0.000 1.165 172 Y CA 1.736 59.839 58.100 0.004 0.000 1.148 172 Y CB -0.950 37.510 38.460 -0.001 0.000 0.972 172 Y HN 0.333 nan 8.280 nan 0.000 0.504 173 F N 0.358 120.256 119.950 -0.086 0.000 2.069 173 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 173 F C 2.293 177.985 175.800 -0.180 0.000 1.113 173 F CA 2.639 60.488 58.000 -0.251 0.000 1.214 173 F CB -0.770 38.087 39.000 -0.237 0.000 0.978 173 F HN -0.049 nan 8.300 nan 0.000 0.474 174 T N 1.911 116.598 114.554 0.221 0.000 2.759 174 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 174 T C 2.059 176.712 174.700 -0.078 0.000 1.042 174 T CA 1.794 63.948 62.100 0.090 0.000 1.140 174 T CB -0.482 68.480 68.868 0.157 0.000 0.864 174 T HN 0.261 nan 8.240 nan 0.000 0.455 175 L N 0.235 121.439 121.223 -0.032 0.000 2.027 175 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 175 L C 2.518 179.329 176.870 -0.098 0.000 1.074 175 L CA 1.097 55.920 54.840 -0.029 0.000 0.745 175 L CB -0.654 41.440 42.059 0.058 0.000 0.898 175 L HN 0.249 nan 8.230 nan 0.000 0.433 176 L N -0.499 120.609 121.223 -0.191 0.000 2.043 176 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 176 L C 2.711 179.432 176.870 -0.249 0.000 1.075 176 L CA 1.304 55.990 54.840 -0.256 0.000 0.752 176 L CB -0.500 41.277 42.059 -0.471 0.000 0.891 176 L HN 0.311 nan 8.230 nan 0.000 0.432 177 Q N -0.121 119.427 119.800 -0.419 0.000 2.124 177 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 177 Q C 2.207 178.089 176.000 -0.197 0.000 0.977 177 Q CA 1.901 57.488 55.803 -0.360 0.000 0.850 177 Q CB -0.244 28.135 28.738 -0.598 0.000 0.901 177 Q HN 0.462 nan 8.270 nan 0.000 0.429 178 A N -0.415 122.292 122.820 -0.188 0.000 1.902 178 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 178 A C 2.248 179.873 177.584 0.069 0.000 1.181 178 A CA 2.052 54.035 52.037 -0.089 0.000 0.623 178 A CB -1.177 17.782 19.000 -0.068 0.000 0.818 178 A HN 0.508 nan 8.150 nan 0.000 0.443 179 S N -0.504 115.222 115.700 0.045 0.000 2.356 179 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 179 S C 1.884 176.594 174.600 0.183 0.000 1.032 179 S CA 1.620 59.881 58.200 0.102 0.000 1.005 179 S CB -0.462 62.769 63.200 0.052 0.000 0.867 179 S HN 0.525 nan 8.310 nan 0.000 0.449 180 E N 0.273 120.578 120.200 0.175 0.000 2.070 180 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 180 E C 1.939 178.763 176.600 0.373 0.000 1.004 180 E CA 1.368 57.923 56.400 0.258 0.000 0.805 180 E CB -0.664 29.225 29.700 0.314 0.000 0.744 180 E HN 0.684 nan 8.360 nan 0.000 0.451 181 Y N -0.240 120.191 120.300 0.219 0.000 2.193 181 Y HA -0.250 4.300 4.550 -0.000 0.000 0.285 181 Y C 2.296 178.263 175.900 0.113 0.000 1.166 181 Y CA 1.081 59.327 58.100 0.242 0.000 1.181 181 Y CB -0.956 37.630 38.460 0.211 0.000 0.976 181 Y HN 0.213 nan 8.280 nan 0.000 0.520 182 Y N 0.671 121.062 120.300 0.153 0.000 2.206 182 Y HA -0.130 4.420 4.550 -0.000 0.000 0.292 182 Y C 2.157 178.054 175.900 -0.005 0.000 1.123 182 Y CA 1.349 59.475 58.100 0.043 0.000 1.142 182 Y CB 0.063 38.548 38.460 0.042 0.000 1.006 182 Y HN -0.054 nan 8.280 nan 0.000 0.518 183 E N 0.927 121.172 120.200 0.075 0.000 2.409 183 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 183 E C 0.635 177.151 176.600 -0.139 0.000 1.024 183 E CA 0.650 57.029 56.400 -0.035 0.000 0.861 183 E CB -0.553 29.184 29.700 0.062 0.000 0.788 183 E HN 0.386 nan 8.360 nan 0.000 0.521 184 A N 3.339 126.045 122.820 -0.191 0.000 2.522 184 A HA 0.118 4.438 4.320 -0.000 0.000 0.256 184 A C -1.110 176.189 177.584 -0.476 0.000 1.086 184 A CA -0.897 50.874 52.037 -0.443 0.000 0.763 184 A CB 0.168 18.776 19.000 -0.654 0.000 1.024 184 A HN -0.068 nan 8.150 nan 0.000 0.502 185 P HA -0.052 nan 4.420 nan 0.000 0.225 185 P C 0.037 177.263 177.300 -0.122 0.000 1.148 185 P CA 0.956 63.948 63.100 -0.180 0.000 0.779 185 P CB -0.246 31.442 31.700 -0.020 0.000 0.780 186 F N -0.358 119.567 119.950 -0.042 0.000 2.497 186 F HA 0.727 5.254 4.527 -0.000 0.000 0.331 186 F C 0.616 176.488 175.800 0.120 0.000 1.060 186 F CA -1.072 56.924 58.000 -0.006 0.000 0.989 186 F CB 0.336 39.297 39.000 -0.064 0.000 1.245 186 F HN -0.276 nan 8.300 nan 0.000 0.486 187 T N -1.690 113.049 114.554 0.309 0.000 2.773 187 T HA 0.422 4.772 4.350 -0.000 0.000 0.278 187 T C 0.487 175.393 174.700 0.344 0.000 1.011 187 T CA -0.649 61.520 62.100 0.116 0.000 1.014 187 T CB 1.421 70.259 68.868 -0.051 0.000 1.293 187 T HN 0.870 nan 8.240 nan 0.000 0.554 188 I N 0.966 121.596 120.570 0.100 0.000 2.617 188 I HA -0.075 4.095 4.170 -0.000 0.000 0.256 188 I C 2.253 178.472 176.117 0.170 0.000 1.167 188 I CA 1.262 62.720 61.300 0.264 0.000 1.469 188 I CB -0.031 38.036 38.000 0.111 0.000 1.098 188 I HN 0.831 nan 8.210 nan 0.000 0.436 189 S N -1.133 114.619 115.700 0.087 0.000 2.561 189 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 189 S C 0.758 175.398 174.600 0.066 0.000 0.977 189 S CA 0.058 58.290 58.200 0.053 0.000 0.926 189 S CB -0.369 62.836 63.200 0.008 0.000 0.769 189 S HN 0.299 nan 8.310 nan 0.000 0.533 190 D N 2.978 123.444 120.400 0.111 0.000 2.934 190 D HA 0.455 5.095 4.640 -0.000 0.000 0.237 190 D C 1.283 177.624 176.300 0.067 0.000 1.158 190 D CA 0.850 54.898 54.000 0.080 0.000 0.971 190 D CB -0.314 40.550 40.800 0.107 0.000 1.123 190 D HN 0.549 nan 8.370 nan 0.000 0.467 191 G N -0.432 108.406 108.800 0.063 0.000 2.645 191 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.239 191 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.239 191 G C 1.007 175.983 174.900 0.127 0.000 1.331 191 G CA -0.238 44.904 45.100 0.069 0.000 0.890 191 G HN 0.286 nan 8.290 nan 0.000 0.572 192 V N 0.103 120.110 119.914 0.155 0.000 2.667 192 V HA -0.009 4.111 4.120 -0.000 0.000 0.252 192 V C 2.192 178.472 176.094 0.309 0.000 1.065 192 V CA 2.846 65.284 62.300 0.229 0.000 1.083 192 V CB -0.773 31.208 31.823 0.263 0.000 0.692 192 V HN 0.658 nan 8.190 nan 0.000 0.468 193 Y N 1.042 121.395 120.300 0.088 0.000 2.163 193 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 193 Y C 2.264 178.155 175.900 -0.016 0.000 1.136 193 Y CA 2.066 60.159 58.100 -0.012 0.000 1.147 193 Y CB -0.604 37.525 38.460 -0.551 0.000 0.987 193 Y HN 0.240 nan 8.280 nan 0.000 0.509 194 G N -1.036 107.922 108.800 0.263 0.000 2.402 194 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 194 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 194 G C 1.809 176.892 174.900 0.305 0.000 1.162 194 G CA 0.919 46.214 45.100 0.325 0.000 0.777 194 G HN 0.431 nan 8.290 nan 0.000 0.539 195 S N 0.485 116.326 115.700 0.236 0.000 2.365 195 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 195 S C 2.733 177.430 174.600 0.162 0.000 1.039 195 S CA 2.254 60.575 58.200 0.202 0.000 1.033 195 S CB -0.619 62.682 63.200 0.168 0.000 0.887 195 S HN 0.733 nan 8.310 nan 0.000 0.447 196 T N -0.696 113.943 114.554 0.142 0.000 2.942 196 T HA 0.037 4.387 4.350 -0.000 0.000 0.265 196 T C 1.555 176.203 174.700 -0.088 0.000 1.062 196 T CA 0.696 62.845 62.100 0.081 0.000 1.139 196 T CB -0.545 68.448 68.868 0.208 0.000 0.883 196 T HN 0.332 nan 8.240 nan 0.000 0.468 197 F N 1.150 120.907 119.950 -0.321 0.000 2.084 197 F HA 0.129 4.656 4.527 -0.000 0.000 0.296 197 F C 1.808 177.344 175.800 -0.441 0.000 1.111 197 F CA 1.084 58.756 58.000 -0.546 0.000 1.224 197 F CB -0.324 38.182 39.000 -0.823 0.000 0.991 197 F HN 0.112 nan 8.300 nan 0.000 0.471 198 F N -0.554 119.536 119.950 0.232 0.000 2.186 198 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 198 F C 2.241 178.041 175.800 -0.001 0.000 1.090 198 F CA 0.987 59.041 58.000 0.091 0.000 1.307 198 F CB -0.658 38.385 39.000 0.072 0.000 1.019 198 F HN -0.207 nan 8.300 nan 0.000 0.489 199 V N -0.460 119.504 119.914 0.084 0.000 2.548 199 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 199 V C 2.351 178.324 176.094 -0.202 0.000 1.055 199 V CA 1.584 63.848 62.300 -0.061 0.000 1.065 199 V CB -0.856 30.924 31.823 -0.071 0.000 0.681 199 V HN 0.337 nan 8.190 nan 0.000 0.462 200 A N 0.797 123.475 122.820 -0.236 0.000 1.855 200 A HA -0.155 4.165 4.320 -0.000 0.000 0.213 200 A C 2.477 180.079 177.584 0.031 0.000 1.195 200 A CA 2.051 53.954 52.037 -0.222 0.000 0.610 200 A CB -0.959 17.828 19.000 -0.354 0.000 0.837 200 A HN 0.572 nan 8.150 nan 0.000 0.444 201 T N -2.656 111.865 114.554 -0.055 0.000 2.995 201 T HA 0.080 4.430 4.350 -0.000 0.000 0.269 201 T C 1.811 176.755 174.700 0.407 0.000 1.091 201 T CA 1.444 63.662 62.100 0.196 0.000 1.128 201 T CB -0.600 68.288 68.868 0.033 0.000 0.891 201 T HN 0.373 nan 8.240 nan 0.000 0.492 202 G N 0.586 109.577 108.800 0.318 0.000 2.414 202 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.215 202 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.215 202 G C 1.173 176.188 174.900 0.193 0.000 1.188 202 G CA 0.403 45.681 45.100 0.297 0.000 0.783 202 G HN 0.467 nan 8.290 nan 0.000 0.537 203 F N 0.470 120.528 119.950 0.181 0.000 2.186 203 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 203 F C 2.473 178.557 175.800 0.475 0.000 1.090 203 F CA 1.304 59.446 58.000 0.237 0.000 1.307 203 F CB -0.415 38.545 39.000 -0.067 0.000 1.019 203 F HN 0.264 nan 8.300 nan 0.000 0.489 204 H N -0.138 119.304 119.070 0.619 0.000 2.353 204 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 204 H C 2.365 177.927 175.328 0.390 0.000 1.090 204 H CA 1.632 57.987 56.048 0.511 0.000 1.327 204 H CB -0.618 29.389 29.762 0.408 0.000 1.383 204 H HN 0.313 nan 8.280 nan 0.000 0.508 205 G N 1.554 110.642 108.800 0.479 0.000 2.440 205 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 205 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 205 G C 1.853 176.893 174.900 0.233 0.000 1.154 205 G CA 0.853 46.153 45.100 0.334 0.000 0.767 205 G HN 0.444 nan 8.290 nan 0.000 0.552 206 L N 0.136 121.537 121.223 0.295 0.000 2.083 206 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 206 L C 2.527 179.584 176.870 0.311 0.000 1.083 206 L CA 2.052 57.062 54.840 0.284 0.000 0.752 206 L CB -0.813 41.447 42.059 0.335 0.000 0.899 206 L HN 0.276 nan 8.230 nan 0.000 0.433 207 H N -1.296 117.920 119.070 0.242 0.000 2.387 207 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 207 H C 2.262 177.668 175.328 0.129 0.000 1.090 207 H CA 1.742 57.933 56.048 0.238 0.000 1.332 207 H CB -0.509 29.344 29.762 0.151 0.000 1.386 207 H HN 0.221 nan 8.280 nan 0.000 0.516 208 V N 0.355 120.282 119.914 0.023 0.000 2.407 208 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 208 V C 2.357 178.574 176.094 0.205 0.000 1.055 208 V CA 1.657 63.947 62.300 -0.017 0.000 1.049 208 V CB -0.494 31.190 31.823 -0.231 0.000 0.662 208 V HN 0.357 nan 8.190 nan 0.000 0.455 209 I N -0.510 120.163 120.570 0.173 0.000 2.252 209 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 209 I C 2.243 178.455 176.117 0.159 0.000 1.102 209 I CA 1.631 63.023 61.300 0.153 0.000 1.385 209 I CB -0.207 37.866 38.000 0.122 0.000 1.064 209 I HN 0.215 nan 8.210 nan 0.000 0.414 210 I N 0.473 121.150 120.570 0.177 0.000 2.226 210 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 210 I C 2.603 178.849 176.117 0.214 0.000 1.100 210 I CA 1.605 62.994 61.300 0.148 0.000 1.374 210 I CB -0.854 37.214 38.000 0.112 0.000 1.057 210 I HN 0.274 nan 8.210 nan 0.000 0.413 211 G N -0.327 108.724 108.800 0.418 0.000 2.408 211 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 211 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 211 G C 1.773 176.819 174.900 0.242 0.000 1.150 211 G CA 0.812 46.253 45.100 0.568 0.000 0.776 211 G HN 0.316 nan 8.290 nan 0.000 0.542 212 S N 0.205 116.004 115.700 0.166 0.000 2.355 212 S HA -0.102 4.368 4.470 -0.000 0.000 0.222 212 S C 2.622 177.202 174.600 -0.033 0.000 1.031 212 S CA 1.707 59.867 58.200 -0.067 0.000 0.993 212 S CB -0.442 62.765 63.200 0.011 0.000 0.859 212 S HN 0.454 nan 8.310 nan 0.000 0.453 213 T N 2.320 116.909 114.554 0.058 0.000 2.635 213 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 213 T C 1.461 176.233 174.700 0.120 0.000 1.040 213 T CA 1.323 63.471 62.100 0.079 0.000 1.156 213 T CB -0.520 68.395 68.868 0.079 0.000 0.863 213 T HN 0.316 nan 8.240 nan 0.000 0.430 214 F N 1.708 121.595 119.950 -0.106 0.000 2.120 214 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 214 F C 2.076 177.783 175.800 -0.155 0.000 1.095 214 F CA 0.803 58.694 58.000 -0.181 0.000 1.249 214 F CB -0.998 37.846 39.000 -0.260 0.000 0.995 214 F HN 0.110 nan 8.300 nan 0.000 0.480 215 L N -0.583 120.563 121.223 -0.129 0.000 2.083 215 L HA -0.256 4.084 4.340 -0.000 0.000 0.209 215 L C 2.529 179.338 176.870 -0.102 0.000 1.083 215 L CA 1.232 55.900 54.840 -0.288 0.000 0.752 215 L CB -0.570 41.200 42.059 -0.483 0.000 0.899 215 L HN 0.108 nan 8.230 nan 0.000 0.433 216 I N -1.082 119.473 120.570 -0.025 0.000 2.179 216 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 216 I C 2.475 178.768 176.117 0.293 0.000 1.088 216 I CA 1.004 62.363 61.300 0.099 0.000 1.357 216 I CB -0.336 37.747 38.000 0.139 0.000 1.051 216 I HN 0.007 nan 8.210 nan 0.000 0.409 217 V N 0.451 120.522 119.914 0.261 0.000 2.282 217 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 217 V C 2.618 178.850 176.094 0.231 0.000 1.057 217 V CA 2.042 64.514 62.300 0.287 0.000 1.032 217 V CB -0.763 31.200 31.823 0.233 0.000 0.645 217 V HN 0.585 nan 8.190 nan 0.000 0.447 218 C N -0.859 118.546 119.300 0.174 0.000 2.411 218 C HA -0.163 4.297 4.460 -0.000 0.000 0.279 218 C C 2.525 177.647 174.990 0.220 0.000 1.288 218 C CA 0.992 60.167 59.018 0.262 0.000 1.764 218 C CB -1.286 26.548 27.740 0.157 0.000 1.974 218 C HN 0.645 nan 8.230 nan 0.000 0.498 219 F N 0.821 120.746 119.950 -0.042 0.000 2.095 219 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 219 F C 1.938 177.537 175.800 -0.336 0.000 1.104 219 F CA 1.741 59.611 58.000 -0.216 0.000 1.232 219 F CB -0.580 38.200 39.000 -0.367 0.000 0.987 219 F HN 0.170 nan 8.300 nan 0.000 0.475 220 F N 0.320 120.277 119.950 0.011 0.000 2.146 220 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 220 F C 2.566 178.160 175.800 -0.343 0.000 1.096 220 F CA 1.421 59.339 58.000 -0.137 0.000 1.275 220 F CB -0.864 38.132 39.000 -0.006 0.000 1.008 220 F HN -0.211 nan 8.300 nan 0.000 0.480 221 R N -0.080 120.273 120.500 -0.245 0.000 2.105 221 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 221 R C 2.168 177.989 176.300 -0.798 0.000 1.135 221 R CA 1.643 57.292 56.100 -0.751 0.000 0.967 221 R CB -0.516 29.362 30.300 -0.704 0.000 0.861 221 R HN 0.274 nan 8.270 nan 0.000 0.442 222 Q N 1.186 120.652 119.800 -0.558 0.000 2.079 222 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 222 Q C 1.936 177.590 176.000 -0.577 0.000 0.974 222 Q CA 1.400 56.938 55.803 -0.442 0.000 0.840 222 Q CB -0.307 28.291 28.738 -0.234 0.000 0.898 222 Q HN 0.337 nan 8.270 nan 0.000 0.430 223 L N 0.138 120.999 121.223 -0.604 0.000 2.042 223 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 223 L C 1.688 178.328 176.870 -0.384 0.000 1.076 223 L CA 1.583 56.087 54.840 -0.561 0.000 0.749 223 L CB -0.207 41.583 42.059 -0.448 0.000 0.893 223 L HN 0.237 nan 8.230 nan 0.000 0.432 224 K N -0.548 119.720 120.400 -0.220 0.000 2.546 224 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 224 K C -0.148 176.683 176.600 0.385 0.000 1.028 224 K CA -0.077 56.276 56.287 0.110 0.000 1.150 224 K CB 0.106 32.623 32.500 0.029 0.000 0.876 224 K HN 0.076 nan 8.250 nan 0.000 0.508 225 F N -0.596 119.316 119.950 -0.063 0.000 3.006 225 F HA -0.332 4.195 4.527 -0.000 0.000 0.289 225 F C 1.086 176.917 175.800 0.050 0.000 0.772 225 F CA 0.709 58.704 58.000 -0.009 0.000 1.162 225 F CB -2.656 36.356 39.000 0.021 0.000 1.382 225 F HN 0.458 nan 8.300 nan 0.000 0.406 226 H N -1.861 117.118 119.070 -0.152 0.000 2.422 226 H HA -0.087 4.469 4.556 -0.000 0.000 0.298 226 H C 0.739 175.955 175.328 -0.186 0.000 1.098 226 H CA 0.665 56.567 56.048 -0.243 0.000 1.315 226 H CB 0.001 29.473 29.762 -0.483 0.000 1.382 226 H HN 0.084 nan 8.280 nan 0.000 0.523 227 F N 1.804 121.830 119.950 0.125 0.000 2.410 227 F HA 0.145 4.672 4.527 -0.000 0.000 0.348 227 F C 1.066 176.909 175.800 0.071 0.000 1.106 227 F CA -0.962 57.082 58.000 0.073 0.000 1.163 227 F CB 0.886 39.887 39.000 0.001 0.000 1.129 227 F HN -0.117 nan 8.300 nan 0.000 0.516 228 T N -1.845 112.885 114.554 0.293 0.000 2.925 228 T HA 0.307 4.657 4.350 -0.000 0.000 0.285 228 T C 1.049 175.869 174.700 0.200 0.000 1.021 228 T CA -0.255 61.957 62.100 0.187 0.000 1.042 228 T CB 1.381 70.327 68.868 0.129 0.000 1.037 228 T HN 0.575 nan 8.240 nan 0.000 0.481 229 S N 1.470 117.249 115.700 0.131 0.000 2.488 229 S HA -0.146 4.324 4.470 -0.000 0.000 0.246 229 S C 1.304 175.964 174.600 0.100 0.000 0.992 229 S CA 1.024 59.288 58.200 0.108 0.000 0.963 229 S CB -0.540 62.689 63.200 0.048 0.000 0.754 229 S HN 0.811 nan 8.310 nan 0.000 0.519 230 N N -0.004 118.722 118.700 0.043 0.000 2.145 230 N HA 0.085 4.825 4.740 -0.000 0.000 0.219 230 N C -0.767 174.647 175.510 -0.159 0.000 1.266 230 N CA 0.035 53.042 53.050 -0.070 0.000 0.902 230 N CB 0.749 39.231 38.487 -0.009 0.000 1.078 230 N HN 0.678 nan 8.380 nan 0.000 0.513 231 H N 0.381 119.321 119.070 -0.217 0.000 3.177 231 H HA 0.175 4.731 4.556 -0.000 0.000 0.314 231 H C -0.917 174.401 175.328 -0.016 0.000 1.059 231 H CA -0.405 55.552 56.048 -0.152 0.000 1.515 231 H CB 0.169 29.935 29.762 0.007 0.000 1.672 231 H HN 0.186 nan 8.280 nan 0.000 0.514 232 H N 4.335 123.610 119.070 0.342 0.000 2.927 232 H HA -0.002 4.554 4.556 -0.000 0.000 0.213 232 H C -0.518 174.830 175.328 0.034 0.000 1.363 232 H CA -0.543 55.555 56.048 0.084 0.000 1.369 232 H CB -0.763 28.766 29.762 -0.388 0.000 2.040 232 H HN 0.532 nan 8.280 nan 0.000 0.544 233 F N 2.503 122.595 119.950 0.236 0.000 2.134 233 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 233 F C 2.350 178.159 175.800 0.015 0.000 1.097 233 F CA 1.806 59.854 58.000 0.080 0.000 1.264 233 F CB 0.038 39.107 39.000 0.115 0.000 1.001 233 F HN 0.491 nan 8.300 nan 0.000 0.479 234 G N -0.110 108.676 108.800 -0.024 0.000 2.469 234 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.219 234 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.219 234 G C 1.554 176.192 174.900 -0.438 0.000 1.150 234 G CA 1.034 46.070 45.100 -0.107 0.000 0.763 234 G HN 0.509 nan 8.290 nan 0.000 0.561 235 F N 1.168 120.731 119.950 -0.645 0.000 2.206 235 F HA 0.105 4.632 4.527 -0.000 0.000 0.298 235 F C 2.529 177.867 175.800 -0.769 0.000 1.090 235 F CA 1.610 59.137 58.000 -0.787 0.000 1.323 235 F CB 0.027 38.413 39.000 -1.024 0.000 1.028 235 F HN 0.210 nan 8.300 nan 0.000 0.492 236 E N 0.810 120.701 120.200 -0.515 0.000 2.023 236 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 236 E C 2.275 178.106 176.600 -1.282 0.000 1.003 236 E CA 1.801 57.720 56.400 -0.802 0.000 0.809 236 E CB -0.651 28.694 29.700 -0.592 0.000 0.755 236 E HN 0.422 nan 8.360 nan 0.000 0.449 237 A N 0.601 122.638 122.820 -1.305 0.000 1.908 237 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 237 A C 2.412 179.750 177.584 -0.410 0.000 1.181 237 A CA 2.343 53.890 52.037 -0.817 0.000 0.627 237 A CB -1.073 17.492 19.000 -0.725 0.000 0.818 237 A HN 0.384 nan 8.150 nan 0.000 0.445 238 A N -0.484 121.757 122.820 -0.965 0.000 1.972 238 A HA 0.204 4.524 4.320 -0.000 0.000 0.219 238 A C 2.414 179.690 177.584 -0.514 0.000 1.169 238 A CA 1.945 53.331 52.037 -1.085 0.000 0.635 238 A CB -0.782 17.197 19.000 -1.701 0.000 0.810 238 A HN 1.053 nan 8.150 nan 0.000 0.446 239 A N -1.726 120.682 122.820 -0.687 0.000 2.016 239 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 239 A C 1.894 179.498 177.584 0.032 0.000 1.162 239 A CA 1.041 52.795 52.037 -0.471 0.000 0.662 239 A CB -0.587 17.998 19.000 -0.691 0.000 0.812 239 A HN 0.689 nan 8.150 nan 0.000 0.450 240 W N -1.258 120.037 121.300 -0.008 0.000 2.407 240 W HA -0.067 4.593 4.660 -0.000 0.000 0.305 240 W C 2.119 178.796 176.519 0.264 0.000 1.196 240 W CA 0.795 58.243 57.345 0.171 0.000 1.311 240 W CB -1.484 28.070 29.460 0.157 0.000 1.135 240 W HN 0.543 nan 8.180 nan 0.000 0.514 241 Y N -0.948 119.602 120.300 0.417 0.000 2.274 241 Y HA -0.259 4.291 4.550 -0.000 0.000 0.290 241 Y C 2.548 178.689 175.900 0.402 0.000 1.145 241 Y CA 2.027 60.403 58.100 0.461 0.000 1.203 241 Y CB -0.716 38.031 38.460 0.479 0.000 0.984 241 Y HN -0.025 nan 8.280 nan 0.000 0.533 242 W N -0.152 121.216 121.300 0.114 0.000 2.388 242 W HA -0.228 4.432 4.660 -0.000 0.000 0.294 242 W C 1.917 178.347 176.519 -0.148 0.000 1.212 242 W CA 1.745 59.020 57.345 -0.116 0.000 1.271 242 W CB -0.270 29.007 29.460 -0.306 0.000 1.126 242 W HN 0.213 nan 8.180 nan 0.000 0.535 243 H N -0.594 118.542 119.070 0.109 0.000 2.389 243 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 243 H C 1.995 177.298 175.328 -0.042 0.000 1.081 243 H CA 1.620 57.673 56.048 0.009 0.000 1.345 243 H CB -1.214 28.622 29.762 0.123 0.000 1.393 243 H HN 0.299 nan 8.280 nan 0.000 0.520 244 F N 1.185 121.117 119.950 -0.031 0.000 2.069 244 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 244 F C 2.277 177.918 175.800 -0.264 0.000 1.113 244 F CA 1.145 59.052 58.000 -0.156 0.000 1.214 244 F CB -0.434 38.437 39.000 -0.217 0.000 0.978 244 F HN -0.144 nan 8.300 nan 0.000 0.474 245 V N 0.961 120.416 119.914 -0.765 0.000 2.343 245 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 245 V C 2.111 177.855 176.094 -0.583 0.000 1.051 245 V CA 2.337 64.072 62.300 -0.941 0.000 1.036 245 V CB -0.781 30.520 31.823 -0.871 0.000 0.654 245 V HN 0.489 nan 8.190 nan 0.000 0.451 246 D N -0.095 119.987 120.400 -0.530 0.000 2.144 246 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 246 D C 1.989 178.245 176.300 -0.075 0.000 0.984 246 D CA 1.473 55.278 54.000 -0.326 0.000 0.834 246 D CB -0.075 40.553 40.800 -0.288 0.000 0.955 246 D HN 0.266 nan 8.370 nan 0.000 0.465 247 V N -0.027 119.837 119.914 -0.083 0.000 2.379 247 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 247 V C 2.774 178.894 176.094 0.043 0.000 1.044 247 V CA 1.121 63.440 62.300 0.031 0.000 1.036 247 V CB -0.372 31.471 31.823 0.033 0.000 0.664 247 V HN 0.106 nan 8.190 nan 0.000 0.453 248 V N -0.350 119.444 119.914 -0.199 0.000 2.380 248 V HA -0.322 3.798 4.120 -0.000 0.000 0.251 248 V C 2.090 178.205 176.094 0.034 0.000 1.063 248 V CA 2.461 64.625 62.300 -0.226 0.000 1.055 248 V CB -0.675 30.754 31.823 -0.658 0.000 0.657 248 V HN 0.795 nan 8.190 nan 0.000 0.455 249 W N 0.199 121.404 121.300 -0.157 0.000 2.379 249 W HA -0.146 4.514 4.660 -0.000 0.000 0.307 249 W C 2.127 178.652 176.519 0.010 0.000 1.200 249 W CA 1.374 58.587 57.345 -0.220 0.000 1.297 249 W CB -0.188 29.138 29.460 -0.223 0.000 1.140 249 W HN 0.235 nan 8.180 nan 0.000 0.507 250 L N -0.158 121.080 121.223 0.025 0.000 2.127 250 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 250 L C 2.453 179.275 176.870 -0.080 0.000 1.089 250 L CA 1.486 56.304 54.840 -0.037 0.000 0.757 250 L CB -1.073 41.021 42.059 0.058 0.000 0.899 250 L HN -0.089 nan 8.230 nan 0.000 0.434 251 F N -0.221 119.684 119.950 -0.075 0.000 2.128 251 F HA -0.162 4.365 4.527 -0.000 0.000 0.295 251 F C 2.331 178.239 175.800 0.180 0.000 1.100 251 F CA 1.197 59.195 58.000 -0.003 0.000 1.260 251 F CB -0.483 38.377 39.000 -0.233 0.000 1.009 251 F HN -0.118 nan 8.300 nan 0.000 0.476 252 L N -1.468 119.918 121.223 0.272 0.000 2.012 252 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 252 L C 2.416 179.172 176.870 -0.191 0.000 1.073 252 L CA 1.557 56.373 54.840 -0.041 0.000 0.748 252 L CB -0.861 41.050 42.059 -0.246 0.000 0.891 252 L HN 0.156 nan 8.230 nan 0.000 0.431 253 Y N 0.364 120.250 120.300 -0.690 0.000 2.053 253 Y HA -0.293 4.257 4.550 -0.000 0.000 0.277 253 Y C 2.441 178.314 175.900 -0.044 0.000 1.159 253 Y CA 1.858 59.613 58.100 -0.575 0.000 1.125 253 Y CB -0.617 37.373 38.460 -0.784 0.000 0.969 253 Y HN -0.161 nan 8.280 nan 0.000 0.492 254 V N -0.764 119.112 119.914 -0.064 0.000 2.295 254 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 254 V C 2.419 178.601 176.094 0.147 0.000 1.049 254 V CA 2.147 64.498 62.300 0.085 0.000 1.024 254 V CB -0.898 30.953 31.823 0.046 0.000 0.648 254 V HN 0.421 nan 8.190 nan 0.000 0.447 255 S N -0.199 115.569 115.700 0.114 0.000 2.335 255 S HA -0.045 4.425 4.470 -0.000 0.000 0.216 255 S C 1.862 176.485 174.600 0.039 0.000 1.032 255 S CA 1.720 60.007 58.200 0.145 0.000 1.000 255 S CB -0.233 63.045 63.200 0.129 0.000 0.928 255 S HN 0.447 nan 8.310 nan 0.000 0.434 256 I N -0.540 119.809 120.570 -0.368 0.000 2.339 256 I HA -0.066 4.104 4.170 -0.000 0.000 0.245 256 I C 2.022 178.073 176.117 -0.111 0.000 1.096 256 I CA 1.133 62.110 61.300 -0.539 0.000 1.408 256 I CB -0.318 37.131 38.000 -0.919 0.000 1.092 256 I HN 0.262 nan 8.210 nan 0.000 0.423 257 Y N -0.800 119.449 120.300 -0.085 0.000 2.263 257 Y HA -0.223 4.327 4.550 -0.000 0.000 0.292 257 Y C 2.254 178.186 175.900 0.054 0.000 1.130 257 Y CA 1.373 59.487 58.100 0.024 0.000 1.179 257 Y CB -0.193 38.257 38.460 -0.017 0.000 0.998 257 Y HN 0.256 nan 8.280 nan 0.000 0.532 258 W N -0.970 120.265 121.300 -0.109 0.000 2.916 258 W HA -0.044 4.616 4.660 -0.000 0.000 0.289 258 W C 2.150 178.711 176.519 0.071 0.000 1.036 258 W CA 0.047 57.330 57.345 -0.104 0.000 1.776 258 W CB -1.478 27.811 29.460 -0.285 0.000 1.176 258 W HN 0.202 nan 8.180 nan 0.000 0.534 259 W N 1.677 123.016 121.300 0.066 0.000 2.363 259 W HA -0.033 4.627 4.660 -0.000 0.000 0.296 259 W C 2.106 178.709 176.519 0.141 0.000 1.212 259 W CA 2.826 60.149 57.345 -0.037 0.000 1.260 259 W CB -0.736 28.702 29.460 -0.038 0.000 1.131 259 W HN 0.006 nan 8.180 nan 0.000 0.530 260 G N 0.328 109.319 108.800 0.318 0.000 2.776 260 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.209 260 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.209 260 G C 0.751 175.816 174.900 0.276 0.000 1.145 260 G CA 0.554 45.830 45.100 0.293 0.000 0.791 260 G HN 0.306 nan 8.290 nan 0.000 0.530 261 S N 0.000 115.778 115.700 0.129 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.253 58.200 0.089 0.000 1.107 261 S CB 0.000 63.282 63.200 0.136 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517