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 2dyr_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 0.000 175.314 175.328 -0.024 0.000 0.993 3 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 Q N 1.552 121.044 119.800 -0.513 0.000 2.230 4 Q HA 0.374 4.714 4.340 -0.000 0.000 0.248 4 Q C -0.255 175.365 176.000 -0.634 0.000 0.915 4 Q CA -0.242 55.261 55.803 -0.500 0.000 0.900 4 Q CB 1.765 30.148 28.738 -0.592 0.000 1.229 4 Q HN 0.622 nan 8.270 nan 0.000 0.439 5 T N -1.568 112.763 114.554 -0.370 0.000 3.296 5 T HA 0.228 4.578 4.350 -0.000 0.000 0.285 5 T C -0.538 174.079 174.700 -0.139 0.000 1.014 5 T CA -0.305 61.657 62.100 -0.230 0.000 0.920 5 T CB -0.528 68.289 68.868 -0.085 0.000 1.143 5 T HN 0.821 nan 8.240 nan 0.000 0.522 6 H N -1.366 117.669 119.070 -0.059 0.000 2.737 6 H HA 0.845 5.401 4.556 -0.000 0.000 0.358 6 H C 0.745 176.008 175.328 -0.107 0.000 1.187 6 H CA -0.980 55.043 56.048 -0.040 0.000 1.221 6 H CB 1.239 31.052 29.762 0.085 0.000 1.799 6 H HN -0.010 nan 8.280 nan 0.000 0.568 7 A N 0.375 123.160 122.820 -0.060 0.000 2.345 7 A HA 0.185 4.505 4.320 -0.000 0.000 0.225 7 A C -0.589 176.924 177.584 -0.120 0.000 1.243 7 A CA -0.319 51.618 52.037 -0.166 0.000 0.875 7 A CB -0.910 17.933 19.000 -0.262 0.000 0.929 7 A HN 0.508 nan 8.150 nan 0.000 0.502 8 Y N -0.660 119.931 120.300 0.485 0.000 2.326 8 Y HA 0.298 4.848 4.550 -0.000 0.000 0.324 8 Y C 0.839 176.961 175.900 0.370 0.000 1.291 8 Y CA -0.576 57.708 58.100 0.305 0.000 1.348 8 Y CB 0.304 38.808 38.460 0.073 0.000 1.294 8 Y HN 0.332 nan 8.280 nan 0.000 0.525 9 H N 3.496 122.762 119.070 0.327 0.000 2.652 9 H HA 0.269 4.825 4.556 -0.000 0.000 0.298 9 H C -0.907 174.485 175.328 0.107 0.000 1.076 9 H CA -0.898 55.261 56.048 0.185 0.000 1.360 9 H CB 0.474 30.327 29.762 0.152 0.000 1.421 9 H HN 0.421 nan 8.280 nan 0.000 0.464 10 M N 6.567 126.254 119.600 0.145 0.000 2.094 10 M HA 0.119 4.599 4.480 -0.000 0.000 0.348 10 M C -0.422 175.730 176.300 -0.245 0.000 1.267 10 M CA -0.649 54.632 55.300 -0.032 0.000 1.125 10 M CB 0.806 33.447 32.600 0.069 0.000 1.527 10 M HN 0.276 nan 8.290 nan 0.000 0.447 11 V N 4.382 124.039 119.914 -0.429 0.000 2.614 11 V HA 0.094 4.214 4.120 -0.000 0.000 0.291 11 V C 0.865 176.826 176.094 -0.222 0.000 1.049 11 V CA -0.619 61.407 62.300 -0.457 0.000 1.038 11 V CB 0.190 31.760 31.823 -0.421 0.000 0.980 11 V HN 0.761 nan 8.190 nan 0.000 0.481 12 N N 4.384 122.989 118.700 -0.158 0.000 2.454 12 N HA 0.171 4.911 4.740 -0.000 0.000 0.254 12 N C -2.484 172.928 175.510 -0.163 0.000 1.228 12 N CA -1.025 51.956 53.050 -0.116 0.000 0.900 12 N CB 0.238 38.681 38.487 -0.073 0.000 1.089 12 N HN 0.520 nan 8.380 nan 0.000 0.449 13 P HA -0.040 nan 4.420 nan 0.000 0.262 13 P C -0.898 176.243 177.300 -0.265 0.000 1.182 13 P CA 0.475 63.462 63.100 -0.187 0.000 0.761 13 P CB 0.644 32.255 31.700 -0.148 0.000 0.795 14 S N 3.070 118.563 115.700 -0.344 0.000 2.526 14 S HA 0.567 5.037 4.470 -0.000 0.000 0.293 14 S C -1.802 172.441 174.600 -0.595 0.000 1.092 14 S CA -1.519 56.359 58.200 -0.536 0.000 0.980 14 S CB 1.094 63.951 63.200 -0.571 0.000 1.048 14 S HN 0.286 nan 8.310 nan 0.000 0.483 15 P HA 0.157 nan 4.420 nan 0.000 0.245 15 P C 0.774 177.816 177.300 -0.430 0.000 1.203 15 P CA 0.192 62.894 63.100 -0.662 0.000 0.792 15 P CB -0.001 31.221 31.700 -0.797 0.000 0.997 16 W N 1.170 122.326 121.300 -0.239 0.000 2.338 16 W HA -0.060 4.600 4.660 -0.000 0.000 0.304 16 W C -0.596 175.839 176.519 -0.140 0.000 1.212 16 W CA 0.121 57.341 57.345 -0.207 0.000 1.264 16 W CB -2.303 26.956 29.460 -0.335 0.000 1.142 16 W HN 0.131 nan 8.180 nan 0.000 0.512 17 P HA -0.209 nan 4.420 nan 0.000 0.215 17 P C 1.778 179.132 177.300 0.091 0.000 1.153 17 P CA 1.336 64.457 63.100 0.035 0.000 0.853 17 P CB -0.216 31.419 31.700 -0.109 0.000 0.788 18 L N -0.282 120.950 121.223 0.015 0.000 2.027 18 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 18 L C 2.199 179.116 176.870 0.077 0.000 1.074 18 L CA 2.570 57.426 54.840 0.027 0.000 0.745 18 L CB -1.845 40.199 42.059 -0.024 0.000 0.898 18 L HN 0.053 nan 8.230 nan 0.000 0.433 19 T N -3.777 110.855 114.554 0.129 0.000 2.867 19 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 19 T C 1.933 176.723 174.700 0.150 0.000 1.057 19 T CA 0.853 63.051 62.100 0.162 0.000 1.136 19 T CB -1.271 67.761 68.868 0.274 0.000 0.874 19 T HN 0.388 nan 8.240 nan 0.000 0.466 20 G N 1.190 110.104 108.800 0.190 0.000 2.402 20 G HA2 0.133 4.093 3.960 -0.000 0.000 0.216 20 G HA3 0.133 4.093 3.960 -0.000 0.000 0.216 20 G C 1.916 176.878 174.900 0.104 0.000 1.162 20 G CA 0.686 45.879 45.100 0.156 0.000 0.777 20 G HN 0.715 nan 8.290 nan 0.000 0.539 21 A N 0.605 123.489 122.820 0.108 0.000 1.902 21 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 21 A C 2.416 180.037 177.584 0.061 0.000 1.181 21 A CA 1.183 53.267 52.037 0.077 0.000 0.623 21 A CB -0.402 18.639 19.000 0.069 0.000 0.818 21 A HN 0.342 nan 8.150 nan 0.000 0.443 22 L N 0.461 121.721 121.223 0.061 0.000 2.141 22 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 22 L C 2.979 179.877 176.870 0.047 0.000 1.094 22 L CA 1.442 56.312 54.840 0.049 0.000 0.763 22 L CB -0.472 41.615 42.059 0.047 0.000 0.908 22 L HN 0.623 nan 8.230 nan 0.000 0.437 23 S N 0.137 115.868 115.700 0.052 0.000 2.402 23 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 23 S C 2.161 176.783 174.600 0.036 0.000 1.021 23 S CA 0.776 59.000 58.200 0.039 0.000 0.974 23 S CB -0.306 62.914 63.200 0.035 0.000 0.800 23 S HN 0.336 nan 8.310 nan 0.000 0.484 24 A N 1.894 124.740 122.820 0.043 0.000 1.902 24 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 24 A C 2.235 179.849 177.584 0.050 0.000 1.181 24 A CA 1.528 53.593 52.037 0.047 0.000 0.623 24 A CB -0.903 18.127 19.000 0.050 0.000 0.818 24 A HN 0.561 nan 8.150 nan 0.000 0.443 25 L N -0.119 121.133 121.223 0.048 0.000 2.046 25 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 25 L C 2.220 179.118 176.870 0.046 0.000 1.077 25 L CA 1.656 56.526 54.840 0.049 0.000 0.747 25 L CB -0.414 41.671 42.059 0.043 0.000 0.896 25 L HN 0.401 nan 8.230 nan 0.000 0.432 26 L N -1.500 119.746 121.223 0.038 0.000 2.093 26 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 26 L C 2.545 179.432 176.870 0.029 0.000 1.085 26 L CA 1.461 56.320 54.840 0.032 0.000 0.755 26 L CB -0.530 41.543 42.059 0.023 0.000 0.904 26 L HN 0.338 nan 8.230 nan 0.000 0.435 27 M N -0.451 119.167 119.600 0.030 0.000 2.132 27 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 27 M C 2.475 178.800 176.300 0.042 0.000 1.065 27 M CA 2.211 57.526 55.300 0.024 0.000 1.122 27 M CB -0.585 32.031 32.600 0.027 0.000 1.365 27 M HN 0.420 nan 8.290 nan 0.000 0.411 28 T N -2.410 112.182 114.554 0.064 0.000 2.812 28 T HA -0.020 4.330 4.350 -0.000 0.000 0.264 28 T C 1.920 176.679 174.700 0.098 0.000 1.042 28 T CA 1.554 63.708 62.100 0.089 0.000 1.140 28 T CB -0.508 68.419 68.868 0.098 0.000 0.870 28 T HN 0.195 nan 8.240 nan 0.000 0.445 29 S N 1.512 117.263 115.700 0.086 0.000 2.368 29 S HA 0.047 4.517 4.470 -0.000 0.000 0.225 29 S C 2.422 177.086 174.600 0.106 0.000 1.030 29 S CA 1.156 59.414 58.200 0.097 0.000 0.999 29 S CB -1.115 62.126 63.200 0.069 0.000 0.844 29 S HN 0.772 nan 8.310 nan 0.000 0.459 30 G N 1.484 110.326 108.800 0.070 0.000 2.418 30 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 30 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 30 G C 1.349 176.287 174.900 0.064 0.000 1.158 30 G CA 0.540 45.674 45.100 0.056 0.000 0.771 30 G HN 0.423 nan 8.290 nan 0.000 0.545 31 L N 0.474 121.705 121.223 0.013 0.000 2.083 31 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 31 L C 3.214 180.008 176.870 -0.126 0.000 1.083 31 L CA 1.586 56.344 54.840 -0.137 0.000 0.752 31 L CB -0.621 41.355 42.059 -0.138 0.000 0.899 31 L HN 0.209 nan 8.230 nan 0.000 0.433 32 T N -0.805 113.831 114.554 0.136 0.000 2.708 32 T HA -0.234 4.116 4.350 -0.000 0.000 0.266 32 T C 1.826 176.770 174.700 0.407 0.000 1.037 32 T CA 1.329 63.632 62.100 0.338 0.000 1.146 32 T CB -0.166 68.903 68.868 0.335 0.000 0.865 32 T HN 0.090 nan 8.240 nan 0.000 0.435 33 M N -0.037 119.783 119.600 0.367 0.000 2.117 33 M HA 0.012 4.492 4.480 -0.000 0.000 0.262 33 M C 1.785 178.320 176.300 0.392 0.000 1.065 33 M CA 1.190 56.764 55.300 0.456 0.000 1.114 33 M CB -0.649 32.118 32.600 0.278 0.000 1.361 33 M HN 0.468 nan 8.290 nan 0.000 0.408 34 W N -0.257 121.069 121.300 0.044 0.000 2.379 34 W HA -0.185 4.475 4.660 -0.000 0.000 0.307 34 W C 1.718 178.268 176.519 0.051 0.000 1.200 34 W CA 1.400 58.734 57.345 -0.018 0.000 1.297 34 W CB -0.797 28.557 29.460 -0.176 0.000 1.140 34 W HN 0.189 nan 8.180 nan 0.000 0.507 35 F N -0.784 119.054 119.950 -0.188 0.000 2.234 35 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 35 F C 2.462 177.861 175.800 -0.668 0.000 1.087 35 F CA 1.759 59.432 58.000 -0.544 0.000 1.340 35 F CB -1.140 37.571 39.000 -0.482 0.000 1.031 35 F HN 0.087 nan 8.300 nan 0.000 0.500 36 H N -3.915 115.102 119.070 -0.088 0.000 3.205 36 H HA 0.194 4.750 4.556 -0.000 0.000 0.252 36 H C 0.479 175.383 175.328 -0.707 0.000 1.015 36 H CA 0.370 56.121 56.048 -0.494 0.000 1.192 36 H CB 0.303 29.555 29.762 -0.849 0.000 1.474 36 H HN 0.138 nan 8.280 nan 0.000 0.484 37 F N 0.711 120.774 119.950 0.187 0.000 2.805 37 F HA 0.210 4.737 4.527 -0.000 0.000 0.317 37 F C 0.610 176.481 175.800 0.118 0.000 1.146 37 F CA -0.887 57.194 58.000 0.135 0.000 1.265 37 F CB -0.129 38.947 39.000 0.127 0.000 0.992 37 F HN -0.161 nan 8.300 nan 0.000 0.511 38 N N 1.877 120.688 118.700 0.185 0.000 2.722 38 N HA -0.267 4.473 4.740 -0.000 0.000 0.274 38 N C -0.526 175.125 175.510 0.236 0.000 0.987 38 N CA 0.846 54.004 53.050 0.180 0.000 0.817 38 N CB -0.562 37.995 38.487 0.117 0.000 0.921 38 N HN 0.305 nan 8.380 nan 0.000 0.565 39 S N 0.517 116.396 115.700 0.299 0.000 2.543 39 S HA 0.542 5.012 4.470 -0.000 0.000 0.271 39 S C 0.338 175.068 174.600 0.216 0.000 1.148 39 S CA -0.742 57.595 58.200 0.227 0.000 0.914 39 S CB 0.934 64.241 63.200 0.179 0.000 1.096 39 S HN 0.271 nan 8.310 nan 0.000 0.471 40 M N 2.949 122.603 119.600 0.089 0.000 2.346 40 M HA 0.118 4.598 4.480 -0.000 0.000 0.280 40 M C 1.292 177.561 176.300 -0.052 0.000 1.075 40 M CA -0.045 55.218 55.300 -0.061 0.000 0.989 40 M CB 0.033 32.496 32.600 -0.228 0.000 1.447 40 M HN 0.679 nan 8.290 nan 0.000 0.511 41 T N 1.481 116.037 114.554 0.003 0.000 2.622 41 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 41 T C 1.781 176.476 174.700 -0.008 0.000 1.047 41 T CA 1.291 63.390 62.100 -0.002 0.000 1.159 41 T CB -0.153 68.725 68.868 0.016 0.000 0.863 41 T HN 0.361 nan 8.240 nan 0.000 0.422 42 L N 0.296 121.526 121.223 0.011 0.000 2.012 42 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 42 L C 2.495 179.359 176.870 -0.010 0.000 1.073 42 L CA 0.972 55.819 54.840 0.011 0.000 0.748 42 L CB -0.454 41.626 42.059 0.035 0.000 0.891 42 L HN 0.236 nan 8.230 nan 0.000 0.431 43 L N -0.673 120.531 121.223 -0.032 0.000 2.042 43 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 43 L C 2.491 179.309 176.870 -0.087 0.000 1.076 43 L CA 1.894 56.687 54.840 -0.078 0.000 0.749 43 L CB -0.514 41.446 42.059 -0.165 0.000 0.893 43 L HN 0.193 nan 8.230 nan 0.000 0.432 44 M N -0.916 118.629 119.600 -0.091 0.000 2.117 44 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 44 M C 2.412 178.683 176.300 -0.048 0.000 1.065 44 M CA 1.764 57.017 55.300 -0.079 0.000 1.114 44 M CB -1.036 31.521 32.600 -0.071 0.000 1.361 44 M HN 0.289 nan 8.290 nan 0.000 0.408 45 I N -0.484 120.067 120.570 -0.031 0.000 2.252 45 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 45 I C 2.581 178.692 176.117 -0.011 0.000 1.102 45 I CA 1.308 62.599 61.300 -0.016 0.000 1.385 45 I CB -0.978 37.019 38.000 -0.005 0.000 1.064 45 I HN 0.321 nan 8.210 nan 0.000 0.414 46 G N 1.160 109.953 108.800 -0.012 0.000 2.421 46 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 46 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 46 G C 1.717 176.611 174.900 -0.010 0.000 1.171 46 G CA 0.530 45.628 45.100 -0.004 0.000 0.775 46 G HN 0.258 nan 8.290 nan 0.000 0.543 47 L N 0.456 121.663 121.223 -0.026 0.000 2.083 47 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 47 L C 3.195 180.050 176.870 -0.024 0.000 1.083 47 L CA 1.527 56.350 54.840 -0.028 0.000 0.752 47 L CB -0.731 41.300 42.059 -0.048 0.000 0.899 47 L HN 0.190 nan 8.230 nan 0.000 0.433 48 T N -1.170 113.368 114.554 -0.025 0.000 2.737 48 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 48 T C 1.941 176.631 174.700 -0.016 0.000 1.038 48 T CA 1.984 64.070 62.100 -0.024 0.000 1.144 48 T CB -0.436 68.418 68.868 -0.024 0.000 0.866 48 T HN 0.551 nan 8.240 nan 0.000 0.434 49 T N 0.704 115.256 114.554 -0.004 0.000 2.867 49 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 49 T C 1.842 176.543 174.700 0.002 0.000 1.057 49 T CA 1.484 63.589 62.100 0.010 0.000 1.136 49 T CB -0.547 68.338 68.868 0.028 0.000 0.874 49 T HN 0.361 nan 8.240 nan 0.000 0.466 50 N N 0.699 119.396 118.700 -0.006 0.000 2.106 50 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 50 N C 1.996 177.481 175.510 -0.040 0.000 1.029 50 N CA 1.242 54.281 53.050 -0.020 0.000 0.848 50 N CB -0.322 38.157 38.487 -0.013 0.000 1.007 50 N HN 0.160 nan 8.380 nan 0.000 0.423 51 M N 0.265 119.850 119.600 -0.025 0.000 2.086 51 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 51 M C 2.070 178.360 176.300 -0.016 0.000 1.067 51 M CA 1.147 56.438 55.300 -0.014 0.000 1.116 51 M CB -1.253 31.339 32.600 -0.014 0.000 1.348 51 M HN 0.263 nan 8.290 nan 0.000 0.407 52 L N -0.707 120.496 121.223 -0.033 0.000 2.046 52 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 52 L C 2.465 179.250 176.870 -0.142 0.000 1.077 52 L CA 1.353 56.165 54.840 -0.047 0.000 0.747 52 L CB -1.009 41.027 42.059 -0.038 0.000 0.896 52 L HN 0.317 nan 8.230 nan 0.000 0.432 53 T N -0.371 114.100 114.554 -0.138 0.000 2.674 53 T HA -0.213 4.137 4.350 -0.000 0.000 0.265 53 T C 1.947 176.461 174.700 -0.309 0.000 1.039 53 T CA 1.495 63.476 62.100 -0.198 0.000 1.150 53 T CB -0.181 68.683 68.868 -0.007 0.000 0.864 53 T HN 0.215 nan 8.240 nan 0.000 0.427 54 M N -0.173 119.247 119.600 -0.300 0.000 2.080 54 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 54 M C 2.248 178.373 176.300 -0.293 0.000 1.068 54 M CA 1.822 56.801 55.300 -0.535 0.000 1.109 54 M CB -0.580 31.809 32.600 -0.351 0.000 1.342 54 M HN 0.293 nan 8.290 nan 0.000 0.405 55 Y N 1.435 121.625 120.300 -0.184 0.000 2.097 55 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 55 Y C 2.325 178.126 175.900 -0.165 0.000 1.152 55 Y CA 2.060 60.106 58.100 -0.090 0.000 1.136 55 Y CB -0.511 37.891 38.460 -0.097 0.000 0.975 55 Y HN 0.258 nan 8.280 nan 0.000 0.498 56 Q N -1.220 118.266 119.800 -0.522 0.000 2.119 56 Q HA -0.216 4.124 4.340 -0.000 0.000 0.201 56 Q C 2.107 177.704 176.000 -0.671 0.000 0.972 56 Q CA 1.372 56.703 55.803 -0.787 0.000 0.847 56 Q CB -0.598 27.355 28.738 -1.310 0.000 0.903 56 Q HN 0.661 nan 8.270 nan 0.000 0.433 57 W N 0.351 121.115 121.300 -0.894 0.000 2.354 57 W HA -0.198 4.462 4.660 -0.000 0.000 0.315 57 W C 1.300 177.660 176.519 -0.264 0.000 1.206 57 W CA 1.082 58.119 57.345 -0.513 0.000 1.290 57 W CB -0.539 28.567 29.460 -0.590 0.000 1.152 57 W HN 0.293 nan 8.180 nan 0.000 0.489 58 W N 0.870 122.204 121.300 0.056 0.000 2.402 58 W HA -0.086 4.574 4.660 -0.000 0.000 0.286 58 W C 2.516 178.986 176.519 -0.082 0.000 1.221 58 W CA 1.301 58.630 57.345 -0.027 0.000 1.257 58 W CB -1.308 28.061 29.460 -0.153 0.000 1.120 58 W HN 0.041 nan 8.180 nan 0.000 0.551 59 R N 0.957 121.429 120.500 -0.047 0.000 2.073 59 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 59 R C 1.509 177.812 176.300 0.005 0.000 1.134 59 R CA 2.152 58.166 56.100 -0.142 0.000 0.952 59 R CB -0.490 29.555 30.300 -0.424 0.000 0.850 59 R HN -0.066 nan 8.270 nan 0.000 0.433 60 D N 0.066 120.507 120.400 0.068 0.000 2.178 60 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 60 D C 1.939 178.338 176.300 0.165 0.000 0.980 60 D CA 0.973 55.061 54.000 0.146 0.000 0.842 60 D CB -0.069 40.860 40.800 0.214 0.000 0.948 60 D HN 0.101 nan 8.370 nan 0.000 0.472 61 V N 0.908 120.963 119.914 0.236 0.000 2.427 61 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 61 V C 2.412 178.550 176.094 0.074 0.000 1.051 61 V CA 1.016 63.479 62.300 0.271 0.000 1.048 61 V CB -0.276 31.806 31.823 0.431 0.000 0.666 61 V HN 0.195 nan 8.190 nan 0.000 0.456 62 I N -0.506 120.062 120.570 -0.004 0.000 2.252 62 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 62 I C 2.715 178.554 176.117 -0.463 0.000 1.102 62 I CA 1.428 62.586 61.300 -0.236 0.000 1.385 62 I CB -0.391 37.486 38.000 -0.204 0.000 1.064 62 I HN 0.198 nan 8.210 nan 0.000 0.414 63 R N 0.755 121.120 120.500 -0.225 0.000 2.081 63 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 63 R C 2.118 178.406 176.300 -0.020 0.000 1.131 63 R CA 1.517 57.581 56.100 -0.060 0.000 0.960 63 R CB -0.317 30.084 30.300 0.169 0.000 0.856 63 R HN 0.434 nan 8.270 nan 0.000 0.436 64 E N -0.022 120.190 120.200 0.021 0.000 2.204 64 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 64 E C 1.946 178.484 176.600 -0.104 0.000 0.989 64 E CA 1.506 57.966 56.400 0.100 0.000 0.824 64 E CB 0.168 30.011 29.700 0.237 0.000 0.756 64 E HN 0.378 nan 8.360 nan 0.000 0.477 65 S N -0.397 115.080 115.700 -0.371 0.000 2.431 65 S HA -0.006 4.464 4.470 -0.000 0.000 0.210 65 S C 2.176 176.523 174.600 -0.422 0.000 1.013 65 S CA 0.642 58.481 58.200 -0.602 0.000 0.920 65 S CB -0.432 62.160 63.200 -1.013 0.000 0.882 65 S HN 0.006 nan 8.310 nan 0.000 0.567 66 T N 1.879 116.120 114.554 -0.522 0.000 2.746 66 T HA 0.122 4.472 4.350 -0.000 0.000 0.267 66 T C 1.359 175.918 174.700 -0.234 0.000 1.039 66 T CA 1.484 63.275 62.100 -0.515 0.000 1.142 66 T CB -0.544 67.772 68.868 -0.919 0.000 0.866 66 T HN 0.467 nan 8.240 nan 0.000 0.444 67 F N 0.698 120.529 119.950 -0.197 0.000 2.374 67 F HA 0.154 4.681 4.527 -0.000 0.000 0.291 67 F C 2.638 178.372 175.800 -0.111 0.000 1.084 67 F CA 0.063 57.980 58.000 -0.138 0.000 1.413 67 F CB 0.020 38.956 39.000 -0.106 0.000 1.099 67 F HN 0.065 nan 8.300 nan 0.000 0.534 68 Q N -0.059 119.770 119.800 0.048 0.000 2.352 68 Q HA 0.208 4.548 4.340 -0.000 0.000 0.212 68 Q C 1.274 177.120 176.000 -0.257 0.000 0.888 68 Q CA 0.452 56.219 55.803 -0.060 0.000 0.934 68 Q CB 1.121 29.882 28.738 0.039 0.000 1.093 68 Q HN 0.444 nan 8.270 nan 0.000 0.523 69 G N 1.244 109.923 108.800 -0.202 0.000 2.176 69 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 69 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 69 G C 0.312 175.078 174.900 -0.222 0.000 1.024 69 G CA 0.350 45.336 45.100 -0.191 0.000 0.755 69 G HN 0.450 nan 8.290 nan 0.000 0.507 70 H N -0.394 118.611 119.070 -0.107 0.000 2.547 70 H HA 0.042 4.598 4.556 -0.000 0.000 0.272 70 H C 0.843 176.225 175.328 0.090 0.000 0.989 70 H CA 0.692 56.658 56.048 -0.136 0.000 1.214 70 H CB 0.288 29.682 29.762 -0.613 0.000 1.389 70 H HN 0.720 nan 8.280 nan 0.000 0.577 71 H N 2.120 121.227 119.070 0.062 0.000 2.923 71 H HA 0.078 4.634 4.556 -0.000 0.000 0.251 71 H C 0.620 176.038 175.328 0.149 0.000 1.741 71 H CA -0.466 55.669 56.048 0.146 0.000 1.387 71 H CB 0.248 30.156 29.762 0.244 0.000 1.740 71 H HN 0.224 nan 8.280 nan 0.000 0.544 72 T N -0.393 114.258 114.554 0.161 0.000 2.726 72 T HA 0.029 4.379 4.350 -0.000 0.000 0.294 72 T C -1.490 173.211 174.700 0.002 0.000 1.013 72 T CA -1.756 60.380 62.100 0.060 0.000 0.996 72 T CB 1.084 69.952 68.868 -0.001 0.000 1.016 72 T HN 0.143 nan 8.240 nan 0.000 0.529 73 P HA -0.018 nan 4.420 nan 0.000 0.218 73 P C 1.559 178.826 177.300 -0.056 0.000 1.148 73 P CA 1.377 64.432 63.100 -0.074 0.000 0.822 73 P CB -0.303 31.361 31.700 -0.060 0.000 0.784 74 A N -0.796 121.990 122.820 -0.056 0.000 1.898 74 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 74 A C 2.288 179.923 177.584 0.084 0.000 1.181 74 A CA 1.529 53.560 52.037 -0.009 0.000 0.620 74 A CB -1.563 17.305 19.000 -0.221 0.000 0.819 74 A HN 0.023 nan 8.150 nan 0.000 0.442 75 V N -0.118 119.821 119.914 0.043 0.000 2.427 75 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 75 V C 2.659 178.689 176.094 -0.106 0.000 1.051 75 V CA 2.189 64.516 62.300 0.044 0.000 1.048 75 V CB -0.725 31.110 31.823 0.020 0.000 0.666 75 V HN 0.714 nan 8.190 nan 0.000 0.456 76 Q N -0.403 119.317 119.800 -0.133 0.000 2.119 76 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 76 Q C 2.431 178.246 176.000 -0.308 0.000 0.972 76 Q CA 1.223 56.876 55.803 -0.250 0.000 0.847 76 Q CB -0.022 28.586 28.738 -0.217 0.000 0.903 76 Q HN 0.396 nan 8.270 nan 0.000 0.433 77 K N -0.341 119.965 120.400 -0.156 0.000 2.097 77 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 77 K C 1.892 178.447 176.600 -0.075 0.000 1.049 77 K CA 1.345 57.552 56.287 -0.134 0.000 0.933 77 K CB -0.450 32.048 32.500 -0.003 0.000 0.717 77 K HN 0.356 nan 8.250 nan 0.000 0.442 78 G N 1.103 109.935 108.800 0.054 0.000 2.402 78 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 78 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 78 G C 1.689 176.626 174.900 0.061 0.000 1.162 78 G CA 0.380 45.576 45.100 0.161 0.000 0.777 78 G HN 0.214 nan 8.290 nan 0.000 0.539 79 L N -0.208 120.930 121.223 -0.141 0.000 2.083 79 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 79 L C 3.170 179.890 176.870 -0.251 0.000 1.083 79 L CA 0.882 55.585 54.840 -0.228 0.000 0.752 79 L CB -0.278 41.495 42.059 -0.477 0.000 0.899 79 L HN 0.161 nan 8.230 nan 0.000 0.433 80 R N -1.134 119.126 120.500 -0.400 0.000 2.073 80 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 80 R C 2.309 178.747 176.300 0.230 0.000 1.134 80 R CA 1.604 57.720 56.100 0.026 0.000 0.952 80 R CB -0.505 29.771 30.300 -0.040 0.000 0.850 80 R HN 0.231 nan 8.270 nan 0.000 0.433 81 Y N 0.224 120.614 120.300 0.151 0.000 2.181 81 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 81 Y C 2.611 178.615 175.900 0.174 0.000 1.146 81 Y CA 1.369 59.552 58.100 0.138 0.000 1.164 81 Y CB -0.989 37.518 38.460 0.078 0.000 0.982 81 Y HN 0.177 nan 8.280 nan 0.000 0.515 82 G N -0.554 108.443 108.800 0.330 0.000 2.446 82 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 82 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 82 G C 1.699 176.811 174.900 0.353 0.000 1.168 82 G CA 1.298 46.567 45.100 0.282 0.000 0.771 82 G HN 0.311 nan 8.290 nan 0.000 0.551 83 M N 0.359 120.230 119.600 0.451 0.000 2.175 83 M HA 0.199 4.679 4.480 -0.000 0.000 0.264 83 M C 2.329 178.943 176.300 0.522 0.000 1.063 83 M CA 1.049 56.682 55.300 0.554 0.000 1.119 83 M CB -0.339 32.693 32.600 0.719 0.000 1.377 83 M HN 0.241 nan 8.290 nan 0.000 0.415 84 I N -0.634 120.199 120.570 0.440 0.000 2.179 84 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 84 I C 2.056 178.288 176.117 0.191 0.000 1.088 84 I CA 1.217 62.659 61.300 0.236 0.000 1.357 84 I CB -0.485 37.590 38.000 0.125 0.000 1.051 84 I HN 0.287 nan 8.210 nan 0.000 0.409 85 L N -0.463 120.898 121.223 0.230 0.000 2.046 85 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 85 L C 2.570 179.551 176.870 0.185 0.000 1.077 85 L CA 1.300 56.246 54.840 0.177 0.000 0.747 85 L CB -0.700 41.466 42.059 0.178 0.000 0.896 85 L HN 0.203 nan 8.230 nan 0.000 0.432 86 F N 0.985 121.006 119.950 0.118 0.000 2.095 86 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 86 F C 2.285 178.116 175.800 0.051 0.000 1.104 86 F CA 1.468 59.529 58.000 0.101 0.000 1.232 86 F CB -0.260 38.823 39.000 0.139 0.000 0.987 86 F HN -0.115 nan 8.300 nan 0.000 0.475 87 I N 0.021 120.550 120.570 -0.069 0.000 2.286 87 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 87 I C 2.434 178.338 176.117 -0.355 0.000 1.115 87 I CA 1.383 62.460 61.300 -0.371 0.000 1.392 87 I CB -0.482 37.420 38.000 -0.163 0.000 1.065 87 I HN 0.177 nan 8.210 nan 0.000 0.418 88 I N 0.559 121.045 120.570 -0.139 0.000 2.208 88 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 88 I C 2.791 178.863 176.117 -0.075 0.000 1.097 88 I CA 1.863 63.115 61.300 -0.079 0.000 1.363 88 I CB -0.384 37.607 38.000 -0.015 0.000 1.051 88 I HN 0.340 nan 8.210 nan 0.000 0.413 89 S N 0.229 115.873 115.700 -0.093 0.000 2.399 89 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 89 S C 1.799 176.363 174.600 -0.060 0.000 1.022 89 S CA 0.938 59.102 58.200 -0.060 0.000 0.983 89 S CB -0.350 62.822 63.200 -0.047 0.000 0.803 89 S HN 0.423 nan 8.310 nan 0.000 0.480 90 E N 0.928 121.002 120.200 -0.211 0.000 2.106 90 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 90 E C 2.285 179.080 176.600 0.326 0.000 0.984 90 E CA 1.009 57.392 56.400 -0.030 0.000 0.806 90 E CB -0.409 29.066 29.700 -0.375 0.000 0.750 90 E HN 0.474 nan 8.360 nan 0.000 0.458 91 V N 1.862 121.870 119.914 0.157 0.000 2.343 91 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 91 V C 2.424 178.667 176.094 0.248 0.000 1.051 91 V CA 1.139 63.609 62.300 0.284 0.000 1.036 91 V CB -0.363 31.520 31.823 0.101 0.000 0.654 91 V HN 0.267 nan 8.190 nan 0.000 0.451 92 L N -1.135 120.183 121.223 0.158 0.000 2.131 92 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 92 L C 2.320 179.295 176.870 0.175 0.000 1.092 92 L CA 2.068 56.989 54.840 0.136 0.000 0.759 92 L CB -1.147 40.965 42.059 0.088 0.000 0.903 92 L HN 0.412 nan 8.230 nan 0.000 0.435 93 F N 0.311 120.285 119.950 0.039 0.000 2.102 93 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 93 F C 2.339 178.100 175.800 -0.066 0.000 1.105 93 F CA 1.397 59.348 58.000 -0.081 0.000 1.239 93 F CB -0.537 38.400 39.000 -0.105 0.000 0.991 93 F HN -0.085 nan 8.300 nan 0.000 0.474 94 F N 0.247 120.318 119.950 0.202 0.000 2.234 94 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 94 F C 2.529 178.521 175.800 0.320 0.000 1.087 94 F CA 1.801 59.965 58.000 0.274 0.000 1.340 94 F CB -1.134 38.080 39.000 0.357 0.000 1.031 94 F HN -0.140 nan 8.300 nan 0.000 0.500 95 T N -0.590 114.182 114.554 0.364 0.000 2.737 95 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 95 T C 2.309 177.167 174.700 0.263 0.000 1.040 95 T CA 1.446 63.719 62.100 0.288 0.000 1.142 95 T CB -0.943 68.011 68.868 0.144 0.000 0.861 95 T HN 0.474 nan 8.240 nan 0.000 0.456 96 G N 0.236 109.038 108.800 0.004 0.000 2.422 96 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 96 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 96 G C 1.182 175.940 174.900 -0.237 0.000 1.146 96 G CA 0.372 45.361 45.100 -0.184 0.000 0.769 96 G HN 0.460 nan 8.290 nan 0.000 0.547 97 F N -0.152 119.762 119.950 -0.061 0.000 2.259 97 F HA 0.227 4.754 4.527 -0.000 0.000 0.298 97 F C 2.214 178.008 175.800 -0.011 0.000 1.088 97 F CA 0.183 58.118 58.000 -0.109 0.000 1.358 97 F CB -0.520 38.322 39.000 -0.263 0.000 1.040 97 F HN 0.060 nan 8.300 nan 0.000 0.505 98 F N -1.623 118.510 119.950 0.305 0.000 2.259 98 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 98 F C 2.269 178.326 175.800 0.428 0.000 1.088 98 F CA 0.913 59.111 58.000 0.331 0.000 1.358 98 F CB -0.700 38.476 39.000 0.294 0.000 1.040 98 F HN 0.043 nan 8.300 nan 0.000 0.505 99 W N 1.271 122.751 121.300 0.300 0.000 2.355 99 W HA -0.167 4.493 4.660 -0.000 0.000 0.309 99 W C 2.380 178.990 176.519 0.152 0.000 1.206 99 W CA 1.922 59.383 57.345 0.194 0.000 1.284 99 W CB -1.025 28.473 29.460 0.063 0.000 1.145 99 W HN -0.003 nan 8.180 nan 0.000 0.502 100 A N -0.007 123.012 122.820 0.331 0.000 1.908 100 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 100 A C 2.026 179.721 177.584 0.184 0.000 1.181 100 A CA 1.760 53.895 52.037 0.164 0.000 0.627 100 A CB -1.575 17.479 19.000 0.089 0.000 0.818 100 A HN 0.331 nan 8.150 nan 0.000 0.445 101 F N -0.673 119.299 119.950 0.038 0.000 2.075 101 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 101 F C 2.126 177.800 175.800 -0.210 0.000 1.113 101 F CA 1.725 59.636 58.000 -0.150 0.000 1.218 101 F CB -0.624 38.187 39.000 -0.316 0.000 0.984 101 F HN 0.314 nan 8.300 nan 0.000 0.472 102 Y N -1.025 119.192 120.300 -0.139 0.000 2.293 102 Y HA -0.234 4.316 4.550 -0.000 0.000 0.291 102 Y C 2.666 178.445 175.900 -0.202 0.000 1.137 102 Y CA 1.681 59.614 58.100 -0.278 0.000 1.202 102 Y CB -0.717 37.687 38.460 -0.092 0.000 0.990 102 Y HN 0.269 nan 8.280 nan 0.000 0.537 103 H N -0.634 118.471 119.070 0.058 0.000 2.321 103 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 103 H C 2.225 177.504 175.328 -0.082 0.000 1.087 103 H CA 2.112 58.196 56.048 0.060 0.000 1.319 103 H CB -0.040 29.815 29.762 0.155 0.000 1.379 103 H HN 0.097 nan 8.280 nan 0.000 0.501 104 S N -0.654 114.998 115.700 -0.081 0.000 2.371 104 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 104 S C 2.324 176.644 174.600 -0.467 0.000 1.029 104 S CA 1.054 59.154 58.200 -0.165 0.000 0.978 104 S CB -0.270 62.884 63.200 -0.077 0.000 0.833 104 S HN 0.696 nan 8.310 nan 0.000 0.466 105 S N 1.624 116.719 115.700 -1.008 0.000 2.436 105 S HA 0.172 4.642 4.470 -0.000 0.000 0.228 105 S C 1.661 175.946 174.600 -0.524 0.000 1.014 105 S CA 0.388 57.738 58.200 -1.417 0.000 0.950 105 S CB -0.507 61.263 63.200 -2.384 0.000 0.784 105 S HN 0.380 nan 8.310 nan 0.000 0.504 106 L N 0.706 121.772 121.223 -0.262 0.000 2.418 106 L HA 0.320 4.660 4.340 -0.000 0.000 0.218 106 L C 1.218 178.037 176.870 -0.084 0.000 1.125 106 L CA 0.629 55.433 54.840 -0.060 0.000 0.835 106 L CB -0.134 41.913 42.059 -0.020 0.000 0.953 106 L HN 0.471 nan 8.230 nan 0.000 0.454 107 A N 0.099 122.838 122.820 -0.135 0.000 3.266 107 A HA 0.488 4.808 4.320 -0.000 0.000 0.310 107 A C -2.534 175.020 177.584 -0.049 0.000 1.066 107 A CA -0.941 51.038 52.037 -0.096 0.000 0.839 107 A CB -0.189 18.720 19.000 -0.153 0.000 1.192 107 A HN -0.119 nan 8.150 nan 0.000 0.496 108 P HA 0.190 nan 4.420 nan 0.000 0.267 108 P C 0.770 178.108 177.300 0.063 0.000 1.209 108 P CA 0.542 63.708 63.100 0.110 0.000 0.763 108 P CB 0.791 32.595 31.700 0.174 0.000 0.816 109 T N 1.355 115.951 114.554 0.070 0.000 2.828 109 T HA 0.225 4.575 4.350 -0.000 0.000 0.290 109 T C -1.759 172.961 174.700 0.032 0.000 1.019 109 T CA -1.715 60.411 62.100 0.044 0.000 1.031 109 T CB 0.230 69.128 68.868 0.049 0.000 1.001 109 T HN 0.109 nan 8.240 nan 0.000 0.531 110 P HA -0.061 nan 4.420 nan 0.000 0.218 110 P C 1.114 178.416 177.300 0.004 0.000 1.148 110 P CA 0.980 64.085 63.100 0.008 0.000 0.822 110 P CB -0.012 31.692 31.700 0.006 0.000 0.784 111 E N -0.979 119.227 120.200 0.010 0.000 2.265 111 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 111 E C 1.571 178.166 176.600 -0.008 0.000 0.996 111 E CA 0.793 57.195 56.400 0.003 0.000 0.832 111 E CB -0.699 29.008 29.700 0.012 0.000 0.756 111 E HN 0.298 nan 8.360 nan 0.000 0.491 112 L N -1.558 119.664 121.223 -0.002 0.000 2.567 112 L HA 0.259 4.599 4.340 -0.000 0.000 0.225 112 L C 1.283 178.120 176.870 -0.055 0.000 1.119 112 L CA 0.407 55.228 54.840 -0.032 0.000 0.871 112 L CB 0.168 42.231 42.059 0.007 0.000 1.036 112 L HN 0.341 nan 8.230 nan 0.000 0.459 113 G N -0.614 108.167 108.800 -0.033 0.000 2.163 113 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.213 113 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.213 113 G C 0.864 175.750 174.900 -0.022 0.000 0.991 113 G CA -0.131 44.946 45.100 -0.038 0.000 0.653 113 G HN 0.534 nan 8.290 nan 0.000 0.518 114 G N -1.333 107.466 108.800 -0.001 0.000 2.198 114 G HA2 0.035 3.995 3.960 -0.000 0.000 0.260 114 G HA3 0.035 3.995 3.960 -0.000 0.000 0.260 114 G C 1.044 175.956 174.900 0.019 0.000 1.025 114 G CA 1.428 46.536 45.100 0.013 0.000 0.769 114 G HN 2.423 nan 8.290 nan 0.000 0.507 115 C N -3.128 116.185 119.300 0.021 0.000 3.171 115 C HA 0.919 5.379 4.460 -0.000 0.000 0.308 115 C C -0.383 174.655 174.990 0.080 0.000 1.334 115 C CA -1.720 57.314 59.018 0.027 0.000 1.473 115 C CB 2.109 29.828 27.740 -0.034 0.000 1.866 115 C HN 0.828 nan 8.230 nan 0.000 0.465 116 W N 2.728 123.952 121.300 -0.127 0.000 2.957 116 W HA 0.550 5.210 4.660 -0.000 0.000 0.336 116 W C -2.573 173.834 176.519 -0.185 0.000 1.087 116 W CA -1.515 55.741 57.345 -0.148 0.000 1.235 116 W CB 1.915 31.276 29.460 -0.165 0.000 1.399 116 W HN 0.826 nan 8.180 nan 0.000 0.480 117 P HA 0.244 nan 4.420 nan 0.000 0.272 117 P C -2.567 174.273 177.300 -0.767 0.000 1.230 117 P CA -0.922 61.489 63.100 -1.148 0.000 0.788 117 P CB 0.117 31.230 31.700 -0.979 0.000 0.949 118 P HA 0.024 nan 4.420 nan 0.000 0.269 118 P C -0.070 176.972 177.300 -0.430 0.000 1.217 118 P CA 0.331 63.139 63.100 -0.487 0.000 0.783 118 P CB -0.028 31.396 31.700 -0.459 0.000 0.898 119 T N 1.682 116.068 114.554 -0.280 0.000 2.928 119 T HA 0.319 4.669 4.350 -0.000 0.000 0.305 119 T C 1.401 175.930 174.700 -0.284 0.000 1.035 119 T CA 1.546 63.501 62.100 -0.243 0.000 1.145 119 T CB -0.421 68.358 68.868 -0.150 0.000 0.963 119 T HN 0.821 nan 8.240 nan 0.000 0.545 120 G N 2.762 111.364 108.800 -0.330 0.000 2.176 120 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.253 120 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.253 120 G C 0.135 174.699 174.900 -0.561 0.000 0.979 120 G CA -0.510 44.390 45.100 -0.333 0.000 0.641 120 G HN 0.626 nan 8.290 nan 0.000 0.530 121 I N 2.167 122.293 120.570 -0.739 0.000 2.336 121 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 121 I C -0.275 175.241 176.117 -1.001 0.000 0.991 121 I CA -0.634 60.152 61.300 -0.857 0.000 1.227 121 I CB 1.156 38.483 38.000 -1.122 0.000 1.366 121 I HN 0.090 nan 8.210 nan 0.000 0.466 122 H N 6.195 125.072 119.070 -0.321 0.000 2.697 122 H HA 0.355 4.911 4.556 -0.000 0.000 0.270 122 H C -2.273 172.962 175.328 -0.156 0.000 1.188 122 H CA -1.837 54.091 56.048 -0.200 0.000 1.322 122 H CB 0.800 30.511 29.762 -0.084 0.000 1.405 122 H HN 0.245 nan 8.280 nan 0.000 0.502 123 P HA -0.006 nan 4.420 nan 0.000 0.268 123 P C 0.565 177.948 177.300 0.137 0.000 1.208 123 P CA -0.237 62.807 63.100 -0.094 0.000 0.777 123 P CB 1.053 32.698 31.700 -0.092 0.000 0.875 124 L N 1.799 123.178 121.223 0.261 0.000 2.473 124 L HA 0.126 4.466 4.340 -0.000 0.000 0.268 124 L C 1.149 178.163 176.870 0.241 0.000 1.215 124 L CA -0.209 54.802 54.840 0.285 0.000 0.823 124 L CB -0.012 42.290 42.059 0.406 0.000 1.099 124 L HN 0.421 nan 8.230 nan 0.000 0.483 125 N N 3.147 121.964 118.700 0.196 0.000 2.411 125 N HA 0.104 4.844 4.740 -0.000 0.000 0.259 125 N C -1.640 173.981 175.510 0.185 0.000 1.103 125 N CA -1.755 51.388 53.050 0.156 0.000 0.954 125 N CB 1.280 39.832 38.487 0.108 0.000 1.085 125 N HN 0.309 nan 8.380 nan 0.000 0.485 126 P HA -0.113 nan 4.420 nan 0.000 0.225 126 P C 1.016 178.407 177.300 0.151 0.000 1.148 126 P CA 0.512 63.713 63.100 0.168 0.000 0.779 126 P CB 0.516 32.218 31.700 0.004 0.000 0.780 127 L N -0.622 120.646 121.223 0.075 0.000 2.591 127 L HA 0.164 4.504 4.340 -0.000 0.000 0.228 127 L C 1.770 178.668 176.870 0.047 0.000 1.133 127 L CA 0.847 55.709 54.840 0.036 0.000 0.880 127 L CB -1.110 40.953 42.059 0.007 0.000 1.033 127 L HN 0.064 nan 8.230 nan 0.000 0.450 128 E N -0.925 119.321 120.200 0.076 0.000 3.388 128 E HA 0.069 4.419 4.350 -0.000 0.000 0.402 128 E C 1.727 178.354 176.600 0.045 0.000 0.387 128 E CA -0.069 56.367 56.400 0.060 0.000 2.276 128 E CB 0.196 29.940 29.700 0.073 0.000 2.207 128 E HN -0.140 nan 8.360 nan 0.000 0.469 129 V N 1.953 121.897 119.914 0.051 0.000 2.392 129 V HA -0.166 3.954 4.120 -0.000 0.000 0.249 129 V C -1.143 174.944 176.094 -0.013 0.000 1.059 129 V CA 1.908 64.206 62.300 -0.003 0.000 1.051 129 V CB -1.403 30.418 31.823 -0.004 0.000 0.658 129 V HN 0.320 nan 8.190 nan 0.000 0.455 130 P HA -0.144 nan 4.420 nan 0.000 0.218 130 P C 1.875 179.218 177.300 0.073 0.000 1.148 130 P CA 1.115 64.280 63.100 0.110 0.000 0.822 130 P CB -0.009 31.766 31.700 0.125 0.000 0.784 131 L N -0.909 120.330 121.223 0.026 0.000 2.072 131 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 131 L C 2.065 178.853 176.870 -0.137 0.000 1.079 131 L CA 1.568 56.325 54.840 -0.139 0.000 0.752 131 L CB -1.506 40.521 42.059 -0.054 0.000 0.906 131 L HN -0.131 nan 8.230 nan 0.000 0.436 132 L N 0.100 121.265 121.223 -0.096 0.000 2.012 132 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 132 L C 2.247 179.011 176.870 -0.177 0.000 1.073 132 L CA 1.821 56.590 54.840 -0.119 0.000 0.748 132 L CB -1.189 40.790 42.059 -0.132 0.000 0.891 132 L HN 0.354 nan 8.230 nan 0.000 0.431 133 N N -0.735 117.825 118.700 -0.234 0.000 2.149 133 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 133 N C 1.707 177.091 175.510 -0.210 0.000 1.019 133 N CA 1.957 54.811 53.050 -0.326 0.000 0.857 133 N CB -0.538 37.588 38.487 -0.601 0.000 0.997 133 N HN 0.477 nan 8.380 nan 0.000 0.426 134 T N 0.345 114.857 114.554 -0.071 0.000 2.746 134 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 134 T C 2.195 176.862 174.700 -0.055 0.000 1.039 134 T CA 1.667 63.775 62.100 0.013 0.000 1.142 134 T CB -0.346 68.386 68.868 -0.227 0.000 0.866 134 T HN 0.476 nan 8.240 nan 0.000 0.444 135 S N 1.192 116.847 115.700 -0.075 0.000 2.402 135 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 135 S C 2.166 176.770 174.600 0.006 0.000 1.021 135 S CA 0.822 59.004 58.200 -0.031 0.000 0.974 135 S CB -0.860 62.326 63.200 -0.024 0.000 0.800 135 S HN 0.283 nan 8.310 nan 0.000 0.484 136 V N 2.139 122.048 119.914 -0.007 0.000 2.295 136 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 136 V C 2.626 178.753 176.094 0.055 0.000 1.049 136 V CA 1.838 64.169 62.300 0.052 0.000 1.024 136 V CB -0.766 31.068 31.823 0.018 0.000 0.648 136 V HN 0.483 nan 8.190 nan 0.000 0.447 137 L N -0.947 120.251 121.223 -0.043 0.000 2.056 137 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 137 L C 2.417 179.287 176.870 -0.001 0.000 1.078 137 L CA 1.389 56.166 54.840 -0.106 0.000 0.749 137 L CB -0.477 41.370 42.059 -0.354 0.000 0.901 137 L HN 0.313 nan 8.230 nan 0.000 0.433 138 L N -0.279 120.954 121.223 0.017 0.000 2.046 138 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 138 L C 2.878 179.808 176.870 0.100 0.000 1.077 138 L CA 1.211 56.084 54.840 0.055 0.000 0.747 138 L CB -0.664 41.416 42.059 0.034 0.000 0.896 138 L HN 0.245 nan 8.230 nan 0.000 0.432 139 A N 0.086 122.965 122.820 0.098 0.000 1.902 139 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 139 A C 2.505 180.194 177.584 0.176 0.000 1.181 139 A CA 1.984 54.095 52.037 0.124 0.000 0.623 139 A CB -0.711 18.357 19.000 0.113 0.000 0.818 139 A HN 0.532 nan 8.150 nan 0.000 0.443 140 S N -0.502 115.325 115.700 0.211 0.000 2.447 140 S HA 0.041 4.511 4.470 -0.000 0.000 0.233 140 S C 1.918 176.729 174.600 0.352 0.000 1.006 140 S CA 1.236 59.611 58.200 0.292 0.000 0.957 140 S CB -0.882 62.591 63.200 0.455 0.000 0.773 140 S HN 0.651 nan 8.310 nan 0.000 0.507 141 G N 1.253 110.248 108.800 0.324 0.000 2.408 141 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.217 141 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.217 141 G C 1.376 176.489 174.900 0.354 0.000 1.150 141 G CA 0.872 46.204 45.100 0.386 0.000 0.776 141 G HN 0.483 nan 8.290 nan 0.000 0.542 142 V N 1.878 121.948 119.914 0.260 0.000 2.323 142 V HA -0.164 3.956 4.120 -0.000 0.000 0.244 142 V C 3.236 179.511 176.094 0.300 0.000 1.041 142 V CA 2.247 64.691 62.300 0.239 0.000 1.025 142 V CB -0.425 31.498 31.823 0.167 0.000 0.656 142 V HN 0.578 nan 8.190 nan 0.000 0.451 143 S N -0.022 115.854 115.700 0.294 0.000 2.402 143 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 143 S C 2.023 176.781 174.600 0.263 0.000 1.021 143 S CA 1.536 59.949 58.200 0.355 0.000 0.974 143 S CB -0.607 62.765 63.200 0.286 0.000 0.800 143 S HN 0.537 nan 8.310 nan 0.000 0.484 144 I N 1.618 122.310 120.570 0.204 0.000 2.546 144 I HA -0.124 4.046 4.170 -0.000 0.000 0.255 144 I C 1.917 178.214 176.117 0.300 0.000 1.163 144 I CA 1.135 62.524 61.300 0.147 0.000 1.457 144 I CB -0.300 37.683 38.000 -0.029 0.000 1.092 144 I HN 0.307 nan 8.210 nan 0.000 0.434 145 T N 0.023 114.804 114.554 0.378 0.000 2.857 145 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 145 T C 1.294 176.328 174.700 0.556 0.000 1.048 145 T CA 1.265 63.654 62.100 0.481 0.000 1.139 145 T CB -0.389 68.737 68.868 0.430 0.000 0.874 145 T HN 0.615 nan 8.240 nan 0.000 0.455 146 W N 2.734 124.183 121.300 0.248 0.000 2.358 146 W HA 0.063 4.723 4.660 -0.000 0.000 0.303 146 W C 2.452 179.072 176.519 0.169 0.000 1.208 146 W CA 0.563 58.013 57.345 0.174 0.000 1.274 146 W CB -1.068 28.450 29.460 0.096 0.000 1.138 146 W HN 0.239 nan 8.180 nan 0.000 0.515 147 A N -0.305 122.510 122.820 -0.009 0.000 1.908 147 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 147 A C 2.209 179.698 177.584 -0.159 0.000 1.181 147 A CA 1.992 53.899 52.037 -0.217 0.000 0.627 147 A CB -1.593 17.364 19.000 -0.070 0.000 0.818 147 A HN 0.654 nan 8.150 nan 0.000 0.445 148 H N -1.653 117.419 119.070 0.003 0.000 2.321 148 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 148 H C 2.055 177.269 175.328 -0.191 0.000 1.087 148 H CA 1.701 57.690 56.048 -0.099 0.000 1.319 148 H CB -0.157 29.718 29.762 0.188 0.000 1.379 148 H HN 0.649 nan 8.280 nan 0.000 0.501 149 H N -0.332 118.707 119.070 -0.050 0.000 2.387 149 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 149 H C 2.553 177.841 175.328 -0.068 0.000 1.090 149 H CA 1.226 57.227 56.048 -0.078 0.000 1.332 149 H CB 0.177 29.983 29.762 0.074 0.000 1.386 149 H HN 0.327 nan 8.280 nan 0.000 0.516 150 S N 0.777 116.513 115.700 0.060 0.000 2.368 150 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 150 S C 2.245 176.772 174.600 -0.122 0.000 1.030 150 S CA 0.761 58.966 58.200 0.008 0.000 0.999 150 S CB -0.308 62.858 63.200 -0.057 0.000 0.844 150 S HN 0.159 nan 8.310 nan 0.000 0.459 151 L N 1.733 122.781 121.223 -0.293 0.000 2.046 151 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 151 L C 2.117 178.838 176.870 -0.249 0.000 1.077 151 L CA 1.772 56.388 54.840 -0.373 0.000 0.747 151 L CB -0.615 41.002 42.059 -0.737 0.000 0.896 151 L HN 0.306 nan 8.230 nan 0.000 0.432 152 M N -1.109 118.329 119.600 -0.271 0.000 2.213 152 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 152 M C 1.583 177.860 176.300 -0.038 0.000 1.062 152 M CA 1.507 56.731 55.300 -0.127 0.000 1.105 152 M CB -0.344 32.124 32.600 -0.220 0.000 1.385 152 M HN 0.288 nan 8.290 nan 0.000 0.417 153 E N -0.109 120.075 120.200 -0.027 0.000 2.476 153 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 153 E C 0.944 177.558 176.600 0.023 0.000 1.064 153 E CA 0.191 56.605 56.400 0.022 0.000 0.866 153 E CB 0.067 29.802 29.700 0.059 0.000 0.952 153 E HN 0.660 nan 8.360 nan 0.000 0.492 154 G N 2.595 111.395 108.800 0.000 0.000 2.160 154 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.251 154 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.251 154 G C -0.221 174.682 174.900 0.004 0.000 1.008 154 G CA 0.331 45.437 45.100 0.009 0.000 0.724 154 G HN 0.292 nan 8.290 nan 0.000 0.514 155 D N -0.114 120.282 120.400 -0.006 0.000 2.456 155 D HA 0.318 4.958 4.640 -0.000 0.000 0.219 155 D C 1.522 177.777 176.300 -0.075 0.000 1.126 155 D CA -0.637 53.364 54.000 0.002 0.000 0.890 155 D CB 0.394 41.257 40.800 0.104 0.000 1.025 155 D HN 0.383 nan 8.370 nan 0.000 0.511 156 R N 3.862 124.300 120.500 -0.102 0.000 2.070 156 R HA -0.160 4.180 4.340 -0.000 0.000 0.233 156 R C 1.829 177.995 176.300 -0.224 0.000 1.137 156 R CA 1.341 57.335 56.100 -0.176 0.000 0.945 156 R CB 0.099 30.302 30.300 -0.162 0.000 0.845 156 R HN 0.268 nan 8.270 nan 0.000 0.430 157 K N -0.513 119.749 120.400 -0.230 0.000 2.009 157 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 157 K C 1.895 178.343 176.600 -0.254 0.000 1.049 157 K CA 2.164 58.284 56.287 -0.278 0.000 0.929 157 K CB -0.189 32.097 32.500 -0.356 0.000 0.714 157 K HN 0.471 nan 8.250 nan 0.000 0.440 158 H N -0.672 118.357 119.070 -0.068 0.000 2.462 158 H HA -0.054 4.502 4.556 -0.000 0.000 0.292 158 H C 2.017 177.113 175.328 -0.386 0.000 1.049 158 H CA 1.030 57.026 56.048 -0.086 0.000 1.334 158 H CB 0.153 30.017 29.762 0.170 0.000 1.404 158 H HN 0.188 nan 8.280 nan 0.000 0.544 159 M N 0.755 120.219 119.600 -0.228 0.000 2.099 159 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 159 M C 1.894 178.005 176.300 -0.315 0.000 1.067 159 M CA 1.559 56.650 55.300 -0.348 0.000 1.124 159 M CB -0.457 31.945 32.600 -0.330 0.000 1.353 159 M HN 0.334 nan 8.290 nan 0.000 0.410 160 L N -0.366 120.703 121.223 -0.257 0.000 2.046 160 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 160 L C 2.620 179.506 176.870 0.025 0.000 1.077 160 L CA 1.385 56.131 54.840 -0.158 0.000 0.747 160 L CB -0.675 41.218 42.059 -0.278 0.000 0.896 160 L HN 0.437 nan 8.230 nan 0.000 0.432 161 Q N -0.400 119.340 119.800 -0.100 0.000 2.020 161 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 161 Q C 2.364 178.255 176.000 -0.181 0.000 0.982 161 Q CA 1.830 57.601 55.803 -0.054 0.000 0.838 161 Q CB -0.132 28.615 28.738 0.015 0.000 0.899 161 Q HN 0.549 nan 8.270 nan 0.000 0.423 162 A N 0.435 122.840 122.820 -0.691 0.000 1.902 162 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 162 A C 1.938 179.369 177.584 -0.255 0.000 1.181 162 A CA 1.222 52.771 52.037 -0.813 0.000 0.623 162 A CB -0.683 17.457 19.000 -1.433 0.000 0.818 162 A HN 0.440 nan 8.150 nan 0.000 0.443 163 L N -1.584 119.545 121.223 -0.156 0.000 2.093 163 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 163 L C 2.129 178.977 176.870 -0.036 0.000 1.085 163 L CA 1.966 56.795 54.840 -0.019 0.000 0.755 163 L CB -0.882 41.252 42.059 0.125 0.000 0.904 163 L HN 0.442 nan 8.230 nan 0.000 0.435 164 F N -0.158 119.726 119.950 -0.110 0.000 2.134 164 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 164 F C 2.218 177.903 175.800 -0.190 0.000 1.097 164 F CA 1.692 59.534 58.000 -0.264 0.000 1.264 164 F CB -0.199 38.688 39.000 -0.188 0.000 1.001 164 F HN 0.059 nan 8.300 nan 0.000 0.479 165 I N -0.412 120.144 120.570 -0.023 0.000 2.226 165 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 165 I C 2.194 178.233 176.117 -0.131 0.000 1.100 165 I CA 1.705 62.979 61.300 -0.044 0.000 1.374 165 I CB -0.818 37.267 38.000 0.141 0.000 1.057 165 I HN 0.139 nan 8.210 nan 0.000 0.413 166 T N 1.162 115.630 114.554 -0.144 0.000 2.746 166 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 166 T C 1.903 176.404 174.700 -0.330 0.000 1.039 166 T CA 1.404 63.386 62.100 -0.197 0.000 1.142 166 T CB -0.254 68.441 68.868 -0.289 0.000 0.866 166 T HN 0.250 nan 8.240 nan 0.000 0.444 167 I N 1.161 121.476 120.570 -0.425 0.000 2.252 167 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 167 I C 2.706 178.603 176.117 -0.368 0.000 1.102 167 I CA 1.097 62.124 61.300 -0.456 0.000 1.385 167 I CB -0.697 36.994 38.000 -0.514 0.000 1.064 167 I HN 0.238 nan 8.210 nan 0.000 0.414 168 T N 1.430 115.699 114.554 -0.475 0.000 2.759 168 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 168 T C 1.946 176.582 174.700 -0.108 0.000 1.042 168 T CA 1.270 63.151 62.100 -0.364 0.000 1.140 168 T CB -0.328 68.260 68.868 -0.466 0.000 0.864 168 T HN 0.243 nan 8.240 nan 0.000 0.455 169 L N 0.636 121.836 121.223 -0.039 0.000 2.093 169 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 169 L C 3.027 180.027 176.870 0.217 0.000 1.085 169 L CA 1.286 56.210 54.840 0.140 0.000 0.755 169 L CB -0.946 41.202 42.059 0.150 0.000 0.904 169 L HN 0.355 nan 8.230 nan 0.000 0.435 170 G N -0.503 108.402 108.800 0.175 0.000 2.418 170 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 170 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 170 G C 1.587 176.628 174.900 0.234 0.000 1.158 170 G CA 0.866 46.156 45.100 0.317 0.000 0.771 170 G HN 0.189 nan 8.290 nan 0.000 0.545 171 V N -0.168 119.812 119.914 0.111 0.000 2.358 171 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 171 V C 2.295 178.488 176.094 0.166 0.000 1.047 171 V CA 1.512 63.868 62.300 0.094 0.000 1.035 171 V CB -0.655 31.166 31.823 -0.004 0.000 0.658 171 V HN 0.442 nan 8.190 nan 0.000 0.452 172 Y N 0.482 120.791 120.300 0.016 0.000 2.128 172 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 172 Y C 2.317 178.216 175.900 -0.001 0.000 1.154 172 Y CA 1.508 59.608 58.100 0.000 0.000 1.149 172 Y CB -0.874 37.586 38.460 -0.002 0.000 0.976 172 Y HN 0.321 nan 8.280 nan 0.000 0.505 173 F N 0.410 120.314 119.950 -0.077 0.000 2.095 173 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 173 F C 2.227 177.914 175.800 -0.190 0.000 1.104 173 F CA 2.518 60.370 58.000 -0.246 0.000 1.232 173 F CB -0.643 38.220 39.000 -0.228 0.000 0.987 173 F HN -0.032 nan 8.300 nan 0.000 0.475 174 T N 1.605 116.251 114.554 0.154 0.000 2.746 174 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 174 T C 2.102 176.755 174.700 -0.079 0.000 1.039 174 T CA 1.720 63.861 62.100 0.068 0.000 1.142 174 T CB -0.490 68.460 68.868 0.136 0.000 0.866 174 T HN 0.252 nan 8.240 nan 0.000 0.444 175 L N 0.300 121.501 121.223 -0.036 0.000 2.056 175 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 175 L C 2.485 179.291 176.870 -0.106 0.000 1.078 175 L CA 1.066 55.888 54.840 -0.030 0.000 0.749 175 L CB -0.589 41.505 42.059 0.058 0.000 0.901 175 L HN 0.250 nan 8.230 nan 0.000 0.433 176 L N -0.715 120.371 121.223 -0.228 0.000 2.046 176 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 176 L C 2.674 179.365 176.870 -0.298 0.000 1.077 176 L CA 1.051 55.710 54.840 -0.303 0.000 0.747 176 L CB -0.373 41.368 42.059 -0.529 0.000 0.896 176 L HN 0.275 nan 8.230 nan 0.000 0.432 177 Q N -0.054 119.470 119.800 -0.460 0.000 2.079 177 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 177 Q C 2.218 178.036 176.000 -0.304 0.000 0.974 177 Q CA 1.844 57.388 55.803 -0.432 0.000 0.840 177 Q CB -0.215 28.158 28.738 -0.607 0.000 0.898 177 Q HN 0.444 nan 8.270 nan 0.000 0.430 178 A N -0.422 122.264 122.820 -0.224 0.000 1.902 178 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 178 A C 2.248 179.872 177.584 0.067 0.000 1.181 178 A CA 2.033 54.017 52.037 -0.090 0.000 0.623 178 A CB -1.152 17.820 19.000 -0.045 0.000 0.818 178 A HN 0.486 nan 8.150 nan 0.000 0.443 179 S N -0.653 115.072 115.700 0.040 0.000 2.368 179 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 179 S C 1.861 176.573 174.600 0.186 0.000 1.029 179 S CA 1.519 59.787 58.200 0.114 0.000 0.988 179 S CB -0.411 62.825 63.200 0.059 0.000 0.838 179 S HN 0.522 nan 8.310 nan 0.000 0.462 180 E N 0.112 120.409 120.200 0.161 0.000 2.110 180 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 180 E C 1.857 178.700 176.600 0.404 0.000 0.988 180 E CA 1.088 57.641 56.400 0.255 0.000 0.804 180 E CB -0.466 29.408 29.700 0.290 0.000 0.745 180 E HN 0.648 nan 8.360 nan 0.000 0.458 181 Y N -0.100 120.349 120.300 0.248 0.000 2.145 181 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 181 Y C 2.312 178.304 175.900 0.153 0.000 1.145 181 Y CA 0.804 59.084 58.100 0.299 0.000 1.148 181 Y CB -1.204 37.427 38.460 0.285 0.000 0.981 181 Y HN 0.188 nan 8.280 nan 0.000 0.507 182 Y N 0.988 121.415 120.300 0.212 0.000 2.181 182 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 182 Y C 2.130 178.053 175.900 0.038 0.000 1.146 182 Y CA 1.691 59.842 58.100 0.085 0.000 1.164 182 Y CB 0.088 38.590 38.460 0.069 0.000 0.982 182 Y HN 0.021 nan 8.280 nan 0.000 0.515 183 E N 0.754 120.982 120.200 0.046 0.000 2.285 183 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 183 E C 0.818 177.344 176.600 -0.125 0.000 0.997 183 E CA 0.643 57.010 56.400 -0.055 0.000 0.845 183 E CB -0.500 29.236 29.700 0.060 0.000 0.782 183 E HN 0.395 nan 8.360 nan 0.000 0.491 184 A N 3.541 126.273 122.820 -0.147 0.000 2.546 184 A HA 0.065 4.385 4.320 -0.000 0.000 0.243 184 A C -1.046 176.290 177.584 -0.412 0.000 1.063 184 A CA -0.710 51.094 52.037 -0.387 0.000 0.757 184 A CB 0.106 18.700 19.000 -0.676 0.000 0.991 184 A HN -0.037 nan 8.150 nan 0.000 0.503 185 P HA 0.010 nan 4.420 nan 0.000 0.229 185 P C 0.013 177.269 177.300 -0.073 0.000 1.160 185 P CA 0.719 63.744 63.100 -0.125 0.000 0.777 185 P CB -0.163 31.552 31.700 0.025 0.000 0.814 186 F N 0.095 120.041 119.950 -0.006 0.000 2.483 186 F HA 0.736 5.263 4.527 -0.000 0.000 0.329 186 F C 0.457 176.336 175.800 0.133 0.000 1.064 186 F CA -1.046 56.969 58.000 0.024 0.000 0.986 186 F CB 0.426 39.419 39.000 -0.013 0.000 1.218 186 F HN -0.259 nan 8.300 nan 0.000 0.484 187 T N -1.070 113.640 114.554 0.260 0.000 2.883 187 T HA 0.400 4.750 4.350 -0.000 0.000 0.284 187 T C 0.582 175.438 174.700 0.261 0.000 1.041 187 T CA -0.660 61.481 62.100 0.068 0.000 1.007 187 T CB 1.433 70.251 68.868 -0.084 0.000 1.220 187 T HN 0.925 nan 8.240 nan 0.000 0.552 188 I N 1.034 121.588 120.570 -0.027 0.000 2.614 188 I HA -0.090 4.080 4.170 -0.000 0.000 0.258 188 I C 2.096 178.297 176.117 0.139 0.000 1.189 188 I CA 1.519 62.920 61.300 0.168 0.000 1.462 188 I CB -0.065 37.925 38.000 -0.015 0.000 1.092 188 I HN 0.820 nan 8.210 nan 0.000 0.442 189 S N -1.308 114.432 115.700 0.067 0.000 2.593 189 S HA 0.050 4.520 4.470 -0.000 0.000 0.217 189 S C 0.536 175.180 174.600 0.074 0.000 0.966 189 S CA -0.253 57.977 58.200 0.050 0.000 0.914 189 S CB -0.323 62.879 63.200 0.004 0.000 0.776 189 S HN 0.284 nan 8.310 nan 0.000 0.523 190 D N 3.045 123.522 120.400 0.129 0.000 2.713 190 D HA 0.457 5.097 4.640 -0.000 0.000 0.229 190 D C 1.277 177.641 176.300 0.106 0.000 1.136 190 D CA 0.763 54.830 54.000 0.111 0.000 1.010 190 D CB -0.065 40.825 40.800 0.151 0.000 1.084 190 D HN 0.537 nan 8.370 nan 0.000 0.495 191 G N -0.053 108.797 108.800 0.083 0.000 2.641 191 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 191 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 191 G C 1.087 176.073 174.900 0.144 0.000 1.315 191 G CA -0.180 44.972 45.100 0.087 0.000 0.907 191 G HN 0.361 nan 8.290 nan 0.000 0.572 192 V N 0.020 120.036 119.914 0.171 0.000 2.759 192 V HA -0.033 4.087 4.120 -0.000 0.000 0.256 192 V C 2.157 178.448 176.094 0.328 0.000 1.080 192 V CA 2.899 65.344 62.300 0.241 0.000 1.101 192 V CB -0.827 31.155 31.823 0.266 0.000 0.698 192 V HN 0.712 nan 8.190 nan 0.000 0.477 193 Y N 1.199 121.581 120.300 0.137 0.000 2.133 193 Y HA -0.015 4.535 4.550 -0.000 0.000 0.287 193 Y C 2.309 178.250 175.900 0.068 0.000 1.134 193 Y CA 2.113 60.240 58.100 0.046 0.000 1.133 193 Y CB -0.762 37.429 38.460 -0.449 0.000 0.987 193 Y HN 0.236 nan 8.280 nan 0.000 0.502 194 G N -1.042 107.908 108.800 0.251 0.000 2.408 194 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 194 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 194 G C 1.766 176.878 174.900 0.354 0.000 1.150 194 G CA 0.990 46.312 45.100 0.369 0.000 0.776 194 G HN 0.447 nan 8.290 nan 0.000 0.542 195 S N 0.664 116.514 115.700 0.250 0.000 2.343 195 S HA -0.184 4.286 4.470 -0.000 0.000 0.219 195 S C 2.788 177.494 174.600 0.177 0.000 1.033 195 S CA 2.227 60.554 58.200 0.213 0.000 1.014 195 S CB -0.819 62.485 63.200 0.173 0.000 0.915 195 S HN 0.713 nan 8.310 nan 0.000 0.435 196 T N 0.334 114.984 114.554 0.159 0.000 2.746 196 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 196 T C 1.594 176.266 174.700 -0.046 0.000 1.039 196 T CA 1.279 63.444 62.100 0.109 0.000 1.142 196 T CB -0.820 68.194 68.868 0.244 0.000 0.866 196 T HN 0.307 nan 8.240 nan 0.000 0.444 197 F N 1.351 121.128 119.950 -0.288 0.000 2.046 197 F HA 0.033 4.560 4.527 -0.000 0.000 0.297 197 F C 1.915 177.481 175.800 -0.391 0.000 1.123 197 F CA 1.369 59.063 58.000 -0.509 0.000 1.199 197 F CB -0.419 38.102 39.000 -0.797 0.000 0.972 197 F HN 0.128 nan 8.300 nan 0.000 0.474 198 F N -0.677 119.403 119.950 0.218 0.000 2.259 198 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 198 F C 2.229 178.022 175.800 -0.012 0.000 1.088 198 F CA 0.970 59.014 58.000 0.074 0.000 1.358 198 F CB -0.689 38.341 39.000 0.050 0.000 1.040 198 F HN -0.201 nan 8.300 nan 0.000 0.505 199 V N -0.244 119.737 119.914 0.113 0.000 2.379 199 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 199 V C 2.477 178.481 176.094 -0.150 0.000 1.044 199 V CA 1.720 64.010 62.300 -0.018 0.000 1.036 199 V CB -1.074 30.740 31.823 -0.016 0.000 0.664 199 V HN 0.336 nan 8.190 nan 0.000 0.453 200 A N 0.824 123.511 122.820 -0.222 0.000 1.855 200 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 200 A C 2.501 180.119 177.584 0.056 0.000 1.191 200 A CA 2.481 54.390 52.037 -0.214 0.000 0.613 200 A CB -1.079 17.719 19.000 -0.337 0.000 0.829 200 A HN 0.603 nan 8.150 nan 0.000 0.442 201 T N -2.852 111.681 114.554 -0.036 0.000 2.951 201 T HA 0.089 4.439 4.350 -0.000 0.000 0.268 201 T C 1.809 176.760 174.700 0.419 0.000 1.073 201 T CA 1.509 63.726 62.100 0.194 0.000 1.134 201 T CB -0.592 68.266 68.868 -0.016 0.000 0.884 201 T HN 0.387 nan 8.240 nan 0.000 0.479 202 G N 0.272 109.282 108.800 0.349 0.000 2.404 202 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.215 202 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.215 202 G C 1.177 176.213 174.900 0.226 0.000 1.174 202 G CA 0.262 45.564 45.100 0.337 0.000 0.780 202 G HN 0.469 nan 8.290 nan 0.000 0.537 203 F N 0.417 120.515 119.950 0.245 0.000 2.186 203 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 203 F C 2.460 178.647 175.800 0.644 0.000 1.090 203 F CA 1.292 59.501 58.000 0.348 0.000 1.307 203 F CB -0.370 38.657 39.000 0.045 0.000 1.019 203 F HN 0.246 nan 8.300 nan 0.000 0.489 204 H N -0.222 119.275 119.070 0.712 0.000 2.353 204 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 204 H C 2.377 177.949 175.328 0.408 0.000 1.090 204 H CA 1.595 57.952 56.048 0.514 0.000 1.327 204 H CB -0.572 29.383 29.762 0.321 0.000 1.383 204 H HN 0.317 nan 8.280 nan 0.000 0.508 205 G N 1.353 110.373 108.800 0.367 0.000 2.422 205 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 205 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 205 G C 1.846 176.866 174.900 0.201 0.000 1.146 205 G CA 0.775 46.030 45.100 0.258 0.000 0.769 205 G HN 0.425 nan 8.290 nan 0.000 0.547 206 L N 0.170 121.561 121.223 0.280 0.000 2.046 206 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 206 L C 2.544 179.563 176.870 0.247 0.000 1.077 206 L CA 2.015 57.003 54.840 0.248 0.000 0.747 206 L CB -0.805 41.419 42.059 0.273 0.000 0.896 206 L HN 0.292 nan 8.230 nan 0.000 0.432 207 H N -1.550 117.679 119.070 0.266 0.000 2.421 207 H HA -0.066 4.490 4.556 -0.000 0.000 0.298 207 H C 2.217 177.642 175.328 0.162 0.000 1.087 207 H CA 1.577 57.801 56.048 0.294 0.000 1.330 207 H CB -0.363 29.561 29.762 0.271 0.000 1.388 207 H HN 0.214 nan 8.280 nan 0.000 0.526 208 V N 0.314 120.248 119.914 0.033 0.000 2.427 208 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 208 V C 2.278 178.512 176.094 0.233 0.000 1.051 208 V CA 1.590 63.883 62.300 -0.013 0.000 1.048 208 V CB -0.410 31.285 31.823 -0.213 0.000 0.666 208 V HN 0.379 nan 8.190 nan 0.000 0.456 209 I N -0.455 120.229 120.570 0.191 0.000 2.252 209 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 209 I C 2.265 178.497 176.117 0.191 0.000 1.102 209 I CA 1.692 63.097 61.300 0.175 0.000 1.385 209 I CB -0.249 37.831 38.000 0.133 0.000 1.064 209 I HN 0.221 nan 8.210 nan 0.000 0.414 210 I N 0.587 121.286 120.570 0.215 0.000 2.179 210 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 210 I C 2.658 178.943 176.117 0.280 0.000 1.088 210 I CA 1.684 63.101 61.300 0.195 0.000 1.357 210 I CB -0.882 37.230 38.000 0.187 0.000 1.051 210 I HN 0.271 nan 8.210 nan 0.000 0.409 211 G N -0.147 108.968 108.800 0.526 0.000 2.418 211 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 211 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 211 G C 1.764 176.882 174.900 0.364 0.000 1.158 211 G CA 0.951 46.465 45.100 0.690 0.000 0.771 211 G HN 0.351 nan 8.290 nan 0.000 0.545 212 S N 0.304 116.174 115.700 0.282 0.000 2.368 212 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 212 S C 2.562 177.164 174.600 0.004 0.000 1.030 212 S CA 1.680 59.874 58.200 -0.011 0.000 0.999 212 S CB -0.455 62.777 63.200 0.052 0.000 0.844 212 S HN 0.449 nan 8.310 nan 0.000 0.459 213 T N 2.174 116.781 114.554 0.089 0.000 2.746 213 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 213 T C 1.439 176.211 174.700 0.119 0.000 1.039 213 T CA 1.001 63.152 62.100 0.085 0.000 1.142 213 T CB -0.391 68.522 68.868 0.075 0.000 0.866 213 T HN 0.320 nan 8.240 nan 0.000 0.444 214 F N 1.795 121.688 119.950 -0.096 0.000 2.134 214 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 214 F C 1.963 177.676 175.800 -0.144 0.000 1.097 214 F CA 0.632 58.526 58.000 -0.176 0.000 1.264 214 F CB -0.951 37.905 39.000 -0.241 0.000 1.001 214 F HN 0.108 nan 8.300 nan 0.000 0.479 215 L N -0.496 120.698 121.223 -0.049 0.000 2.083 215 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 215 L C 2.529 179.378 176.870 -0.034 0.000 1.083 215 L CA 1.164 55.880 54.840 -0.206 0.000 0.752 215 L CB -0.614 41.184 42.059 -0.434 0.000 0.899 215 L HN 0.078 nan 8.230 nan 0.000 0.433 216 I N -0.965 119.611 120.570 0.011 0.000 2.286 216 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 216 I C 2.457 178.745 176.117 0.284 0.000 1.115 216 I CA 0.930 62.291 61.300 0.101 0.000 1.392 216 I CB -0.247 37.821 38.000 0.114 0.000 1.065 216 I HN 0.023 nan 8.210 nan 0.000 0.418 217 V N 0.358 120.427 119.914 0.258 0.000 2.287 217 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 217 V C 2.593 178.845 176.094 0.265 0.000 1.053 217 V CA 1.958 64.426 62.300 0.279 0.000 1.027 217 V CB -0.635 31.313 31.823 0.208 0.000 0.646 217 V HN 0.573 nan 8.190 nan 0.000 0.447 218 C N -0.751 118.700 119.300 0.253 0.000 2.425 218 C HA -0.156 4.303 4.460 -0.000 0.000 0.277 218 C C 2.533 177.675 174.990 0.252 0.000 1.280 218 C CA 0.989 60.205 59.018 0.330 0.000 1.744 218 C CB -1.256 26.646 27.740 0.270 0.000 1.989 218 C HN 0.649 nan 8.230 nan 0.000 0.491 219 F N 0.819 120.766 119.950 -0.004 0.000 2.095 219 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 219 F C 1.943 177.576 175.800 -0.277 0.000 1.104 219 F CA 1.757 59.648 58.000 -0.181 0.000 1.232 219 F CB -0.489 38.314 39.000 -0.327 0.000 0.987 219 F HN 0.162 nan 8.300 nan 0.000 0.475 220 F N 0.457 120.443 119.950 0.061 0.000 2.259 220 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 220 F C 2.475 178.089 175.800 -0.310 0.000 1.088 220 F CA 1.233 59.177 58.000 -0.094 0.000 1.358 220 F CB -0.717 38.299 39.000 0.027 0.000 1.040 220 F HN -0.172 nan 8.300 nan 0.000 0.505 221 R N -0.295 120.086 120.500 -0.198 0.000 2.092 221 R HA -0.187 4.153 4.340 -0.000 0.000 0.231 221 R C 2.130 177.976 176.300 -0.757 0.000 1.119 221 R CA 1.327 57.020 56.100 -0.679 0.000 0.970 221 R CB -0.441 29.484 30.300 -0.624 0.000 0.864 221 R HN 0.229 nan 8.270 nan 0.000 0.440 222 Q N 1.318 120.812 119.800 -0.511 0.000 2.079 222 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 222 Q C 1.930 177.579 176.000 -0.584 0.000 0.974 222 Q CA 1.443 56.989 55.803 -0.429 0.000 0.840 222 Q CB -0.319 28.266 28.738 -0.255 0.000 0.898 222 Q HN 0.319 nan 8.270 nan 0.000 0.430 223 L N 0.069 120.927 121.223 -0.610 0.000 2.127 223 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 223 L C 1.686 178.292 176.870 -0.440 0.000 1.089 223 L CA 1.541 56.043 54.840 -0.564 0.000 0.757 223 L CB -0.201 41.621 42.059 -0.394 0.000 0.899 223 L HN 0.221 nan 8.230 nan 0.000 0.434 224 K N -0.671 119.543 120.400 -0.310 0.000 2.476 224 K HA 0.048 4.368 4.320 -0.000 0.000 0.196 224 K C -0.214 176.531 176.600 0.242 0.000 1.025 224 K CA -0.132 56.140 56.287 -0.025 0.000 1.138 224 K CB 0.203 32.625 32.500 -0.130 0.000 0.860 224 K HN 0.039 nan 8.250 nan 0.000 0.515 225 F N -0.670 119.214 119.950 -0.110 0.000 3.057 225 F HA -0.324 4.203 4.527 -0.000 0.000 0.287 225 F C 1.005 176.828 175.800 0.039 0.000 0.834 225 F CA 0.564 58.545 58.000 -0.032 0.000 1.147 225 F CB -2.760 36.245 39.000 0.008 0.000 1.245 225 F HN 0.434 nan 8.300 nan 0.000 0.509 226 H N -1.674 117.305 119.070 -0.151 0.000 2.387 226 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 226 H C 0.841 176.056 175.328 -0.189 0.000 1.090 226 H CA 0.769 56.664 56.048 -0.256 0.000 1.332 226 H CB 0.072 29.509 29.762 -0.542 0.000 1.386 226 H HN 0.095 nan 8.280 nan 0.000 0.516 227 F N 1.563 121.596 119.950 0.139 0.000 2.399 227 F HA 0.141 4.668 4.527 -0.000 0.000 0.342 227 F C 1.130 176.997 175.800 0.113 0.000 1.106 227 F CA -0.823 57.241 58.000 0.107 0.000 1.196 227 F CB 0.774 39.805 39.000 0.051 0.000 1.163 227 F HN -0.069 nan 8.300 nan 0.000 0.547 228 T N -2.333 112.437 114.554 0.360 0.000 2.936 228 T HA 0.313 4.663 4.350 -0.000 0.000 0.282 228 T C 1.054 175.936 174.700 0.304 0.000 1.003 228 T CA -0.179 62.073 62.100 0.254 0.000 1.005 228 T CB 1.317 70.301 68.868 0.193 0.000 1.097 228 T HN 0.562 nan 8.240 nan 0.000 0.532 229 S N 0.234 116.054 115.700 0.199 0.000 2.500 229 S HA -0.090 4.380 4.470 -0.000 0.000 0.239 229 S C 1.353 176.104 174.600 0.252 0.000 0.989 229 S CA 0.706 59.013 58.200 0.178 0.000 0.951 229 S CB -0.536 62.720 63.200 0.093 0.000 0.759 229 S HN 0.761 nan 8.310 nan 0.000 0.523 230 N N 0.089 118.897 118.700 0.179 0.000 2.257 230 N HA 0.089 4.829 4.740 -0.000 0.000 0.200 230 N C -0.715 174.715 175.510 -0.134 0.000 1.163 230 N CA 0.092 53.165 53.050 0.038 0.000 0.891 230 N CB 0.626 39.138 38.487 0.041 0.000 1.067 230 N HN 0.620 nan 8.380 nan 0.000 0.497 231 H N 0.474 119.457 119.070 -0.145 0.000 2.860 231 H HA 0.204 4.760 4.556 -0.000 0.000 0.312 231 H C -0.728 174.582 175.328 -0.030 0.000 0.995 231 H CA -0.405 55.559 56.048 -0.140 0.000 1.311 231 H CB 0.229 30.007 29.762 0.026 0.000 1.478 231 H HN 0.188 nan 8.280 nan 0.000 0.508 232 H N 4.379 123.683 119.070 0.390 0.000 3.225 232 H HA -0.046 4.510 4.556 -0.000 0.000 0.205 232 H C -0.483 174.884 175.328 0.064 0.000 1.314 232 H CA -0.429 55.704 56.048 0.142 0.000 1.336 232 H CB -1.106 28.455 29.762 -0.334 0.000 2.276 232 H HN 0.564 nan 8.280 nan 0.000 0.535 233 F N 2.561 122.624 119.950 0.188 0.000 2.171 233 F HA -0.027 4.500 4.527 -0.000 0.000 0.300 233 F C 2.285 178.074 175.800 -0.019 0.000 1.090 233 F CA 1.833 59.857 58.000 0.040 0.000 1.293 233 F CB 0.072 39.125 39.000 0.089 0.000 1.013 233 F HN 0.455 nan 8.300 nan 0.000 0.486 234 G N -0.081 108.720 108.800 0.001 0.000 2.440 234 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 234 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 234 G C 1.562 176.220 174.900 -0.404 0.000 1.154 234 G CA 0.975 46.045 45.100 -0.050 0.000 0.767 234 G HN 0.486 nan 8.290 nan 0.000 0.552 235 F N 1.110 120.704 119.950 -0.593 0.000 2.146 235 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 235 F C 2.580 177.924 175.800 -0.760 0.000 1.096 235 F CA 1.803 59.363 58.000 -0.733 0.000 1.275 235 F CB -0.055 38.383 39.000 -0.937 0.000 1.008 235 F HN 0.230 nan 8.300 nan 0.000 0.480 236 E N 0.119 119.902 120.200 -0.695 0.000 2.051 236 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 236 E C 2.359 178.050 176.600 -1.515 0.000 0.991 236 E CA 1.072 56.864 56.400 -1.012 0.000 0.799 236 E CB -0.373 28.845 29.700 -0.804 0.000 0.748 236 E HN 0.495 nan 8.360 nan 0.000 0.449 237 A N 1.178 123.068 122.820 -1.550 0.000 1.908 237 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 237 A C 2.355 179.512 177.584 -0.712 0.000 1.181 237 A CA 1.868 53.258 52.037 -1.078 0.000 0.627 237 A CB -0.701 17.805 19.000 -0.824 0.000 0.818 237 A HN 0.343 nan 8.150 nan 0.000 0.445 238 A N -0.341 121.724 122.820 -1.258 0.000 1.933 238 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 238 A C 2.463 179.649 177.584 -0.662 0.000 1.175 238 A CA 2.028 53.249 52.037 -1.360 0.000 0.628 238 A CB -0.878 17.040 19.000 -1.803 0.000 0.814 238 A HN 1.038 nan 8.150 nan 0.000 0.444 239 A N -1.318 121.008 122.820 -0.823 0.000 1.929 239 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 239 A C 1.943 179.464 177.584 -0.105 0.000 1.176 239 A CA 1.320 53.012 52.037 -0.574 0.000 0.628 239 A CB -0.707 17.847 19.000 -0.742 0.000 0.816 239 A HN 0.706 nan 8.150 nan 0.000 0.444 240 W N -1.293 119.930 121.300 -0.129 0.000 2.381 240 W HA -0.105 4.555 4.660 -0.000 0.000 0.301 240 W C 2.163 178.798 176.519 0.193 0.000 1.205 240 W CA 0.740 58.140 57.345 0.092 0.000 1.285 240 W CB -1.568 27.949 29.460 0.095 0.000 1.133 240 W HN 0.548 nan 8.180 nan 0.000 0.521 241 Y N -0.925 119.564 120.300 0.316 0.000 2.181 241 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 241 Y C 2.593 178.720 175.900 0.379 0.000 1.146 241 Y CA 2.089 60.419 58.100 0.383 0.000 1.164 241 Y CB -0.886 37.802 38.460 0.380 0.000 0.982 241 Y HN -0.033 nan 8.280 nan 0.000 0.515 242 W N 0.103 121.448 121.300 0.075 0.000 2.363 242 W HA -0.258 4.402 4.660 -0.000 0.000 0.296 242 W C 1.970 178.423 176.519 -0.109 0.000 1.212 242 W CA 2.005 59.289 57.345 -0.101 0.000 1.260 242 W CB -0.326 28.971 29.460 -0.272 0.000 1.131 242 W HN 0.256 nan 8.180 nan 0.000 0.530 243 H N -0.763 118.381 119.070 0.124 0.000 2.423 243 H HA -0.164 4.392 4.556 -0.000 0.000 0.297 243 H C 1.931 177.241 175.328 -0.029 0.000 1.075 243 H CA 1.591 57.655 56.048 0.027 0.000 1.342 243 H CB -1.191 28.644 29.762 0.121 0.000 1.395 243 H HN 0.300 nan 8.280 nan 0.000 0.530 244 F N 1.188 121.129 119.950 -0.016 0.000 2.075 244 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 244 F C 2.250 177.910 175.800 -0.233 0.000 1.113 244 F CA 1.006 58.932 58.000 -0.123 0.000 1.218 244 F CB -0.529 38.374 39.000 -0.161 0.000 0.984 244 F HN -0.151 nan 8.300 nan 0.000 0.472 245 V N 0.932 120.432 119.914 -0.689 0.000 2.392 245 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 245 V C 2.138 177.928 176.094 -0.505 0.000 1.059 245 V CA 2.332 64.148 62.300 -0.807 0.000 1.051 245 V CB -0.814 30.542 31.823 -0.778 0.000 0.658 245 V HN 0.476 nan 8.190 nan 0.000 0.455 246 D N -0.032 120.082 120.400 -0.476 0.000 2.097 246 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 246 D C 2.035 178.274 176.300 -0.101 0.000 0.984 246 D CA 1.441 55.274 54.000 -0.279 0.000 0.826 246 D CB -0.103 40.567 40.800 -0.217 0.000 0.973 246 D HN 0.253 nan 8.370 nan 0.000 0.460 247 V N 0.115 119.967 119.914 -0.104 0.000 2.427 247 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 247 V C 2.745 178.850 176.094 0.018 0.000 1.051 247 V CA 1.162 63.467 62.300 0.009 0.000 1.048 247 V CB -0.360 31.493 31.823 0.051 0.000 0.666 247 V HN 0.112 nan 8.190 nan 0.000 0.456 248 V N -0.490 119.262 119.914 -0.269 0.000 2.343 248 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 248 V C 2.123 178.120 176.094 -0.161 0.000 1.051 248 V CA 2.376 64.476 62.300 -0.334 0.000 1.036 248 V CB -0.717 30.623 31.823 -0.805 0.000 0.654 248 V HN 0.800 nan 8.190 nan 0.000 0.451 249 W N 0.508 121.568 121.300 -0.398 0.000 2.335 249 W HA -0.184 4.476 4.660 -0.000 0.000 0.311 249 W C 2.110 178.569 176.519 -0.100 0.000 1.213 249 W CA 1.665 58.742 57.345 -0.447 0.000 1.274 249 W CB -0.281 28.908 29.460 -0.452 0.000 1.148 249 W HN 0.242 nan 8.180 nan 0.000 0.498 250 L N -0.340 120.825 121.223 -0.096 0.000 2.079 250 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 250 L C 2.515 179.283 176.870 -0.170 0.000 1.081 250 L CA 1.554 56.313 54.840 -0.135 0.000 0.752 250 L CB -1.162 40.852 42.059 -0.075 0.000 0.896 250 L HN -0.123 nan 8.230 nan 0.000 0.433 251 F N -0.255 119.602 119.950 -0.156 0.000 2.186 251 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 251 F C 2.295 178.126 175.800 0.052 0.000 1.090 251 F CA 1.151 59.074 58.000 -0.129 0.000 1.307 251 F CB -0.332 38.438 39.000 -0.384 0.000 1.019 251 F HN -0.086 nan 8.300 nan 0.000 0.489 252 L N -1.594 119.728 121.223 0.165 0.000 2.027 252 L HA -0.260 4.080 4.340 -0.000 0.000 0.206 252 L C 2.370 179.141 176.870 -0.165 0.000 1.074 252 L CA 1.421 56.241 54.840 -0.035 0.000 0.745 252 L CB -0.829 41.052 42.059 -0.298 0.000 0.898 252 L HN 0.145 nan 8.230 nan 0.000 0.433 253 Y N 0.318 120.270 120.300 -0.579 0.000 2.097 253 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 253 Y C 2.419 178.341 175.900 0.037 0.000 1.152 253 Y CA 1.806 59.651 58.100 -0.426 0.000 1.136 253 Y CB -0.356 37.700 38.460 -0.673 0.000 0.975 253 Y HN -0.169 nan 8.280 nan 0.000 0.498 254 V N -0.830 119.126 119.914 0.069 0.000 2.343 254 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 254 V C 2.346 178.531 176.094 0.152 0.000 1.051 254 V CA 2.127 64.525 62.300 0.163 0.000 1.036 254 V CB -0.812 31.046 31.823 0.057 0.000 0.654 254 V HN 0.398 nan 8.190 nan 0.000 0.451 255 S N -0.274 115.507 115.700 0.136 0.000 2.325 255 S HA 0.045 4.515 4.470 -0.000 0.000 0.214 255 S C 1.866 176.489 174.600 0.037 0.000 1.031 255 S CA 1.397 59.710 58.200 0.188 0.000 0.972 255 S CB -0.171 63.162 63.200 0.222 0.000 0.908 255 S HN 0.439 nan 8.310 nan 0.000 0.453 256 I N -0.222 120.133 120.570 -0.358 0.000 2.235 256 I HA -0.101 4.069 4.170 -0.000 0.000 0.241 256 I C 2.052 178.081 176.117 -0.146 0.000 1.085 256 I CA 1.292 62.247 61.300 -0.576 0.000 1.378 256 I CB -0.389 37.087 38.000 -0.874 0.000 1.076 256 I HN 0.258 nan 8.210 nan 0.000 0.415 257 Y N -0.826 119.407 120.300 -0.112 0.000 2.263 257 Y HA -0.224 4.326 4.550 -0.000 0.000 0.292 257 Y C 2.248 178.162 175.900 0.023 0.000 1.130 257 Y CA 1.345 59.429 58.100 -0.026 0.000 1.179 257 Y CB -0.262 38.116 38.460 -0.136 0.000 0.998 257 Y HN 0.273 nan 8.280 nan 0.000 0.532 258 W N -0.917 120.308 121.300 -0.126 0.000 2.768 258 W HA -0.052 4.608 4.660 -0.000 0.000 0.302 258 W C 2.145 178.714 176.519 0.084 0.000 1.080 258 W CA 0.042 57.327 57.345 -0.099 0.000 1.611 258 W CB -1.484 27.819 29.460 -0.262 0.000 1.179 258 W HN 0.201 nan 8.180 nan 0.000 0.512 259 W N 1.630 122.912 121.300 -0.030 0.000 2.342 259 W HA -0.037 4.623 4.660 -0.000 0.000 0.297 259 W C 2.086 178.690 176.519 0.141 0.000 1.213 259 W CA 2.836 60.139 57.345 -0.071 0.000 1.251 259 W CB -0.695 28.725 29.460 -0.066 0.000 1.136 259 W HN 0.017 nan 8.180 nan 0.000 0.526 260 G N 0.146 109.148 108.800 0.335 0.000 2.848 260 G HA2 0.056 4.016 3.960 -0.000 0.000 0.208 260 G HA3 0.056 4.016 3.960 -0.000 0.000 0.208 260 G C 0.504 175.616 174.900 0.353 0.000 1.152 260 G CA 0.423 45.734 45.100 0.353 0.000 0.789 260 G HN 0.260 nan 8.290 nan 0.000 0.531 261 S N 0.000 115.796 115.700 0.160 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.264 58.200 0.106 0.000 1.107 261 S CB 0.000 63.285 63.200 0.142 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517