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 1nl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YXXGXXDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT AENAAKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.568 176.600 -0.053 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 1 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 2 I N 2.066 122.597 120.570 -0.065 0.000 2.505 2 I HA 0.041 4.211 4.170 -0.000 0.000 0.287 2 I C 0.483 176.570 176.117 -0.050 0.000 1.104 2 I CA 0.004 61.263 61.300 -0.068 0.000 1.387 2 I CB 0.366 38.316 38.000 -0.082 0.000 1.404 2 I HN 0.436 nan 8.210 nan 0.000 0.528 3 E N 5.442 125.615 120.200 -0.044 0.000 2.414 3 E HA -0.015 4.335 4.350 -0.000 0.000 0.263 3 E C -0.128 176.453 176.600 -0.032 0.000 1.000 3 E CA -0.063 56.318 56.400 -0.033 0.000 0.914 3 E CB 0.717 30.401 29.700 -0.027 0.000 0.948 3 E HN 0.547 nan 8.360 nan 0.000 0.444 4 E N 1.231 121.417 120.200 -0.023 0.000 2.222 4 E HA 0.474 4.824 4.350 -0.000 0.000 0.272 4 E C 0.457 177.051 176.600 -0.010 0.000 0.982 4 E CA -0.284 56.105 56.400 -0.017 0.000 0.842 4 E CB 1.554 31.245 29.700 -0.014 0.000 1.144 4 E HN 0.514 nan 8.360 nan 0.000 0.397 5 G N 1.380 110.178 108.800 -0.003 0.000 2.132 5 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.234 5 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.234 5 G C -0.086 174.819 174.900 0.009 0.000 0.989 5 G CA 0.442 45.546 45.100 0.006 0.000 0.676 5 G HN 0.724 nan 8.290 nan 0.000 0.522 6 K N -0.850 119.548 120.400 -0.003 0.000 2.548 6 K HA 0.780 5.100 4.320 -0.000 0.000 0.282 6 K C -1.480 175.090 176.600 -0.051 0.000 1.006 6 K CA -1.123 55.155 56.287 -0.015 0.000 0.892 6 K CB 1.192 33.679 32.500 -0.020 0.000 1.499 6 K HN 0.165 nan 8.250 nan 0.000 0.433 7 L N 2.357 123.524 121.223 -0.093 0.000 2.409 7 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 7 L C -1.154 175.621 176.870 -0.158 0.000 0.980 7 L CA -1.180 53.559 54.840 -0.168 0.000 0.826 7 L CB 2.186 44.053 42.059 -0.320 0.000 1.268 7 L HN 0.326 nan 8.230 nan 0.000 0.407 8 V N 4.764 124.595 119.914 -0.138 0.000 2.409 8 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 8 V C -0.010 176.024 176.094 -0.100 0.000 1.020 8 V CA -0.323 61.922 62.300 -0.091 0.000 0.848 8 V CB 2.053 33.829 31.823 -0.078 0.000 0.990 8 V HN 0.499 nan 8.190 nan 0.000 0.430 9 I N 3.421 123.990 120.570 -0.001 0.000 2.603 9 I HA 0.506 4.676 4.170 -0.000 0.000 0.300 9 I C -1.189 175.139 176.117 0.352 0.000 1.017 9 I CA -0.541 60.817 61.300 0.096 0.000 1.098 9 I CB 2.350 40.392 38.000 0.070 0.000 1.279 9 I HN 0.496 nan 8.210 nan 0.000 0.437 10 W N 6.512 127.865 121.300 0.089 0.000 2.600 10 W HA 0.675 5.335 4.660 -0.000 0.000 0.325 10 W C -0.596 176.021 176.519 0.162 0.000 1.034 10 W CA -0.918 56.470 57.345 0.072 0.000 1.226 10 W CB 1.417 30.908 29.460 0.052 0.000 1.379 10 W HN 0.193 nan 8.180 nan 0.000 0.466 11 I N 3.168 123.904 120.570 0.276 0.000 2.865 11 I HA 0.340 4.510 4.170 -0.000 0.000 0.302 11 I C -0.276 175.933 176.117 0.152 0.000 1.140 11 I CA -0.884 60.533 61.300 0.195 0.000 1.021 11 I CB 1.813 39.777 38.000 -0.061 0.000 1.233 11 I HN 0.244 nan 8.210 nan 0.000 0.427 12 N N 3.307 122.078 118.700 0.119 0.000 2.479 12 N HA 0.175 4.915 4.740 -0.000 0.000 0.257 12 N C 1.105 176.600 175.510 -0.025 0.000 1.232 12 N CA 1.087 54.163 53.050 0.044 0.000 0.920 12 N CB 1.547 39.939 38.487 -0.159 0.000 1.105 12 N HN 0.747 nan 8.380 nan 0.000 0.444 13 G N 1.333 110.094 108.800 -0.064 0.000 2.516 13 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.221 13 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.221 13 G C 0.623 175.486 174.900 -0.062 0.000 1.107 13 G CA 1.195 46.214 45.100 -0.135 0.000 0.747 13 G HN 0.839 nan 8.290 nan 0.000 0.567 14 D N -0.681 119.602 120.400 -0.195 0.000 2.339 14 D HA 0.098 4.738 4.640 -0.000 0.000 0.217 14 D C 0.795 177.000 176.300 -0.158 0.000 1.050 14 D CA 0.069 53.937 54.000 -0.219 0.000 0.856 14 D CB 0.239 40.745 40.800 -0.491 0.000 0.922 14 D HN 0.022 nan 8.370 nan 0.000 0.518 15 K N 0.206 120.537 120.400 -0.116 0.000 2.168 15 K HA 0.545 4.865 4.320 -0.000 0.000 0.239 15 K C 0.810 177.367 176.600 -0.073 0.000 0.999 15 K CA -0.845 55.397 56.287 -0.076 0.000 0.900 15 K CB 0.856 33.294 32.500 -0.103 0.000 1.111 15 K HN 0.015 nan 8.250 nan 0.000 0.452 16 G N 1.958 110.710 108.800 -0.079 0.000 3.008 16 G HA2 0.088 4.048 3.960 -0.000 0.000 0.272 16 G HA3 0.088 4.048 3.960 -0.000 0.000 0.272 16 G C 0.540 175.372 174.900 -0.113 0.000 0.764 16 G CA -0.160 44.853 45.100 -0.146 0.000 2.029 16 G HN 0.595 nan 8.290 nan 0.000 0.587 17 Y N -0.765 119.509 120.300 -0.043 0.000 2.632 17 Y HA 0.090 4.639 4.550 -0.000 0.000 0.301 17 Y C 1.742 177.651 175.900 0.015 0.000 1.172 17 Y CA 0.190 58.278 58.100 -0.021 0.000 1.328 17 Y CB -0.479 38.005 38.460 0.040 0.000 1.016 17 Y HN 0.441 nan 8.280 nan 0.000 0.529 18 N N 0.472 119.133 118.700 -0.066 0.000 2.368 18 N HA 0.034 4.774 4.740 -0.000 0.000 0.178 18 N C 2.200 177.727 175.510 0.027 0.000 1.021 18 N CA 0.501 53.557 53.050 0.010 0.000 0.875 18 N CB -0.336 38.104 38.487 -0.078 0.000 1.020 18 N HN 0.449 nan 8.380 nan 0.000 0.433 19 G N 1.494 110.288 108.800 -0.009 0.000 2.450 19 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 19 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 19 G C 1.438 176.371 174.900 0.054 0.000 1.130 19 G CA 0.599 45.713 45.100 0.022 0.000 0.760 19 G HN 0.121 nan 8.290 nan 0.000 0.557 20 L N 1.099 122.355 121.223 0.055 0.000 2.049 20 L HA 0.339 4.679 4.340 -0.000 0.000 0.203 20 L C 3.045 180.005 176.870 0.151 0.000 1.074 20 L CA 1.970 56.864 54.840 0.091 0.000 0.749 20 L CB -0.817 41.249 42.059 0.012 0.000 0.907 20 L HN 0.192 nan 8.230 nan 0.000 0.439 21 A N -0.897 122.000 122.820 0.128 0.000 2.032 21 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 21 A C 2.136 179.800 177.584 0.134 0.000 1.165 21 A CA 1.923 54.035 52.037 0.125 0.000 0.645 21 A CB -0.602 18.475 19.000 0.128 0.000 0.807 21 A HN 0.650 nan 8.150 nan 0.000 0.453 22 E N -0.615 119.661 120.200 0.127 0.000 2.046 22 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 22 E C 1.902 178.605 176.600 0.172 0.000 0.982 22 E CA 1.085 57.559 56.400 0.124 0.000 0.800 22 E CB -0.188 29.566 29.700 0.090 0.000 0.756 22 E HN 0.388 nan 8.360 nan 0.000 0.449 23 V N 0.927 120.959 119.914 0.197 0.000 2.594 23 V HA -0.195 3.925 4.120 -0.000 0.000 0.253 23 V C 2.237 178.600 176.094 0.449 0.000 1.069 23 V CA 1.891 64.345 62.300 0.258 0.000 1.082 23 V CB -0.779 31.151 31.823 0.180 0.000 0.680 23 V HN 0.400 nan 8.190 nan 0.000 0.469 24 G N -0.476 108.576 108.800 0.421 0.000 2.403 24 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.216 24 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.216 24 G C 1.656 176.739 174.900 0.305 0.000 1.154 24 G CA 0.294 45.617 45.100 0.372 0.000 0.784 24 G HN 0.342 nan 8.290 nan 0.000 0.538 25 K N 0.991 121.529 120.400 0.230 0.000 2.032 25 K HA -0.038 4.281 4.320 -0.000 0.000 0.209 25 K C 2.426 179.154 176.600 0.213 0.000 1.048 25 K CA 1.005 57.400 56.287 0.180 0.000 0.927 25 K CB -0.395 32.185 32.500 0.134 0.000 0.712 25 K HN 0.298 nan 8.250 nan 0.000 0.441 26 K N -0.109 120.452 120.400 0.267 0.000 2.009 26 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 26 K C 2.168 179.005 176.600 0.395 0.000 1.049 26 K CA 1.419 57.885 56.287 0.298 0.000 0.929 26 K CB -0.413 32.275 32.500 0.313 0.000 0.714 26 K HN 0.013 nan 8.250 nan 0.000 0.440 27 F N 2.455 122.595 119.950 0.317 0.000 2.087 27 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 27 F C 2.490 178.296 175.800 0.010 0.000 1.100 27 F CA 2.094 60.086 58.000 -0.014 0.000 1.226 27 F CB -0.217 38.739 39.000 -0.073 0.000 0.983 27 F HN 0.150 nan 8.300 nan 0.000 0.479 28 E N 0.268 120.598 120.200 0.216 0.000 2.051 28 E HA -0.305 4.045 4.350 -0.000 0.000 0.192 28 E C 2.351 178.959 176.600 0.013 0.000 0.991 28 E CA 1.602 58.055 56.400 0.088 0.000 0.799 28 E CB -0.365 29.406 29.700 0.119 0.000 0.748 28 E HN 0.455 nan 8.360 nan 0.000 0.449 29 K N 0.027 120.463 120.400 0.060 0.000 2.147 29 K HA -0.181 4.138 4.320 -0.000 0.000 0.205 29 K C 0.882 177.487 176.600 0.009 0.000 1.049 29 K CA 1.893 58.205 56.287 0.042 0.000 0.936 29 K CB 0.050 32.592 32.500 0.070 0.000 0.722 29 K HN 0.109 nan 8.250 nan 0.000 0.446 30 D N -1.043 119.356 120.400 -0.002 0.000 2.348 30 D HA -0.037 4.603 4.640 -0.000 0.000 0.211 30 D C 1.037 177.239 176.300 -0.163 0.000 0.998 30 D CA 1.151 55.133 54.000 -0.029 0.000 0.873 30 D CB 0.813 41.683 40.800 0.116 0.000 0.925 30 D HN 0.446 nan 8.370 nan 0.000 0.524 31 T N -5.900 108.494 114.554 -0.267 0.000 3.046 31 T HA 0.338 4.688 4.350 -0.000 0.000 0.270 31 T C 1.697 176.298 174.700 -0.166 0.000 0.920 31 T CA 0.355 62.273 62.100 -0.304 0.000 0.874 31 T CB 0.644 69.117 68.868 -0.658 0.000 1.214 31 T HN 0.053 nan 8.240 nan 0.000 0.536 32 G N 2.037 110.773 108.800 -0.107 0.000 2.184 32 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.264 32 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.264 32 G C 0.036 174.925 174.900 -0.018 0.000 0.975 32 G CA 0.174 45.248 45.100 -0.043 0.000 0.642 32 G HN 0.580 nan 8.290 nan 0.000 0.536 33 I N 1.701 122.256 120.570 -0.025 0.000 2.308 33 I HA 0.229 4.398 4.170 -0.000 0.000 0.293 33 I C 0.948 177.142 176.117 0.129 0.000 1.078 33 I CA -0.748 60.594 61.300 0.070 0.000 1.292 33 I CB 0.854 38.960 38.000 0.177 0.000 1.423 33 I HN 0.202 nan 8.210 nan 0.000 0.493 34 K N 5.723 126.163 120.400 0.067 0.000 2.401 34 K HA 0.283 4.603 4.320 -0.000 0.000 0.278 34 K C -0.960 175.649 176.600 0.014 0.000 1.018 34 K CA -0.141 56.175 56.287 0.049 0.000 0.981 34 K CB 0.762 33.275 32.500 0.022 0.000 0.933 34 K HN 0.369 nan 8.250 nan 0.000 0.477 35 V N 4.098 124.006 119.914 -0.011 0.000 2.407 35 V HA 0.180 4.300 4.120 -0.000 0.000 0.291 35 V C -0.529 175.514 176.094 -0.084 0.000 1.018 35 V CA -0.793 61.429 62.300 -0.129 0.000 0.842 35 V CB 1.681 33.342 31.823 -0.269 0.000 0.996 35 V HN 0.831 nan 8.190 nan 0.000 0.426 36 T N 4.817 119.323 114.554 -0.080 0.000 2.749 36 T HA 0.501 4.851 4.350 -0.000 0.000 0.287 36 T C -0.146 174.544 174.700 -0.018 0.000 0.970 36 T CA -0.255 61.826 62.100 -0.032 0.000 0.980 36 T CB 1.367 70.227 68.868 -0.013 0.000 0.924 36 T HN 0.334 nan 8.240 nan 0.000 0.456 37 V N 4.782 124.697 119.914 0.001 0.000 2.427 37 V HA 0.456 4.575 4.120 -0.000 0.000 0.286 37 V C 0.116 176.193 176.094 -0.028 0.000 1.034 37 V CA -0.604 61.710 62.300 0.024 0.000 0.893 37 V CB 1.348 33.206 31.823 0.058 0.000 0.982 37 V HN 0.854 nan 8.190 nan 0.000 0.452 38 E N 2.815 122.998 120.200 -0.028 0.000 2.343 38 E HA 0.581 4.931 4.350 -0.000 0.000 0.270 38 E C -1.411 174.974 176.600 -0.359 0.000 0.895 38 E CA -0.822 55.405 56.400 -0.289 0.000 0.767 38 E CB 2.242 31.808 29.700 -0.224 0.000 1.248 38 E HN 0.986 nan 8.360 nan 0.000 0.440 39 H N -1.371 117.454 119.070 -0.410 0.000 2.439 39 H HA 0.304 4.860 4.556 -0.000 0.000 0.230 39 H C -2.676 172.414 175.328 -0.395 0.000 1.420 39 H CA -2.197 53.617 56.048 -0.391 0.000 1.305 39 H CB -0.530 28.936 29.762 -0.494 0.000 1.667 39 H HN 0.186 nan 8.280 nan 0.000 0.515 40 P HA 0.004 nan 4.420 nan 0.000 0.271 40 P C -0.038 177.099 177.300 -0.271 0.000 1.233 40 P CA -0.117 62.695 63.100 -0.479 0.000 0.789 40 P CB 1.387 32.603 31.700 -0.808 0.000 0.951 41 D N 0.920 121.203 120.400 -0.196 0.000 2.339 41 D HA 0.006 4.646 4.640 -0.000 0.000 0.245 41 D C 0.417 176.638 176.300 -0.131 0.000 1.115 41 D CA -0.024 53.907 54.000 -0.116 0.000 0.917 41 D CB 0.415 41.165 40.800 -0.084 0.000 1.192 41 D HN 0.306 nan 8.370 nan 0.000 0.428 42 K N 1.377 121.723 120.400 -0.089 0.000 3.012 42 K HA -0.226 4.094 4.320 -0.000 0.000 0.259 42 K C 1.363 177.861 176.600 -0.170 0.000 0.989 42 K CA 0.370 56.586 56.287 -0.118 0.000 0.728 42 K CB -1.525 30.921 32.500 -0.091 0.000 1.260 42 K HN 0.394 nan 8.250 nan 0.000 0.480 43 L N -0.096 121.023 121.223 -0.174 0.000 2.191 43 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 43 L C 2.308 179.097 176.870 -0.136 0.000 1.103 43 L CA 2.117 56.880 54.840 -0.128 0.000 0.769 43 L CB -0.474 41.551 42.059 -0.057 0.000 0.908 43 L HN 0.311 nan 8.230 nan 0.000 0.438 44 E N 0.834 120.713 120.200 -0.535 0.000 2.265 44 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 44 E C 1.499 177.956 176.600 -0.239 0.000 0.996 44 E CA 1.791 57.778 56.400 -0.688 0.000 0.832 44 E CB -0.360 28.354 29.700 -1.643 0.000 0.756 44 E HN 0.842 nan 8.360 nan 0.000 0.491 45 E N 0.532 120.621 120.200 -0.186 0.000 2.251 45 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 45 E C 2.018 178.592 176.600 -0.043 0.000 0.964 45 E CA 0.072 56.420 56.400 -0.086 0.000 0.868 45 E CB 0.209 29.855 29.700 -0.089 0.000 0.828 45 E HN 0.193 nan 8.360 nan 0.000 0.481 46 K N 0.591 120.980 120.400 -0.019 0.000 2.097 46 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 46 K C 1.957 178.637 176.600 0.134 0.000 1.050 46 K CA 0.886 57.201 56.287 0.047 0.000 0.938 46 K CB -0.172 32.349 32.500 0.034 0.000 0.718 46 K HN 0.022 nan 8.250 nan 0.000 0.442 47 F N 3.477 123.467 119.950 0.067 0.000 2.043 47 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 47 F C -1.101 174.527 175.800 -0.288 0.000 1.121 47 F CA 1.283 59.220 58.000 -0.105 0.000 1.199 47 F CB -1.073 37.742 39.000 -0.308 0.000 0.968 47 F HN -0.015 nan 8.300 nan 0.000 0.478 48 P HA -0.195 nan 4.420 nan 0.000 0.220 48 P C 1.261 178.353 177.300 -0.347 0.000 1.148 48 P CA 1.760 64.566 63.100 -0.490 0.000 0.803 48 P CB -0.256 31.367 31.700 -0.128 0.000 0.782 49 Q N -0.034 119.629 119.800 -0.228 0.000 2.020 49 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 49 Q C 2.315 178.199 176.000 -0.193 0.000 0.982 49 Q CA 2.203 57.909 55.803 -0.161 0.000 0.838 49 Q CB -0.629 28.055 28.738 -0.091 0.000 0.899 49 Q HN 0.239 nan 8.270 nan 0.000 0.423 50 V N -2.641 117.144 119.914 -0.213 0.000 2.649 50 V HA 0.088 4.208 4.120 -0.000 0.000 0.248 50 V C 2.034 177.930 176.094 -0.329 0.000 1.054 50 V CA 1.319 63.494 62.300 -0.209 0.000 1.073 50 V CB -0.855 30.897 31.823 -0.118 0.000 0.699 50 V HN 0.255 nan 8.190 nan 0.000 0.463 51 A N 0.741 123.216 122.820 -0.575 0.000 2.067 51 A HA 0.214 4.534 4.320 -0.000 0.000 0.219 51 A C 2.387 179.730 177.584 -0.401 0.000 1.158 51 A CA 1.725 53.377 52.037 -0.641 0.000 0.661 51 A CB -0.796 17.433 19.000 -1.284 0.000 0.801 51 A HN 0.938 nan 8.150 nan 0.000 0.452 52 A N -0.235 122.383 122.820 -0.337 0.000 2.015 52 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 52 A C 2.051 179.540 177.584 -0.158 0.000 1.163 52 A CA 1.956 53.864 52.037 -0.215 0.000 0.646 52 A CB -0.837 18.058 19.000 -0.175 0.000 0.806 52 A HN 0.707 nan 8.150 nan 0.000 0.448 53 T N -4.773 109.685 114.554 -0.160 0.000 3.145 53 T HA 0.446 4.796 4.350 -0.000 0.000 0.255 53 T C 1.150 175.780 174.700 -0.117 0.000 1.039 53 T CA 0.857 62.887 62.100 -0.117 0.000 0.928 53 T CB 0.177 68.986 68.868 -0.099 0.000 1.029 53 T HN 1.581 nan 8.240 nan 0.000 0.554 54 G N 1.102 109.814 108.800 -0.147 0.000 2.136 54 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.242 54 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.242 54 G C -0.343 174.475 174.900 -0.138 0.000 0.989 54 G CA 0.107 45.128 45.100 -0.131 0.000 0.682 54 G HN 0.579 nan 8.290 nan 0.000 0.522 55 D N -0.266 120.032 120.400 -0.170 0.000 2.616 55 D HA 0.686 5.326 4.640 -0.000 0.000 0.260 55 D C 0.899 177.053 176.300 -0.244 0.000 1.158 55 D CA 0.784 54.686 54.000 -0.163 0.000 1.085 55 D CB 1.296 42.024 40.800 -0.120 0.000 1.222 55 D HN 1.368 nan 8.370 nan 0.000 0.626 56 G N 0.259 108.912 108.800 -0.246 0.000 2.566 56 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.599 56 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.599 56 G C -2.893 171.702 174.900 -0.508 0.000 1.292 56 G CA -0.871 43.960 45.100 -0.449 0.000 0.922 56 G HN 0.387 nan 8.290 nan 0.000 0.514 57 P HA 0.293 nan 4.420 nan 0.000 0.274 57 P C -0.014 177.090 177.300 -0.327 0.000 1.246 57 P CA -0.086 62.600 63.100 -0.691 0.000 0.795 57 P CB 0.946 31.912 31.700 -1.224 0.000 1.006 58 D N 0.015 120.281 120.400 -0.223 0.000 2.162 58 D HA 0.063 4.703 4.640 -0.000 0.000 0.203 58 D C 0.649 176.888 176.300 -0.101 0.000 0.967 58 D CA 1.326 55.248 54.000 -0.129 0.000 0.840 58 D CB 0.347 41.078 40.800 -0.115 0.000 0.972 58 D HN 0.343 nan 8.370 nan 0.000 0.482 59 I N 1.250 121.751 120.570 -0.116 0.000 2.498 59 I HA 0.339 4.508 4.170 -0.000 0.000 0.290 59 I C -0.676 175.416 176.117 -0.041 0.000 1.032 59 I CA -0.679 60.590 61.300 -0.051 0.000 1.073 59 I CB 3.179 41.212 38.000 0.055 0.000 1.251 59 I HN -0.174 nan 8.210 nan 0.000 0.426 60 I N 5.569 126.060 120.570 -0.131 0.000 2.465 60 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 60 I C -1.584 174.616 176.117 0.138 0.000 1.014 60 I CA -0.480 60.763 61.300 -0.096 0.000 1.093 60 I CB 1.670 39.192 38.000 -0.797 0.000 1.267 60 I HN 0.345 nan 8.210 nan 0.000 0.431 61 F N 7.659 127.743 119.950 0.223 0.000 2.469 61 F HA 0.605 5.131 4.527 -0.000 0.000 0.332 61 F C -0.405 175.673 175.800 0.463 0.000 1.103 61 F CA -0.179 58.010 58.000 0.316 0.000 0.979 61 F CB 1.495 40.613 39.000 0.197 0.000 1.137 61 F HN 0.457 nan 8.300 nan 0.000 0.463 62 W N 1.536 123.091 121.300 0.425 0.000 2.986 62 W HA 0.568 5.228 4.660 -0.000 0.000 0.345 62 W C -1.395 175.291 176.519 0.279 0.000 1.191 62 W CA -1.257 56.270 57.345 0.303 0.000 1.170 62 W CB 1.264 30.883 29.460 0.265 0.000 1.438 62 W HN 0.696 nan 8.180 nan 0.000 0.567 63 A N 2.485 125.144 122.820 -0.268 0.000 2.507 63 A HA 0.027 4.347 4.320 -0.000 0.000 0.235 63 A C 1.419 179.158 177.584 0.257 0.000 1.070 63 A CA 1.013 53.015 52.037 -0.059 0.000 0.768 63 A CB -0.161 18.695 19.000 -0.240 0.000 1.011 63 A HN 0.805 nan 8.150 nan 0.000 0.502 64 H N 1.328 120.436 119.070 0.064 0.000 2.489 64 H HA -0.155 4.401 4.556 -0.000 0.000 0.293 64 H C 1.053 176.512 175.328 0.219 0.000 1.066 64 H CA 1.496 57.560 56.048 0.027 0.000 1.305 64 H CB -0.424 29.285 29.762 -0.090 0.000 1.386 64 H HN 0.827 nan 8.280 nan 0.000 0.551 65 D N 1.313 121.436 120.400 -0.462 0.000 2.221 65 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 65 D C 1.778 178.054 176.300 -0.041 0.000 0.982 65 D CA 0.564 54.408 54.000 -0.260 0.000 0.857 65 D CB -0.297 40.420 40.800 -0.138 0.000 0.934 65 D HN 0.294 nan 8.370 nan 0.000 0.475 66 R N -0.699 119.808 120.500 0.011 0.000 2.246 66 R HA 0.078 4.418 4.340 -0.000 0.000 0.199 66 R C 2.000 177.778 176.300 -0.871 0.000 0.984 66 R CA 0.001 55.868 56.100 -0.388 0.000 1.015 66 R CB -0.512 29.476 30.300 -0.520 0.000 0.930 66 R HN 0.254 nan 8.270 nan 0.000 0.475 67 F N 0.465 120.103 119.950 -0.521 0.000 2.234 67 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 67 F C 2.507 178.089 175.800 -0.363 0.000 1.087 67 F CA 1.275 59.048 58.000 -0.379 0.000 1.340 67 F CB -0.913 38.047 39.000 -0.067 0.000 1.031 67 F HN 0.112 nan 8.300 nan 0.000 0.500 68 G N -0.081 108.562 108.800 -0.261 0.000 2.440 68 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.218 68 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.218 68 G C 2.091 176.587 174.900 -0.674 0.000 1.154 68 G CA 0.907 45.566 45.100 -0.736 0.000 0.767 68 G HN 0.501 nan 8.290 nan 0.000 0.552 69 G N -0.067 108.496 108.800 -0.395 0.000 2.418 69 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 69 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 69 G C 1.636 176.494 174.900 -0.069 0.000 1.158 69 G CA 1.108 46.074 45.100 -0.224 0.000 0.771 69 G HN 0.394 nan 8.290 nan 0.000 0.545 70 Y N 1.277 121.493 120.300 -0.140 0.000 2.181 70 Y HA 0.084 4.633 4.550 -0.000 0.000 0.288 70 Y C 3.121 178.991 175.900 -0.050 0.000 1.146 70 Y CA 0.074 58.130 58.100 -0.073 0.000 1.164 70 Y CB -1.253 37.175 38.460 -0.053 0.000 0.982 70 Y HN 0.268 nan 8.280 nan 0.000 0.515 71 A N -0.070 122.794 122.820 0.073 0.000 1.902 71 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 71 A C 2.252 179.889 177.584 0.088 0.000 1.181 71 A CA 1.913 53.996 52.037 0.077 0.000 0.623 71 A CB -0.885 18.147 19.000 0.052 0.000 0.818 71 A HN 0.433 nan 8.150 nan 0.000 0.443 72 Q N 0.299 120.101 119.800 0.004 0.000 2.112 72 Q HA -0.130 4.209 4.340 -0.000 0.000 0.206 72 Q C 1.808 177.855 176.000 0.080 0.000 0.987 72 Q CA 2.198 58.073 55.803 0.120 0.000 0.858 72 Q CB -0.394 28.384 28.738 0.067 0.000 0.905 72 Q HN 0.513 nan 8.270 nan 0.000 0.420 73 S N -0.682 115.046 115.700 0.048 0.000 2.660 73 S HA 0.192 4.662 4.470 -0.000 0.000 0.223 73 S C 0.903 175.512 174.600 0.015 0.000 0.963 73 S CA 0.507 58.721 58.200 0.024 0.000 0.932 73 S CB -0.237 62.967 63.200 0.006 0.000 0.775 73 S HN 0.720 nan 8.310 nan 0.000 0.531 74 G N 1.447 110.274 108.800 0.044 0.000 2.225 74 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 74 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 74 G C 0.512 175.421 174.900 0.015 0.000 1.024 74 G CA 0.490 45.612 45.100 0.037 0.000 0.784 74 G HN 0.561 nan 8.290 nan 0.000 0.507 75 L N -1.302 119.933 121.223 0.021 0.000 2.509 75 L HA 0.368 4.708 4.340 -0.000 0.000 0.222 75 L C 1.286 178.208 176.870 0.086 0.000 1.123 75 L CA 0.305 55.133 54.840 -0.019 0.000 0.856 75 L CB -0.035 41.944 42.059 -0.133 0.000 0.985 75 L HN 0.211 nan 8.230 nan 0.000 0.456 76 L N 0.073 121.373 121.223 0.128 0.000 2.329 76 L HA 0.638 4.978 4.340 -0.000 0.000 0.279 76 L C 0.190 177.125 176.870 0.109 0.000 1.014 76 L CA -0.600 54.332 54.840 0.153 0.000 0.814 76 L CB 1.736 43.923 42.059 0.214 0.000 1.257 76 L HN -0.104 nan 8.230 nan 0.000 0.424 77 A N 1.966 124.842 122.820 0.094 0.000 2.322 77 A HA 0.320 4.640 4.320 -0.000 0.000 0.269 77 A C -0.134 177.491 177.584 0.068 0.000 1.094 77 A CA -0.375 51.703 52.037 0.068 0.000 0.807 77 A CB 0.619 19.653 19.000 0.056 0.000 1.047 77 A HN 0.791 nan 8.150 nan 0.000 0.487 78 E N 1.250 121.479 120.200 0.048 0.000 2.338 78 E HA 0.370 4.720 4.350 -0.000 0.000 0.272 78 E C -0.278 176.325 176.600 0.004 0.000 1.029 78 E CA -0.411 56.007 56.400 0.029 0.000 0.872 78 E CB 0.387 30.099 29.700 0.019 0.000 1.015 78 E HN 0.559 nan 8.360 nan 0.000 0.417 79 I N 1.430 121.973 120.570 -0.045 0.000 2.440 79 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 79 I C -0.055 175.997 176.117 -0.109 0.000 0.995 79 I CA -0.721 60.517 61.300 -0.104 0.000 1.306 79 I CB 1.665 39.443 38.000 -0.370 0.000 1.407 79 I HN 0.421 nan 8.210 nan 0.000 0.501 80 T N 2.639 117.157 114.554 -0.060 0.000 3.332 80 T HA 0.510 4.859 4.350 -0.000 0.000 0.385 80 T C -2.370 172.294 174.700 -0.060 0.000 1.695 80 T CA -1.457 60.609 62.100 -0.057 0.000 1.397 80 T CB 0.158 69.014 68.868 -0.021 0.000 1.100 80 T HN 0.585 nan 8.240 nan 0.000 0.669 81 P HA 0.432 nan 4.420 nan 0.000 0.296 81 P C -0.614 176.679 177.300 -0.012 0.000 1.301 81 P CA -0.473 62.591 63.100 -0.061 0.000 0.862 81 P CB 1.258 32.980 31.700 0.037 0.000 1.046 82 D N 1.860 122.299 120.400 0.065 0.000 2.419 82 D HA -0.077 4.563 4.640 -0.000 0.000 0.236 82 D C 1.368 177.698 176.300 0.051 0.000 1.165 82 D CA 0.236 54.276 54.000 0.068 0.000 0.882 82 D CB 1.131 42.000 40.800 0.116 0.000 1.201 82 D HN 0.472 nan 8.370 nan 0.000 0.443 83 K N 1.298 121.695 120.400 -0.005 0.000 2.209 83 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 83 K C 1.596 178.195 176.600 -0.001 0.000 1.048 83 K CA 1.206 57.466 56.287 -0.044 0.000 0.940 83 K CB 0.015 32.489 32.500 -0.044 0.000 0.729 83 K HN 0.417 nan 8.250 nan 0.000 0.451 84 A N 0.966 123.814 122.820 0.047 0.000 1.855 84 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 84 A C 1.975 179.620 177.584 0.100 0.000 1.191 84 A CA 1.227 53.301 52.037 0.061 0.000 0.613 84 A CB -0.870 18.174 19.000 0.074 0.000 0.829 84 A HN 0.488 nan 8.150 nan 0.000 0.442 85 F N 1.422 121.395 119.950 0.038 0.000 2.126 85 F HA -0.238 4.288 4.527 -0.000 0.000 0.299 85 F C 2.519 178.423 175.800 0.173 0.000 1.096 85 F CA 2.179 60.242 58.000 0.106 0.000 1.255 85 F CB -0.174 38.909 39.000 0.138 0.000 0.997 85 F HN 0.496 nan 8.300 nan 0.000 0.479 86 Q N -0.995 118.941 119.800 0.228 0.000 2.431 86 Q HA -0.064 4.275 4.340 -0.000 0.000 0.210 86 Q C 0.566 176.642 176.000 0.126 0.000 0.958 86 Q CA 0.780 56.655 55.803 0.119 0.000 0.957 86 Q CB -0.282 28.007 28.738 -0.748 0.000 1.007 86 Q HN 0.358 nan 8.270 nan 0.000 0.511 87 D N 1.267 121.698 120.400 0.052 0.000 2.367 87 D HA 0.042 4.682 4.640 -0.000 0.000 0.207 87 D C 0.916 177.203 176.300 -0.021 0.000 1.034 87 D CA 0.337 54.346 54.000 0.016 0.000 0.861 87 D CB 0.398 41.191 40.800 -0.012 0.000 0.943 87 D HN 0.332 nan 8.370 nan 0.000 0.515 88 K N -0.002 120.361 120.400 -0.061 0.000 2.432 88 K HA 0.117 4.437 4.320 -0.000 0.000 0.196 88 K C 0.657 177.166 176.600 -0.153 0.000 1.038 88 K CA 0.428 56.625 56.287 -0.150 0.000 0.986 88 K CB 0.749 33.080 32.500 -0.282 0.000 0.782 88 K HN 0.076 nan 8.250 nan 0.000 0.485 89 L N 0.570 121.780 121.223 -0.021 0.000 2.333 89 L HA 0.360 4.700 4.340 -0.000 0.000 0.269 89 L C -0.437 176.406 176.870 -0.045 0.000 1.010 89 L CA -1.471 53.313 54.840 -0.092 0.000 0.818 89 L CB 0.767 42.664 42.059 -0.271 0.000 1.306 89 L HN -0.084 nan 8.230 nan 0.000 0.430 90 Y N 1.263 121.506 120.300 -0.095 0.000 2.620 90 Y HA 0.050 4.600 4.550 -0.000 0.000 0.330 90 Y C -1.424 174.489 175.900 0.020 0.000 1.186 90 Y CA -1.508 56.596 58.100 0.005 0.000 1.467 90 Y CB -0.186 38.320 38.460 0.077 0.000 1.262 90 Y HN 0.433 nan 8.280 nan 0.000 0.550 91 P HA -0.265 nan 4.420 nan 0.000 0.218 91 P C 1.327 178.780 177.300 0.255 0.000 1.146 91 P CA 1.728 65.002 63.100 0.290 0.000 0.820 91 P CB -0.155 31.681 31.700 0.227 0.000 0.778 92 F N -2.177 117.861 119.950 0.147 0.000 2.367 92 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 92 F C 2.059 177.864 175.800 0.009 0.000 1.094 92 F CA 1.178 59.218 58.000 0.066 0.000 1.409 92 F CB -1.581 37.437 39.000 0.030 0.000 1.064 92 F HN -0.212 nan 8.300 nan 0.000 0.528 93 T N -0.426 113.602 114.554 -0.877 0.000 2.857 93 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 93 T C 1.506 175.930 174.700 -0.461 0.000 1.048 93 T CA 1.857 63.448 62.100 -0.848 0.000 1.139 93 T CB -0.553 67.783 68.868 -0.887 0.000 0.874 93 T HN 0.567 nan 8.240 nan 0.000 0.455 94 W N 1.336 122.526 121.300 -0.182 0.000 2.418 94 W HA 0.033 4.692 4.660 -0.000 0.000 0.292 94 W C 2.143 178.620 176.519 -0.071 0.000 1.213 94 W CA 0.248 57.532 57.345 -0.101 0.000 1.283 94 W CB -0.002 29.425 29.460 -0.055 0.000 1.119 94 W HN 0.249 nan 8.180 nan 0.000 0.542 95 D N 0.091 120.594 120.400 0.171 0.000 2.218 95 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 95 D C 2.139 178.482 176.300 0.071 0.000 0.976 95 D CA 1.550 55.626 54.000 0.126 0.000 0.853 95 D CB -0.742 40.133 40.800 0.126 0.000 0.939 95 D HN 0.157 nan 8.370 nan 0.000 0.481 96 A N 0.787 123.585 122.820 -0.036 0.000 1.930 96 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 96 A C 2.083 179.645 177.584 -0.037 0.000 1.175 96 A CA 1.456 53.390 52.037 -0.172 0.000 0.627 96 A CB -0.365 18.333 19.000 -0.503 0.000 0.815 96 A HN 0.240 nan 8.150 nan 0.000 0.443 97 V N -2.861 117.040 119.914 -0.021 0.000 3.249 97 V HA 0.377 4.497 4.120 -0.000 0.000 0.338 97 V C 0.433 176.604 176.094 0.128 0.000 1.363 97 V CA -0.271 62.042 62.300 0.022 0.000 1.205 97 V CB -0.924 30.854 31.823 -0.076 0.000 1.164 97 V HN 0.397 nan 8.190 nan 0.000 0.458 98 R N 0.765 121.360 120.500 0.158 0.000 2.295 98 R HA 0.495 4.835 4.340 -0.000 0.000 0.324 98 R C -1.907 174.531 176.300 0.229 0.000 0.968 98 R CA -0.714 55.486 56.100 0.167 0.000 0.837 98 R CB 1.414 31.791 30.300 0.128 0.000 1.133 98 R HN 0.477 nan 8.270 nan 0.000 0.450 99 Y N 4.986 125.327 120.300 0.070 0.000 2.346 99 Y HA 0.213 4.763 4.550 -0.000 0.000 0.332 99 Y C -0.580 175.348 175.900 0.046 0.000 0.985 99 Y CA -0.979 57.160 58.100 0.065 0.000 1.112 99 Y CB 1.283 39.793 38.460 0.084 0.000 1.170 99 Y HN 0.803 nan 8.280 nan 0.000 0.447 100 N N 4.386 122.835 118.700 -0.419 0.000 2.714 100 N HA -0.215 4.524 4.740 -0.000 0.000 0.252 100 N C 0.993 176.436 175.510 -0.111 0.000 1.014 100 N CA 1.757 54.619 53.050 -0.313 0.000 0.735 100 N CB -1.027 37.228 38.487 -0.387 0.000 0.924 100 N HN 1.369 nan 8.380 nan 0.000 0.540 101 G N -1.463 107.301 108.800 -0.061 0.000 2.234 101 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 101 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 101 G C 0.065 174.963 174.900 -0.004 0.000 0.987 101 G CA 1.016 46.100 45.100 -0.027 0.000 0.625 101 G HN 0.537 nan 8.290 nan 0.000 0.532 102 K N 0.029 120.445 120.400 0.027 0.000 2.207 102 K HA 0.658 4.978 4.320 -0.000 0.000 0.255 102 K C 0.163 176.805 176.600 0.071 0.000 0.941 102 K CA -0.908 55.403 56.287 0.040 0.000 0.825 102 K CB 1.813 34.348 32.500 0.059 0.000 1.119 102 K HN 0.117 nan 8.250 nan 0.000 0.430 103 L N 4.982 126.224 121.223 0.031 0.000 2.385 103 L HA 0.205 4.545 4.340 -0.000 0.000 0.281 103 L C 1.225 178.126 176.870 0.052 0.000 1.106 103 L CA -0.019 54.852 54.840 0.053 0.000 0.856 103 L CB 0.014 42.064 42.059 -0.015 0.000 1.186 103 L HN 0.706 nan 8.230 nan 0.000 0.453 104 I N 0.076 120.706 120.570 0.100 0.000 3.956 104 I HA 0.566 4.736 4.170 -0.000 0.000 0.333 104 I C 0.529 176.710 176.117 0.108 0.000 1.302 104 I CA -0.096 61.279 61.300 0.125 0.000 1.122 104 I CB 0.335 38.460 38.000 0.209 0.000 1.013 104 I HN 0.528 nan 8.210 nan 0.000 0.405 105 A N 0.163 122.982 122.820 -0.000 0.000 2.586 105 A HA 0.645 4.965 4.320 -0.000 0.000 0.291 105 A C -2.044 175.458 177.584 -0.137 0.000 1.062 105 A CA -0.455 51.534 52.037 -0.080 0.000 0.666 105 A CB 0.574 19.393 19.000 -0.302 0.000 1.281 105 A HN 0.171 nan 8.150 nan 0.000 0.421 106 Y N 0.847 121.090 120.300 -0.094 0.000 2.367 106 Y HA 0.443 4.992 4.550 -0.000 0.000 0.342 106 Y C -2.212 173.523 175.900 -0.275 0.000 0.979 106 Y CA -1.750 56.291 58.100 -0.098 0.000 1.161 106 Y CB 1.090 39.538 38.460 -0.020 0.000 1.155 106 Y HN 0.369 nan 8.280 nan 0.000 0.503 107 P HA 0.050 nan 4.420 nan 0.000 0.271 107 P C -0.076 177.104 177.300 -0.200 0.000 1.216 107 P CA 0.269 63.149 63.100 -0.367 0.000 0.771 107 P CB 1.041 32.343 31.700 -0.663 0.000 0.864 108 I N 1.365 121.868 120.570 -0.112 0.000 3.534 108 I HA 0.370 4.540 4.170 -0.000 0.000 0.251 108 I C 0.837 176.955 176.117 0.002 0.000 1.136 108 I CA 0.387 61.688 61.300 0.001 0.000 1.475 108 I CB -1.015 37.059 38.000 0.124 0.000 1.526 108 I HN 0.264 nan 8.210 nan 0.000 0.454 109 A N 0.680 123.500 122.820 -0.001 0.000 2.572 109 A HA 0.685 5.005 4.320 -0.000 0.000 0.295 109 A C -1.160 176.432 177.584 0.014 0.000 1.072 109 A CA -0.371 51.674 52.037 0.013 0.000 0.691 109 A CB 1.720 20.751 19.000 0.052 0.000 1.291 109 A HN -0.125 nan 8.150 nan 0.000 0.404 110 V N 1.849 121.782 119.914 0.032 0.000 2.432 110 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 110 V C -0.133 176.030 176.094 0.116 0.000 1.043 110 V CA -0.144 62.208 62.300 0.088 0.000 0.925 110 V CB 0.942 32.846 31.823 0.135 0.000 0.985 110 V HN 0.884 nan 8.190 nan 0.000 0.466 111 E N 3.492 123.795 120.200 0.172 0.000 2.187 111 E HA 0.810 5.160 4.350 -0.000 0.000 0.268 111 E C -0.545 176.209 176.600 0.257 0.000 0.896 111 E CA -0.642 55.895 56.400 0.229 0.000 0.766 111 E CB 2.345 32.255 29.700 0.349 0.000 1.142 111 E HN 0.794 nan 8.360 nan 0.000 0.408 112 A N 3.073 126.004 122.820 0.185 0.000 2.549 112 A HA 0.552 4.872 4.320 -0.000 0.000 0.297 112 A C -1.059 176.569 177.584 0.073 0.000 1.061 112 A CA -0.729 51.402 52.037 0.155 0.000 0.690 112 A CB 0.927 19.998 19.000 0.118 0.000 1.287 112 A HN 0.560 nan 8.150 nan 0.000 0.402 113 L N 1.177 122.415 121.223 0.025 0.000 2.418 113 L HA 0.590 4.929 4.340 -0.000 0.000 0.265 113 L C 0.563 177.437 176.870 0.007 0.000 1.143 113 L CA -0.043 54.783 54.840 -0.022 0.000 0.809 113 L CB 1.508 43.515 42.059 -0.086 0.000 1.124 113 L HN 0.720 nan 8.230 nan 0.000 0.456 114 S N 1.213 116.922 115.700 0.015 0.000 2.627 114 S HA 0.541 5.011 4.470 -0.000 0.000 0.283 114 S C -1.211 173.387 174.600 -0.004 0.000 1.127 114 S CA -0.598 57.621 58.200 0.032 0.000 0.863 114 S CB 2.037 65.298 63.200 0.102 0.000 1.121 114 S HN 0.357 nan 8.310 nan 0.000 0.479 115 L N 2.663 123.874 121.223 -0.021 0.000 2.281 115 L HA 0.567 4.907 4.340 -0.000 0.000 0.285 115 L C -1.228 175.659 176.870 0.029 0.000 1.074 115 L CA 0.210 55.015 54.840 -0.058 0.000 0.817 115 L CB -0.207 41.783 42.059 -0.115 0.000 1.168 115 L HN 0.526 nan 8.230 nan 0.000 0.434 116 I N 6.740 127.281 120.570 -0.049 0.000 2.354 116 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 116 I C -0.893 175.192 176.117 -0.052 0.000 0.989 116 I CA -0.780 60.468 61.300 -0.085 0.000 1.188 116 I CB 0.999 38.794 38.000 -0.341 0.000 1.342 116 I HN 0.621 nan 8.210 nan 0.000 0.457 117 Y N 4.300 124.615 120.300 0.026 0.000 2.576 117 Y HA 0.505 5.055 4.550 -0.000 0.000 0.346 117 Y C -0.680 175.472 175.900 0.420 0.000 1.018 117 Y CA -1.699 56.537 58.100 0.226 0.000 1.050 117 Y CB 0.777 39.290 38.460 0.089 0.000 1.280 117 Y HN 0.431 nan 8.280 nan 0.000 0.474 118 N N 2.589 121.531 118.700 0.404 0.000 2.406 118 N HA 0.121 4.861 4.740 -0.000 0.000 0.251 118 N C 0.280 175.839 175.510 0.081 0.000 1.069 118 N CA 0.048 53.165 53.050 0.112 0.000 0.947 118 N CB 0.962 39.427 38.487 -0.037 0.000 1.111 118 N HN 0.890 nan 8.380 nan 0.000 0.497 119 K N 2.105 122.463 120.400 -0.070 0.000 2.103 119 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 119 K C 0.555 177.182 176.600 0.046 0.000 1.048 119 K CA 1.300 57.590 56.287 0.004 0.000 0.930 119 K CB 0.256 32.700 32.500 -0.093 0.000 0.716 119 K HN 0.525 nan 8.250 nan 0.000 0.444 120 D N 0.924 121.326 120.400 0.004 0.000 2.117 120 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 120 D C 1.963 178.274 176.300 0.019 0.000 0.987 120 D CA 1.049 55.050 54.000 0.002 0.000 0.829 120 D CB -0.129 40.658 40.800 -0.021 0.000 0.961 120 D HN 0.145 nan 8.370 nan 0.000 0.460 121 L N -0.498 120.741 121.223 0.026 0.000 2.131 121 L HA 0.040 4.380 4.340 -0.000 0.000 0.206 121 L C 0.840 177.749 176.870 0.066 0.000 1.087 121 L CA 0.637 55.498 54.840 0.035 0.000 0.767 121 L CB 0.105 42.181 42.059 0.027 0.000 0.917 121 L HN -0.082 nan 8.230 nan 0.000 0.441 122 L N -0.071 121.225 121.223 0.123 0.000 2.454 122 L HA 0.243 4.583 4.340 -0.000 0.000 0.258 122 L C -1.929 175.056 176.870 0.192 0.000 1.025 122 L CA -1.285 53.635 54.840 0.134 0.000 0.901 122 L CB 1.889 44.035 42.059 0.145 0.000 1.210 122 L HN -0.209 nan 8.230 nan 0.000 0.457 123 P HA -0.047 nan 4.420 nan 0.000 0.222 123 P C -0.192 177.159 177.300 0.085 0.000 1.147 123 P CA 1.111 64.281 63.100 0.118 0.000 0.790 123 P CB 0.265 31.996 31.700 0.052 0.000 0.780 124 N N -0.150 118.545 118.700 -0.009 0.000 2.664 124 N HA 0.189 4.929 4.740 -0.000 0.000 0.257 124 N C -2.687 172.693 175.510 -0.216 0.000 1.108 124 N CA -1.241 51.741 53.050 -0.114 0.000 0.822 124 N CB 1.195 39.638 38.487 -0.073 0.000 1.199 124 N HN 0.111 nan 8.380 nan 0.000 0.529 125 P HA 0.120 nan 4.420 nan 0.000 0.267 125 P C -2.442 174.678 177.300 -0.299 0.000 1.200 125 P CA -0.561 62.250 63.100 -0.482 0.000 0.772 125 P CB 0.015 31.149 31.700 -0.944 0.000 0.855 126 P HA 0.071 nan 4.420 nan 0.000 0.269 126 P C 0.439 177.622 177.300 -0.195 0.000 1.215 126 P CA -0.055 62.939 63.100 -0.177 0.000 0.780 126 P CB 0.883 32.489 31.700 -0.157 0.000 0.898 127 K N 0.110 120.424 120.400 -0.144 0.000 2.284 127 K HA 0.088 4.408 4.320 -0.000 0.000 0.198 127 K C 1.183 177.716 176.600 -0.112 0.000 1.048 127 K CA 0.907 57.118 56.287 -0.127 0.000 0.987 127 K CB -0.214 32.232 32.500 -0.090 0.000 0.800 127 K HN 0.688 nan 8.250 nan 0.000 0.486 128 T N -3.984 110.513 114.554 -0.095 0.000 2.932 128 T HA 0.303 4.653 4.350 -0.000 0.000 0.289 128 T C 0.580 175.251 174.700 -0.049 0.000 1.039 128 T CA -0.834 61.242 62.100 -0.040 0.000 1.024 128 T CB 1.159 70.027 68.868 0.000 0.000 1.090 128 T HN 0.117 nan 8.240 nan 0.000 0.496 129 W N 0.531 121.799 121.300 -0.053 0.000 2.418 129 W HA 0.135 4.795 4.660 -0.000 0.000 0.292 129 W C 2.247 178.801 176.519 0.057 0.000 1.213 129 W CA 0.710 58.033 57.345 -0.036 0.000 1.283 129 W CB -0.199 29.105 29.460 -0.259 0.000 1.119 129 W HN 0.828 nan 8.180 nan 0.000 0.542 130 E N 0.340 120.646 120.200 0.176 0.000 2.171 130 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 130 E C 1.811 178.543 176.600 0.220 0.000 0.997 130 E CA 1.890 58.428 56.400 0.231 0.000 0.810 130 E CB -0.489 29.271 29.700 0.100 0.000 0.738 130 E HN 0.528 nan 8.360 nan 0.000 0.467 131 E N 0.338 120.609 120.200 0.117 0.000 2.478 131 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 131 E C 1.730 178.354 176.600 0.039 0.000 1.045 131 E CA 0.185 56.621 56.400 0.059 0.000 0.868 131 E CB -0.116 29.589 29.700 0.009 0.000 0.885 131 E HN 0.282 nan 8.360 nan 0.000 0.505 132 I N 1.593 122.209 120.570 0.077 0.000 2.226 132 I HA -0.144 4.025 4.170 -0.000 0.000 0.245 132 I C -0.535 175.541 176.117 -0.068 0.000 1.100 132 I CA 0.858 62.171 61.300 0.021 0.000 1.374 132 I CB -1.204 36.836 38.000 0.068 0.000 1.057 132 I HN 0.113 nan 8.210 nan 0.000 0.413 133 P HA -0.193 nan 4.420 nan 0.000 0.215 133 P C 1.563 178.683 177.300 -0.301 0.000 1.157 133 P CA 1.923 64.707 63.100 -0.527 0.000 0.868 133 P CB -0.012 31.473 31.700 -0.359 0.000 0.788 134 A N -0.793 121.973 122.820 -0.090 0.000 1.902 134 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 134 A C 2.154 179.731 177.584 -0.012 0.000 1.181 134 A CA 1.488 53.515 52.037 -0.017 0.000 0.623 134 A CB -1.700 17.305 19.000 0.009 0.000 0.818 134 A HN 0.159 nan 8.150 nan 0.000 0.443 135 L N 0.205 121.413 121.223 -0.025 0.000 2.083 135 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 135 L C 1.903 178.776 176.870 0.005 0.000 1.083 135 L CA 2.667 57.501 54.840 -0.010 0.000 0.752 135 L CB -0.582 41.466 42.059 -0.019 0.000 0.899 135 L HN 0.491 nan 8.230 nan 0.000 0.433 136 D N -0.803 119.591 120.400 -0.009 0.000 2.117 136 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 136 D C 2.125 178.477 176.300 0.086 0.000 0.987 136 D CA 1.458 55.488 54.000 0.050 0.000 0.829 136 D CB 0.082 40.930 40.800 0.080 0.000 0.961 136 D HN 0.309 nan 8.370 nan 0.000 0.460 137 K N -0.057 120.398 120.400 0.091 0.000 2.009 137 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 137 K C 2.209 178.842 176.600 0.056 0.000 1.049 137 K CA 1.633 57.977 56.287 0.095 0.000 0.929 137 K CB -0.259 32.298 32.500 0.095 0.000 0.714 137 K HN 0.433 nan 8.250 nan 0.000 0.440 138 E N 1.225 121.449 120.200 0.040 0.000 2.204 138 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 138 E C 1.777 178.393 176.600 0.027 0.000 0.989 138 E CA 0.900 57.317 56.400 0.028 0.000 0.824 138 E CB -0.319 29.392 29.700 0.019 0.000 0.756 138 E HN 0.243 nan 8.360 nan 0.000 0.477 139 L N 0.419 121.661 121.223 0.032 0.000 2.465 139 L HA -0.040 4.300 4.340 -0.000 0.000 0.224 139 L C 2.134 179.022 176.870 0.030 0.000 1.145 139 L CA 0.390 55.248 54.840 0.031 0.000 0.834 139 L CB -0.176 41.905 42.059 0.037 0.000 0.944 139 L HN 0.050 nan 8.230 nan 0.000 0.451 140 K N 0.457 120.878 120.400 0.035 0.000 2.147 140 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 140 K C 2.153 178.765 176.600 0.020 0.000 1.049 140 K CA 1.342 57.647 56.287 0.030 0.000 0.936 140 K CB -0.428 32.092 32.500 0.033 0.000 0.722 140 K HN 0.272 nan 8.250 nan 0.000 0.446 141 A N 1.584 124.415 122.820 0.019 0.000 2.076 141 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 141 A C 1.704 179.294 177.584 0.010 0.000 1.160 141 A CA 1.506 53.551 52.037 0.013 0.000 0.653 141 A CB -0.205 18.803 19.000 0.012 0.000 0.801 141 A HN 0.301 nan 8.150 nan 0.000 0.455 142 K N -1.696 118.710 120.400 0.011 0.000 2.358 142 K HA 0.299 4.619 4.320 -0.000 0.000 0.197 142 K C 0.782 177.385 176.600 0.005 0.000 1.025 142 K CA 0.380 56.671 56.287 0.006 0.000 1.104 142 K CB 0.289 32.792 32.500 0.006 0.000 0.855 142 K HN 0.577 nan 8.250 nan 0.000 0.531 143 G N 2.534 111.339 108.800 0.008 0.000 2.198 143 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 143 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 143 G C -0.345 174.561 174.900 0.009 0.000 1.042 143 G CA 0.257 45.361 45.100 0.007 0.000 0.791 143 G HN 0.076 nan 8.290 nan 0.000 0.502 144 K N -0.322 120.088 120.400 0.016 0.000 2.395 144 K HA 0.812 5.132 4.320 -0.000 0.000 0.245 144 K C 0.267 176.891 176.600 0.039 0.000 1.017 144 K CA -0.151 56.149 56.287 0.022 0.000 0.852 144 K CB 1.741 34.251 32.500 0.017 0.000 1.311 144 K HN 0.630 nan 8.250 nan 0.000 0.452 145 S N -1.308 114.422 115.700 0.050 0.000 2.621 145 S HA 0.634 5.104 4.470 -0.000 0.000 0.302 145 S C 0.755 175.403 174.600 0.081 0.000 1.093 145 S CA -0.304 57.940 58.200 0.072 0.000 1.017 145 S CB 1.813 65.058 63.200 0.076 0.000 1.077 145 S HN 0.583 nan 8.310 nan 0.000 0.517 146 A N 0.518 123.390 122.820 0.088 0.000 1.874 146 A HA 0.462 4.782 4.320 -0.000 0.000 0.214 146 A C 0.505 178.150 177.584 0.103 0.000 1.189 146 A CA 0.846 52.929 52.037 0.078 0.000 0.615 146 A CB -0.578 18.450 19.000 0.046 0.000 0.830 146 A HN 0.989 nan 8.150 nan 0.000 0.443 147 L N -1.422 119.879 121.223 0.129 0.000 2.472 147 L HA 0.730 5.070 4.340 -0.000 0.000 0.260 147 L C -1.354 175.647 176.870 0.219 0.000 0.963 147 L CA -0.208 54.735 54.840 0.172 0.000 0.829 147 L CB 1.898 44.053 42.059 0.159 0.000 1.348 147 L HN 0.297 nan 8.230 nan 0.000 0.408 148 M N 5.701 125.449 119.600 0.248 0.000 2.277 148 M HA 0.568 5.048 4.480 -0.000 0.000 0.282 148 M C -1.647 174.814 176.300 0.268 0.000 1.074 148 M CA -0.357 55.063 55.300 0.200 0.000 0.954 148 M CB 2.014 34.683 32.600 0.114 0.000 1.672 148 M HN 0.602 nan 8.290 nan 0.000 0.471 149 F N 0.303 120.251 119.950 -0.004 0.000 2.711 149 F HA 0.594 5.121 4.527 -0.000 0.000 0.313 149 F C -0.767 174.957 175.800 -0.126 0.000 1.141 149 F CA -1.334 56.620 58.000 -0.078 0.000 0.941 149 F CB 0.760 39.771 39.000 0.019 0.000 1.349 149 F HN 0.448 nan 8.300 nan 0.000 0.464 150 N N 1.531 120.062 118.700 -0.282 0.000 2.414 150 N HA 0.121 4.861 4.740 -0.000 0.000 0.268 150 N C 0.049 175.394 175.510 -0.275 0.000 1.286 150 N CA 0.225 53.044 53.050 -0.385 0.000 0.896 150 N CB 0.443 38.470 38.487 -0.768 0.000 1.093 150 N HN 0.800 nan 8.380 nan 0.000 0.480 151 L N 2.308 123.381 121.223 -0.251 0.000 2.693 151 L HA 0.134 4.474 4.340 -0.000 0.000 0.235 151 L C 1.360 178.225 176.870 -0.008 0.000 1.127 151 L CA -0.014 54.723 54.840 -0.171 0.000 0.914 151 L CB 0.163 42.072 42.059 -0.249 0.000 1.193 151 L HN 0.452 nan 8.230 nan 0.000 0.502 152 Q N -0.097 119.716 119.800 0.021 0.000 2.354 152 Q HA 0.130 4.470 4.340 -0.000 0.000 0.203 152 Q C 0.257 176.341 176.000 0.140 0.000 0.933 152 Q CA 0.662 56.504 55.803 0.064 0.000 0.901 152 Q CB 0.511 29.277 28.738 0.047 0.000 1.007 152 Q HN 0.293 nan 8.270 nan 0.000 0.495 153 E N 1.971 122.320 120.200 0.248 0.000 2.113 153 E HA 0.149 4.499 4.350 -0.000 0.000 0.273 153 E C -1.733 175.135 176.600 0.447 0.000 0.924 153 E CA -2.025 54.584 56.400 0.348 0.000 0.764 153 E CB 1.828 31.833 29.700 0.508 0.000 1.104 153 E HN -0.062 nan 8.360 nan 0.000 0.406 154 P HA -0.220 nan 4.420 nan 0.000 0.218 154 P C 1.370 179.016 177.300 0.577 0.000 1.146 154 P CA 1.018 64.386 63.100 0.448 0.000 0.813 154 P CB 0.138 32.100 31.700 0.436 0.000 0.778 155 Y N 0.668 121.082 120.300 0.190 0.000 2.139 155 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 155 Y C 2.040 178.058 175.900 0.196 0.000 1.179 155 Y CA 1.755 59.890 58.100 0.059 0.000 1.161 155 Y CB -1.182 37.078 38.460 -0.334 0.000 0.970 155 Y HN -0.205 nan 8.280 nan 0.000 0.511 156 F N -0.762 119.432 119.950 0.407 0.000 2.293 156 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 156 F C 2.540 178.598 175.800 0.429 0.000 1.089 156 F CA 1.527 59.756 58.000 0.381 0.000 1.377 156 F CB -0.829 38.510 39.000 0.564 0.000 1.051 156 F HN 0.098 nan 8.300 nan 0.000 0.511 157 T N -3.490 111.441 114.554 0.628 0.000 3.051 157 T HA -0.156 4.194 4.350 -0.000 0.000 0.255 157 T C 1.876 176.765 174.700 0.315 0.000 1.085 157 T CA 0.037 62.422 62.100 0.475 0.000 1.109 157 T CB -0.773 68.319 68.868 0.374 0.000 0.921 157 T HN 0.508 nan 8.240 nan 0.000 0.488 158 W N 2.903 124.330 121.300 0.211 0.000 2.325 158 W HA -0.087 4.573 4.660 -0.000 0.000 0.299 158 W C -1.685 174.858 176.519 0.040 0.000 1.215 158 W CA 1.102 58.544 57.345 0.162 0.000 1.244 158 W CB -1.059 28.605 29.460 0.340 0.000 1.140 158 W HN 0.303 nan 8.180 nan 0.000 0.523 159 P HA -0.219 nan 4.420 nan 0.000 0.216 159 P C 1.747 178.937 177.300 -0.183 0.000 1.150 159 P CA 1.625 64.686 63.100 -0.066 0.000 0.837 159 P CB -0.420 31.308 31.700 0.046 0.000 0.786 160 L N -1.044 120.039 121.223 -0.234 0.000 2.095 160 L HA -0.016 4.324 4.340 -0.000 0.000 0.204 160 L C 2.125 178.700 176.870 -0.491 0.000 1.080 160 L CA 1.539 56.082 54.840 -0.494 0.000 0.759 160 L CB -1.135 40.425 42.059 -0.832 0.000 0.914 160 L HN -0.140 nan 8.230 nan 0.000 0.439 161 I N -0.064 120.235 120.570 -0.452 0.000 2.286 161 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 161 I C 2.311 178.063 176.117 -0.608 0.000 1.115 161 I CA 1.281 62.289 61.300 -0.488 0.000 1.392 161 I CB -0.486 37.241 38.000 -0.455 0.000 1.065 161 I HN 0.356 nan 8.210 nan 0.000 0.418 162 A N 0.234 122.556 122.820 -0.829 0.000 2.218 162 A HA 0.253 4.573 4.320 -0.000 0.000 0.209 162 A C 2.411 179.806 177.584 -0.314 0.000 1.168 162 A CA 0.901 52.527 52.037 -0.684 0.000 0.804 162 A CB -0.410 18.050 19.000 -0.900 0.000 0.834 162 A HN 0.373 nan 8.150 nan 0.000 0.482 163 A N 0.444 123.128 122.820 -0.227 0.000 1.865 163 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 163 A C 1.744 179.320 177.584 -0.013 0.000 1.191 163 A CA 2.028 54.028 52.037 -0.063 0.000 0.623 163 A CB -0.500 18.519 19.000 0.032 0.000 0.826 163 A HN 0.440 nan 8.150 nan 0.000 0.444 164 D N -2.701 117.720 120.400 0.034 0.000 2.328 164 D HA 0.317 4.957 4.640 -0.000 0.000 0.226 164 D C 0.981 177.260 176.300 -0.035 0.000 1.066 164 D CA 1.168 55.168 54.000 -0.001 0.000 0.861 164 D CB 0.084 40.918 40.800 0.057 0.000 0.912 164 D HN 0.506 nan 8.370 nan 0.000 0.521 165 G N -1.341 107.427 108.800 -0.055 0.000 2.485 165 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.181 165 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.181 165 G C 0.729 175.608 174.900 -0.034 0.000 0.999 165 G CA -0.222 44.867 45.100 -0.019 0.000 0.721 165 G HN 0.506 nan 8.290 nan 0.000 0.486 166 G N 0.271 108.964 108.800 -0.178 0.000 2.554 166 G HA2 0.638 4.598 3.960 -0.000 0.000 0.238 166 G HA3 0.638 4.598 3.960 -0.000 0.000 0.238 166 G C -0.263 174.532 174.900 -0.176 0.000 1.259 166 G CA 0.749 45.673 45.100 -0.292 0.000 0.843 166 G HN 1.622 nan 8.290 nan 0.000 0.582 167 Y N -2.215 118.066 120.300 -0.031 0.000 2.677 167 Y HA 0.709 5.259 4.550 -0.000 0.000 0.334 167 Y C 0.364 176.395 175.900 0.219 0.000 1.196 167 Y CA -0.884 57.298 58.100 0.136 0.000 1.059 167 Y CB 0.457 38.900 38.460 -0.028 0.000 1.315 167 Y HN 0.764 nan 8.280 nan 0.000 0.455 168 A N 1.124 124.108 122.820 0.274 0.000 3.129 168 A HA 0.512 4.832 4.320 -0.000 0.000 0.200 168 A C -0.589 176.764 177.584 -0.386 0.000 1.924 168 A CA 0.292 52.002 52.037 -0.544 0.000 0.781 168 A CB -0.461 17.669 19.000 -1.450 0.000 1.283 168 A HN 0.552 nan 8.150 nan 0.000 0.467 169 F N 0.484 120.422 119.950 -0.021 0.000 2.332 169 F HA 0.465 4.992 4.527 -0.000 0.000 0.368 169 F C 0.241 176.073 175.800 0.052 0.000 1.110 169 F CA -1.122 56.906 58.000 0.046 0.000 1.087 169 F CB 0.995 39.980 39.000 -0.025 0.000 1.235 169 F HN 0.109 nan 8.300 nan 0.000 0.470 170 K N 5.579 126.038 120.400 0.097 0.000 2.264 170 K HA -0.053 4.267 4.320 -0.000 0.000 0.262 170 K C -0.517 176.037 176.600 -0.078 0.000 1.247 170 K CA 0.829 56.930 56.287 -0.310 0.000 1.248 170 K CB -1.205 30.991 32.500 -0.507 0.000 0.825 170 K HN 0.572 nan 8.250 nan 0.000 0.468 178 I N 1.488 122.060 120.570 0.002 0.000 2.567 178 I HA 0.015 4.184 4.170 -0.000 0.000 0.257 178 I C 1.416 177.626 176.117 0.155 0.000 1.184 178 I CA 1.115 62.395 61.300 -0.035 0.000 1.451 178 I CB -0.154 37.701 38.000 -0.241 0.000 1.089 178 I HN 0.178 nan 8.210 nan 0.000 0.441 179 K N 0.407 120.877 120.400 0.116 0.000 2.487 179 K HA 0.057 4.377 4.320 -0.000 0.000 0.192 179 K C -0.061 176.627 176.600 0.146 0.000 1.027 179 K CA 0.329 56.686 56.287 0.116 0.000 1.054 179 K CB -0.147 32.396 32.500 0.073 0.000 0.824 179 K HN 0.323 nan 8.250 nan 0.000 0.510 180 D N 0.995 121.517 120.400 0.204 0.000 2.378 180 D HA 0.110 4.750 4.640 -0.000 0.000 0.265 180 D C -1.446 175.062 176.300 0.346 0.000 1.229 180 D CA -0.415 53.722 54.000 0.229 0.000 0.914 180 D CB 0.916 41.810 40.800 0.155 0.000 1.140 180 D HN -0.284 nan 8.370 nan 0.000 0.516 181 V N 2.451 122.509 119.914 0.240 0.000 2.370 181 V HA 0.684 4.804 4.120 -0.000 0.000 0.283 181 V C 1.160 177.170 176.094 -0.141 0.000 1.023 181 V CA -0.610 61.743 62.300 0.090 0.000 0.857 181 V CB 1.791 33.649 31.823 0.059 0.000 0.985 181 V HN 0.609 nan 8.190 nan 0.000 0.443 182 G N 2.710 111.170 108.800 -0.568 0.000 4.433 182 G HA2 0.318 4.277 3.960 -0.000 0.000 0.304 182 G HA3 0.318 4.277 3.960 -0.000 0.000 0.304 182 G C 0.711 175.307 174.900 -0.507 0.000 1.254 182 G CA 0.389 44.869 45.100 -1.034 0.000 0.999 182 G HN 0.791 nan 8.290 nan 0.000 0.576 183 V N -2.892 116.923 119.914 -0.165 0.000 3.541 183 V HA 0.209 4.329 4.120 -0.000 0.000 0.267 183 V C 0.924 177.007 176.094 -0.018 0.000 1.213 183 V CA 1.435 63.762 62.300 0.044 0.000 1.149 183 V CB 0.575 32.503 31.823 0.174 0.000 0.822 183 V HN 0.210 nan 8.190 nan 0.000 0.462 184 D N 1.127 121.481 120.400 -0.077 0.000 2.599 184 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 184 D C 0.422 176.678 176.300 -0.075 0.000 1.313 184 D CA -0.234 53.734 54.000 -0.054 0.000 0.815 184 D CB -0.121 40.662 40.800 -0.027 0.000 1.077 184 D HN 0.731 nan 8.370 nan 0.000 0.492 185 N N -0.453 118.173 118.700 -0.123 0.000 2.418 185 N HA 0.353 5.093 4.740 -0.000 0.000 0.283 185 N C 1.405 176.872 175.510 -0.072 0.000 1.267 185 N CA -0.008 52.979 53.050 -0.104 0.000 0.975 185 N CB 0.096 38.494 38.487 -0.149 0.000 1.167 185 N HN -0.126 nan 8.380 nan 0.000 0.581 186 A N -0.582 122.209 122.820 -0.050 0.000 1.883 186 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 186 A C 2.068 179.636 177.584 -0.026 0.000 1.186 186 A CA 2.108 54.127 52.037 -0.029 0.000 0.624 186 A CB -1.814 17.173 19.000 -0.022 0.000 0.822 186 A HN 0.797 nan 8.150 nan 0.000 0.444 187 G N -0.589 108.186 108.800 -0.042 0.000 2.440 187 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.218 187 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.218 187 G C 1.753 176.620 174.900 -0.056 0.000 1.154 187 G CA 1.596 46.675 45.100 -0.035 0.000 0.767 187 G HN 0.851 nan 8.290 nan 0.000 0.552 188 A N 0.754 123.506 122.820 -0.113 0.000 1.933 188 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 188 A C 2.316 179.852 177.584 -0.080 0.000 1.175 188 A CA 1.958 53.910 52.037 -0.142 0.000 0.628 188 A CB -0.317 18.601 19.000 -0.136 0.000 0.814 188 A HN 0.400 nan 8.150 nan 0.000 0.444 189 K N -0.218 120.157 120.400 -0.042 0.000 2.097 189 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 189 K C 2.314 178.925 176.600 0.019 0.000 1.050 189 K CA 0.983 57.261 56.287 -0.014 0.000 0.938 189 K CB -0.303 32.194 32.500 -0.006 0.000 0.718 189 K HN 0.432 nan 8.250 nan 0.000 0.442 190 A N 1.462 124.320 122.820 0.063 0.000 1.845 190 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 190 A C 2.458 180.128 177.584 0.143 0.000 1.195 190 A CA 1.972 54.126 52.037 0.196 0.000 0.616 190 A CB -1.444 17.722 19.000 0.277 0.000 0.832 190 A HN 0.400 nan 8.150 nan 0.000 0.443 191 G N -0.178 108.606 108.800 -0.026 0.000 2.514 191 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 191 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 191 G C 1.508 176.195 174.900 -0.356 0.000 1.198 191 G CA 1.379 46.185 45.100 -0.490 0.000 0.780 191 G HN 0.492 nan 8.290 nan 0.000 0.565 192 L N 0.854 121.970 121.223 -0.178 0.000 2.083 192 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 192 L C 2.943 179.771 176.870 -0.070 0.000 1.083 192 L CA 2.527 57.304 54.840 -0.106 0.000 0.752 192 L CB -0.953 41.074 42.059 -0.052 0.000 0.899 192 L HN 0.212 nan 8.230 nan 0.000 0.433 193 T N -0.786 113.750 114.554 -0.029 0.000 2.788 193 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 193 T C 1.618 176.332 174.700 0.022 0.000 1.044 193 T CA 1.700 63.808 62.100 0.013 0.000 1.139 193 T CB -0.489 68.415 68.868 0.061 0.000 0.867 193 T HN 0.360 nan 8.240 nan 0.000 0.454 194 F N 1.601 121.458 119.950 -0.155 0.000 2.102 194 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 194 F C 1.966 177.684 175.800 -0.136 0.000 1.105 194 F CA 0.742 58.645 58.000 -0.162 0.000 1.239 194 F CB -0.593 38.139 39.000 -0.446 0.000 0.991 194 F HN 0.042 nan 8.300 nan 0.000 0.474 195 L N -0.030 121.107 121.223 -0.143 0.000 2.012 195 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 195 L C 2.230 179.026 176.870 -0.123 0.000 1.073 195 L CA 1.799 56.560 54.840 -0.133 0.000 0.748 195 L CB -1.049 40.965 42.059 -0.075 0.000 0.891 195 L HN 0.047 nan 8.230 nan 0.000 0.431 196 V N -0.140 119.718 119.914 -0.093 0.000 2.490 196 V HA -0.267 3.852 4.120 -0.000 0.000 0.250 196 V C 2.236 178.279 176.094 -0.084 0.000 1.061 196 V CA 1.831 64.090 62.300 -0.070 0.000 1.064 196 V CB -0.894 30.902 31.823 -0.044 0.000 0.670 196 V HN 0.464 nan 8.190 nan 0.000 0.461 197 D N 0.097 120.424 120.400 -0.120 0.000 2.144 197 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 197 D C 2.164 178.387 176.300 -0.128 0.000 0.978 197 D CA 1.010 54.940 54.000 -0.117 0.000 0.833 197 D CB -0.160 40.563 40.800 -0.127 0.000 0.961 197 D HN 0.340 nan 8.370 nan 0.000 0.470 198 L N 0.403 121.499 121.223 -0.212 0.000 2.079 198 L HA -0.147 4.192 4.340 -0.000 0.000 0.210 198 L C 2.435 179.299 176.870 -0.010 0.000 1.081 198 L CA 0.757 55.546 54.840 -0.085 0.000 0.752 198 L CB -0.238 41.754 42.059 -0.111 0.000 0.896 198 L HN 0.045 nan 8.230 nan 0.000 0.433 199 I N -0.499 120.041 120.570 -0.049 0.000 2.233 199 I HA -0.244 3.925 4.170 -0.000 0.000 0.243 199 I C 2.478 178.559 176.117 -0.060 0.000 1.093 199 I CA 1.149 62.422 61.300 -0.046 0.000 1.380 199 I CB -0.223 37.748 38.000 -0.049 0.000 1.067 199 I HN 0.149 nan 8.210 nan 0.000 0.413 200 K N 0.906 121.270 120.400 -0.059 0.000 2.103 200 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 200 K C 1.299 177.851 176.600 -0.080 0.000 1.048 200 K CA 1.590 57.843 56.287 -0.058 0.000 0.930 200 K CB -0.327 32.147 32.500 -0.044 0.000 0.716 200 K HN 0.417 nan 8.250 nan 0.000 0.444 201 N N 0.519 119.158 118.700 -0.102 0.000 2.370 201 N HA -0.004 4.735 4.740 -0.000 0.000 0.198 201 N C -0.641 174.650 175.510 -0.365 0.000 1.156 201 N CA -0.069 52.869 53.050 -0.186 0.000 0.839 201 N CB 0.415 38.827 38.487 -0.125 0.000 0.989 201 N HN -0.021 nan 8.380 nan 0.000 0.468 202 K N -0.303 119.957 120.400 -0.233 0.000 3.281 202 K HA -0.203 4.117 4.320 -0.000 0.000 0.295 202 K C -0.245 176.226 176.600 -0.215 0.000 1.233 202 K CA 0.659 56.824 56.287 -0.203 0.000 0.866 202 K CB -2.240 30.151 32.500 -0.181 0.000 1.265 202 K HN 0.546 nan 8.250 nan 0.000 0.482 203 H N -1.061 118.001 119.070 -0.015 0.000 2.544 203 H HA 0.280 4.836 4.556 -0.000 0.000 0.269 203 H C 1.000 176.338 175.328 0.017 0.000 0.970 203 H CA 0.682 56.733 56.048 0.005 0.000 1.219 203 H CB 0.405 30.170 29.762 0.005 0.000 1.421 203 H HN 0.248 nan 8.280 nan 0.000 0.555 204 M N 0.184 119.835 119.600 0.086 0.000 2.644 204 M HA 0.248 4.728 4.480 -0.000 0.000 0.273 204 M C -0.999 175.295 176.300 -0.010 0.000 1.253 204 M CA -0.756 54.570 55.300 0.043 0.000 0.852 204 M CB 2.628 35.255 32.600 0.046 0.000 1.708 204 M HN -0.137 nan 8.290 nan 0.000 0.471 205 N N 0.424 119.106 118.700 -0.032 0.000 2.372 205 N HA 0.448 5.188 4.740 -0.000 0.000 0.291 205 N C 0.236 175.707 175.510 -0.065 0.000 1.024 205 N CA -0.190 52.835 53.050 -0.042 0.000 0.873 205 N CB 1.983 40.450 38.487 -0.034 0.000 1.206 205 N HN 0.822 nan 8.380 nan 0.000 0.486 206 A N 1.227 124.013 122.820 -0.057 0.000 2.070 206 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 206 A C 1.401 178.950 177.584 -0.060 0.000 1.159 206 A CA 1.371 53.371 52.037 -0.062 0.000 0.656 206 A CB -0.257 18.716 19.000 -0.044 0.000 0.800 206 A HN 0.773 nan 8.150 nan 0.000 0.453 207 D N -0.895 119.475 120.400 -0.049 0.000 2.347 207 D HA -0.035 4.605 4.640 -0.000 0.000 0.213 207 D C -0.002 176.268 176.300 -0.048 0.000 0.985 207 D CA 0.525 54.501 54.000 -0.039 0.000 0.879 207 D CB -0.854 39.930 40.800 -0.026 0.000 0.919 207 D HN 0.191 nan 8.370 nan 0.000 0.526 208 T N 2.647 117.157 114.554 -0.074 0.000 2.871 208 T HA 0.139 4.489 4.350 -0.000 0.000 0.296 208 T C 0.091 174.731 174.700 -0.100 0.000 0.998 208 T CA 0.229 62.275 62.100 -0.089 0.000 1.162 208 T CB 0.786 69.577 68.868 -0.128 0.000 0.947 208 T HN 0.401 nan 8.240 nan 0.000 0.536 209 D N 1.583 121.945 120.400 -0.063 0.000 2.712 209 D HA 0.150 4.790 4.640 -0.000 0.000 0.252 209 D C 1.013 177.290 176.300 -0.038 0.000 1.123 209 D CA -0.953 53.025 54.000 -0.036 0.000 1.109 209 D CB 0.038 40.849 40.800 0.019 0.000 1.313 209 D HN 0.328 nan 8.370 nan 0.000 0.629 210 Y N 0.464 120.702 120.300 -0.104 0.000 2.145 210 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 210 Y C 2.458 178.344 175.900 -0.023 0.000 1.145 210 Y CA 2.419 60.462 58.100 -0.095 0.000 1.148 210 Y CB -0.272 38.164 38.460 -0.039 0.000 0.981 210 Y HN 0.301 nan 8.280 nan 0.000 0.507 211 S N 0.461 116.282 115.700 0.202 0.000 2.348 211 S HA -0.204 4.266 4.470 -0.000 0.000 0.221 211 S C 2.050 176.671 174.600 0.035 0.000 1.033 211 S CA 1.771 60.052 58.200 0.136 0.000 1.010 211 S CB -0.584 62.685 63.200 0.115 0.000 0.891 211 S HN 0.464 nan 8.310 nan 0.000 0.442 212 I N 1.838 122.417 120.570 0.014 0.000 2.163 212 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 212 I C 2.731 178.838 176.117 -0.017 0.000 1.085 212 I CA 1.250 62.549 61.300 -0.002 0.000 1.347 212 I CB -0.574 37.420 38.000 -0.010 0.000 1.044 212 I HN 0.270 nan 8.210 nan 0.000 0.408 213 A N 0.292 123.077 122.820 -0.059 0.000 1.877 213 A HA -0.284 4.035 4.320 -0.000 0.000 0.216 213 A C 2.341 179.900 177.584 -0.040 0.000 1.186 213 A CA 2.067 54.070 52.037 -0.056 0.000 0.620 213 A CB -0.739 18.189 19.000 -0.120 0.000 0.822 213 A HN 0.525 nan 8.150 nan 0.000 0.443 214 E N -0.211 119.911 120.200 -0.129 0.000 2.110 214 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 214 E C 2.094 178.715 176.600 0.035 0.000 0.988 214 E CA 1.084 57.440 56.400 -0.074 0.000 0.804 214 E CB -0.250 29.375 29.700 -0.126 0.000 0.745 214 E HN 0.541 nan 8.360 nan 0.000 0.458 215 A N 1.234 124.070 122.820 0.026 0.000 1.873 215 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 215 A C 2.438 180.040 177.584 0.029 0.000 1.186 215 A CA 1.649 53.704 52.037 0.030 0.000 0.616 215 A CB -0.854 18.161 19.000 0.025 0.000 0.823 215 A HN 0.411 nan 8.150 nan 0.000 0.442 216 A N -1.176 121.667 122.820 0.038 0.000 1.917 216 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 216 A C 2.096 179.712 177.584 0.053 0.000 1.182 216 A CA 1.840 53.902 52.037 0.041 0.000 0.633 216 A CB -0.718 18.314 19.000 0.053 0.000 0.819 216 A HN 0.711 nan 8.150 nan 0.000 0.448 217 F N 0.870 120.803 119.950 -0.028 0.000 2.149 217 F HA -0.057 4.470 4.527 -0.000 0.000 0.294 217 F C 2.025 177.801 175.800 -0.039 0.000 1.095 217 F CA 1.785 59.768 58.000 -0.028 0.000 1.276 217 F CB -0.391 38.586 39.000 -0.040 0.000 1.023 217 F HN 0.291 nan 8.300 nan 0.000 0.480 218 N N 0.098 118.819 118.700 0.034 0.000 2.244 218 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 218 N C 1.124 176.561 175.510 -0.122 0.000 1.016 218 N CA 0.822 53.842 53.050 -0.049 0.000 0.866 218 N CB -0.155 38.356 38.487 0.041 0.000 0.980 218 N HN 0.287 nan 8.380 nan 0.000 0.430 219 K N 0.437 120.782 120.400 -0.091 0.000 2.522 219 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 219 K C 0.775 177.302 176.600 -0.121 0.000 1.026 219 K CA 0.070 56.309 56.287 -0.080 0.000 1.119 219 K CB 0.287 32.763 32.500 -0.040 0.000 0.856 219 K HN 0.215 nan 8.250 nan 0.000 0.513 220 G N 2.024 110.690 108.800 -0.224 0.000 2.203 220 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 220 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 220 G C 0.453 175.261 174.900 -0.154 0.000 1.012 220 G CA 0.781 45.730 45.100 -0.250 0.000 0.749 220 G HN 0.536 nan 8.290 nan 0.000 0.512 221 E N -1.062 119.075 120.200 -0.104 0.000 2.318 221 E HA 0.115 4.465 4.350 -0.000 0.000 0.193 221 E C 1.093 177.684 176.600 -0.014 0.000 0.998 221 E CA 0.906 57.280 56.400 -0.044 0.000 0.859 221 E CB 0.395 30.084 29.700 -0.019 0.000 0.812 221 E HN 0.331 nan 8.360 nan 0.000 0.492 222 T N -0.833 113.718 114.554 -0.005 0.000 2.841 222 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 222 T C 0.470 175.240 174.700 0.116 0.000 1.000 222 T CA -0.280 61.868 62.100 0.081 0.000 0.977 222 T CB 1.610 70.569 68.868 0.152 0.000 0.979 222 T HN 0.027 nan 8.240 nan 0.000 0.446 223 A N 4.893 127.796 122.820 0.138 0.000 2.067 223 A HA 0.329 4.649 4.320 -0.000 0.000 0.219 223 A C 0.793 178.607 177.584 0.383 0.000 1.158 223 A CA 0.955 53.104 52.037 0.186 0.000 0.661 223 A CB -0.298 18.779 19.000 0.128 0.000 0.801 223 A HN 0.769 nan 8.150 nan 0.000 0.452 224 M N -2.760 117.061 119.600 0.369 0.000 2.569 224 M HA 0.484 4.964 4.480 -0.000 0.000 0.279 224 M C -0.663 175.717 176.300 0.132 0.000 1.253 224 M CA -0.302 55.155 55.300 0.262 0.000 0.867 224 M CB 2.398 35.056 32.600 0.097 0.000 1.727 224 M HN 0.019 nan 8.290 nan 0.000 0.467 225 T N 0.705 115.169 114.554 -0.149 0.000 2.762 225 T HA 0.794 5.143 4.350 -0.000 0.000 0.301 225 T C -2.082 172.517 174.700 -0.168 0.000 1.299 225 T CA -0.533 61.485 62.100 -0.137 0.000 1.005 225 T CB 1.602 70.285 68.868 -0.310 0.000 1.377 225 T HN 0.593 nan 8.240 nan 0.000 0.504 226 I N 3.226 123.759 120.570 -0.061 0.000 2.466 226 I HA 0.573 4.743 4.170 -0.000 0.000 0.289 226 I C -0.323 175.886 176.117 0.154 0.000 1.026 226 I CA -0.734 60.542 61.300 -0.040 0.000 1.078 226 I CB 1.829 39.713 38.000 -0.194 0.000 1.249 226 I HN 0.493 nan 8.210 nan 0.000 0.429 227 N N 2.672 121.432 118.700 0.100 0.000 3.227 227 N HA 0.470 5.209 4.740 -0.000 0.000 0.241 227 N C -0.964 174.432 175.510 -0.189 0.000 1.480 227 N CA -0.377 52.759 53.050 0.144 0.000 0.886 227 N CB 2.386 40.875 38.487 0.003 0.000 1.406 227 N HN 0.668 nan 8.380 nan 0.000 0.514 228 G N 0.196 108.546 108.800 -0.751 0.000 2.511 228 G HA2 0.453 4.413 3.960 -0.000 0.000 0.316 228 G HA3 0.453 4.413 3.960 -0.000 0.000 0.316 228 G C -1.832 172.040 174.900 -1.713 0.000 1.210 228 G CA -1.124 43.111 45.100 -1.442 0.000 0.969 228 G HN 0.318 nan 8.290 nan 0.000 0.492 229 P HA -0.170 nan 4.420 nan 0.000 0.218 229 P C 1.359 177.826 177.300 -1.388 0.000 1.152 229 P CA 1.949 63.804 63.100 -2.075 0.000 0.857 229 P CB -0.027 30.913 31.700 -1.267 0.000 0.787 230 W N -0.770 120.232 121.300 -0.498 0.000 2.538 230 W HA 0.110 4.770 4.660 -0.000 0.000 0.254 230 W C 1.733 178.173 176.519 -0.132 0.000 1.249 230 W CA 0.778 57.974 57.345 -0.249 0.000 1.253 230 W CB -1.729 27.646 29.460 -0.142 0.000 1.130 230 W HN -0.124 nan 8.180 nan 0.000 0.618 231 A N -0.181 122.342 122.820 -0.496 0.000 2.132 231 A HA 0.094 4.414 4.320 -0.000 0.000 0.213 231 A C 1.554 179.144 177.584 0.009 0.000 1.154 231 A CA 0.593 52.558 52.037 -0.119 0.000 0.753 231 A CB -1.028 17.868 19.000 -0.174 0.000 0.826 231 A HN 0.362 nan 8.150 nan 0.000 0.469 232 W N 1.517 122.733 121.300 -0.140 0.000 2.335 232 W HA -0.210 4.450 4.660 -0.000 0.000 0.311 232 W C 2.812 179.300 176.519 -0.052 0.000 1.213 232 W CA 1.320 58.594 57.345 -0.118 0.000 1.274 232 W CB -1.677 27.799 29.460 0.025 0.000 1.148 232 W HN 0.536 nan 8.180 nan 0.000 0.498 233 S N 1.007 116.850 115.700 0.237 0.000 2.365 233 S HA -0.292 4.178 4.470 -0.000 0.000 0.225 233 S C 1.700 176.361 174.600 0.102 0.000 1.039 233 S CA 1.806 60.101 58.200 0.158 0.000 1.033 233 S CB -1.006 62.261 63.200 0.111 0.000 0.887 233 S HN 0.175 nan 8.310 nan 0.000 0.447 234 N N 1.865 120.614 118.700 0.081 0.000 2.223 234 N HA 0.097 4.837 4.740 -0.000 0.000 0.185 234 N C 1.649 177.177 175.510 0.031 0.000 1.016 234 N CA 1.479 54.565 53.050 0.059 0.000 0.863 234 N CB -0.586 37.947 38.487 0.076 0.000 0.983 234 N HN 0.586 nan 8.380 nan 0.000 0.429 235 I N 0.554 121.110 120.570 -0.023 0.000 2.252 235 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 235 I C 1.407 177.518 176.117 -0.011 0.000 1.102 235 I CA 0.906 62.137 61.300 -0.116 0.000 1.385 235 I CB -0.270 37.406 38.000 -0.540 0.000 1.064 235 I HN 0.025 nan 8.210 nan 0.000 0.414 236 D N 0.898 121.347 120.400 0.081 0.000 2.133 236 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 236 D C 2.182 178.541 176.300 0.098 0.000 0.997 236 D CA 1.881 55.983 54.000 0.171 0.000 0.840 236 D CB -0.394 40.509 40.800 0.172 0.000 0.947 236 D HN 0.305 nan 8.370 nan 0.000 0.452 237 T N 0.533 115.128 114.554 0.068 0.000 2.746 237 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 237 T C 2.107 176.828 174.700 0.035 0.000 1.039 237 T CA 1.792 63.920 62.100 0.047 0.000 1.142 237 T CB -0.325 68.567 68.868 0.040 0.000 0.866 237 T HN 0.242 nan 8.240 nan 0.000 0.444 238 S N 1.034 116.750 115.700 0.027 0.000 2.469 238 S HA -0.126 4.344 4.470 -0.000 0.000 0.238 238 S C 1.068 175.671 174.600 0.006 0.000 0.998 238 S CA 0.893 59.097 58.200 0.007 0.000 0.957 238 S CB -0.349 62.843 63.200 -0.013 0.000 0.764 238 S HN 0.359 nan 8.310 nan 0.000 0.514 239 K N -0.737 119.683 120.400 0.034 0.000 3.500 239 K HA -0.106 4.213 4.320 -0.000 0.000 0.313 239 K C -0.236 176.382 176.600 0.030 0.000 1.338 239 K CA 0.813 57.120 56.287 0.034 0.000 0.963 239 K CB -2.834 29.673 32.500 0.011 0.000 1.267 239 K HN 0.487 nan 8.250 nan 0.000 0.448 240 V N 2.179 122.110 119.914 0.030 0.000 2.585 240 V HA 0.002 4.122 4.120 -0.000 0.000 0.296 240 V C 1.112 177.273 176.094 0.112 0.000 1.035 240 V CA -0.237 62.063 62.300 -0.000 0.000 1.084 240 V CB 0.952 32.704 31.823 -0.118 0.000 0.953 240 V HN 0.219 nan 8.190 nan 0.000 0.483 241 N N 4.882 123.597 118.700 0.025 0.000 2.671 241 N HA 0.129 4.869 4.740 -0.000 0.000 0.274 241 N C -0.614 174.879 175.510 -0.027 0.000 1.188 241 N CA -0.260 52.780 53.050 -0.017 0.000 1.065 241 N CB -0.268 38.185 38.487 -0.056 0.000 1.415 241 N HN 0.606 nan 8.380 nan 0.000 0.511 242 Y N 0.247 120.462 120.300 -0.141 0.000 2.519 242 Y HA 0.893 5.442 4.550 -0.000 0.000 0.324 242 Y C 0.508 176.175 175.900 -0.388 0.000 1.214 242 Y CA -1.499 56.475 58.100 -0.210 0.000 1.260 242 Y CB 0.679 39.141 38.460 0.002 0.000 1.311 242 Y HN 0.173 nan 8.280 nan 0.000 0.505 243 G N -0.013 108.427 108.800 -0.600 0.000 2.619 243 G HA2 0.583 4.543 3.960 -0.000 0.000 0.296 243 G HA3 0.583 4.543 3.960 -0.000 0.000 0.296 243 G C -2.216 172.539 174.900 -0.241 0.000 1.334 243 G CA -1.101 43.629 45.100 -0.616 0.000 0.934 243 G HN 0.682 nan 8.290 nan 0.000 0.476 244 V N 0.438 120.282 119.914 -0.116 0.000 2.444 244 V HA 0.780 4.900 4.120 -0.000 0.000 0.294 244 V C 0.217 176.351 176.094 0.068 0.000 1.022 244 V CA -0.402 61.891 62.300 -0.012 0.000 0.850 244 V CB 1.232 32.948 31.823 -0.179 0.000 0.992 244 V HN 0.973 nan 8.190 nan 0.000 0.426 245 T N 2.874 117.495 114.554 0.111 0.000 2.696 245 T HA 0.601 4.951 4.350 -0.000 0.000 0.291 245 T C -0.649 174.051 174.700 -0.001 0.000 1.095 245 T CA -0.349 61.778 62.100 0.046 0.000 1.026 245 T CB 1.874 70.754 68.868 0.021 0.000 1.390 245 T HN 0.337 nan 8.240 nan 0.000 0.513 246 V N 2.818 122.713 119.914 -0.032 0.000 2.872 246 V HA 0.249 4.369 4.120 -0.000 0.000 0.307 246 V C 0.746 176.797 176.094 -0.072 0.000 1.072 246 V CA -0.218 62.058 62.300 -0.039 0.000 1.148 246 V CB -0.016 31.781 31.823 -0.043 0.000 0.954 246 V HN 0.652 nan 8.190 nan 0.000 0.490 247 L N 5.205 126.395 121.223 -0.055 0.000 2.467 247 L HA 0.261 4.601 4.340 -0.000 0.000 0.270 247 L C -1.975 174.825 176.870 -0.117 0.000 1.205 247 L CA -1.307 53.480 54.840 -0.088 0.000 0.828 247 L CB 0.176 42.233 42.059 -0.002 0.000 1.101 247 L HN 0.474 nan 8.230 nan 0.000 0.479 248 P HA 0.075 nan 4.420 nan 0.000 0.271 248 P C -0.751 176.568 177.300 0.031 0.000 1.244 248 P CA -0.368 62.556 63.100 -0.293 0.000 0.793 248 P CB 0.462 31.667 31.700 -0.825 0.000 0.984 249 T N -1.874 112.735 114.554 0.092 0.000 2.943 249 T HA 0.626 4.976 4.350 -0.000 0.000 0.284 249 T C -0.964 173.942 174.700 0.344 0.000 1.015 249 T CA -0.501 61.708 62.100 0.181 0.000 1.042 249 T CB 0.492 69.392 68.868 0.052 0.000 1.055 249 T HN 0.177 nan 8.240 nan 0.000 0.500 250 F N 1.673 121.651 119.950 0.047 0.000 2.518 250 F HA 0.515 5.042 4.527 -0.000 0.000 0.323 250 F C 0.534 176.256 175.800 -0.130 0.000 1.129 250 F CA -1.547 56.383 58.000 -0.116 0.000 0.920 250 F CB 1.326 40.150 39.000 -0.295 0.000 1.160 250 F HN 0.892 nan 8.300 nan 0.000 0.440 251 K N 4.590 124.557 120.400 -0.721 0.000 3.071 251 K HA -0.220 4.100 4.320 -0.000 0.000 0.262 251 K C 0.995 177.419 176.600 -0.294 0.000 0.977 251 K CA 0.889 56.811 56.287 -0.609 0.000 0.721 251 K CB -1.560 30.433 32.500 -0.844 0.000 1.293 251 K HN 1.386 nan 8.250 nan 0.000 0.475 252 G N -0.780 107.916 108.800 -0.174 0.000 2.284 252 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.261 252 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.261 252 G C -0.045 174.815 174.900 -0.066 0.000 0.997 252 G CA 0.649 45.689 45.100 -0.099 0.000 0.621 252 G HN 0.317 nan 8.290 nan 0.000 0.534 253 Q N 1.339 121.096 119.800 -0.072 0.000 2.235 253 Q HA 0.458 4.797 4.340 -0.000 0.000 0.250 253 Q C -2.205 173.808 176.000 0.022 0.000 0.909 253 Q CA -2.095 53.689 55.803 -0.031 0.000 0.910 253 Q CB 1.753 30.464 28.738 -0.045 0.000 1.223 253 Q HN 0.374 nan 8.270 nan 0.000 0.432 254 P HA 0.045 nan 4.420 nan 0.000 0.271 254 P C -0.475 176.858 177.300 0.055 0.000 1.218 254 P CA -0.108 63.017 63.100 0.041 0.000 0.780 254 P CB 0.753 32.463 31.700 0.016 0.000 0.901 255 S N 2.047 117.804 115.700 0.096 0.000 2.562 255 S HA 0.089 4.559 4.470 -0.000 0.000 0.281 255 S C 0.349 174.964 174.600 0.025 0.000 1.333 255 S CA -0.131 58.120 58.200 0.085 0.000 1.052 255 S CB -0.106 63.206 63.200 0.188 0.000 0.884 255 S HN 0.296 nan 8.310 nan 0.000 0.506 256 K N 3.665 124.045 120.400 -0.032 0.000 2.478 256 K HA 0.297 4.617 4.320 -0.000 0.000 0.236 256 K C -2.639 173.965 176.600 0.007 0.000 1.021 256 K CA -1.721 54.550 56.287 -0.026 0.000 1.010 256 K CB 1.098 33.554 32.500 -0.074 0.000 1.331 256 K HN 0.386 nan 8.250 nan 0.000 0.470 257 P HA 0.046 nan 4.420 nan 0.000 0.275 257 P C -0.656 176.822 177.300 0.297 0.000 1.228 257 P CA -0.375 62.807 63.100 0.137 0.000 0.786 257 P CB 0.583 32.317 31.700 0.057 0.000 0.927 258 F N 2.261 122.430 119.950 0.364 0.000 2.472 258 F HA 0.087 4.614 4.527 -0.000 0.000 0.364 258 F C 0.506 176.529 175.800 0.371 0.000 1.090 258 F CA -0.560 57.695 58.000 0.424 0.000 1.188 258 F CB 0.313 39.630 39.000 0.527 0.000 1.105 258 F HN -0.004 nan 8.300 nan 0.000 0.536 259 V N 4.756 125.033 119.914 0.607 0.000 2.530 259 V HA 0.537 4.657 4.120 -0.000 0.000 0.282 259 V C 0.599 176.978 176.094 0.475 0.000 1.048 259 V CA -0.373 62.195 62.300 0.447 0.000 0.997 259 V CB 0.861 32.883 31.823 0.332 0.000 0.987 259 V HN 0.857 nan 8.190 nan 0.000 0.477 260 G N 3.237 112.285 108.800 0.412 0.000 2.495 260 G HA2 0.586 4.546 3.960 -0.000 0.000 0.318 260 G HA3 0.586 4.546 3.960 -0.000 0.000 0.318 260 G C -1.197 173.885 174.900 0.303 0.000 1.257 260 G CA -0.503 44.831 45.100 0.389 0.000 0.962 260 G HN 0.520 nan 8.290 nan 0.000 0.483 261 V N 3.230 123.384 119.914 0.401 0.000 2.294 261 V HA 0.183 4.302 4.120 -0.000 0.000 0.272 261 V C 0.304 176.428 176.094 0.049 0.000 1.027 261 V CA -0.728 61.628 62.300 0.093 0.000 0.823 261 V CB 0.847 32.576 31.823 -0.157 0.000 1.030 261 V HN 0.714 nan 8.190 nan 0.000 0.457 262 L N 5.902 127.133 121.223 0.012 0.000 2.601 262 L HA 0.170 4.510 4.340 -0.000 0.000 0.277 262 L C 0.374 177.224 176.870 -0.034 0.000 1.219 262 L CA 1.385 56.224 54.840 -0.002 0.000 0.915 262 L CB 0.227 42.306 42.059 0.034 0.000 1.160 262 L HN 0.722 nan 8.230 nan 0.000 0.494 263 S N 3.217 118.857 115.700 -0.099 0.000 2.595 263 S HA 0.891 5.361 4.470 -0.000 0.000 0.281 263 S C -0.837 173.531 174.600 -0.387 0.000 1.117 263 S CA -0.329 57.681 58.200 -0.316 0.000 0.873 263 S CB 1.857 64.664 63.200 -0.654 0.000 1.108 263 S HN 0.925 nan 8.310 nan 0.000 0.477 264 A N 1.188 123.706 122.820 -0.504 0.000 2.291 264 A HA 0.800 5.120 4.320 -0.000 0.000 0.311 264 A C 0.202 177.698 177.584 -0.147 0.000 1.224 264 A CA -0.555 51.048 52.037 -0.722 0.000 0.821 264 A CB 0.486 18.783 19.000 -1.173 0.000 1.172 264 A HN 0.912 nan 8.150 nan 0.000 0.494 265 G N 0.953 109.813 108.800 0.101 0.000 2.441 265 G HA2 0.604 4.564 3.960 -0.000 0.000 0.334 265 G HA3 0.604 4.564 3.960 -0.000 0.000 0.334 265 G C -0.703 174.243 174.900 0.076 0.000 1.161 265 G CA -0.642 44.605 45.100 0.246 0.000 0.935 265 G HN 0.671 nan 8.290 nan 0.000 0.488 266 I N 1.509 122.144 120.570 0.107 0.000 2.354 266 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 266 I C -0.081 176.079 176.117 0.071 0.000 0.989 266 I CA -0.946 60.394 61.300 0.068 0.000 1.188 266 I CB 1.680 39.739 38.000 0.098 0.000 1.342 266 I HN 0.337 nan 8.210 nan 0.000 0.457 267 N N 4.593 123.324 118.700 0.051 0.000 2.411 267 N HA 0.009 4.749 4.740 -0.000 0.000 0.265 267 N C 0.928 176.461 175.510 0.039 0.000 1.266 267 N CA 0.334 53.438 53.050 0.090 0.000 0.889 267 N CB 1.486 39.999 38.487 0.044 0.000 1.069 267 N HN 0.807 nan 8.380 nan 0.000 0.476 268 A N 4.155 126.999 122.820 0.040 0.000 1.986 268 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 268 A C 1.840 179.416 177.584 -0.012 0.000 1.171 268 A CA 1.950 53.997 52.037 0.016 0.000 0.640 268 A CB -0.473 18.533 19.000 0.011 0.000 0.811 268 A HN 0.756 nan 8.150 nan 0.000 0.451 269 A N -0.778 122.019 122.820 -0.038 0.000 2.251 269 A HA 0.347 4.667 4.320 -0.000 0.000 0.209 269 A C 1.326 178.883 177.584 -0.046 0.000 1.187 269 A CA 0.697 52.703 52.037 -0.051 0.000 0.823 269 A CB -0.495 18.456 19.000 -0.082 0.000 0.846 269 A HN 0.457 nan 8.150 nan 0.000 0.486 270 S N 1.194 116.872 115.700 -0.036 0.000 2.533 270 S HA 0.273 4.743 4.470 -0.000 0.000 0.282 270 S C -1.331 173.255 174.600 -0.024 0.000 1.304 270 S CA -0.895 57.283 58.200 -0.037 0.000 1.063 270 S CB 0.768 63.947 63.200 -0.034 0.000 0.881 270 S HN 0.323 nan 8.310 nan 0.000 0.493 271 P HA 0.177 nan 4.420 nan 0.000 0.257 271 P C -0.354 176.941 177.300 -0.009 0.000 1.281 271 P CA 0.079 63.170 63.100 -0.016 0.000 0.826 271 P CB 0.062 31.750 31.700 -0.019 0.000 1.237 272 N N 0.389 119.081 118.700 -0.012 0.000 2.338 272 N HA 0.115 4.854 4.740 -0.000 0.000 0.251 272 N C 1.043 176.556 175.510 0.004 0.000 1.199 272 N CA -0.246 52.801 53.050 -0.004 0.000 0.879 272 N CB 0.496 38.971 38.487 -0.020 0.000 1.159 272 N HN 0.192 nan 8.380 nan 0.000 0.514 273 K N 0.811 121.217 120.400 0.011 0.000 2.103 273 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 273 K C 1.194 177.819 176.600 0.041 0.000 1.048 273 K CA 0.974 57.277 56.287 0.027 0.000 0.930 273 K CB 0.279 32.797 32.500 0.030 0.000 0.716 273 K HN 0.140 nan 8.250 nan 0.000 0.444 274 E N 1.103 121.328 120.200 0.041 0.000 2.047 274 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 274 E C 2.156 178.805 176.600 0.082 0.000 0.987 274 E CA 0.954 57.387 56.400 0.056 0.000 0.799 274 E CB -0.238 29.491 29.700 0.048 0.000 0.752 274 E HN 0.312 nan 8.360 nan 0.000 0.449 275 L N 0.369 121.645 121.223 0.088 0.000 2.141 275 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 275 L C 2.472 179.378 176.870 0.060 0.000 1.094 275 L CA 1.017 55.952 54.840 0.158 0.000 0.763 275 L CB -0.482 41.666 42.059 0.147 0.000 0.908 275 L HN 0.044 nan 8.230 nan 0.000 0.437 276 A N 0.202 123.024 122.820 0.004 0.000 1.929 276 A HA -0.208 4.111 4.320 -0.000 0.000 0.216 276 A C 2.424 180.016 177.584 0.013 0.000 1.176 276 A CA 1.625 53.648 52.037 -0.022 0.000 0.628 276 A CB -0.352 18.644 19.000 -0.007 0.000 0.816 276 A HN 0.326 nan 8.150 nan 0.000 0.444 277 K N -0.169 120.256 120.400 0.041 0.000 2.097 277 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 277 K C 1.971 178.556 176.600 -0.025 0.000 1.050 277 K CA 1.786 58.086 56.287 0.022 0.000 0.938 277 K CB -0.114 32.432 32.500 0.077 0.000 0.718 277 K HN 0.402 nan 8.250 nan 0.000 0.442 278 E N 0.452 120.699 120.200 0.077 0.000 2.031 278 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 278 E C 1.751 178.473 176.600 0.203 0.000 0.994 278 E CA 1.491 57.999 56.400 0.180 0.000 0.800 278 E CB -0.517 29.368 29.700 0.307 0.000 0.752 278 E HN 0.356 nan 8.360 nan 0.000 0.447 279 F N 0.750 120.615 119.950 -0.141 0.000 2.095 279 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 279 F C 1.871 177.599 175.800 -0.119 0.000 1.104 279 F CA 1.751 59.490 58.000 -0.433 0.000 1.232 279 F CB -0.299 38.128 39.000 -0.955 0.000 0.987 279 F HN 0.071 nan 8.300 nan 0.000 0.475 280 L N -0.183 120.920 121.223 -0.200 0.000 2.027 280 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 280 L C 2.417 179.090 176.870 -0.328 0.000 1.074 280 L CA 1.728 56.350 54.840 -0.363 0.000 0.745 280 L CB -0.758 40.948 42.059 -0.589 0.000 0.898 280 L HN 0.196 nan 8.230 nan 0.000 0.433 281 E N -0.018 119.995 120.200 -0.312 0.000 2.051 281 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 281 E C 1.220 177.913 176.600 0.155 0.000 0.979 281 E CA 0.832 57.155 56.400 -0.129 0.000 0.803 281 E CB 0.023 29.414 29.700 -0.515 0.000 0.761 281 E HN 0.461 nan 8.360 nan 0.000 0.451 282 N N -0.691 118.101 118.700 0.154 0.000 2.230 282 N HA 0.038 4.778 4.740 -0.000 0.000 0.202 282 N C 0.168 175.732 175.510 0.090 0.000 1.119 282 N CA 0.441 53.601 53.050 0.184 0.000 0.851 282 N CB 0.577 39.209 38.487 0.243 0.000 0.990 282 N HN 0.207 nan 8.380 nan 0.000 0.497 283 Y N -1.000 119.225 120.300 -0.125 0.000 2.476 283 Y HA 0.245 4.795 4.550 -0.000 0.000 0.274 283 Y C 1.459 177.164 175.900 -0.325 0.000 1.120 283 Y CA -0.253 57.726 58.100 -0.202 0.000 1.214 283 Y CB 0.494 38.821 38.460 -0.222 0.000 1.285 283 Y HN -0.084 nan 8.280 nan 0.000 0.520 284 L N -0.825 120.253 121.223 -0.242 0.000 2.519 284 L HA 0.358 4.698 4.340 -0.000 0.000 0.194 284 L C 0.703 177.539 176.870 -0.056 0.000 1.072 284 L CA 1.218 55.941 54.840 -0.194 0.000 0.845 284 L CB -0.163 41.746 42.059 -0.250 0.000 1.138 284 L HN 0.004 nan 8.230 nan 0.000 0.487 285 L N 1.632 122.855 121.223 -0.000 0.000 2.922 285 L HA 0.146 4.486 4.340 -0.000 0.000 0.244 285 L C 0.190 177.078 176.870 0.031 0.000 1.324 285 L CA 0.050 54.933 54.840 0.071 0.000 1.172 285 L CB -1.283 40.920 42.059 0.239 0.000 1.545 285 L HN 0.448 nan 8.230 nan 0.000 0.438 286 T N -6.531 108.004 114.554 -0.032 0.000 2.841 286 T HA 0.239 4.589 4.350 -0.000 0.000 0.276 286 T C 0.768 175.382 174.700 -0.144 0.000 1.003 286 T CA -0.801 61.255 62.100 -0.073 0.000 0.995 286 T CB 1.776 70.590 68.868 -0.091 0.000 1.260 286 T HN -0.032 nan 8.240 nan 0.000 0.581 287 D N -0.302 119.986 120.400 -0.186 0.000 2.234 287 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 287 D C 1.704 177.729 176.300 -0.458 0.000 0.962 287 D CA 0.957 54.746 54.000 -0.352 0.000 0.855 287 D CB 0.198 40.855 40.800 -0.237 0.000 0.951 287 D HN 0.687 nan 8.370 nan 0.000 0.500 288 E N 0.647 120.690 120.200 -0.261 0.000 2.190 288 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 288 E C 2.019 178.526 176.600 -0.155 0.000 0.978 288 E CA 0.969 57.247 56.400 -0.203 0.000 0.839 288 E CB -0.454 29.166 29.700 -0.133 0.000 0.787 288 E HN 0.147 nan 8.360 nan 0.000 0.473 289 G N 1.219 109.937 108.800 -0.136 0.000 2.421 289 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 289 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 289 G C 1.551 176.419 174.900 -0.052 0.000 1.171 289 G CA 1.042 46.091 45.100 -0.084 0.000 0.775 289 G HN 0.311 nan 8.290 nan 0.000 0.543 290 L N 0.049 121.230 121.223 -0.070 0.000 2.083 290 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 290 L C 2.832 179.750 176.870 0.080 0.000 1.083 290 L CA 1.139 56.001 54.840 0.038 0.000 0.752 290 L CB -0.498 41.634 42.059 0.122 0.000 0.899 290 L HN 0.286 nan 8.230 nan 0.000 0.433 291 E N 0.480 120.633 120.200 -0.078 0.000 2.058 291 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 291 E C 2.356 178.991 176.600 0.059 0.000 0.997 291 E CA 1.237 57.655 56.400 0.029 0.000 0.801 291 E CB -0.181 29.466 29.700 -0.089 0.000 0.746 291 E HN 0.501 nan 8.360 nan 0.000 0.450 292 A N 0.793 123.625 122.820 0.019 0.000 1.948 292 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 292 A C 2.430 180.042 177.584 0.045 0.000 1.177 292 A CA 1.445 53.502 52.037 0.034 0.000 0.636 292 A CB -0.490 18.528 19.000 0.030 0.000 0.815 292 A HN 0.134 nan 8.150 nan 0.000 0.449 293 V N -0.036 119.908 119.914 0.051 0.000 2.446 293 V HA -0.148 3.971 4.120 -0.000 0.000 0.244 293 V C 2.284 178.414 176.094 0.060 0.000 1.039 293 V CA 1.840 64.165 62.300 0.043 0.000 1.045 293 V CB -1.025 30.819 31.823 0.036 0.000 0.681 293 V HN 0.683 nan 8.190 nan 0.000 0.459 294 N N 0.711 119.474 118.700 0.106 0.000 2.137 294 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 294 N C 1.768 177.344 175.510 0.110 0.000 1.017 294 N CA 1.565 54.693 53.050 0.129 0.000 0.859 294 N CB -0.160 38.458 38.487 0.218 0.000 1.002 294 N HN 0.418 nan 8.380 nan 0.000 0.428 295 K N -0.442 120.017 120.400 0.099 0.000 2.211 295 K HA -0.124 4.195 4.320 -0.000 0.000 0.203 295 K C 1.245 177.879 176.600 0.057 0.000 1.050 295 K CA 1.121 57.458 56.287 0.083 0.000 0.945 295 K CB -0.087 32.456 32.500 0.071 0.000 0.732 295 K HN 0.314 nan 8.250 nan 0.000 0.451 296 D N 0.681 121.100 120.400 0.032 0.000 2.085 296 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 296 D C -0.015 176.282 176.300 -0.006 0.000 0.981 296 D CA 1.319 55.314 54.000 -0.010 0.000 0.834 296 D CB 0.445 41.214 40.800 -0.052 0.000 0.992 296 D HN -0.183 nan 8.370 nan 0.000 0.457 297 K N 0.398 120.803 120.400 0.008 0.000 2.565 297 K HA 0.383 4.703 4.320 -0.000 0.000 0.249 297 K C -2.695 173.932 176.600 0.044 0.000 0.958 297 K CA -2.117 54.189 56.287 0.031 0.000 0.806 297 K CB 2.075 34.587 32.500 0.020 0.000 1.194 297 K HN -0.044 nan 8.250 nan 0.000 0.434 298 P HA 0.057 nan 4.420 nan 0.000 0.264 298 P C 0.567 177.828 177.300 -0.065 0.000 1.183 298 P CA 0.176 63.267 63.100 -0.015 0.000 0.763 298 P CB 0.591 32.246 31.700 -0.073 0.000 0.807 299 L N 2.024 123.240 121.223 -0.012 0.000 2.354 299 L HA 0.233 4.572 4.340 -0.000 0.000 0.212 299 L C 1.503 178.357 176.870 -0.027 0.000 1.091 299 L CA 1.013 55.865 54.840 0.020 0.000 0.828 299 L CB -0.699 41.401 42.059 0.069 0.000 0.973 299 L HN 0.732 nan 8.230 nan 0.000 0.461 300 G N 0.003 108.752 108.800 -0.085 0.000 2.445 300 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.212 300 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.212 300 G C -0.307 174.586 174.900 -0.011 0.000 1.217 300 G CA -0.392 44.666 45.100 -0.070 0.000 1.002 300 G HN 0.345 nan 8.290 nan 0.000 0.574 301 A N 0.672 123.497 122.820 0.009 0.000 2.457 301 A HA 0.649 4.969 4.320 -0.000 0.000 0.298 301 A C 1.132 178.711 177.584 -0.009 0.000 1.288 301 A CA 0.647 52.679 52.037 -0.009 0.000 0.956 301 A CB -0.772 18.229 19.000 0.001 0.000 1.135 301 A HN 2.275 nan 8.150 nan 0.000 0.535 302 V N 0.410 120.317 119.914 -0.012 0.000 3.237 302 V HA 0.407 4.527 4.120 -0.000 0.000 0.305 302 V C 1.342 177.467 176.094 0.051 0.000 1.096 302 V CA 0.356 62.682 62.300 0.044 0.000 1.130 302 V CB 0.340 32.245 31.823 0.136 0.000 1.048 302 V HN 1.006 nan 8.190 nan 0.000 0.484 303 A N 2.329 125.163 122.820 0.023 0.000 2.016 303 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 303 A C 1.238 178.899 177.584 0.129 0.000 1.162 303 A CA 0.428 52.456 52.037 -0.015 0.000 0.662 303 A CB -0.446 18.429 19.000 -0.209 0.000 0.812 303 A HN 0.944 nan 8.150 nan 0.000 0.450 304 L N 1.322 122.610 121.223 0.109 0.000 2.600 304 L HA 0.115 4.454 4.340 -0.000 0.000 0.278 304 L C 1.165 178.117 176.870 0.136 0.000 1.139 304 L CA 0.345 55.229 54.840 0.073 0.000 0.933 304 L CB -0.387 41.723 42.059 0.084 0.000 1.266 304 L HN 0.310 nan 8.230 nan 0.000 0.471 305 K N 1.538 121.898 120.400 -0.066 0.000 2.071 305 K HA -0.300 4.020 4.320 -0.000 0.000 0.217 305 K C 2.023 178.638 176.600 0.025 0.000 1.054 305 K CA 2.310 58.464 56.287 -0.223 0.000 0.937 305 K CB -0.133 32.112 32.500 -0.425 0.000 0.719 305 K HN 0.927 nan 8.250 nan 0.000 0.454 306 S N -0.040 115.673 115.700 0.022 0.000 2.370 306 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 306 S C 2.038 176.745 174.600 0.178 0.000 1.033 306 S CA 1.251 59.492 58.200 0.069 0.000 1.011 306 S CB -0.602 62.614 63.200 0.027 0.000 0.852 306 S HN 0.355 nan 8.310 nan 0.000 0.457 307 Y N 2.323 122.646 120.300 0.039 0.000 2.243 307 Y HA 0.180 4.729 4.550 -0.000 0.000 0.293 307 Y C 2.505 178.456 175.900 0.085 0.000 1.124 307 Y CA 1.252 59.384 58.100 0.053 0.000 1.159 307 Y CB -0.787 37.699 38.460 0.043 0.000 1.008 307 Y HN 0.308 nan 8.280 nan 0.000 0.527 308 E N 1.102 121.404 120.200 0.169 0.000 2.153 308 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 308 E C 1.872 178.530 176.600 0.098 0.000 0.988 308 E CA 1.765 58.215 56.400 0.083 0.000 0.811 308 E CB -0.348 29.473 29.700 0.200 0.000 0.746 308 E HN 0.748 nan 8.360 nan 0.000 0.466 309 E N -0.104 120.188 120.200 0.154 0.000 2.347 309 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 309 E C 1.952 178.597 176.600 0.076 0.000 1.008 309 E CA 0.905 57.375 56.400 0.116 0.000 0.852 309 E CB -0.167 29.601 29.700 0.113 0.000 0.783 309 E HN 0.419 nan 8.360 nan 0.000 0.505 310 E N 1.419 121.669 120.200 0.083 0.000 2.021 310 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 310 E C 1.452 178.060 176.600 0.014 0.000 0.980 310 E CA 0.280 56.726 56.400 0.076 0.000 0.803 310 E CB 0.083 29.884 29.700 0.169 0.000 0.766 310 E HN 0.190 nan 8.360 nan 0.000 0.449 311 L N -0.172 121.009 121.223 -0.071 0.000 2.491 311 L HA 0.018 4.358 4.340 -0.000 0.000 0.158 311 L C 1.782 178.630 176.870 -0.037 0.000 1.029 311 L CA 0.459 55.241 54.840 -0.097 0.000 1.656 311 L CB -0.376 41.553 42.059 -0.218 0.000 2.075 311 L HN 0.454 nan 8.230 nan 0.000 0.484 312 A N -1.254 121.548 122.820 -0.031 0.000 4.529 312 A HA -0.327 3.993 4.320 -0.000 0.000 0.259 312 A C 1.723 179.302 177.584 -0.008 0.000 0.736 312 A CA 2.301 54.333 52.037 -0.009 0.000 1.138 312 A CB -1.769 17.233 19.000 0.002 0.000 1.079 312 A HN 0.720 nan 8.150 nan 0.000 0.725 313 K N -0.127 120.266 120.400 -0.010 0.000 2.400 313 K HA 0.035 4.355 4.320 -0.000 0.000 0.194 313 K C 0.481 177.065 176.600 -0.026 0.000 1.033 313 K CA 0.368 56.648 56.287 -0.012 0.000 1.021 313 K CB 0.076 32.573 32.500 -0.004 0.000 0.808 313 K HN 0.695 nan 8.250 nan 0.000 0.505 314 D N 1.179 121.562 120.400 -0.028 0.000 2.390 314 D HA 0.024 4.663 4.640 -0.000 0.000 0.249 314 D C -1.923 174.335 176.300 -0.072 0.000 1.144 314 D CA -2.100 51.870 54.000 -0.049 0.000 0.880 314 D CB 1.574 42.355 40.800 -0.031 0.000 1.182 314 D HN -0.185 nan 8.370 nan 0.000 0.451 315 P HA -0.137 nan 4.420 nan 0.000 0.214 315 P C 1.210 178.421 177.300 -0.149 0.000 1.163 315 P CA 1.524 64.550 63.100 -0.124 0.000 0.889 315 P CB 0.218 31.822 31.700 -0.160 0.000 0.790 316 R N -0.789 119.546 120.500 -0.275 0.000 2.091 316 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 316 R C 2.209 178.477 176.300 -0.053 0.000 1.136 316 R CA 1.270 57.122 56.100 -0.412 0.000 0.959 316 R CB -1.057 28.541 30.300 -1.171 0.000 0.856 316 R HN 0.189 nan 8.270 nan 0.000 0.437 317 I N 0.916 121.518 120.570 0.053 0.000 2.315 317 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 317 I C 2.517 178.683 176.117 0.082 0.000 1.117 317 I CA 1.276 62.680 61.300 0.173 0.000 1.404 317 I CB -1.381 36.682 38.000 0.104 0.000 1.071 317 I HN 0.161 nan 8.210 nan 0.000 0.419 318 A N 0.880 123.713 122.820 0.021 0.000 1.930 318 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 318 A C 2.560 180.152 177.584 0.013 0.000 1.175 318 A CA 1.764 53.804 52.037 0.005 0.000 0.627 318 A CB -0.602 18.389 19.000 -0.016 0.000 0.815 318 A HN 0.408 nan 8.150 nan 0.000 0.443 319 A N -1.031 121.799 122.820 0.017 0.000 1.897 319 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 319 A C 2.278 179.899 177.584 0.062 0.000 1.181 319 A CA 2.105 54.157 52.037 0.025 0.000 0.620 319 A CB -1.187 17.821 19.000 0.014 0.000 0.821 319 A HN 0.406 nan 8.150 nan 0.000 0.443 320 T N 0.559 115.183 114.554 0.117 0.000 2.684 320 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 320 T C 2.215 176.958 174.700 0.072 0.000 1.036 320 T CA 1.803 63.982 62.100 0.131 0.000 1.148 320 T CB -0.483 68.498 68.868 0.188 0.000 0.863 320 T HN 0.596 nan 8.240 nan 0.000 0.436 321 A N 1.107 123.957 122.820 0.049 0.000 1.902 321 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 321 A C 2.223 179.807 177.584 -0.000 0.000 1.181 321 A CA 1.845 53.889 52.037 0.011 0.000 0.623 321 A CB -0.608 18.386 19.000 -0.010 0.000 0.818 321 A HN 0.599 nan 8.150 nan 0.000 0.443 322 E N -0.111 120.092 120.200 0.006 0.000 2.051 322 E HA -0.217 4.132 4.350 -0.000 0.000 0.192 322 E C 1.768 178.371 176.600 0.006 0.000 0.991 322 E CA 1.304 57.702 56.400 -0.002 0.000 0.799 322 E CB -0.142 29.556 29.700 -0.004 0.000 0.748 322 E HN 0.587 nan 8.360 nan 0.000 0.449 323 N N 0.299 119.012 118.700 0.021 0.000 2.120 323 N HA -0.144 4.595 4.740 -0.000 0.000 0.188 323 N C 1.738 177.272 175.510 0.041 0.000 1.024 323 N CA 1.155 54.223 53.050 0.029 0.000 0.852 323 N CB -0.317 38.192 38.487 0.037 0.000 1.003 323 N HN 0.185 nan 8.380 nan 0.000 0.424 324 A N 1.194 124.041 122.820 0.045 0.000 1.940 324 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 324 A C 2.369 179.970 177.584 0.028 0.000 1.176 324 A CA 2.014 54.086 52.037 0.058 0.000 0.631 324 A CB -0.730 18.299 19.000 0.049 0.000 0.814 324 A HN 0.338 nan 8.150 nan 0.000 0.446 325 A N -0.498 122.318 122.820 -0.007 0.000 1.969 325 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 325 A C 2.033 179.615 177.584 -0.003 0.000 1.169 325 A CA 1.692 53.712 52.037 -0.028 0.000 0.635 325 A CB -0.317 18.657 19.000 -0.044 0.000 0.810 325 A HN 0.548 nan 8.150 nan 0.000 0.445 326 K N -0.518 119.889 120.400 0.012 0.000 2.418 326 K HA 0.125 4.444 4.320 -0.000 0.000 0.195 326 K C 1.353 177.973 176.600 0.034 0.000 1.035 326 K CA 0.362 56.659 56.287 0.017 0.000 1.003 326 K CB 0.116 32.624 32.500 0.013 0.000 0.793 326 K HN 0.451 nan 8.250 nan 0.000 0.494 327 G N 0.679 109.514 108.800 0.057 0.000 3.022 327 G HA2 0.287 4.247 3.960 -0.000 0.000 0.157 327 G HA3 0.287 4.247 3.960 -0.000 0.000 0.157 327 G C -0.806 174.172 174.900 0.130 0.000 1.468 327 G CA -0.329 44.825 45.100 0.091 0.000 1.058 327 G HN 0.053 nan 8.290 nan 0.000 0.581 328 E N -1.029 119.307 120.200 0.226 0.000 2.363 328 E HA 0.232 4.581 4.350 -0.000 0.000 0.281 328 E C -0.968 175.917 176.600 0.474 0.000 0.953 328 E CA -0.775 55.809 56.400 0.306 0.000 0.778 328 E CB 2.376 32.275 29.700 0.331 0.000 1.220 328 E HN 0.121 nan 8.360 nan 0.000 0.431 329 I N 2.450 123.243 120.570 0.370 0.000 2.692 329 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 329 I C 0.735 177.132 176.117 0.466 0.000 1.159 329 I CA 0.359 61.893 61.300 0.390 0.000 1.423 329 I CB 0.121 38.275 38.000 0.256 0.000 1.380 329 I HN 0.560 nan 8.210 nan 0.000 0.580 330 M N 6.928 126.774 119.600 0.410 0.000 2.233 330 M HA 0.230 4.710 4.480 -0.000 0.000 0.350 330 M C -1.997 174.395 176.300 0.153 0.000 1.176 330 M CA -1.325 53.964 55.300 -0.020 0.000 1.150 330 M CB 0.359 32.780 32.600 -0.298 0.000 1.530 330 M HN 0.257 nan 8.290 nan 0.000 0.459 331 P HA -0.046 nan 4.420 nan 0.000 0.272 331 P C -0.223 177.121 177.300 0.072 0.000 1.243 331 P CA 0.383 63.542 63.100 0.097 0.000 0.803 331 P CB 0.380 32.137 31.700 0.095 0.000 0.974 332 N N -0.163 118.610 118.700 0.121 0.000 2.143 332 N HA 0.032 4.772 4.740 -0.000 0.000 0.222 332 N C 0.318 175.844 175.510 0.027 0.000 1.264 332 N CA -0.128 52.975 53.050 0.088 0.000 0.897 332 N CB -0.832 37.787 38.487 0.220 0.000 1.092 332 N HN 0.361 nan 8.380 nan 0.000 0.516 333 I N -1.701 118.901 120.570 0.053 0.000 2.948 333 I HA 0.221 4.390 4.170 -0.000 0.000 0.290 333 I C -1.481 174.599 176.117 -0.062 0.000 1.226 333 I CA -1.304 60.016 61.300 0.033 0.000 1.413 333 I CB 0.281 38.249 38.000 -0.054 0.000 1.352 333 I HN -0.289 nan 8.210 nan 0.000 0.597 334 P HA -0.182 nan 4.420 nan 0.000 0.217 334 P C 1.097 178.376 177.300 -0.035 0.000 1.148 334 P CA 1.493 64.552 63.100 -0.069 0.000 0.828 334 P CB 0.022 31.706 31.700 -0.028 0.000 0.783 335 Q N -1.915 117.836 119.800 -0.082 0.000 2.439 335 Q HA -0.055 4.285 4.340 -0.000 0.000 0.211 335 Q C 1.900 178.014 176.000 0.189 0.000 0.978 335 Q CA 1.000 56.781 55.803 -0.037 0.000 0.897 335 Q CB -0.796 27.733 28.738 -0.349 0.000 0.956 335 Q HN 0.235 nan 8.270 nan 0.000 0.483 336 M N -0.136 119.559 119.600 0.159 0.000 2.149 336 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 336 M C 2.060 178.553 176.300 0.321 0.000 1.064 336 M CA 1.838 57.296 55.300 0.264 0.000 1.102 336 M CB -1.247 31.445 32.600 0.152 0.000 1.369 336 M HN 0.336 nan 8.290 nan 0.000 0.408 337 S N 0.562 116.410 115.700 0.246 0.000 2.382 337 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 337 S C 2.113 176.873 174.600 0.267 0.000 1.027 337 S CA 1.248 59.600 58.200 0.254 0.000 0.991 337 S CB -0.746 62.523 63.200 0.115 0.000 0.823 337 S HN 0.465 nan 8.310 nan 0.000 0.469 338 A N 1.293 124.258 122.820 0.240 0.000 1.929 338 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 338 A C 1.906 179.651 177.584 0.268 0.000 1.176 338 A CA 1.223 53.412 52.037 0.253 0.000 0.628 338 A CB -0.976 18.157 19.000 0.221 0.000 0.816 338 A HN 0.563 nan 8.150 nan 0.000 0.444 339 F N -0.543 119.468 119.950 0.101 0.000 2.069 339 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 339 F C 2.008 177.732 175.800 -0.126 0.000 1.113 339 F CA 1.684 59.602 58.000 -0.136 0.000 1.214 339 F CB -0.766 37.990 39.000 -0.406 0.000 0.978 339 F HN 0.386 nan 8.300 nan 0.000 0.474 340 W N -1.027 120.088 121.300 -0.307 0.000 2.335 340 W HA -0.247 4.413 4.660 -0.000 0.000 0.311 340 W C 2.542 178.954 176.519 -0.179 0.000 1.213 340 W CA 1.364 58.492 57.345 -0.361 0.000 1.274 340 W CB -1.051 28.373 29.460 -0.060 0.000 1.148 340 W HN 0.235 nan 8.180 nan 0.000 0.498 341 Y N 1.156 121.526 120.300 0.115 0.000 2.224 341 Y HA -0.236 4.314 4.550 -0.000 0.000 0.289 341 Y C 2.227 178.135 175.900 0.015 0.000 1.146 341 Y CA 1.986 60.126 58.100 0.067 0.000 1.182 341 Y CB -0.825 37.673 38.460 0.064 0.000 0.983 341 Y HN -0.085 nan 8.280 nan 0.000 0.524 342 A N -0.619 122.135 122.820 -0.110 0.000 1.872 342 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 342 A C 2.302 179.758 177.584 -0.213 0.000 1.187 342 A CA 1.866 53.790 52.037 -0.189 0.000 0.614 342 A CB -1.238 17.739 19.000 -0.038 0.000 0.826 342 A HN 0.309 nan 8.150 nan 0.000 0.442 343 V N 0.254 120.013 119.914 -0.258 0.000 2.427 343 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 343 V C 2.607 178.668 176.094 -0.055 0.000 1.051 343 V CA 2.111 64.310 62.300 -0.168 0.000 1.048 343 V CB -0.876 30.752 31.823 -0.324 0.000 0.666 343 V HN 0.670 nan 8.190 nan 0.000 0.456 344 R N 0.217 120.686 120.500 -0.053 0.000 2.080 344 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 344 R C 2.359 178.616 176.300 -0.072 0.000 1.137 344 R CA 2.345 58.443 56.100 -0.003 0.000 0.943 344 R CB -0.622 29.683 30.300 0.009 0.000 0.846 344 R HN 0.500 nan 8.270 nan 0.000 0.431 345 T N 0.675 115.108 114.554 -0.203 0.000 2.746 345 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 345 T C 1.822 176.458 174.700 -0.106 0.000 1.039 345 T CA 1.433 63.412 62.100 -0.201 0.000 1.142 345 T CB -0.336 68.316 68.868 -0.361 0.000 0.866 345 T HN 0.503 nan 8.240 nan 0.000 0.444 346 A N 0.875 123.641 122.820 -0.091 0.000 1.902 346 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 346 A C 2.588 180.165 177.584 -0.012 0.000 1.181 346 A CA 1.329 53.341 52.037 -0.042 0.000 0.623 346 A CB -0.957 18.027 19.000 -0.026 0.000 0.818 346 A HN 0.360 nan 8.150 nan 0.000 0.443 347 V N 0.166 120.087 119.914 0.011 0.000 2.358 347 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 347 V C 2.414 178.515 176.094 0.010 0.000 1.047 347 V CA 1.974 64.293 62.300 0.032 0.000 1.035 347 V CB -0.652 31.222 31.823 0.086 0.000 0.658 347 V HN 0.566 nan 8.190 nan 0.000 0.452 348 I N 0.394 120.965 120.570 0.002 0.000 2.226 348 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 348 I C 2.360 178.467 176.117 -0.016 0.000 1.100 348 I CA 1.403 62.699 61.300 -0.008 0.000 1.374 348 I CB -0.472 37.522 38.000 -0.010 0.000 1.057 348 I HN 0.347 nan 8.210 nan 0.000 0.413 349 N N 1.107 119.794 118.700 -0.021 0.000 2.142 349 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 349 N C 1.874 177.375 175.510 -0.016 0.000 1.023 349 N CA 1.658 54.697 53.050 -0.020 0.000 0.852 349 N CB -0.394 38.078 38.487 -0.024 0.000 0.998 349 N HN 0.339 nan 8.380 nan 0.000 0.424 350 A N 0.593 123.404 122.820 -0.015 0.000 1.898 350 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 350 A C 2.280 179.853 177.584 -0.019 0.000 1.181 350 A CA 1.795 53.823 52.037 -0.014 0.000 0.620 350 A CB -0.842 18.151 19.000 -0.011 0.000 0.819 350 A HN 0.302 nan 8.150 nan 0.000 0.442 351 A N 0.235 123.043 122.820 -0.020 0.000 1.930 351 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 351 A C 2.458 180.025 177.584 -0.028 0.000 1.175 351 A CA 2.180 54.201 52.037 -0.028 0.000 0.627 351 A CB -0.790 18.191 19.000 -0.031 0.000 0.815 351 A HN 0.966 nan 8.150 nan 0.000 0.443 352 S N -2.358 113.329 115.700 -0.023 0.000 2.461 352 S HA 0.349 4.818 4.470 -0.000 0.000 0.228 352 S C 1.553 176.142 174.600 -0.019 0.000 1.005 352 S CA 1.274 59.462 58.200 -0.021 0.000 0.942 352 S CB -0.060 63.130 63.200 -0.017 0.000 0.776 352 S HN 1.854 nan 8.310 nan 0.000 0.514 353 G N 1.285 110.075 108.800 -0.017 0.000 2.238 353 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 353 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 353 G C 0.878 175.771 174.900 -0.012 0.000 0.996 353 G CA 0.308 45.400 45.100 -0.015 0.000 0.632 353 G HN 0.455 nan 8.290 nan 0.000 0.503 354 R N 0.344 120.837 120.500 -0.011 0.000 2.133 354 R HA -0.004 4.336 4.340 -0.000 0.000 0.247 354 R C 1.340 177.636 176.300 -0.008 0.000 1.151 354 R CA 2.345 58.440 56.100 -0.009 0.000 0.971 354 R CB -0.082 30.212 30.300 -0.009 0.000 0.866 354 R HN 0.628 nan 8.270 nan 0.000 0.447 355 Q N -1.827 117.967 119.800 -0.009 0.000 2.501 355 Q HA 0.255 4.595 4.340 -0.000 0.000 0.288 355 Q C -0.950 175.046 176.000 -0.008 0.000 1.051 355 Q CA -0.617 55.181 55.803 -0.008 0.000 0.788 355 Q CB 2.222 30.955 28.738 -0.008 0.000 1.469 355 Q HN 0.179 nan 8.270 nan 0.000 0.416 356 T N -2.721 111.829 114.554 -0.006 0.000 2.874 356 T HA 0.244 4.594 4.350 -0.000 0.000 0.281 356 T C 1.281 175.978 174.700 -0.005 0.000 0.994 356 T CA -0.638 61.459 62.100 -0.005 0.000 1.015 356 T CB 0.727 69.594 68.868 -0.002 0.000 1.028 356 T HN 0.309 nan 8.240 nan 0.000 0.523 357 V N 1.474 121.385 119.914 -0.005 0.000 2.252 357 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 357 V C 2.611 178.702 176.094 -0.004 0.000 1.056 357 V CA 2.311 64.608 62.300 -0.006 0.000 1.022 357 V CB -0.807 31.013 31.823 -0.004 0.000 0.641 357 V HN 0.913 nan 8.190 nan 0.000 0.445 358 D N -0.262 120.137 120.400 -0.002 0.000 2.116 358 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 358 D C 2.206 178.506 176.300 -0.001 0.000 0.998 358 D CA 1.694 55.693 54.000 -0.002 0.000 0.836 358 D CB -0.178 40.623 40.800 0.000 0.000 0.951 358 D HN 0.626 nan 8.370 nan 0.000 0.449 359 E N 0.838 121.038 120.200 -0.001 0.000 2.072 359 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 359 E C 2.184 178.782 176.600 -0.002 0.000 0.985 359 E CA 0.876 57.275 56.400 -0.000 0.000 0.801 359 E CB -0.055 29.645 29.700 -0.000 0.000 0.750 359 E HN 0.179 nan 8.360 nan 0.000 0.452 360 A N 1.602 124.419 122.820 -0.005 0.000 1.865 360 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 360 A C 2.238 179.818 177.584 -0.007 0.000 1.191 360 A CA 1.213 53.245 52.037 -0.009 0.000 0.623 360 A CB -0.753 18.241 19.000 -0.011 0.000 0.826 360 A HN 0.134 nan 8.150 nan 0.000 0.444 361 L N -0.700 120.521 121.223 -0.002 0.000 2.141 361 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 361 L C 2.638 179.509 176.870 0.003 0.000 1.094 361 L CA 1.655 56.496 54.840 0.003 0.000 0.763 361 L CB -0.472 41.587 42.059 0.000 0.000 0.908 361 L HN 0.502 nan 8.230 nan 0.000 0.437 362 K N 0.514 120.915 120.400 0.001 0.000 2.002 362 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 362 K C 1.621 178.228 176.600 0.011 0.000 1.048 362 K CA 2.017 58.308 56.287 0.005 0.000 0.930 362 K CB -0.033 32.470 32.500 0.005 0.000 0.714 362 K HN 0.188 nan 8.250 nan 0.000 0.438 363 D N 0.369 120.774 120.400 0.008 0.000 2.149 363 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 363 D C 1.742 178.051 176.300 0.014 0.000 0.990 363 D CA 1.289 55.297 54.000 0.012 0.000 0.839 363 D CB -0.214 40.589 40.800 0.004 0.000 0.948 363 D HN 0.380 nan 8.370 nan 0.000 0.460 364 A N 0.581 123.402 122.820 0.001 0.000 1.877 364 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 364 A C 2.175 179.776 177.584 0.028 0.000 1.186 364 A CA 1.944 53.980 52.037 -0.002 0.000 0.620 364 A CB -0.725 18.267 19.000 -0.015 0.000 0.822 364 A HN 0.175 nan 8.150 nan 0.000 0.443 365 Q N -0.428 119.389 119.800 0.028 0.000 2.096 365 Q HA -0.134 4.205 4.340 -0.000 0.000 0.204 365 Q C 2.012 178.045 176.000 0.055 0.000 0.982 365 Q CA 2.572 58.397 55.803 0.037 0.000 0.850 365 Q CB -0.722 28.028 28.738 0.020 0.000 0.901 365 Q HN 0.597 nan 8.270 nan 0.000 0.422 366 T N 0.789 115.372 114.554 0.048 0.000 2.777 366 T HA -0.083 4.266 4.350 -0.000 0.000 0.266 366 T C 1.584 176.330 174.700 0.076 0.000 1.040 366 T CA 1.218 63.352 62.100 0.056 0.000 1.141 366 T CB -0.112 68.783 68.868 0.045 0.000 0.868 366 T HN 0.298 nan 8.240 nan 0.000 0.444 367 R N 0.825 121.375 120.500 0.084 0.000 2.120 367 R HA 0.051 4.391 4.340 -0.000 0.000 0.234 367 R C 2.333 178.716 176.300 0.139 0.000 1.123 367 R CA 0.983 57.156 56.100 0.121 0.000 0.975 367 R CB -0.826 29.563 30.300 0.149 0.000 0.866 367 R HN 0.450 nan 8.270 nan 0.000 0.446 368 I N 0.616 121.267 120.570 0.136 0.000 2.235 368 I HA -0.187 3.983 4.170 -0.000 0.000 0.241 368 I C 2.425 178.648 176.117 0.178 0.000 1.085 368 I CA 1.759 63.167 61.300 0.181 0.000 1.378 368 I CB -0.399 37.709 38.000 0.179 0.000 1.076 368 I HN 0.231 nan 8.210 nan 0.000 0.415 369 T N -2.073 112.563 114.554 0.138 0.000 3.051 369 T HA 0.148 4.497 4.350 -0.000 0.000 0.255 369 T C 0.900 175.654 174.700 0.090 0.000 1.085 369 T CA 0.061 62.233 62.100 0.121 0.000 1.109 369 T CB 0.072 69.003 68.868 0.104 0.000 0.921 369 T HN 0.124 nan 8.240 nan 0.000 0.488 370 K N 0.000 120.448 120.400 0.080 0.000 2.780 370 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 370 K CA 0.000 56.325 56.287 0.062 0.000 0.838 370 K CB 0.000 32.532 32.500 0.053 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543