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 1anf_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 YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM 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 0.000 176.560 176.600 -0.067 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 1 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 2 I N -1.231 119.307 120.570 -0.053 0.000 4.907 2 I HA 0.042 4.214 4.170 0.002 0.000 0.038 2 I C 1.813 177.905 176.117 -0.042 0.000 0.635 2 I CA 5.399 66.672 61.300 -0.045 0.000 0.207 2 I CB -2.246 35.724 38.000 -0.050 0.000 0.321 2 I HN 2.567 nan 8.210 nan 0.000 0.150 3 E N -2.028 118.145 120.200 -0.045 0.000 3.242 3 E HA 0.243 4.594 4.350 0.002 0.000 0.415 3 E C 1.479 178.063 176.600 -0.027 0.000 1.511 3 E CA 4.979 61.353 56.400 -0.042 0.000 1.206 3 E CB -2.124 27.543 29.700 -0.055 0.000 1.484 3 E HN 3.533 nan 8.360 nan 0.000 0.468 4 E N -3.445 116.742 120.200 -0.021 0.000 1.032 4 E HA 0.563 4.914 4.350 0.002 0.000 0.150 4 E C 1.659 178.254 176.600 -0.007 0.000 2.423 4 E CA 1.159 57.552 56.400 -0.013 0.000 1.557 4 E CB -0.973 28.722 29.700 -0.009 0.000 0.788 4 E HN 2.182 nan 8.360 nan 0.000 0.928 5 G N 1.043 109.842 108.800 -0.001 0.000 5.580 5 G HA2 0.485 4.446 3.960 0.002 0.000 0.197 5 G HA3 0.485 4.446 3.960 0.002 0.000 0.197 5 G C 0.016 174.925 174.900 0.015 0.000 0.741 5 G CA 0.954 46.058 45.100 0.008 0.000 0.692 5 G HN 0.774 nan 8.290 nan 0.000 0.300 6 K N -0.380 120.026 120.400 0.010 0.000 2.263 6 K HA 0.887 5.208 4.320 0.002 0.000 0.249 6 K C -1.315 175.280 176.600 -0.008 0.000 1.076 6 K CA -1.081 55.214 56.287 0.014 0.000 0.884 6 K CB 1.511 34.015 32.500 0.006 0.000 1.394 6 K HN -0.016 nan 8.250 nan 0.000 0.476 7 L N 1.557 122.760 121.223 -0.033 0.000 2.381 7 L HA 0.544 4.885 4.340 0.002 0.000 0.274 7 L C -1.253 175.558 176.870 -0.098 0.000 0.988 7 L CA -1.311 53.464 54.840 -0.109 0.000 0.824 7 L CB 2.108 44.023 42.059 -0.240 0.000 1.263 7 L HN 0.392 nan 8.230 nan 0.000 0.410 8 V N 4.707 124.568 119.914 -0.088 0.000 2.487 8 V HA 0.520 4.641 4.120 0.002 0.000 0.298 8 V C -0.116 175.963 176.094 -0.025 0.000 1.028 8 V CA -0.322 61.965 62.300 -0.023 0.000 0.860 8 V CB 2.248 34.071 31.823 -0.000 0.000 0.991 8 V HN 0.517 nan 8.190 nan 0.000 0.427 9 I N 3.649 124.267 120.570 0.079 0.000 2.474 9 I HA 0.496 4.667 4.170 0.002 0.000 0.294 9 I C -1.217 175.148 176.117 0.414 0.000 1.005 9 I CA -0.386 61.014 61.300 0.166 0.000 1.113 9 I CB 2.191 40.269 38.000 0.130 0.000 1.289 9 I HN 0.494 nan 8.210 nan 0.000 0.436 10 W N 7.197 128.560 121.300 0.104 0.000 2.532 10 W HA 0.704 5.365 4.660 0.002 0.000 0.321 10 W C -0.501 176.124 176.519 0.178 0.000 1.037 10 W CA -0.970 56.431 57.345 0.093 0.000 1.220 10 W CB 1.357 30.856 29.460 0.064 0.000 1.361 10 W HN 0.196 nan 8.180 nan 0.000 0.468 11 I N 3.044 123.784 120.570 0.283 0.000 2.894 11 I HA 0.376 4.547 4.170 0.002 0.000 0.302 11 I C -0.257 175.944 176.117 0.141 0.000 1.188 11 I CA -0.888 60.519 61.300 0.179 0.000 1.014 11 I CB 1.752 39.691 38.000 -0.102 0.000 1.242 11 I HN 0.220 nan 8.210 nan 0.000 0.430 12 N N 3.233 122.003 118.700 0.117 0.000 2.441 12 N HA 0.184 4.925 4.740 0.002 0.000 0.251 12 N C 1.007 176.514 175.510 -0.005 0.000 1.242 12 N CA 1.139 54.219 53.050 0.051 0.000 0.898 12 N CB 1.529 39.947 38.487 -0.115 0.000 1.100 12 N HN 0.763 nan 8.380 nan 0.000 0.443 13 G N 0.960 109.749 108.800 -0.018 0.000 2.470 13 G HA2 -0.234 3.727 3.960 0.002 0.000 0.220 13 G HA3 -0.234 3.727 3.960 0.002 0.000 0.220 13 G C 0.669 175.563 174.900 -0.010 0.000 1.121 13 G CA 0.907 45.986 45.100 -0.035 0.000 0.766 13 G HN 0.812 nan 8.290 nan 0.000 0.553 14 D N -0.246 120.050 120.400 -0.173 0.000 2.328 14 D HA 0.069 4.711 4.640 0.002 0.000 0.226 14 D C 0.752 176.950 176.300 -0.169 0.000 1.066 14 D CA 0.165 54.028 54.000 -0.229 0.000 0.861 14 D CB 0.175 40.658 40.800 -0.529 0.000 0.912 14 D HN 0.039 nan 8.370 nan 0.000 0.521 15 K N 0.012 120.337 120.400 -0.124 0.000 2.210 15 K HA 0.566 4.887 4.320 0.002 0.000 0.236 15 K C 0.731 177.251 176.600 -0.133 0.000 1.016 15 K CA -0.887 55.340 56.287 -0.100 0.000 0.913 15 K CB 0.822 33.244 32.500 -0.130 0.000 1.141 15 K HN 0.003 nan 8.250 nan 0.000 0.462 16 G N 1.797 110.515 108.800 -0.137 0.000 3.064 16 G HA2 0.169 4.130 3.960 0.002 0.000 0.286 16 G HA3 0.169 4.130 3.960 0.002 0.000 0.286 16 G C 0.662 175.450 174.900 -0.187 0.000 0.834 16 G CA -0.288 44.679 45.100 -0.221 0.000 1.856 16 G HN 0.592 nan 8.290 nan 0.000 0.559 17 Y N 0.267 120.483 120.300 -0.139 0.000 2.352 17 Y HA -0.090 4.461 4.550 0.002 0.000 0.292 17 Y C 2.003 177.866 175.900 -0.062 0.000 1.136 17 Y CA 1.104 59.132 58.100 -0.122 0.000 1.227 17 Y CB -0.491 37.883 38.460 -0.143 0.000 0.991 17 Y HN 0.422 nan 8.280 nan 0.000 0.545 18 N N 0.570 119.160 118.700 -0.184 0.000 2.250 18 N HA -0.011 4.730 4.740 0.002 0.000 0.181 18 N C 2.212 177.708 175.510 -0.023 0.000 1.017 18 N CA 0.786 53.811 53.050 -0.041 0.000 0.866 18 N CB -0.425 38.003 38.487 -0.099 0.000 0.985 18 N HN 0.515 nan 8.380 nan 0.000 0.429 19 G N 1.321 110.085 108.800 -0.059 0.000 2.442 19 G HA2 -0.230 3.731 3.960 0.002 0.000 0.219 19 G HA3 -0.230 3.731 3.960 0.002 0.000 0.219 19 G C 1.441 176.350 174.900 0.015 0.000 1.141 19 G CA 0.488 45.576 45.100 -0.021 0.000 0.763 19 G HN 0.141 nan 8.290 nan 0.000 0.554 20 L N 1.392 122.623 121.223 0.014 0.000 2.017 20 L HA 0.141 4.482 4.340 0.002 0.000 0.208 20 L C 3.111 180.053 176.870 0.120 0.000 1.073 20 L CA 2.187 57.061 54.840 0.056 0.000 0.745 20 L CB -0.824 41.221 42.059 -0.022 0.000 0.894 20 L HN 0.236 nan 8.230 nan 0.000 0.432 21 A N -0.681 122.204 122.820 0.108 0.000 1.940 21 A HA -0.267 4.054 4.320 0.002 0.000 0.219 21 A C 2.104 179.755 177.584 0.112 0.000 1.176 21 A CA 1.995 54.102 52.037 0.117 0.000 0.631 21 A CB -0.698 18.372 19.000 0.117 0.000 0.814 21 A HN 0.650 nan 8.150 nan 0.000 0.446 22 E N -0.412 119.842 120.200 0.090 0.000 2.153 22 E HA -0.098 4.253 4.350 0.002 0.000 0.194 22 E C 1.846 178.511 176.600 0.108 0.000 0.988 22 E CA 1.246 57.695 56.400 0.082 0.000 0.811 22 E CB -0.236 29.497 29.700 0.054 0.000 0.746 22 E HN 0.464 nan 8.360 nan 0.000 0.466 23 V N 0.609 120.598 119.914 0.125 0.000 2.488 23 V HA -0.087 4.034 4.120 0.002 0.000 0.246 23 V C 2.353 178.606 176.094 0.266 0.000 1.046 23 V CA 1.680 64.072 62.300 0.153 0.000 1.053 23 V CB -0.894 30.981 31.823 0.086 0.000 0.679 23 V HN 0.391 nan 8.190 nan 0.000 0.458 24 G N -0.020 108.974 108.800 0.323 0.000 2.442 24 G HA2 -0.256 3.705 3.960 0.002 0.000 0.219 24 G HA3 -0.256 3.705 3.960 0.002 0.000 0.219 24 G C 1.659 176.718 174.900 0.265 0.000 1.141 24 G CA 0.832 46.150 45.100 0.364 0.000 0.763 24 G HN 0.452 nan 8.290 nan 0.000 0.554 25 K N 0.553 121.060 120.400 0.178 0.000 2.063 25 K HA -0.130 4.191 4.320 0.002 0.000 0.208 25 K C 2.262 178.930 176.600 0.112 0.000 1.048 25 K CA 1.577 57.937 56.287 0.122 0.000 0.928 25 K CB -0.091 32.465 32.500 0.094 0.000 0.713 25 K HN 0.526 nan 8.250 nan 0.000 0.442 26 K N -0.375 120.110 120.400 0.142 0.000 2.437 26 K HA 0.009 4.330 4.320 0.002 0.000 0.198 26 K C 1.312 177.979 176.600 0.113 0.000 1.024 26 K CA 0.163 56.533 56.287 0.138 0.000 1.148 26 K CB 0.092 32.691 32.500 0.166 0.000 0.860 26 K HN -0.027 nan 8.250 nan 0.000 0.515 27 F N 2.018 121.906 119.950 -0.103 0.000 2.274 27 F HA 0.122 4.650 4.527 0.001 0.000 0.288 27 F C 2.137 177.810 175.800 -0.212 0.000 1.069 27 F CA 1.000 58.736 58.000 -0.440 0.000 1.343 27 F CB 0.104 38.930 39.000 -0.290 0.000 1.089 27 F HN 0.223 nan 8.300 nan 0.000 0.517 28 E N 0.464 120.606 120.200 -0.096 0.000 2.150 28 E HA -0.236 4.116 4.350 0.002 0.000 0.193 28 E C 2.139 178.678 176.600 -0.102 0.000 0.985 28 E CA 1.152 57.488 56.400 -0.106 0.000 0.814 28 E CB -0.334 29.384 29.700 0.030 0.000 0.752 28 E HN 0.394 nan 8.360 nan 0.000 0.466 29 K N 0.033 120.401 120.400 -0.053 0.000 2.366 29 K HA -0.122 4.199 4.320 0.002 0.000 0.198 29 K C 1.092 177.664 176.600 -0.046 0.000 1.044 29 K CA 1.339 57.612 56.287 -0.025 0.000 0.973 29 K CB 0.226 32.735 32.500 0.015 0.000 0.767 29 K HN 0.130 nan 8.250 nan 0.000 0.475 30 D N -1.054 119.287 120.400 -0.100 0.000 2.469 30 D HA 0.012 4.653 4.640 0.002 0.000 0.215 30 D C 0.746 176.931 176.300 -0.191 0.000 1.154 30 D CA 0.374 54.325 54.000 -0.082 0.000 0.832 30 D CB 0.822 41.646 40.800 0.040 0.000 1.008 30 D HN -0.020 nan 8.370 nan 0.000 0.506 31 T N -2.257 112.126 114.554 -0.285 0.000 3.151 31 T HA 0.311 4.662 4.350 0.002 0.000 0.257 31 T C 1.206 175.771 174.700 -0.224 0.000 0.872 31 T CA 0.896 62.790 62.100 -0.343 0.000 0.873 31 T CB 0.061 68.415 68.868 -0.856 0.000 1.272 31 T HN 0.211 nan 8.240 nan 0.000 0.543 32 G N 1.596 110.291 108.800 -0.175 0.000 2.199 32 G HA2 -0.190 3.771 3.960 0.002 0.000 0.254 32 G HA3 -0.190 3.771 3.960 0.002 0.000 0.254 32 G C -0.106 174.749 174.900 -0.076 0.000 0.982 32 G CA 0.251 45.293 45.100 -0.097 0.000 0.632 32 G HN 0.530 nan 8.290 nan 0.000 0.529 33 I N 2.181 122.683 120.570 -0.114 0.000 2.312 33 I HA 0.354 4.525 4.170 0.002 0.000 0.291 33 I C 0.748 176.896 176.117 0.052 0.000 1.031 33 I CA -0.752 60.547 61.300 -0.003 0.000 1.293 33 I CB 1.437 39.508 38.000 0.118 0.000 1.403 33 I HN 0.300 nan 8.210 nan 0.000 0.484 34 K N 6.485 126.912 120.400 0.045 0.000 2.205 34 K HA 0.576 4.897 4.320 0.002 0.000 0.279 34 K C -1.108 175.530 176.600 0.063 0.000 1.027 34 K CA -0.532 55.789 56.287 0.057 0.000 0.932 34 K CB 1.306 33.825 32.500 0.032 0.000 1.032 34 K HN 0.340 nan 8.250 nan 0.000 0.466 35 V N 2.849 122.807 119.914 0.073 0.000 2.427 35 V HA 0.241 4.362 4.120 0.002 0.000 0.286 35 V C -0.277 175.826 176.094 0.015 0.000 1.034 35 V CA -0.738 61.566 62.300 0.007 0.000 0.893 35 V CB 1.615 33.425 31.823 -0.022 0.000 0.982 35 V HN 0.901 nan 8.190 nan 0.000 0.452 36 T N 4.167 118.723 114.554 0.004 0.000 2.770 36 T HA 0.480 4.832 4.350 0.002 0.000 0.283 36 T C -0.342 174.386 174.700 0.047 0.000 0.988 36 T CA -0.301 61.817 62.100 0.030 0.000 0.957 36 T CB 1.393 70.282 68.868 0.036 0.000 0.930 36 T HN 0.352 nan 8.240 nan 0.000 0.443 37 V N 4.954 124.905 119.914 0.063 0.000 2.350 37 V HA 0.388 4.509 4.120 0.002 0.000 0.276 37 V C 0.116 176.248 176.094 0.064 0.000 1.028 37 V CA -0.540 61.811 62.300 0.085 0.000 0.860 37 V CB 1.049 32.933 31.823 0.102 0.000 0.990 37 V HN 0.838 nan 8.190 nan 0.000 0.453 38 E N 3.269 123.507 120.200 0.064 0.000 2.299 38 E HA 0.585 4.936 4.350 0.002 0.000 0.265 38 E C -1.177 175.301 176.600 -0.203 0.000 0.911 38 E CA -0.845 55.467 56.400 -0.145 0.000 0.789 38 E CB 2.301 31.846 29.700 -0.257 0.000 1.246 38 E HN 0.966 nan 8.360 nan 0.000 0.427 39 H N -1.444 117.380 119.070 -0.410 0.000 2.379 39 H HA 0.341 4.898 4.556 0.002 0.000 0.229 39 H C -2.715 172.368 175.328 -0.407 0.000 1.423 39 H CA -2.254 53.553 56.048 -0.403 0.000 1.375 39 H CB -0.327 29.138 29.762 -0.495 0.000 1.592 39 H HN 0.144 nan 8.280 nan 0.000 0.507 40 P HA 0.050 nan 4.420 nan 0.000 0.269 40 P C -0.175 176.926 177.300 -0.331 0.000 1.215 40 P CA -0.128 62.630 63.100 -0.570 0.000 0.780 40 P CB 1.079 32.258 31.700 -0.867 0.000 0.898 41 D N 1.230 121.481 120.400 -0.249 0.000 2.399 41 D HA 0.090 4.731 4.640 0.002 0.000 0.241 41 D C 0.413 176.633 176.300 -0.132 0.000 1.133 41 D CA 0.391 54.306 54.000 -0.141 0.000 0.890 41 D CB 0.120 40.847 40.800 -0.121 0.000 1.201 41 D HN 0.171 nan 8.370 nan 0.000 0.432 42 K N 0.460 120.807 120.400 -0.088 0.000 3.035 42 K HA -0.198 4.123 4.320 0.002 0.000 0.262 42 K C 0.847 177.367 176.600 -0.134 0.000 1.024 42 K CA 0.273 56.494 56.287 -0.111 0.000 0.748 42 K CB -1.405 31.034 32.500 -0.103 0.000 1.247 42 K HN 0.488 nan 8.250 nan 0.000 0.482 43 L N -0.627 120.524 121.223 -0.119 0.000 2.201 43 L HA -0.067 4.274 4.340 0.002 0.000 0.212 43 L C 2.046 178.917 176.870 0.002 0.000 1.105 43 L CA 1.930 56.737 54.840 -0.056 0.000 0.775 43 L CB -0.414 41.646 42.059 0.001 0.000 0.913 43 L HN 0.324 nan 8.230 nan 0.000 0.440 44 E N 1.168 121.179 120.200 -0.314 0.000 2.338 44 E HA -0.283 4.068 4.350 0.002 0.000 0.197 44 E C 1.778 178.284 176.600 -0.157 0.000 1.007 44 E CA 1.548 57.654 56.400 -0.489 0.000 0.849 44 E CB -0.171 28.639 29.700 -1.484 0.000 0.774 44 E HN 0.880 nan 8.360 nan 0.000 0.506 45 E N 0.659 120.775 120.200 -0.139 0.000 2.162 45 E HA -0.032 4.319 4.350 0.002 0.000 0.193 45 E C 1.732 178.328 176.600 -0.008 0.000 0.953 45 E CA 0.275 56.638 56.400 -0.061 0.000 0.849 45 E CB 0.181 29.820 29.700 -0.102 0.000 0.810 45 E HN -0.100 nan 8.360 nan 0.000 0.470 46 K N 0.400 120.814 120.400 0.023 0.000 2.097 46 K HA -0.060 4.261 4.320 0.002 0.000 0.205 46 K C 1.737 178.438 176.600 0.169 0.000 1.050 46 K CA 0.906 57.245 56.287 0.087 0.000 0.938 46 K CB -0.825 31.736 32.500 0.101 0.000 0.718 46 K HN 0.190 nan 8.250 nan 0.000 0.442 47 F N 2.706 122.703 119.950 0.078 0.000 2.065 47 F HA -0.174 4.354 4.527 0.002 0.000 0.298 47 F C -1.077 174.559 175.800 -0.272 0.000 1.112 47 F CA 1.304 59.221 58.000 -0.138 0.000 1.212 47 F CB -1.141 37.624 39.000 -0.391 0.000 0.975 47 F HN 0.081 nan 8.300 nan 0.000 0.476 48 P HA -0.177 nan 4.420 nan 0.000 0.218 48 P C 1.273 178.376 177.300 -0.330 0.000 1.149 48 P CA 1.835 64.696 63.100 -0.398 0.000 0.817 48 P CB -0.239 31.416 31.700 -0.074 0.000 0.785 49 Q N -0.131 119.543 119.800 -0.211 0.000 1.990 49 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 49 Q C 2.286 178.166 176.000 -0.199 0.000 0.980 49 Q CA 1.961 57.670 55.803 -0.156 0.000 0.832 49 Q CB -1.040 27.646 28.738 -0.086 0.000 0.897 49 Q HN 0.221 nan 8.270 nan 0.000 0.427 50 V N -1.520 118.270 119.914 -0.207 0.000 2.548 50 V HA 0.012 4.133 4.120 0.002 0.000 0.249 50 V C 2.031 177.915 176.094 -0.350 0.000 1.055 50 V CA 1.592 63.767 62.300 -0.207 0.000 1.065 50 V CB -0.777 30.981 31.823 -0.108 0.000 0.681 50 V HN 0.296 nan 8.190 nan 0.000 0.462 51 A N 0.495 122.943 122.820 -0.620 0.000 2.014 51 A HA 0.256 4.577 4.320 0.002 0.000 0.218 51 A C 2.468 179.787 177.584 -0.440 0.000 1.163 51 A CA 1.701 53.311 52.037 -0.711 0.000 0.652 51 A CB -0.866 17.242 19.000 -1.487 0.000 0.808 51 A HN 0.984 nan 8.150 nan 0.000 0.449 52 A N -0.087 122.503 122.820 -0.382 0.000 1.933 52 A HA -0.120 4.201 4.320 0.002 0.000 0.218 52 A C 2.311 179.789 177.584 -0.178 0.000 1.175 52 A CA 2.262 54.155 52.037 -0.240 0.000 0.628 52 A CB -1.273 17.607 19.000 -0.201 0.000 0.814 52 A HN 0.813 nan 8.150 nan 0.000 0.444 53 T N -3.751 110.697 114.554 -0.176 0.000 3.215 53 T HA 0.364 4.715 4.350 0.002 0.000 0.254 53 T C 1.304 175.926 174.700 -0.130 0.000 1.149 53 T CA 1.115 63.137 62.100 -0.130 0.000 1.042 53 T CB -0.416 68.386 68.868 -0.110 0.000 0.966 53 T HN 1.773 nan 8.240 nan 0.000 0.534 54 G N 1.544 110.247 108.800 -0.162 0.000 2.159 54 G HA2 -0.242 3.719 3.960 0.002 0.000 0.256 54 G HA3 -0.242 3.719 3.960 0.002 0.000 0.256 54 G C -0.111 174.702 174.900 -0.146 0.000 0.977 54 G CA 0.522 45.539 45.100 -0.138 0.000 0.652 54 G HN 0.892 nan 8.290 nan 0.000 0.531 55 D N -1.315 118.977 120.400 -0.180 0.000 2.568 55 D HA 0.766 5.407 4.640 0.002 0.000 0.219 55 D C 1.160 177.310 176.300 -0.249 0.000 1.239 55 D CA 0.560 54.459 54.000 -0.168 0.000 1.096 55 D CB 0.245 40.976 40.800 -0.115 0.000 1.198 55 D HN 1.646 nan 8.370 nan 0.000 0.620 56 G N -1.018 107.628 108.800 -0.256 0.000 2.548 56 G HA2 0.056 4.017 3.960 0.002 0.000 0.208 56 G HA3 0.056 4.017 3.960 0.002 0.000 0.208 56 G C -2.656 171.932 174.900 -0.520 0.000 1.308 56 G CA -0.366 44.454 45.100 -0.467 0.000 0.924 56 G HN 0.723 nan 8.290 nan 0.000 0.540 57 P HA 0.401 nan 4.420 nan 0.000 0.276 57 P C -0.017 177.096 177.300 -0.312 0.000 1.252 57 P CA 0.040 62.755 63.100 -0.641 0.000 0.802 57 P CB 0.850 31.958 31.700 -0.988 0.000 1.035 58 D N -0.226 120.048 120.400 -0.209 0.000 2.123 58 D HA 0.011 4.652 4.640 0.002 0.000 0.200 58 D C 0.693 176.909 176.300 -0.141 0.000 0.976 58 D CA 1.158 55.073 54.000 -0.142 0.000 0.831 58 D CB 0.040 40.767 40.800 -0.121 0.000 0.974 58 D HN 0.344 nan 8.370 nan 0.000 0.469 59 I N -0.483 119.991 120.570 -0.159 0.000 2.582 59 I HA 0.450 4.621 4.170 0.002 0.000 0.292 59 I C -1.855 174.203 176.117 -0.098 0.000 1.066 59 I CA -1.108 60.110 61.300 -0.135 0.000 1.053 59 I CB 2.037 39.969 38.000 -0.113 0.000 1.241 59 I HN -0.246 nan 8.210 nan 0.000 0.421 60 I N 7.230 127.691 120.570 -0.182 0.000 2.465 60 I HA 0.546 4.717 4.170 0.002 0.000 0.291 60 I C -1.702 174.462 176.117 0.079 0.000 1.014 60 I CA -0.200 61.029 61.300 -0.117 0.000 1.093 60 I CB 1.559 39.106 38.000 -0.755 0.000 1.267 60 I HN 0.422 nan 8.210 nan 0.000 0.431 61 F N 7.473 127.556 119.950 0.223 0.000 2.444 61 F HA 0.597 5.126 4.527 0.003 0.000 0.342 61 F C -0.512 175.556 175.800 0.446 0.000 1.121 61 F CA -0.411 57.764 58.000 0.292 0.000 0.997 61 F CB 1.340 40.445 39.000 0.174 0.000 1.130 61 F HN 0.421 nan 8.300 nan 0.000 0.454 62 W N 1.875 123.428 121.300 0.422 0.000 3.005 62 W HA 0.670 5.331 4.660 0.002 0.000 0.343 62 W C -1.249 175.372 176.519 0.171 0.000 1.243 62 W CA -1.296 56.241 57.345 0.321 0.000 1.186 62 W CB 1.681 31.379 29.460 0.398 0.000 1.453 62 W HN 0.675 nan 8.180 nan 0.000 0.575 63 A N 1.158 123.773 122.820 -0.343 0.000 2.507 63 A HA 0.005 4.326 4.320 0.002 0.000 0.235 63 A C 0.930 178.547 177.584 0.054 0.000 1.070 63 A CA 1.196 53.137 52.037 -0.159 0.000 0.768 63 A CB -0.168 18.671 19.000 -0.269 0.000 1.011 63 A HN 0.818 nan 8.150 nan 0.000 0.502 64 H N 0.105 119.135 119.070 -0.066 0.000 2.521 64 H HA -0.090 4.467 4.556 0.002 0.000 0.286 64 H C 1.198 176.591 175.328 0.107 0.000 1.034 64 H CA 1.121 57.099 56.048 -0.118 0.000 1.278 64 H CB -0.068 29.602 29.762 -0.155 0.000 1.386 64 H HN 0.741 nan 8.280 nan 0.000 0.567 65 D N 1.348 121.433 120.400 -0.526 0.000 2.221 65 D HA -0.208 4.433 4.640 0.002 0.000 0.204 65 D C 1.594 177.875 176.300 -0.031 0.000 0.982 65 D CA 0.784 54.629 54.000 -0.258 0.000 0.857 65 D CB -0.199 40.514 40.800 -0.144 0.000 0.934 65 D HN 0.382 nan 8.370 nan 0.000 0.475 66 R N -0.747 119.796 120.500 0.072 0.000 2.200 66 R HA 0.073 4.414 4.340 0.002 0.000 0.208 66 R C 2.046 178.012 176.300 -0.557 0.000 1.033 66 R CA 0.028 55.973 56.100 -0.258 0.000 1.000 66 R CB -0.596 29.464 30.300 -0.400 0.000 0.906 66 R HN 0.252 nan 8.270 nan 0.000 0.462 67 F N 0.583 120.303 119.950 -0.383 0.000 2.186 67 F HA -0.005 4.523 4.527 0.002 0.000 0.299 67 F C 2.525 178.140 175.800 -0.308 0.000 1.090 67 F CA 1.269 59.113 58.000 -0.260 0.000 1.307 67 F CB -1.056 37.935 39.000 -0.015 0.000 1.019 67 F HN 0.114 nan 8.300 nan 0.000 0.489 68 G N -0.209 108.479 108.800 -0.187 0.000 2.440 68 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 68 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 68 G C 2.070 176.603 174.900 -0.612 0.000 1.154 68 G CA 0.983 45.744 45.100 -0.566 0.000 0.767 68 G HN 0.518 nan 8.290 nan 0.000 0.552 69 G N -0.433 108.155 108.800 -0.354 0.000 2.394 69 G HA2 -0.107 3.854 3.960 0.002 0.000 0.215 69 G HA3 -0.107 3.854 3.960 0.002 0.000 0.215 69 G C 1.625 176.453 174.900 -0.120 0.000 1.165 69 G CA 0.888 45.855 45.100 -0.222 0.000 0.784 69 G HN 0.356 nan 8.290 nan 0.000 0.535 70 Y N 1.403 121.597 120.300 -0.178 0.000 2.145 70 Y HA 0.037 4.588 4.550 0.002 0.000 0.286 70 Y C 3.151 178.968 175.900 -0.138 0.000 1.145 70 Y CA 0.175 58.192 58.100 -0.139 0.000 1.148 70 Y CB -1.205 37.137 38.460 -0.197 0.000 0.981 70 Y HN 0.261 nan 8.280 nan 0.000 0.507 71 A N -0.023 122.764 122.820 -0.054 0.000 1.883 71 A HA -0.288 4.033 4.320 0.002 0.000 0.217 71 A C 2.300 179.852 177.584 -0.053 0.000 1.186 71 A CA 1.987 53.971 52.037 -0.089 0.000 0.624 71 A CB -0.998 17.849 19.000 -0.255 0.000 0.822 71 A HN 0.542 nan 8.150 nan 0.000 0.444 72 Q N -0.237 119.475 119.800 -0.147 0.000 2.170 72 Q HA -0.129 4.212 4.340 0.002 0.000 0.203 72 Q C 1.576 177.603 176.000 0.045 0.000 0.976 72 Q CA 1.682 57.516 55.803 0.051 0.000 0.858 72 Q CB -0.137 28.640 28.738 0.065 0.000 0.907 72 Q HN 0.562 nan 8.270 nan 0.000 0.433 73 S N -0.613 115.098 115.700 0.018 0.000 2.603 73 S HA 0.144 4.615 4.470 0.002 0.000 0.220 73 S C 0.822 175.422 174.600 0.001 0.000 0.967 73 S CA 0.549 58.757 58.200 0.012 0.000 0.920 73 S CB 0.323 63.528 63.200 0.009 0.000 0.773 73 S HN 0.696 nan 8.310 nan 0.000 0.529 74 G N 1.519 110.330 108.800 0.018 0.000 2.272 74 G HA2 -0.232 3.729 3.960 0.002 0.000 0.280 74 G HA3 -0.232 3.729 3.960 0.002 0.000 0.280 74 G C 0.352 175.252 174.900 0.000 0.000 1.067 74 G CA 0.243 45.354 45.100 0.019 0.000 0.902 74 G HN 0.534 nan 8.290 nan 0.000 0.500 75 L N -1.445 119.783 121.223 0.009 0.000 2.640 75 L HA 0.447 4.788 4.340 0.002 0.000 0.230 75 L C 1.120 178.030 176.870 0.067 0.000 1.123 75 L CA 0.195 55.027 54.840 -0.014 0.000 0.900 75 L CB 0.122 42.122 42.059 -0.098 0.000 1.146 75 L HN 0.242 nan 8.230 nan 0.000 0.484 76 L N -0.347 120.918 121.223 0.070 0.000 2.354 76 L HA 0.704 5.045 4.340 0.002 0.000 0.269 76 L C -0.037 176.873 176.870 0.066 0.000 1.005 76 L CA -0.704 54.182 54.840 0.076 0.000 0.819 76 L CB 2.015 44.134 42.059 0.100 0.000 1.311 76 L HN -0.139 nan 8.230 nan 0.000 0.423 77 A N 1.243 124.100 122.820 0.061 0.000 2.316 77 A HA 0.343 4.664 4.320 0.002 0.000 0.284 77 A C -0.176 177.446 177.584 0.064 0.000 1.115 77 A CA -0.348 51.721 52.037 0.054 0.000 0.812 77 A CB 0.611 19.637 19.000 0.044 0.000 1.064 77 A HN 0.785 nan 8.150 nan 0.000 0.489 78 E N 1.884 122.116 120.200 0.052 0.000 2.316 78 E HA 0.374 4.725 4.350 0.002 0.000 0.275 78 E C -0.315 176.296 176.600 0.019 0.000 1.029 78 E CA -0.399 56.026 56.400 0.042 0.000 0.871 78 E CB 0.326 30.047 29.700 0.035 0.000 1.022 78 E HN 0.571 nan 8.360 nan 0.000 0.418 79 I N 1.313 121.876 120.570 -0.013 0.000 2.676 79 I HA 0.520 4.691 4.170 0.002 0.000 0.309 79 I C -0.478 175.588 176.117 -0.086 0.000 0.990 79 I CA -0.695 60.574 61.300 -0.052 0.000 1.168 79 I CB 2.129 40.019 38.000 -0.182 0.000 1.343 79 I HN 0.454 nan 8.210 nan 0.000 0.482 80 T N 1.382 115.890 114.554 -0.076 0.000 3.135 80 T HA 0.557 4.908 4.350 0.002 0.000 0.357 80 T C -2.674 171.975 174.700 -0.085 0.000 1.112 80 T CA -1.134 60.913 62.100 -0.088 0.000 1.290 80 T CB 0.291 69.133 68.868 -0.043 0.000 1.018 80 T HN 0.544 nan 8.240 nan 0.000 0.527 81 P HA 0.486 nan 4.420 nan 0.000 0.290 81 P C -0.686 176.583 177.300 -0.051 0.000 1.275 81 P CA -0.470 62.586 63.100 -0.074 0.000 0.841 81 P CB 0.929 32.608 31.700 -0.035 0.000 1.042 82 D N 1.052 121.474 120.400 0.038 0.000 2.312 82 D HA 0.074 4.715 4.640 0.002 0.000 0.248 82 D C 1.036 177.357 176.300 0.034 0.000 1.086 82 D CA -0.750 53.259 54.000 0.014 0.000 0.948 82 D CB 0.968 41.786 40.800 0.030 0.000 1.162 82 D HN 0.443 nan 8.370 nan 0.000 0.446 83 K N 0.071 120.458 120.400 -0.021 0.000 2.318 83 K HA -0.289 4.032 4.320 0.002 0.000 0.204 83 K C 1.439 178.047 176.600 0.014 0.000 1.044 83 K CA 1.878 58.146 56.287 -0.033 0.000 0.932 83 K CB -0.289 32.191 32.500 -0.034 0.000 0.734 83 K HN 0.373 nan 8.250 nan 0.000 0.473 84 A N 0.772 123.625 122.820 0.055 0.000 1.855 84 A HA 0.011 4.332 4.320 0.002 0.000 0.213 84 A C 1.996 179.639 177.584 0.098 0.000 1.195 84 A CA 0.845 52.918 52.037 0.060 0.000 0.610 84 A CB -0.763 18.275 19.000 0.064 0.000 0.837 84 A HN 0.465 nan 8.150 nan 0.000 0.444 85 F N 0.778 120.757 119.950 0.048 0.000 2.171 85 F HA -0.190 4.338 4.527 0.002 0.000 0.300 85 F C 2.439 178.353 175.800 0.191 0.000 1.090 85 F CA 2.150 60.221 58.000 0.118 0.000 1.293 85 F CB -0.312 38.782 39.000 0.156 0.000 1.013 85 F HN 0.300 nan 8.300 nan 0.000 0.486 86 Q N -0.231 119.743 119.800 0.290 0.000 2.181 86 Q HA -0.261 4.080 4.340 0.002 0.000 0.205 86 Q C 1.737 177.868 176.000 0.218 0.000 0.980 86 Q CA 1.775 57.678 55.803 0.167 0.000 0.862 86 Q CB -0.314 28.232 28.738 -0.320 0.000 0.905 86 Q HN 0.387 nan 8.270 nan 0.000 0.429 87 D N 0.186 120.618 120.400 0.054 0.000 2.218 87 D HA -0.109 4.532 4.640 0.002 0.000 0.204 87 D C 1.257 177.526 176.300 -0.051 0.000 0.976 87 D CA 1.002 55.007 54.000 0.008 0.000 0.853 87 D CB 0.140 40.933 40.800 -0.011 0.000 0.939 87 D HN 0.107 nan 8.370 nan 0.000 0.481 88 K N -0.712 119.607 120.400 -0.135 0.000 2.365 88 K HA 0.031 4.352 4.320 0.002 0.000 0.199 88 K C 0.394 176.857 176.600 -0.227 0.000 1.045 88 K CA 0.388 56.537 56.287 -0.230 0.000 0.962 88 K CB 0.515 32.768 32.500 -0.412 0.000 0.759 88 K HN 0.177 nan 8.250 nan 0.000 0.469 89 L N 0.787 121.943 121.223 -0.111 0.000 2.334 89 L HA 0.297 4.638 4.340 0.002 0.000 0.273 89 L C -0.269 176.554 176.870 -0.078 0.000 1.013 89 L CA -1.103 53.650 54.840 -0.145 0.000 0.816 89 L CB 0.842 42.780 42.059 -0.202 0.000 1.278 89 L HN -0.026 nan 8.230 nan 0.000 0.431 90 Y N 2.914 123.162 120.300 -0.086 0.000 2.620 90 Y HA 0.011 4.562 4.550 0.002 0.000 0.330 90 Y C -1.131 174.739 175.900 -0.050 0.000 1.186 90 Y CA -1.046 57.043 58.100 -0.017 0.000 1.467 90 Y CB 0.061 38.520 38.460 -0.001 0.000 1.262 90 Y HN 0.422 nan 8.280 nan 0.000 0.550 91 P HA -0.234 nan 4.420 nan 0.000 0.218 91 P C 1.440 178.869 177.300 0.216 0.000 1.149 91 P CA 1.540 64.827 63.100 0.311 0.000 0.817 91 P CB -0.181 31.678 31.700 0.265 0.000 0.785 92 F N 1.395 121.430 119.950 0.142 0.000 2.333 92 F HA -0.089 4.439 4.527 0.001 0.000 0.300 92 F C 1.955 177.771 175.800 0.026 0.000 1.083 92 F CA 1.642 59.681 58.000 0.065 0.000 1.395 92 F CB -2.157 36.853 39.000 0.018 0.000 1.056 92 F HN -0.085 nan 8.300 nan 0.000 0.529 93 T N -3.297 110.700 114.554 -0.927 0.000 2.951 93 T HA -0.165 4.186 4.350 0.002 0.000 0.268 93 T C 1.530 175.973 174.700 -0.429 0.000 1.073 93 T CA 1.017 62.620 62.100 -0.828 0.000 1.134 93 T CB -1.105 67.244 68.868 -0.866 0.000 0.884 93 T HN 0.572 nan 8.240 nan 0.000 0.479 94 W N 1.706 122.903 121.300 -0.172 0.000 2.467 94 W HA 0.148 4.810 4.660 0.002 0.000 0.275 94 W C 2.001 178.482 176.519 -0.064 0.000 1.239 94 W CA 0.056 57.347 57.345 -0.089 0.000 1.266 94 W CB 0.003 29.438 29.460 -0.042 0.000 1.112 94 W HN 0.206 nan 8.180 nan 0.000 0.576 95 D N 0.093 120.595 120.400 0.169 0.000 2.178 95 D HA -0.127 4.514 4.640 0.002 0.000 0.202 95 D C 2.205 178.553 176.300 0.081 0.000 0.974 95 D CA 1.577 55.655 54.000 0.129 0.000 0.841 95 D CB -0.622 40.256 40.800 0.130 0.000 0.953 95 D HN 0.111 nan 8.370 nan 0.000 0.478 96 A N 0.462 123.266 122.820 -0.028 0.000 2.067 96 A HA -0.072 4.249 4.320 0.002 0.000 0.219 96 A C 1.879 179.446 177.584 -0.029 0.000 1.158 96 A CA 1.229 53.174 52.037 -0.154 0.000 0.661 96 A CB -0.141 18.558 19.000 -0.502 0.000 0.801 96 A HN 0.221 nan 8.150 nan 0.000 0.452 97 V N -3.500 116.428 119.914 0.024 0.000 3.043 97 V HA 0.446 4.567 4.120 0.002 0.000 0.357 97 V C 0.215 176.407 176.094 0.163 0.000 1.372 97 V CA -0.554 61.790 62.300 0.074 0.000 1.214 97 V CB -0.734 31.078 31.823 -0.018 0.000 1.224 97 V HN 0.330 nan 8.190 nan 0.000 0.507 98 R N 0.930 121.537 120.500 0.179 0.000 2.338 98 R HA 0.577 4.918 4.340 0.002 0.000 0.317 98 R C -1.711 174.744 176.300 0.259 0.000 0.968 98 R CA -0.697 55.515 56.100 0.186 0.000 0.849 98 R CB 1.743 32.127 30.300 0.140 0.000 1.128 98 R HN 0.519 nan 8.270 nan 0.000 0.448 99 Y N 3.577 123.937 120.300 0.100 0.000 2.329 99 Y HA 0.182 4.733 4.550 0.002 0.000 0.328 99 Y C -0.521 175.423 175.900 0.073 0.000 0.992 99 Y CA -1.003 57.155 58.100 0.097 0.000 1.151 99 Y CB 0.977 39.502 38.460 0.107 0.000 1.150 99 Y HN 0.889 nan 8.280 nan 0.000 0.450 100 N N 4.208 122.703 118.700 -0.341 0.000 2.740 100 N HA -0.232 4.509 4.740 0.002 0.000 0.248 100 N C 0.923 176.379 175.510 -0.090 0.000 1.062 100 N CA 0.806 53.688 53.050 -0.280 0.000 0.704 100 N CB -0.987 37.256 38.487 -0.406 0.000 0.968 100 N HN 1.269 nan 8.380 nan 0.000 0.547 101 G N -1.534 107.250 108.800 -0.027 0.000 2.245 101 G HA2 -0.388 3.573 3.960 0.002 0.000 0.264 101 G HA3 -0.388 3.573 3.960 0.002 0.000 0.264 101 G C 0.199 175.112 174.900 0.022 0.000 0.985 101 G CA 0.946 46.050 45.100 0.005 0.000 0.625 101 G HN 0.298 nan 8.290 nan 0.000 0.536 102 K N 0.282 120.707 120.400 0.043 0.000 2.118 102 K HA 0.646 4.967 4.320 0.002 0.000 0.264 102 K C 0.652 177.301 176.600 0.081 0.000 1.000 102 K CA -0.705 55.613 56.287 0.051 0.000 0.929 102 K CB 1.104 33.649 32.500 0.075 0.000 1.021 102 K HN 0.284 nan 8.250 nan 0.000 0.463 103 L N 3.556 124.805 121.223 0.044 0.000 2.305 103 L HA 0.348 4.689 4.340 0.002 0.000 0.281 103 L C 1.336 178.255 176.870 0.081 0.000 1.085 103 L CA -0.191 54.690 54.840 0.069 0.000 0.813 103 L CB 0.419 42.480 42.059 0.003 0.000 1.157 103 L HN 0.621 nan 8.230 nan 0.000 0.436 104 I N -0.211 120.438 120.570 0.131 0.000 4.147 104 I HA 0.657 4.828 4.170 0.002 0.000 0.329 104 I C 0.241 176.471 176.117 0.190 0.000 1.424 104 I CA -0.192 61.204 61.300 0.160 0.000 1.127 104 I CB 0.547 38.684 38.000 0.228 0.000 1.128 104 I HN 0.524 nan 8.210 nan 0.000 0.417 105 A N 0.293 123.167 122.820 0.090 0.000 2.544 105 A HA 0.667 4.988 4.320 0.002 0.000 0.291 105 A C -2.166 175.361 177.584 -0.095 0.000 1.055 105 A CA -0.441 51.621 52.037 0.042 0.000 0.651 105 A CB 0.611 19.617 19.000 0.011 0.000 1.296 105 A HN 0.172 nan 8.150 nan 0.000 0.431 106 Y N 0.817 121.096 120.300 -0.035 0.000 2.341 106 Y HA 0.488 5.039 4.550 0.002 0.000 0.340 106 Y C -2.183 173.564 175.900 -0.255 0.000 0.997 106 Y CA -1.890 56.145 58.100 -0.108 0.000 1.149 106 Y CB 1.321 39.749 38.460 -0.054 0.000 1.171 106 Y HN 0.379 nan 8.280 nan 0.000 0.494 107 P HA 0.149 nan 4.420 nan 0.000 0.280 107 P C -0.053 177.142 177.300 -0.175 0.000 1.244 107 P CA 0.023 62.940 63.100 -0.304 0.000 0.784 107 P CB 1.346 32.743 31.700 -0.504 0.000 0.913 108 I N 0.927 121.449 120.570 -0.080 0.000 3.443 108 I HA 0.389 4.560 4.170 0.002 0.000 0.277 108 I C 0.903 177.037 176.117 0.028 0.000 1.169 108 I CA 0.316 61.629 61.300 0.021 0.000 1.419 108 I CB -0.749 37.337 38.000 0.144 0.000 1.331 108 I HN 0.318 nan 8.210 nan 0.000 0.458 109 A N 0.473 123.305 122.820 0.020 0.000 2.612 109 A HA 0.670 4.991 4.320 0.002 0.000 0.293 109 A C -1.421 176.193 177.584 0.050 0.000 1.075 109 A CA -0.365 51.705 52.037 0.053 0.000 0.680 109 A CB 1.583 20.635 19.000 0.088 0.000 1.279 109 A HN -0.174 nan 8.150 nan 0.000 0.411 110 V N 1.844 121.808 119.914 0.082 0.000 2.328 110 V HA 0.383 4.504 4.120 0.002 0.000 0.278 110 V C -0.248 175.928 176.094 0.137 0.000 1.021 110 V CA -0.254 62.121 62.300 0.126 0.000 0.838 110 V CB 0.889 32.823 31.823 0.186 0.000 0.999 110 V HN 0.836 nan 8.190 nan 0.000 0.447 111 E N 3.542 123.847 120.200 0.175 0.000 2.151 111 E HA 0.780 5.131 4.350 0.002 0.000 0.275 111 E C -0.359 176.378 176.600 0.228 0.000 0.936 111 E CA -0.489 56.039 56.400 0.212 0.000 0.777 111 E CB 2.237 32.125 29.700 0.313 0.000 1.108 111 E HN 0.788 nan 8.360 nan 0.000 0.401 112 A N 3.583 126.490 122.820 0.146 0.000 2.486 112 A HA 0.481 4.802 4.320 0.002 0.000 0.300 112 A C -0.766 176.840 177.584 0.037 0.000 1.048 112 A CA -0.725 51.383 52.037 0.117 0.000 0.696 112 A CB 0.869 19.926 19.000 0.096 0.000 1.278 112 A HN 0.582 nan 8.150 nan 0.000 0.405 113 L N 1.412 122.630 121.223 -0.008 0.000 2.439 113 L HA 0.421 4.762 4.340 0.002 0.000 0.269 113 L C 0.589 177.455 176.870 -0.006 0.000 1.179 113 L CA 0.159 54.971 54.840 -0.045 0.000 0.828 113 L CB 1.196 43.191 42.059 -0.106 0.000 1.106 113 L HN 0.735 nan 8.230 nan 0.000 0.467 114 S N 1.759 117.467 115.700 0.013 0.000 2.632 114 S HA 0.494 4.965 4.470 0.002 0.000 0.289 114 S C -0.847 173.756 174.600 0.005 0.000 1.115 114 S CA -0.664 57.557 58.200 0.035 0.000 0.889 114 S CB 2.022 65.288 63.200 0.110 0.000 1.116 114 S HN 0.407 nan 8.310 nan 0.000 0.486 115 L N 2.799 124.016 121.223 -0.010 0.000 2.319 115 L HA 0.519 4.860 4.340 0.002 0.000 0.280 115 L C -1.370 175.536 176.870 0.060 0.000 1.099 115 L CA -0.205 54.614 54.840 -0.034 0.000 0.828 115 L CB 0.177 42.181 42.059 -0.091 0.000 1.150 115 L HN 0.617 nan 8.230 nan 0.000 0.442 116 I N 5.959 126.539 120.570 0.017 0.000 2.378 116 I HA 0.316 4.487 4.170 0.002 0.000 0.291 116 I C -0.911 175.290 176.117 0.140 0.000 0.992 116 I CA -0.696 60.608 61.300 0.008 0.000 1.154 116 I CB 1.447 39.280 38.000 -0.279 0.000 1.315 116 I HN 0.468 nan 8.210 nan 0.000 0.448 117 Y N 3.899 124.297 120.300 0.164 0.000 2.576 117 Y HA 0.522 5.073 4.550 0.003 0.000 0.346 117 Y C -0.703 175.441 175.900 0.406 0.000 1.018 117 Y CA -1.676 56.599 58.100 0.292 0.000 1.050 117 Y CB 0.799 39.329 38.460 0.117 0.000 1.280 117 Y HN 0.440 nan 8.280 nan 0.000 0.474 118 N N 2.361 121.254 118.700 0.322 0.000 2.415 118 N HA 0.123 4.864 4.740 0.002 0.000 0.246 118 N C 0.146 175.674 175.510 0.029 0.000 1.078 118 N CA -0.033 53.030 53.050 0.021 0.000 0.942 118 N CB 1.036 39.417 38.487 -0.176 0.000 1.140 118 N HN 0.882 nan 8.380 nan 0.000 0.501 119 K N 1.734 122.079 120.400 -0.092 0.000 2.280 119 K HA -0.094 4.227 4.320 0.002 0.000 0.202 119 K C 0.359 176.974 176.600 0.024 0.000 1.047 119 K CA 1.096 57.370 56.287 -0.022 0.000 0.942 119 K CB 0.387 32.826 32.500 -0.101 0.000 0.739 119 K HN 0.514 nan 8.250 nan 0.000 0.457 120 D N 0.133 120.528 120.400 -0.009 0.000 2.213 120 D HA -0.029 4.612 4.640 0.002 0.000 0.205 120 D C 1.672 177.974 176.300 0.003 0.000 0.961 120 D CA 0.828 54.822 54.000 -0.011 0.000 0.853 120 D CB 0.189 40.968 40.800 -0.034 0.000 0.967 120 D HN 0.145 nan 8.370 nan 0.000 0.496 121 L N -0.600 120.628 121.223 0.010 0.000 2.307 121 L HA 0.102 4.443 4.340 0.002 0.000 0.211 121 L C 0.344 177.247 176.870 0.056 0.000 1.099 121 L CA 0.324 55.177 54.840 0.022 0.000 0.816 121 L CB 0.529 42.595 42.059 0.012 0.000 0.952 121 L HN -0.067 nan 8.230 nan 0.000 0.455 122 L N 0.379 121.665 121.223 0.104 0.000 2.457 122 L HA 0.301 4.642 4.340 0.002 0.000 0.259 122 L C -1.714 175.280 176.870 0.206 0.000 1.377 122 L CA -1.070 53.850 54.840 0.134 0.000 0.887 122 L CB 1.161 43.323 42.059 0.172 0.000 1.085 122 L HN -0.275 nan 8.230 nan 0.000 0.509 123 P HA -0.121 nan 4.420 nan 0.000 0.216 123 P C -0.356 177.037 177.300 0.154 0.000 1.150 123 P CA 1.171 64.361 63.100 0.150 0.000 0.843 123 P CB 0.209 31.948 31.700 0.066 0.000 0.787 124 N N 0.797 119.515 118.700 0.030 0.000 2.443 124 N HA 0.281 5.022 4.740 0.002 0.000 0.269 124 N C -2.523 172.847 175.510 -0.232 0.000 0.985 124 N CA -1.770 51.223 53.050 -0.096 0.000 0.921 124 N CB 1.179 39.626 38.487 -0.066 0.000 1.195 124 N HN 0.159 nan 8.380 nan 0.000 0.492 125 P HA 0.314 nan 4.420 nan 0.000 0.275 125 P C -2.615 174.499 177.300 -0.309 0.000 1.228 125 P CA -1.102 61.662 63.100 -0.560 0.000 0.786 125 P CB -0.061 31.022 31.700 -1.028 0.000 0.927 126 P HA 0.217 nan 4.420 nan 0.000 0.271 126 P C 0.348 177.532 177.300 -0.192 0.000 1.218 126 P CA -0.010 62.985 63.100 -0.176 0.000 0.780 126 P CB 0.491 32.100 31.700 -0.151 0.000 0.901 127 K N -0.493 119.822 120.400 -0.142 0.000 2.367 127 K HA 0.198 4.519 4.320 0.002 0.000 0.194 127 K C 0.205 176.735 176.600 -0.116 0.000 1.027 127 K CA 0.565 56.774 56.287 -0.130 0.000 1.075 127 K CB 0.443 32.886 32.500 -0.096 0.000 0.845 127 K HN 0.403 nan 8.250 nan 0.000 0.529 128 T N -1.557 112.930 114.554 -0.111 0.000 2.912 128 T HA 0.150 4.502 4.350 0.002 0.000 0.299 128 T C -0.429 174.248 174.700 -0.038 0.000 1.052 128 T CA -0.714 61.357 62.100 -0.050 0.000 0.996 128 T CB 0.700 69.558 68.868 -0.017 0.000 1.070 128 T HN 0.173 nan 8.240 nan 0.000 0.465 129 W N 1.239 122.505 121.300 -0.057 0.000 2.374 129 W HA -0.032 4.629 4.660 0.002 0.000 0.288 129 W C 1.945 178.480 176.519 0.027 0.000 1.218 129 W CA 0.736 58.043 57.345 -0.063 0.000 1.245 129 W CB 0.114 29.405 29.460 -0.282 0.000 1.126 129 W HN 0.764 nan 8.180 nan 0.000 0.545 130 E N 0.165 120.484 120.200 0.199 0.000 2.204 130 E HA -0.222 4.129 4.350 0.002 0.000 0.195 130 E C 1.737 178.465 176.600 0.213 0.000 0.990 130 E CA 1.571 58.112 56.400 0.236 0.000 0.821 130 E CB -0.528 29.242 29.700 0.117 0.000 0.750 130 E HN 0.480 nan 8.360 nan 0.000 0.477 131 E N 0.434 120.707 120.200 0.122 0.000 2.445 131 E HA 0.003 4.354 4.350 0.002 0.000 0.189 131 E C 1.429 178.065 176.600 0.061 0.000 1.069 131 E CA 0.023 56.465 56.400 0.070 0.000 0.871 131 E CB -0.063 29.649 29.700 0.020 0.000 0.991 131 E HN 0.300 nan 8.360 nan 0.000 0.481 132 I N 1.358 121.999 120.570 0.119 0.000 2.286 132 I HA -0.094 4.077 4.170 0.002 0.000 0.245 132 I C -0.600 175.502 176.117 -0.026 0.000 1.104 132 I CA 0.488 61.834 61.300 0.077 0.000 1.397 132 I CB -1.016 37.088 38.000 0.173 0.000 1.072 132 I HN 0.115 nan 8.210 nan 0.000 0.417 133 P HA -0.183 nan 4.420 nan 0.000 0.215 133 P C 1.545 178.693 177.300 -0.253 0.000 1.157 133 P CA 1.829 64.649 63.100 -0.468 0.000 0.868 133 P CB -0.019 31.475 31.700 -0.342 0.000 0.788 134 A N -0.519 122.261 122.820 -0.067 0.000 1.883 134 A HA -0.204 4.117 4.320 0.002 0.000 0.217 134 A C 2.156 179.746 177.584 0.009 0.000 1.186 134 A CA 1.605 53.641 52.037 -0.002 0.000 0.624 134 A CB -1.756 17.253 19.000 0.016 0.000 0.822 134 A HN 0.132 nan 8.150 nan 0.000 0.444 135 L N 0.456 121.678 121.223 -0.001 0.000 2.042 135 L HA -0.185 4.156 4.340 0.002 0.000 0.210 135 L C 1.930 178.821 176.870 0.036 0.000 1.076 135 L CA 2.738 57.586 54.840 0.014 0.000 0.749 135 L CB -1.041 41.021 42.059 0.005 0.000 0.893 135 L HN 0.559 nan 8.230 nan 0.000 0.432 136 D N -1.130 119.295 120.400 0.041 0.000 2.117 136 D HA -0.194 4.447 4.640 0.002 0.000 0.197 136 D C 2.075 178.464 176.300 0.149 0.000 0.987 136 D CA 1.124 55.198 54.000 0.123 0.000 0.829 136 D CB 0.128 41.070 40.800 0.237 0.000 0.961 136 D HN 0.175 nan 8.370 nan 0.000 0.460 137 K N 0.488 120.979 120.400 0.152 0.000 2.020 137 K HA -0.220 4.101 4.320 0.002 0.000 0.212 137 K C 2.133 178.780 176.600 0.079 0.000 1.050 137 K CA 1.253 57.621 56.287 0.135 0.000 0.929 137 K CB -0.477 32.091 32.500 0.113 0.000 0.714 137 K HN 0.405 nan 8.250 nan 0.000 0.443 138 E N 0.954 121.190 120.200 0.060 0.000 2.077 138 E HA -0.156 4.195 4.350 0.002 0.000 0.193 138 E C 2.233 178.857 176.600 0.040 0.000 0.989 138 E CA 0.880 57.305 56.400 0.042 0.000 0.800 138 E CB 0.015 29.735 29.700 0.033 0.000 0.746 138 E HN 0.227 nan 8.360 nan 0.000 0.452 139 L N 0.299 121.551 121.223 0.048 0.000 2.109 139 L HA -0.126 4.215 4.340 0.002 0.000 0.207 139 L C 2.613 179.508 176.870 0.041 0.000 1.086 139 L CA 0.882 55.748 54.840 0.043 0.000 0.760 139 L CB -0.169 41.922 42.059 0.052 0.000 0.910 139 L HN -0.010 nan 8.230 nan 0.000 0.437 140 K N 0.265 120.696 120.400 0.052 0.000 2.209 140 K HA -0.104 4.217 4.320 0.002 0.000 0.204 140 K C 1.972 178.590 176.600 0.029 0.000 1.048 140 K CA 1.192 57.506 56.287 0.044 0.000 0.940 140 K CB -0.248 32.286 32.500 0.057 0.000 0.729 140 K HN 0.277 nan 8.250 nan 0.000 0.451 141 A N 0.347 123.185 122.820 0.029 0.000 2.066 141 A HA -0.109 4.212 4.320 0.002 0.000 0.218 141 A C 1.735 179.329 177.584 0.017 0.000 1.157 141 A CA 1.266 53.316 52.037 0.022 0.000 0.670 141 A CB -0.220 18.795 19.000 0.024 0.000 0.804 141 A HN 0.224 nan 8.150 nan 0.000 0.453 142 K N -0.955 119.456 120.400 0.018 0.000 2.440 142 K HA 0.275 4.596 4.320 0.002 0.000 0.206 142 K C 0.874 177.480 176.600 0.010 0.000 1.025 142 K CA 0.649 56.944 56.287 0.013 0.000 1.135 142 K CB -0.321 32.187 32.500 0.014 0.000 0.856 142 K HN 0.596 nan 8.250 nan 0.000 0.502 143 G N 1.922 110.729 108.800 0.012 0.000 2.168 143 G HA2 -0.265 3.696 3.960 0.002 0.000 0.263 143 G HA3 -0.265 3.696 3.960 0.002 0.000 0.263 143 G C -0.091 174.817 174.900 0.013 0.000 0.977 143 G CA 0.697 45.804 45.100 0.010 0.000 0.659 143 G HN 0.351 nan 8.290 nan 0.000 0.533 144 K N -0.060 120.352 120.400 0.019 0.000 2.450 144 K HA 0.793 5.114 4.320 0.002 0.000 0.248 144 K C 0.335 176.960 176.600 0.042 0.000 1.056 144 K CA 0.135 56.437 56.287 0.024 0.000 0.974 144 K CB 1.503 34.015 32.500 0.020 0.000 1.334 144 K HN 0.691 nan 8.250 nan 0.000 0.516 145 S N -1.885 113.849 115.700 0.056 0.000 2.564 145 S HA 0.544 5.015 4.470 0.002 0.000 0.274 145 S C 0.405 175.063 174.600 0.097 0.000 1.124 145 S CA -0.496 57.754 58.200 0.083 0.000 0.869 145 S CB 1.759 65.013 63.200 0.089 0.000 1.105 145 S HN 0.582 nan 8.310 nan 0.000 0.472 146 A N 0.633 123.520 122.820 0.112 0.000 1.872 146 A HA 0.481 4.803 4.320 0.002 0.000 0.214 146 A C 0.556 178.222 177.584 0.136 0.000 1.187 146 A CA 1.230 53.332 52.037 0.107 0.000 0.614 146 A CB -0.565 18.490 19.000 0.091 0.000 0.826 146 A HN 1.216 nan 8.150 nan 0.000 0.442 147 L N -1.421 119.901 121.223 0.165 0.000 2.482 147 L HA 0.689 5.030 4.340 0.002 0.000 0.263 147 L C -1.347 175.664 176.870 0.236 0.000 0.957 147 L CA -0.177 54.791 54.840 0.212 0.000 0.836 147 L CB 1.909 44.098 42.059 0.218 0.000 1.324 147 L HN 0.258 nan 8.230 nan 0.000 0.406 148 M N 5.474 125.227 119.600 0.255 0.000 2.324 148 M HA 0.551 5.032 4.480 0.002 0.000 0.288 148 M C -1.639 174.807 176.300 0.244 0.000 1.097 148 M CA -0.335 55.069 55.300 0.173 0.000 0.928 148 M CB 2.178 34.839 32.600 0.101 0.000 1.648 148 M HN 0.661 nan 8.290 nan 0.000 0.460 149 F N 0.520 120.485 119.950 0.025 0.000 2.711 149 F HA 0.556 5.084 4.527 0.001 0.000 0.313 149 F C -0.580 175.163 175.800 -0.096 0.000 1.141 149 F CA -1.288 56.686 58.000 -0.044 0.000 0.941 149 F CB 0.715 39.755 39.000 0.065 0.000 1.349 149 F HN 0.489 nan 8.300 nan 0.000 0.464 150 N N 1.770 120.339 118.700 -0.218 0.000 2.429 150 N HA 0.113 4.854 4.740 0.002 0.000 0.271 150 N C 0.175 175.583 175.510 -0.171 0.000 1.272 150 N CA 0.162 53.020 53.050 -0.320 0.000 0.921 150 N CB 0.424 38.523 38.487 -0.647 0.000 1.128 150 N HN 0.809 nan 8.380 nan 0.000 0.481 151 L N 2.094 123.203 121.223 -0.190 0.000 2.585 151 L HA 0.085 4.426 4.340 0.002 0.000 0.226 151 L C 1.472 178.371 176.870 0.048 0.000 1.113 151 L CA 0.106 54.889 54.840 -0.096 0.000 0.876 151 L CB 0.027 41.971 42.059 -0.192 0.000 1.072 151 L HN 0.443 nan 8.230 nan 0.000 0.468 152 Q N -0.066 119.766 119.800 0.054 0.000 2.269 152 Q HA 0.080 4.421 4.340 0.002 0.000 0.201 152 Q C 0.376 176.474 176.000 0.164 0.000 0.946 152 Q CA 0.767 56.622 55.803 0.087 0.000 0.877 152 Q CB 0.275 29.049 28.738 0.059 0.000 0.963 152 Q HN 0.264 nan 8.270 nan 0.000 0.472 153 E N 1.451 121.809 120.200 0.263 0.000 2.113 153 E HA 0.153 4.504 4.350 0.002 0.000 0.273 153 E C -1.747 175.148 176.600 0.493 0.000 0.924 153 E CA -2.111 54.516 56.400 0.378 0.000 0.764 153 E CB 1.681 31.697 29.700 0.527 0.000 1.104 153 E HN -0.047 nan 8.360 nan 0.000 0.406 154 P HA -0.192 nan 4.420 nan 0.000 0.221 154 P C 1.314 178.995 177.300 0.635 0.000 1.145 154 P CA 0.886 64.283 63.100 0.496 0.000 0.795 154 P CB 0.126 32.135 31.700 0.514 0.000 0.775 155 Y N 0.140 120.593 120.300 0.256 0.000 2.256 155 Y HA -0.184 4.367 4.550 0.001 0.000 0.288 155 Y C 1.956 177.983 175.900 0.212 0.000 1.155 155 Y CA 1.563 59.751 58.100 0.146 0.000 1.203 155 Y CB -0.948 37.365 38.460 -0.245 0.000 0.980 155 Y HN -0.213 nan 8.280 nan 0.000 0.530 156 F N -0.870 119.374 119.950 0.490 0.000 2.416 156 F HA -0.078 4.450 4.527 0.002 0.000 0.296 156 F C 2.536 178.571 175.800 0.391 0.000 1.099 156 F CA 1.470 59.725 58.000 0.424 0.000 1.427 156 F CB -0.643 38.713 39.000 0.592 0.000 1.079 156 F HN 0.080 nan 8.300 nan 0.000 0.536 157 T N -3.299 111.636 114.554 0.635 0.000 3.035 157 T HA -0.176 4.176 4.350 0.002 0.000 0.259 157 T C 1.932 176.811 174.700 0.299 0.000 1.078 157 T CA 0.167 62.547 62.100 0.467 0.000 1.132 157 T CB -0.841 68.280 68.868 0.421 0.000 0.900 157 T HN 0.502 nan 8.240 nan 0.000 0.480 158 W N 3.182 124.610 121.300 0.213 0.000 2.325 158 W HA -0.102 4.558 4.660 0.001 0.000 0.299 158 W C -1.615 174.912 176.519 0.014 0.000 1.215 158 W CA 1.357 58.790 57.345 0.147 0.000 1.244 158 W CB -1.070 28.578 29.460 0.314 0.000 1.140 158 W HN 0.297 nan 8.180 nan 0.000 0.523 159 P HA -0.222 nan 4.420 nan 0.000 0.216 159 P C 2.071 179.214 177.300 -0.261 0.000 1.150 159 P CA 1.582 64.594 63.100 -0.147 0.000 0.837 159 P CB -0.526 31.179 31.700 0.008 0.000 0.786 160 L N -1.234 119.798 121.223 -0.318 0.000 2.131 160 L HA -0.046 4.295 4.340 0.002 0.000 0.206 160 L C 2.301 178.830 176.870 -0.569 0.000 1.087 160 L CA 1.236 55.726 54.840 -0.584 0.000 0.767 160 L CB -0.473 41.065 42.059 -0.868 0.000 0.917 160 L HN -0.117 nan 8.230 nan 0.000 0.441 161 I N 0.059 120.309 120.570 -0.533 0.000 2.226 161 I HA -0.252 3.919 4.170 0.002 0.000 0.245 161 I C 2.634 178.347 176.117 -0.673 0.000 1.100 161 I CA 1.220 62.187 61.300 -0.555 0.000 1.374 161 I CB -0.362 37.325 38.000 -0.522 0.000 1.057 161 I HN 0.247 nan 8.210 nan 0.000 0.413 162 A N 0.493 122.731 122.820 -0.970 0.000 2.067 162 A HA 0.058 4.379 4.320 0.002 0.000 0.217 162 A C 2.523 179.897 177.584 -0.350 0.000 1.156 162 A CA 1.159 52.739 52.037 -0.762 0.000 0.683 162 A CB -0.557 17.849 19.000 -0.991 0.000 0.808 162 A HN 0.390 nan 8.150 nan 0.000 0.455 163 A N 0.346 123.016 122.820 -0.249 0.000 1.884 163 A HA -0.269 4.052 4.320 0.002 0.000 0.219 163 A C 1.741 179.316 177.584 -0.015 0.000 1.197 163 A CA 2.231 54.224 52.037 -0.074 0.000 0.637 163 A CB -0.607 18.409 19.000 0.026 0.000 0.827 163 A HN 0.449 nan 8.150 nan 0.000 0.450 164 D N -2.600 117.819 120.400 0.031 0.000 2.325 164 D HA 0.347 4.988 4.640 0.002 0.000 0.225 164 D C 0.923 177.220 176.300 -0.005 0.000 1.096 164 D CA 1.094 55.103 54.000 0.015 0.000 0.844 164 D CB -0.044 40.786 40.800 0.051 0.000 0.925 164 D HN 0.561 nan 8.370 nan 0.000 0.513 165 G N -1.284 107.504 108.800 -0.021 0.000 2.318 165 G HA2 -0.093 3.868 3.960 0.002 0.000 0.172 165 G HA3 -0.093 3.868 3.960 0.002 0.000 0.172 165 G C 0.739 175.669 174.900 0.051 0.000 1.002 165 G CA -0.237 44.883 45.100 0.034 0.000 0.697 165 G HN 0.534 nan 8.290 nan 0.000 0.483 166 G N 0.134 108.876 108.800 -0.098 0.000 2.614 166 G HA2 0.643 4.605 3.960 0.002 0.000 0.239 166 G HA3 0.643 4.605 3.960 0.002 0.000 0.239 166 G C -0.274 174.641 174.900 0.024 0.000 1.240 166 G CA 0.569 45.579 45.100 -0.151 0.000 0.842 166 G HN 1.586 nan 8.290 nan 0.000 0.584 167 Y N -2.444 117.944 120.300 0.147 0.000 2.592 167 Y HA 0.686 5.237 4.550 0.002 0.000 0.334 167 Y C 0.552 176.601 175.900 0.248 0.000 1.136 167 Y CA -0.783 57.471 58.100 0.257 0.000 1.042 167 Y CB 0.682 39.221 38.460 0.133 0.000 1.325 167 Y HN 0.706 nan 8.280 nan 0.000 0.457 168 A N 1.587 124.545 122.820 0.230 0.000 1.858 168 A HA 0.365 4.686 4.320 0.002 0.000 0.215 168 A C -0.414 176.847 177.584 -0.540 0.000 1.320 168 A CA 1.067 52.791 52.037 -0.522 0.000 0.601 168 A CB -0.416 17.892 19.000 -1.153 0.000 0.976 168 A HN 0.559 nan 8.150 nan 0.000 0.470 169 F N -0.749 119.317 119.950 0.193 0.000 2.507 169 F HA 0.541 5.069 4.527 0.002 0.000 0.325 169 F C 0.004 176.082 175.800 0.463 0.000 1.116 169 F CA -1.159 57.018 58.000 0.295 0.000 0.930 169 F CB 1.664 40.730 39.000 0.110 0.000 1.146 169 F HN 0.038 nan 8.300 nan 0.000 0.447 170 K N 2.389 123.109 120.400 0.533 0.000 2.416 170 K HA 0.071 4.392 4.320 0.002 0.000 0.283 170 K C -1.342 175.407 176.600 0.248 0.000 1.037 170 K CA 0.024 56.442 56.287 0.218 0.000 0.995 170 K CB -0.005 32.561 32.500 0.110 0.000 0.938 170 K HN 0.550 nan 8.250 nan 0.000 0.475 171 Y N 3.584 123.887 120.300 0.006 0.000 2.504 171 Y HA 0.263 4.814 4.550 0.002 0.000 0.351 171 Y C -0.815 174.989 175.900 -0.160 0.000 0.988 171 Y CA -0.374 57.570 58.100 -0.261 0.000 1.239 171 Y CB 0.578 38.849 38.460 -0.315 0.000 1.128 171 Y HN 0.664 nan 8.280 nan 0.000 0.525 172 E N 5.577 125.399 120.200 -0.630 0.000 2.265 172 E HA 0.226 4.577 4.350 0.002 0.000 0.262 172 E C -0.804 175.536 176.600 -0.432 0.000 0.889 172 E CA -0.603 55.581 56.400 -0.361 0.000 0.789 172 E CB 0.355 29.947 29.700 -0.180 0.000 1.221 172 E HN 0.691 nan 8.360 nan 0.000 0.414 173 N N 3.968 122.478 118.700 -0.316 0.000 2.586 173 N HA -0.259 4.482 4.740 0.002 0.000 0.282 173 N C 0.798 176.136 175.510 -0.287 0.000 1.171 173 N CA 1.137 54.059 53.050 -0.213 0.000 0.733 173 N CB -1.183 37.230 38.487 -0.125 0.000 0.910 173 N HN 1.144 nan 8.380 nan 0.000 0.548 174 G N 0.255 108.874 108.800 -0.301 0.000 2.196 174 G HA2 -0.401 3.560 3.960 0.002 0.000 0.268 174 G HA3 -0.401 3.560 3.960 0.002 0.000 0.268 174 G C 0.089 174.779 174.900 -0.350 0.000 0.975 174 G CA 1.336 46.336 45.100 -0.167 0.000 0.648 174 G HN 1.158 nan 8.290 nan 0.000 0.538 175 K N -1.132 118.787 120.400 -0.802 0.000 2.548 175 K HA 0.509 4.830 4.320 0.002 0.000 0.282 175 K C -1.423 174.728 176.600 -0.749 0.000 1.006 175 K CA -1.119 54.822 56.287 -0.577 0.000 0.892 175 K CB 0.658 33.036 32.500 -0.202 0.000 1.499 175 K HN 0.055 nan 8.250 nan 0.000 0.433 176 Y N 1.149 121.363 120.300 -0.143 0.000 2.359 176 Y HA 0.153 4.704 4.550 0.002 0.000 0.334 176 Y C 0.309 176.179 175.900 -0.051 0.000 1.058 176 Y CA 0.146 58.235 58.100 -0.018 0.000 1.244 176 Y CB 0.885 39.370 38.460 0.042 0.000 1.187 176 Y HN 0.506 nan 8.280 nan 0.000 0.510 177 D N 4.518 125.009 120.400 0.152 0.000 2.365 177 D HA 0.056 4.697 4.640 0.002 0.000 0.237 177 D C 0.941 177.380 176.300 0.231 0.000 1.190 177 D CA -0.227 53.849 54.000 0.128 0.000 0.867 177 D CB 0.554 41.413 40.800 0.098 0.000 1.050 177 D HN 0.656 nan 8.370 nan 0.000 0.491 178 I N 1.135 121.768 120.570 0.104 0.000 2.916 178 I HA -0.029 4.142 4.170 0.002 0.000 0.267 178 I C 1.159 177.422 176.117 0.245 0.000 1.263 178 I CA 0.689 62.033 61.300 0.074 0.000 1.471 178 I CB 0.116 38.046 38.000 -0.117 0.000 1.089 178 I HN -0.030 nan 8.210 nan 0.000 0.468 179 K N 0.522 121.039 120.400 0.195 0.000 2.355 179 K HA 0.180 4.501 4.320 0.002 0.000 0.198 179 K C -0.084 176.628 176.600 0.186 0.000 1.039 179 K CA 0.253 56.640 56.287 0.166 0.000 1.075 179 K CB -0.025 32.537 32.500 0.104 0.000 0.870 179 K HN 0.306 nan 8.250 nan 0.000 0.540 180 D N 1.410 121.957 120.400 0.246 0.000 2.473 180 D HA 0.171 4.812 4.640 0.002 0.000 0.226 180 D C -0.962 175.541 176.300 0.338 0.000 1.089 180 D CA -0.389 53.768 54.000 0.261 0.000 0.883 180 D CB 0.571 41.517 40.800 0.243 0.000 1.029 180 D HN -0.308 nan 8.370 nan 0.000 0.517 181 V N 2.276 122.278 119.914 0.146 0.000 2.667 181 V HA 0.749 4.870 4.120 0.002 0.000 0.308 181 V C 1.104 176.952 176.094 -0.410 0.000 1.048 181 V CA -0.796 61.450 62.300 -0.090 0.000 0.928 181 V CB 2.088 33.847 31.823 -0.108 0.000 1.004 181 V HN 0.634 nan 8.190 nan 0.000 0.444 182 G N 1.287 109.568 108.800 -0.865 0.000 4.828 182 G HA2 0.349 4.310 3.960 0.002 0.000 0.294 182 G HA3 0.349 4.310 3.960 0.002 0.000 0.294 182 G C 0.551 175.177 174.900 -0.456 0.000 1.288 182 G CA 0.509 44.916 45.100 -1.154 0.000 0.987 182 G HN 0.806 nan 8.290 nan 0.000 0.587 183 V N -2.978 116.806 119.914 -0.216 0.000 3.354 183 V HA 0.226 4.347 4.120 0.002 0.000 0.258 183 V C 1.014 177.079 176.094 -0.047 0.000 1.159 183 V CA 1.580 63.866 62.300 -0.023 0.000 1.125 183 V CB 0.745 32.596 31.823 0.048 0.000 0.774 183 V HN 0.170 nan 8.190 nan 0.000 0.464 184 D N 1.312 121.666 120.400 -0.078 0.000 2.501 184 D HA 0.145 4.786 4.640 0.002 0.000 0.224 184 D C 0.528 176.799 176.300 -0.048 0.000 1.202 184 D CA -0.176 53.796 54.000 -0.047 0.000 0.829 184 D CB -0.148 40.632 40.800 -0.033 0.000 1.023 184 D HN 0.758 nan 8.370 nan 0.000 0.499 185 N N -0.332 118.324 118.700 -0.074 0.000 2.366 185 N HA 0.239 4.980 4.740 0.002 0.000 0.277 185 N C 1.319 176.818 175.510 -0.018 0.000 1.275 185 N CA 0.130 53.156 53.050 -0.040 0.000 0.964 185 N CB 0.205 38.663 38.487 -0.047 0.000 1.167 185 N HN -0.135 nan 8.380 nan 0.000 0.568 186 A N -0.706 122.115 122.820 0.002 0.000 1.933 186 A HA 0.021 4.342 4.320 0.002 0.000 0.218 186 A C 2.005 179.595 177.584 0.010 0.000 1.175 186 A CA 1.895 53.937 52.037 0.009 0.000 0.628 186 A CB -1.618 17.390 19.000 0.012 0.000 0.814 186 A HN 0.810 nan 8.150 nan 0.000 0.444 187 G N -0.716 108.088 108.800 0.006 0.000 2.394 187 G HA2 0.076 4.037 3.960 0.002 0.000 0.215 187 G HA3 0.076 4.037 3.960 0.002 0.000 0.215 187 G C 1.726 176.614 174.900 -0.020 0.000 1.165 187 G CA 1.264 46.368 45.100 0.008 0.000 0.784 187 G HN 0.753 nan 8.290 nan 0.000 0.535 188 A N 0.981 123.763 122.820 -0.063 0.000 1.902 188 A HA 0.009 4.330 4.320 0.002 0.000 0.217 188 A C 2.297 179.846 177.584 -0.057 0.000 1.181 188 A CA 1.945 53.920 52.037 -0.103 0.000 0.623 188 A CB -0.349 18.593 19.000 -0.096 0.000 0.818 188 A HN 0.364 nan 8.150 nan 0.000 0.443 189 K N -0.273 120.114 120.400 -0.022 0.000 2.057 189 K HA -0.051 4.270 4.320 0.002 0.000 0.207 189 K C 2.305 178.922 176.600 0.029 0.000 1.049 189 K CA 1.113 57.400 56.287 0.001 0.000 0.931 189 K CB -0.334 32.172 32.500 0.010 0.000 0.714 189 K HN 0.438 nan 8.250 nan 0.000 0.440 190 A N 1.266 124.127 122.820 0.068 0.000 1.902 190 A HA -0.106 4.215 4.320 0.002 0.000 0.217 190 A C 2.407 180.099 177.584 0.180 0.000 1.181 190 A CA 1.979 54.121 52.037 0.174 0.000 0.623 190 A CB -1.237 17.897 19.000 0.223 0.000 0.818 190 A HN 0.432 nan 8.150 nan 0.000 0.443 191 G N -0.265 108.534 108.800 -0.002 0.000 2.433 191 G HA2 -0.153 3.808 3.960 0.002 0.000 0.216 191 G HA3 -0.153 3.808 3.960 0.002 0.000 0.216 191 G C 1.487 176.215 174.900 -0.287 0.000 1.186 191 G CA 1.205 46.077 45.100 -0.381 0.000 0.779 191 G HN 0.473 nan 8.290 nan 0.000 0.543 192 L N 0.852 121.993 121.223 -0.137 0.000 2.093 192 L HA 0.039 4.380 4.340 0.002 0.000 0.208 192 L C 2.928 179.772 176.870 -0.043 0.000 1.085 192 L CA 2.296 57.089 54.840 -0.079 0.000 0.755 192 L CB -0.846 41.191 42.059 -0.036 0.000 0.904 192 L HN 0.188 nan 8.230 nan 0.000 0.435 193 T N -0.693 113.858 114.554 -0.006 0.000 2.684 193 T HA -0.243 4.108 4.350 0.002 0.000 0.267 193 T C 1.629 176.338 174.700 0.015 0.000 1.036 193 T CA 1.944 64.058 62.100 0.023 0.000 1.148 193 T CB -0.543 68.368 68.868 0.072 0.000 0.863 193 T HN 0.389 nan 8.240 nan 0.000 0.436 194 F N 1.454 121.351 119.950 -0.088 0.000 2.095 194 F HA -0.119 4.409 4.527 0.001 0.000 0.298 194 F C 2.027 177.747 175.800 -0.134 0.000 1.104 194 F CA 1.059 58.992 58.000 -0.112 0.000 1.232 194 F CB -0.525 38.303 39.000 -0.287 0.000 0.987 194 F HN 0.051 nan 8.300 nan 0.000 0.475 195 L N -0.101 121.052 121.223 -0.117 0.000 2.017 195 L HA -0.168 4.173 4.340 0.002 0.000 0.208 195 L C 2.236 179.036 176.870 -0.116 0.000 1.073 195 L CA 1.723 56.497 54.840 -0.109 0.000 0.745 195 L CB -0.939 41.092 42.059 -0.047 0.000 0.894 195 L HN 0.060 nan 8.230 nan 0.000 0.432 196 V N -0.236 119.626 119.914 -0.088 0.000 2.407 196 V HA -0.280 3.841 4.120 0.002 0.000 0.248 196 V C 2.205 178.248 176.094 -0.085 0.000 1.055 196 V CA 1.891 64.154 62.300 -0.062 0.000 1.049 196 V CB -0.838 30.964 31.823 -0.035 0.000 0.662 196 V HN 0.454 nan 8.190 nan 0.000 0.455 197 D N -0.126 120.192 120.400 -0.138 0.000 2.178 197 D HA -0.087 4.554 4.640 0.002 0.000 0.202 197 D C 2.121 178.339 176.300 -0.136 0.000 0.974 197 D CA 0.922 54.837 54.000 -0.142 0.000 0.841 197 D CB -0.166 40.526 40.800 -0.179 0.000 0.953 197 D HN 0.324 nan 8.370 nan 0.000 0.478 198 L N 0.096 121.200 121.223 -0.199 0.000 2.046 198 L HA -0.144 4.197 4.340 0.002 0.000 0.208 198 L C 2.322 179.206 176.870 0.023 0.000 1.077 198 L CA 0.821 55.623 54.840 -0.064 0.000 0.747 198 L CB -0.219 41.802 42.059 -0.064 0.000 0.896 198 L HN 0.069 nan 8.230 nan 0.000 0.432 199 I N -0.679 119.875 120.570 -0.026 0.000 2.193 199 I HA -0.258 3.913 4.170 0.002 0.000 0.240 199 I C 2.544 178.637 176.117 -0.039 0.000 1.084 199 I CA 0.822 62.105 61.300 -0.028 0.000 1.365 199 I CB -0.211 37.769 38.000 -0.034 0.000 1.064 199 I HN 0.080 nan 8.210 nan 0.000 0.410 200 K N 1.424 121.800 120.400 -0.040 0.000 2.052 200 K HA -0.235 4.086 4.320 0.002 0.000 0.215 200 K C 1.286 177.856 176.600 -0.049 0.000 1.053 200 K CA 2.028 58.292 56.287 -0.038 0.000 0.934 200 K CB -0.447 32.034 32.500 -0.032 0.000 0.717 200 K HN 0.351 nan 8.250 nan 0.000 0.450 201 N N 0.339 119.010 118.700 -0.049 0.000 2.362 201 N HA 0.017 4.758 4.740 0.002 0.000 0.204 201 N C -0.797 174.539 175.510 -0.289 0.000 1.166 201 N CA -0.033 52.962 53.050 -0.091 0.000 0.831 201 N CB 0.405 38.911 38.487 0.032 0.000 1.008 201 N HN 0.051 nan 8.380 nan 0.000 0.472 202 K N -0.714 119.562 120.400 -0.207 0.000 3.160 202 K HA -0.247 4.074 4.320 0.002 0.000 0.280 202 K C -0.379 176.041 176.600 -0.301 0.000 1.154 202 K CA 0.825 56.978 56.287 -0.223 0.000 0.822 202 K CB -2.205 30.174 32.500 -0.202 0.000 1.239 202 K HN 0.633 nan 8.250 nan 0.000 0.489 203 H N -1.219 117.849 119.070 -0.003 0.000 2.544 203 H HA 0.283 4.840 4.556 0.001 0.000 0.269 203 H C 0.879 176.224 175.328 0.029 0.000 0.970 203 H CA 0.919 56.979 56.048 0.021 0.000 1.219 203 H CB 0.359 30.140 29.762 0.031 0.000 1.421 203 H HN 0.233 nan 8.280 nan 0.000 0.555 204 M N 0.132 119.781 119.600 0.082 0.000 2.569 204 M HA 0.315 4.796 4.480 0.002 0.000 0.279 204 M C -1.759 174.533 176.300 -0.013 0.000 1.253 204 M CA -0.765 54.558 55.300 0.038 0.000 0.867 204 M CB 2.020 34.651 32.600 0.050 0.000 1.727 204 M HN -0.091 nan 8.290 nan 0.000 0.467 205 N N 1.176 119.855 118.700 -0.035 0.000 2.314 205 N HA 0.483 5.224 4.740 0.002 0.000 0.304 205 N C 0.053 175.527 175.510 -0.060 0.000 1.073 205 N CA -0.034 52.991 53.050 -0.042 0.000 0.822 205 N CB 1.963 40.431 38.487 -0.033 0.000 1.280 205 N HN 0.838 nan 8.380 nan 0.000 0.489 206 A N 0.964 123.755 122.820 -0.048 0.000 2.076 206 A HA -0.199 4.123 4.320 0.002 0.000 0.220 206 A C 1.414 178.973 177.584 -0.043 0.000 1.160 206 A CA 1.707 53.717 52.037 -0.044 0.000 0.653 206 A CB -0.275 18.708 19.000 -0.027 0.000 0.801 206 A HN 0.794 nan 8.150 nan 0.000 0.455 207 D N -1.079 119.297 120.400 -0.040 0.000 2.354 207 D HA -0.021 4.620 4.640 0.002 0.000 0.209 207 D C 0.006 176.279 176.300 -0.043 0.000 1.015 207 D CA 0.568 54.550 54.000 -0.031 0.000 0.867 207 D CB -0.890 39.899 40.800 -0.019 0.000 0.933 207 D HN 0.200 nan 8.370 nan 0.000 0.520 208 T N 2.618 117.129 114.554 -0.071 0.000 2.849 208 T HA 0.131 4.482 4.350 0.002 0.000 0.289 208 T C 0.091 174.738 174.700 -0.087 0.000 1.010 208 T CA 0.378 62.426 62.100 -0.086 0.000 1.161 208 T CB 0.691 69.480 68.868 -0.132 0.000 0.989 208 T HN 0.421 nan 8.240 nan 0.000 0.523 209 D N 1.379 121.749 120.400 -0.050 0.000 2.650 209 D HA 0.161 4.802 4.640 0.002 0.000 0.255 209 D C 1.039 177.330 176.300 -0.016 0.000 1.135 209 D CA -1.007 52.981 54.000 -0.020 0.000 1.099 209 D CB 0.075 40.888 40.800 0.021 0.000 1.273 209 D HN 0.337 nan 8.370 nan 0.000 0.628 210 Y N 0.391 120.634 120.300 -0.095 0.000 2.097 210 Y HA -0.201 4.350 4.550 0.001 0.000 0.282 210 Y C 2.594 178.482 175.900 -0.020 0.000 1.152 210 Y CA 2.563 60.611 58.100 -0.086 0.000 1.136 210 Y CB -0.339 38.095 38.460 -0.043 0.000 0.975 210 Y HN 0.316 nan 8.280 nan 0.000 0.498 211 S N -0.023 115.814 115.700 0.229 0.000 2.348 211 S HA -0.168 4.304 4.470 0.002 0.000 0.221 211 S C 1.848 176.478 174.600 0.051 0.000 1.033 211 S CA 1.442 59.729 58.200 0.146 0.000 1.010 211 S CB -0.435 62.835 63.200 0.116 0.000 0.891 211 S HN 0.341 nan 8.310 nan 0.000 0.442 212 I N 2.177 122.762 120.570 0.026 0.000 2.163 212 I HA -0.173 3.998 4.170 0.002 0.000 0.243 212 I C 2.624 178.737 176.117 -0.006 0.000 1.085 212 I CA 1.173 62.477 61.300 0.008 0.000 1.347 212 I CB -1.815 36.182 38.000 -0.005 0.000 1.044 212 I HN 0.224 nan 8.210 nan 0.000 0.408 213 A N -0.074 122.716 122.820 -0.050 0.000 1.877 213 A HA -0.238 4.083 4.320 0.002 0.000 0.216 213 A C 2.409 179.965 177.584 -0.047 0.000 1.186 213 A CA 1.785 53.788 52.037 -0.057 0.000 0.620 213 A CB -0.704 18.222 19.000 -0.123 0.000 0.822 213 A HN 0.505 nan 8.150 nan 0.000 0.443 214 E N -0.206 119.917 120.200 -0.130 0.000 2.031 214 E HA -0.142 4.209 4.350 0.002 0.000 0.193 214 E C 2.201 178.824 176.600 0.039 0.000 0.994 214 E CA 1.091 57.444 56.400 -0.079 0.000 0.800 214 E CB -0.268 29.370 29.700 -0.102 0.000 0.752 214 E HN 0.521 nan 8.360 nan 0.000 0.447 215 A N 1.189 124.033 122.820 0.041 0.000 1.940 215 A HA -0.154 4.167 4.320 0.002 0.000 0.219 215 A C 2.374 179.989 177.584 0.052 0.000 1.176 215 A CA 1.934 54.000 52.037 0.049 0.000 0.631 215 A CB -0.809 18.214 19.000 0.039 0.000 0.814 215 A HN 0.429 nan 8.150 nan 0.000 0.446 216 A N -1.093 121.761 122.820 0.057 0.000 1.865 216 A HA -0.100 4.221 4.320 0.002 0.000 0.217 216 A C 2.102 179.740 177.584 0.089 0.000 1.191 216 A CA 1.736 53.811 52.037 0.063 0.000 0.623 216 A CB -0.787 18.255 19.000 0.069 0.000 0.826 216 A HN 0.732 nan 8.150 nan 0.000 0.444 217 F N 1.080 121.019 119.950 -0.018 0.000 2.186 217 F HA -0.100 4.429 4.527 0.003 0.000 0.299 217 F C 1.985 177.770 175.800 -0.025 0.000 1.090 217 F CA 1.815 59.805 58.000 -0.016 0.000 1.307 217 F CB -0.370 38.615 39.000 -0.026 0.000 1.019 217 F HN 0.300 nan 8.300 nan 0.000 0.489 218 N N 0.012 118.796 118.700 0.139 0.000 2.309 218 N HA -0.144 4.597 4.740 0.002 0.000 0.182 218 N C 1.107 176.594 175.510 -0.038 0.000 1.018 218 N CA 0.871 53.955 53.050 0.057 0.000 0.876 218 N CB -0.080 38.460 38.487 0.088 0.000 0.972 218 N HN 0.335 nan 8.380 nan 0.000 0.434 219 K N -0.162 120.215 120.400 -0.038 0.000 2.404 219 K HA 0.144 4.465 4.320 0.002 0.000 0.194 219 K C 0.864 177.415 176.600 -0.082 0.000 1.023 219 K CA 0.235 56.494 56.287 -0.045 0.000 1.094 219 K CB 0.780 33.269 32.500 -0.017 0.000 0.841 219 K HN 0.152 nan 8.250 nan 0.000 0.523 220 G N 1.922 110.631 108.800 -0.153 0.000 2.143 220 G HA2 -0.295 3.667 3.960 0.002 0.000 0.249 220 G HA3 -0.295 3.667 3.960 0.002 0.000 0.249 220 G C 0.474 175.302 174.900 -0.121 0.000 0.981 220 G CA 0.402 45.393 45.100 -0.182 0.000 0.665 220 G HN 0.473 nan 8.290 nan 0.000 0.528 221 E N -0.703 119.451 120.200 -0.077 0.000 2.299 221 E HA 0.122 4.473 4.350 0.002 0.000 0.193 221 E C 1.100 177.698 176.600 -0.004 0.000 0.998 221 E CA 0.936 57.319 56.400 -0.028 0.000 0.851 221 E CB 0.391 30.088 29.700 -0.005 0.000 0.795 221 E HN 0.344 nan 8.360 nan 0.000 0.492 222 T N -0.956 113.602 114.554 0.007 0.000 2.885 222 T HA 0.474 4.825 4.350 0.002 0.000 0.285 222 T C 0.405 175.154 174.700 0.081 0.000 1.019 222 T CA -0.266 61.883 62.100 0.082 0.000 1.010 222 T CB 1.700 70.661 68.868 0.155 0.000 1.022 222 T HN 0.012 nan 8.240 nan 0.000 0.466 223 A N 4.216 127.109 122.820 0.122 0.000 2.123 223 A HA 0.445 4.766 4.320 0.002 0.000 0.214 223 A C 0.741 178.536 177.584 0.351 0.000 1.152 223 A CA 0.656 52.781 52.037 0.147 0.000 0.728 223 A CB -0.164 18.907 19.000 0.119 0.000 0.814 223 A HN 0.739 nan 8.150 nan 0.000 0.464 224 M N -2.273 117.557 119.600 0.384 0.000 2.569 224 M HA 0.451 4.932 4.480 0.002 0.000 0.279 224 M C -0.749 175.684 176.300 0.222 0.000 1.253 224 M CA -0.243 55.262 55.300 0.342 0.000 0.867 224 M CB 2.574 35.269 32.600 0.159 0.000 1.727 224 M HN 0.056 nan 8.290 nan 0.000 0.467 225 T N 0.873 115.404 114.554 -0.038 0.000 2.816 225 T HA 0.783 5.135 4.350 0.002 0.000 0.299 225 T C -1.993 172.655 174.700 -0.087 0.000 1.230 225 T CA -0.520 61.544 62.100 -0.059 0.000 1.007 225 T CB 1.477 70.211 68.868 -0.224 0.000 1.289 225 T HN 0.560 nan 8.240 nan 0.000 0.508 226 I N 3.540 124.112 120.570 0.003 0.000 2.418 226 I HA 0.560 4.731 4.170 0.002 0.000 0.287 226 I C -0.193 176.017 176.117 0.156 0.000 1.008 226 I CA -0.671 60.627 61.300 -0.004 0.000 1.104 226 I CB 1.688 39.593 38.000 -0.159 0.000 1.264 226 I HN 0.491 nan 8.210 nan 0.000 0.438 227 N N 2.908 121.667 118.700 0.098 0.000 3.020 227 N HA 0.518 5.259 4.740 0.002 0.000 0.248 227 N C -0.867 174.533 175.510 -0.182 0.000 1.480 227 N CA -0.373 52.766 53.050 0.147 0.000 0.874 227 N CB 2.379 40.873 38.487 0.012 0.000 1.433 227 N HN 0.630 nan 8.380 nan 0.000 0.530 228 G N 0.065 108.433 108.800 -0.720 0.000 2.531 228 G HA2 0.438 4.399 3.960 0.002 0.000 0.313 228 G HA3 0.438 4.399 3.960 0.002 0.000 0.313 228 G C -1.793 172.109 174.900 -1.662 0.000 1.238 228 G CA -1.030 43.219 45.100 -1.419 0.000 0.994 228 G HN 0.347 nan 8.290 nan 0.000 0.493 229 P HA -0.142 nan 4.420 nan 0.000 0.216 229 P C 1.510 177.956 177.300 -1.424 0.000 1.150 229 P CA 1.786 63.712 63.100 -1.957 0.000 0.843 229 P CB -0.080 30.846 31.700 -1.290 0.000 0.787 230 W N 0.488 121.499 121.300 -0.482 0.000 2.364 230 W HA 0.009 4.670 4.660 0.001 0.000 0.281 230 W C 1.895 178.326 176.519 -0.146 0.000 1.219 230 W CA 1.067 58.261 57.345 -0.252 0.000 1.220 230 W CB -2.038 27.333 29.460 -0.148 0.000 1.127 230 W HN -0.105 nan 8.180 nan 0.000 0.556 231 A N 0.047 122.624 122.820 -0.405 0.000 2.167 231 A HA 0.004 4.325 4.320 0.002 0.000 0.214 231 A C 1.582 179.164 177.584 -0.002 0.000 1.151 231 A CA 0.935 52.942 52.037 -0.051 0.000 0.735 231 A CB -1.208 17.694 19.000 -0.163 0.000 0.802 231 A HN 0.424 nan 8.150 nan 0.000 0.467 232 W N 0.487 121.712 121.300 -0.125 0.000 2.363 232 W HA -0.082 4.579 4.660 0.001 0.000 0.296 232 W C 2.478 178.962 176.519 -0.058 0.000 1.212 232 W CA 0.685 57.957 57.345 -0.121 0.000 1.260 232 W CB -1.562 27.905 29.460 0.012 0.000 1.131 232 W HN 0.324 nan 8.180 nan 0.000 0.530 233 S N 0.690 116.509 115.700 0.198 0.000 2.365 233 S HA -0.204 4.267 4.470 0.002 0.000 0.225 233 S C 1.674 176.331 174.600 0.094 0.000 1.039 233 S CA 1.735 60.017 58.200 0.136 0.000 1.033 233 S CB -0.393 62.859 63.200 0.087 0.000 0.887 233 S HN 0.253 nan 8.310 nan 0.000 0.447 234 N N 1.240 119.987 118.700 0.078 0.000 2.244 234 N HA 0.070 4.811 4.740 0.002 0.000 0.183 234 N C 1.648 177.183 175.510 0.041 0.000 1.016 234 N CA 0.770 53.858 53.050 0.063 0.000 0.866 234 N CB -0.422 38.112 38.487 0.079 0.000 0.980 234 N HN 0.416 nan 8.380 nan 0.000 0.430 235 I N 1.209 121.774 120.570 -0.009 0.000 2.179 235 I HA -0.246 3.925 4.170 0.002 0.000 0.242 235 I C 1.526 177.645 176.117 0.003 0.000 1.088 235 I CA 1.162 62.406 61.300 -0.094 0.000 1.357 235 I CB -0.261 37.436 38.000 -0.505 0.000 1.051 235 I HN -0.028 nan 8.210 nan 0.000 0.409 236 D N 0.543 120.990 120.400 0.078 0.000 2.123 236 D HA -0.150 4.492 4.640 0.002 0.000 0.196 236 D C 2.212 178.577 176.300 0.109 0.000 0.992 236 D CA 1.567 55.673 54.000 0.177 0.000 0.833 236 D CB -0.404 40.505 40.800 0.182 0.000 0.954 236 D HN 0.261 nan 8.370 nan 0.000 0.455 237 T N -0.122 114.479 114.554 0.079 0.000 2.833 237 T HA -0.124 4.227 4.350 0.002 0.000 0.269 237 T C 1.921 176.650 174.700 0.047 0.000 1.054 237 T CA 1.498 63.633 62.100 0.058 0.000 1.135 237 T CB -0.149 68.749 68.868 0.049 0.000 0.869 237 T HN 0.193 nan 8.240 nan 0.000 0.466 238 S N 0.841 116.569 115.700 0.047 0.000 2.558 238 S HA 0.077 4.548 4.470 0.002 0.000 0.217 238 S C 1.265 175.884 174.600 0.032 0.000 0.975 238 S CA 0.525 58.744 58.200 0.033 0.000 0.912 238 S CB -0.292 62.925 63.200 0.028 0.000 0.776 238 S HN 0.326 nan 8.310 nan 0.000 0.526 239 K N 0.716 121.150 120.400 0.057 0.000 3.193 239 K HA -0.155 4.166 4.320 0.002 0.000 0.294 239 K C -0.319 176.317 176.600 0.060 0.000 1.185 239 K CA 0.664 56.988 56.287 0.061 0.000 0.866 239 K CB -2.504 30.015 32.500 0.031 0.000 1.227 239 K HN 0.430 nan 8.250 nan 0.000 0.467 240 V N 1.446 121.397 119.914 0.062 0.000 3.178 240 V HA -0.084 4.037 4.120 0.002 0.000 0.306 240 V C 1.104 177.261 176.094 0.105 0.000 1.107 240 V CA 0.553 62.863 62.300 0.018 0.000 1.195 240 V CB 0.751 32.526 31.823 -0.081 0.000 0.993 240 V HN 0.463 nan 8.190 nan 0.000 0.493 241 N N 3.011 121.728 118.700 0.028 0.000 2.645 241 N HA 0.241 4.982 4.740 0.002 0.000 0.233 241 N C -0.907 174.591 175.510 -0.021 0.000 1.058 241 N CA -0.423 52.620 53.050 -0.012 0.000 0.942 241 N CB -0.012 38.443 38.487 -0.055 0.000 1.210 241 N HN 0.540 nan 8.380 nan 0.000 0.512 242 Y N 0.402 120.616 120.300 -0.143 0.000 2.487 242 Y HA 0.895 5.445 4.550 0.000 0.000 0.337 242 Y C 0.363 176.032 175.900 -0.385 0.000 1.076 242 Y CA -1.393 56.584 58.100 -0.204 0.000 1.115 242 Y CB 0.913 39.388 38.460 0.025 0.000 1.235 242 Y HN 0.230 nan 8.280 nan 0.000 0.468 243 G N 0.808 109.226 108.800 -0.638 0.000 2.600 243 G HA2 0.610 4.571 3.960 0.002 0.000 0.303 243 G HA3 0.610 4.571 3.960 0.002 0.000 0.303 243 G C -1.988 172.804 174.900 -0.181 0.000 1.253 243 G CA -1.194 43.551 45.100 -0.591 0.000 0.974 243 G HN 0.683 nan 8.290 nan 0.000 0.483 244 V N 0.156 120.032 119.914 -0.063 0.000 2.483 244 V HA 0.738 4.859 4.120 0.002 0.000 0.297 244 V C 0.207 176.354 176.094 0.089 0.000 1.027 244 V CA -0.374 61.939 62.300 0.022 0.000 0.855 244 V CB 1.208 32.945 31.823 -0.144 0.000 0.995 244 V HN 1.004 nan 8.190 nan 0.000 0.424 245 T N 2.900 117.526 114.554 0.121 0.000 2.654 245 T HA 0.588 4.939 4.350 0.002 0.000 0.289 245 T C -0.644 174.060 174.700 0.008 0.000 1.062 245 T CA -0.330 61.803 62.100 0.054 0.000 1.041 245 T CB 1.800 70.700 68.868 0.053 0.000 1.417 245 T HN 0.341 nan 8.240 nan 0.000 0.510 246 V N 2.770 122.670 119.914 -0.024 0.000 2.872 246 V HA 0.242 4.363 4.120 0.002 0.000 0.307 246 V C 0.821 176.873 176.094 -0.069 0.000 1.072 246 V CA -0.229 62.049 62.300 -0.036 0.000 1.148 246 V CB -0.201 31.596 31.823 -0.043 0.000 0.954 246 V HN 0.651 nan 8.190 nan 0.000 0.490 247 L N 5.743 126.929 121.223 -0.061 0.000 2.483 247 L HA 0.234 4.575 4.340 0.002 0.000 0.275 247 L C -1.795 174.993 176.870 -0.136 0.000 1.220 247 L CA -1.288 53.489 54.840 -0.105 0.000 0.833 247 L CB 0.153 42.199 42.059 -0.021 0.000 1.102 247 L HN 0.509 nan 8.230 nan 0.000 0.490 248 P HA 0.093 nan 4.420 nan 0.000 0.272 248 P C -0.567 176.728 177.300 -0.010 0.000 1.240 248 P CA -0.490 62.437 63.100 -0.288 0.000 0.791 248 P CB 0.393 31.717 31.700 -0.627 0.000 0.978 249 T N -1.694 112.893 114.554 0.056 0.000 2.899 249 T HA 0.549 4.900 4.350 0.002 0.000 0.284 249 T C -0.784 174.112 174.700 0.327 0.000 1.004 249 T CA -0.404 61.789 62.100 0.154 0.000 1.043 249 T CB 0.313 69.204 68.868 0.039 0.000 1.013 249 T HN 0.268 nan 8.240 nan 0.000 0.518 250 F N 1.504 121.486 119.950 0.054 0.000 2.536 250 F HA 0.499 5.027 4.527 0.002 0.000 0.322 250 F C 0.494 176.231 175.800 -0.105 0.000 1.144 250 F CA -1.315 56.639 58.000 -0.077 0.000 0.924 250 F CB 1.204 40.052 39.000 -0.253 0.000 1.181 250 F HN 0.916 nan 8.300 nan 0.000 0.438 251 K N 4.280 124.307 120.400 -0.621 0.000 3.160 251 K HA -0.196 4.125 4.320 0.002 0.000 0.280 251 K C 0.894 177.340 176.600 -0.257 0.000 1.154 251 K CA 0.877 56.843 56.287 -0.535 0.000 0.822 251 K CB -1.662 30.424 32.500 -0.690 0.000 1.239 251 K HN 1.504 nan 8.250 nan 0.000 0.489 252 G N -0.258 108.444 108.800 -0.164 0.000 2.179 252 G HA2 -0.326 3.635 3.960 0.002 0.000 0.260 252 G HA3 -0.326 3.635 3.960 0.002 0.000 0.260 252 G C -0.069 174.795 174.900 -0.061 0.000 0.977 252 G CA 0.820 45.865 45.100 -0.091 0.000 0.641 252 G HN 0.377 nan 8.290 nan 0.000 0.533 253 Q N 0.489 120.256 119.800 -0.055 0.000 2.226 253 Q HA 0.520 4.861 4.340 0.002 0.000 0.256 253 Q C -2.784 173.227 176.000 0.019 0.000 0.962 253 Q CA -2.256 53.533 55.803 -0.023 0.000 0.887 253 Q CB 1.857 30.578 28.738 -0.028 0.000 1.282 253 Q HN 0.187 nan 8.270 nan 0.000 0.449 254 P HA 0.021 nan 4.420 nan 0.000 0.269 254 P C -0.454 176.875 177.300 0.048 0.000 1.209 254 P CA 0.136 63.252 63.100 0.027 0.000 0.776 254 P CB 0.510 32.213 31.700 0.004 0.000 0.876 255 S N 2.081 117.834 115.700 0.089 0.000 2.560 255 S HA 0.126 4.597 4.470 0.002 0.000 0.284 255 S C 0.306 174.915 174.600 0.014 0.000 1.327 255 S CA 0.264 58.515 58.200 0.086 0.000 1.055 255 S CB -0.164 63.153 63.200 0.195 0.000 0.868 255 S HN 0.228 nan 8.310 nan 0.000 0.506 256 K N 3.659 124.032 120.400 -0.044 0.000 2.579 256 K HA 0.365 4.686 4.320 0.002 0.000 0.225 256 K C -2.668 173.933 176.600 0.000 0.000 0.992 256 K CA -2.057 54.210 56.287 -0.033 0.000 1.018 256 K CB 1.169 33.620 32.500 -0.083 0.000 1.249 256 K HN 0.279 nan 8.250 nan 0.000 0.489 257 P HA 0.058 nan 4.420 nan 0.000 0.272 257 P C -0.467 176.991 177.300 0.263 0.000 1.223 257 P CA -0.380 62.791 63.100 0.118 0.000 0.784 257 P CB 0.490 32.215 31.700 0.042 0.000 0.923 258 F N 1.352 121.478 119.950 0.293 0.000 2.456 258 F HA 0.113 4.641 4.527 0.001 0.000 0.358 258 F C 0.494 176.437 175.800 0.238 0.000 1.095 258 F CA -0.368 57.802 58.000 0.283 0.000 1.216 258 F CB 0.401 39.570 39.000 0.282 0.000 1.125 258 F HN -0.031 nan 8.300 nan 0.000 0.549 259 V N 3.854 124.075 119.914 0.513 0.000 2.472 259 V HA 0.664 4.785 4.120 0.002 0.000 0.290 259 V C 0.439 176.790 176.094 0.428 0.000 1.037 259 V CA -0.726 61.805 62.300 0.385 0.000 0.908 259 V CB 1.243 33.238 31.823 0.286 0.000 0.985 259 V HN 0.867 nan 8.190 nan 0.000 0.454 260 G N 2.718 111.752 108.800 0.390 0.000 2.416 260 G HA2 0.584 4.545 3.960 0.002 0.000 0.329 260 G HA3 0.584 4.545 3.960 0.002 0.000 0.329 260 G C -1.119 173.957 174.900 0.293 0.000 1.173 260 G CA -0.489 44.827 45.100 0.361 0.000 0.929 260 G HN 0.536 nan 8.290 nan 0.000 0.475 261 V N 3.503 123.631 119.914 0.357 0.000 2.294 261 V HA 0.180 4.301 4.120 0.002 0.000 0.272 261 V C 0.249 176.372 176.094 0.049 0.000 1.027 261 V CA -0.742 61.609 62.300 0.085 0.000 0.823 261 V CB 0.861 32.568 31.823 -0.193 0.000 1.030 261 V HN 0.711 nan 8.190 nan 0.000 0.457 262 L N 5.829 127.060 121.223 0.013 0.000 2.559 262 L HA 0.255 4.596 4.340 0.002 0.000 0.274 262 L C 0.345 177.190 176.870 -0.042 0.000 1.205 262 L CA 1.365 56.203 54.840 -0.003 0.000 0.907 262 L CB 0.412 42.500 42.059 0.049 0.000 1.153 262 L HN 0.706 nan 8.230 nan 0.000 0.490 263 S N 3.290 118.926 115.700 -0.107 0.000 2.569 263 S HA 0.895 5.366 4.470 0.002 0.000 0.280 263 S C -0.888 173.534 174.600 -0.296 0.000 1.111 263 S CA -0.329 57.696 58.200 -0.291 0.000 0.887 263 S CB 1.860 64.656 63.200 -0.672 0.000 1.095 263 S HN 0.935 nan 8.310 nan 0.000 0.476 264 A N 1.300 123.904 122.820 -0.360 0.000 2.311 264 A HA 0.812 5.133 4.320 0.002 0.000 0.306 264 A C 0.124 177.665 177.584 -0.072 0.000 1.189 264 A CA -0.579 51.103 52.037 -0.592 0.000 0.791 264 A CB 0.630 18.987 19.000 -1.073 0.000 1.172 264 A HN 0.924 nan 8.150 nan 0.000 0.481 265 G N 1.016 109.869 108.800 0.090 0.000 2.454 265 G HA2 0.614 4.575 3.960 0.002 0.000 0.329 265 G HA3 0.614 4.575 3.960 0.002 0.000 0.329 265 G C -0.738 174.163 174.900 0.002 0.000 1.177 265 G CA -0.655 44.568 45.100 0.204 0.000 0.951 265 G HN 0.671 nan 8.290 nan 0.000 0.485 266 I N 1.463 122.059 120.570 0.044 0.000 2.354 266 I HA 0.164 4.335 4.170 0.002 0.000 0.292 266 I C -0.067 176.052 176.117 0.005 0.000 0.989 266 I CA -0.999 60.302 61.300 0.003 0.000 1.188 266 I CB 1.725 39.753 38.000 0.047 0.000 1.342 266 I HN 0.324 nan 8.210 nan 0.000 0.457 267 N N 4.515 123.207 118.700 -0.013 0.000 2.447 267 N HA 0.030 4.771 4.740 0.002 0.000 0.263 267 N C 0.905 176.420 175.510 0.009 0.000 1.226 267 N CA 0.359 53.436 53.050 0.045 0.000 0.906 267 N CB 1.489 39.989 38.487 0.023 0.000 1.060 267 N HN 0.806 nan 8.380 nan 0.000 0.468 268 A N 4.297 127.127 122.820 0.017 0.000 1.978 268 A HA -0.122 4.199 4.320 0.002 0.000 0.220 268 A C 1.894 179.464 177.584 -0.024 0.000 1.170 268 A CA 1.885 53.921 52.037 -0.001 0.000 0.636 268 A CB -0.674 18.325 19.000 -0.001 0.000 0.810 268 A HN 0.774 nan 8.150 nan 0.000 0.448 269 A N -0.947 121.844 122.820 -0.048 0.000 2.239 269 A HA 0.485 4.806 4.320 0.002 0.000 0.209 269 A C 1.370 178.920 177.584 -0.057 0.000 1.171 269 A CA 0.976 52.973 52.037 -0.065 0.000 0.768 269 A CB -1.099 17.838 19.000 -0.106 0.000 0.790 269 A HN 0.821 nan 8.150 nan 0.000 0.478 270 S N 0.485 116.158 115.700 -0.046 0.000 2.562 270 S HA 0.514 4.985 4.470 0.002 0.000 0.275 270 S C -1.089 173.495 174.600 -0.027 0.000 1.281 270 S CA -1.564 56.610 58.200 -0.044 0.000 1.045 270 S CB 0.417 63.591 63.200 -0.044 0.000 0.962 270 S HN 0.070 nan 8.310 nan 0.000 0.503 271 P HA 0.049 nan 4.420 nan 0.000 0.230 271 P C 0.064 177.362 177.300 -0.004 0.000 1.168 271 P CA 0.374 63.466 63.100 -0.014 0.000 0.793 271 P CB 0.171 31.862 31.700 -0.015 0.000 0.851 272 N N 0.394 119.089 118.700 -0.009 0.000 2.410 272 N HA 0.054 4.795 4.740 0.002 0.000 0.231 272 N C 0.935 176.448 175.510 0.006 0.000 1.172 272 N CA 0.100 53.151 53.050 0.002 0.000 0.849 272 N CB 0.064 38.542 38.487 -0.014 0.000 1.116 272 N HN 0.306 nan 8.380 nan 0.000 0.485 273 K N 0.578 120.985 120.400 0.012 0.000 2.097 273 K HA -0.137 4.184 4.320 0.002 0.000 0.206 273 K C 1.386 178.009 176.600 0.038 0.000 1.049 273 K CA 0.977 57.277 56.287 0.022 0.000 0.933 273 K CB 0.250 32.767 32.500 0.028 0.000 0.717 273 K HN 0.029 nan 8.250 nan 0.000 0.442 274 E N 1.353 121.580 120.200 0.045 0.000 2.072 274 E HA -0.042 4.309 4.350 0.002 0.000 0.190 274 E C 1.954 178.608 176.600 0.089 0.000 0.982 274 E CA 0.763 57.200 56.400 0.062 0.000 0.803 274 E CB -0.185 29.550 29.700 0.059 0.000 0.755 274 E HN 0.175 nan 8.360 nan 0.000 0.453 275 L N -0.191 121.091 121.223 0.099 0.000 2.012 275 L HA -0.210 4.131 4.340 0.002 0.000 0.210 275 L C 2.430 179.347 176.870 0.078 0.000 1.073 275 L CA 1.350 56.288 54.840 0.164 0.000 0.748 275 L CB -0.797 41.349 42.059 0.144 0.000 0.891 275 L HN 0.148 nan 8.230 nan 0.000 0.431 276 A N 1.335 124.158 122.820 0.005 0.000 1.851 276 A HA -0.290 4.032 4.320 0.002 0.000 0.216 276 A C 2.339 179.917 177.584 -0.010 0.000 1.195 276 A CA 2.419 54.427 52.037 -0.048 0.000 0.622 276 A CB -0.626 18.347 19.000 -0.045 0.000 0.831 276 A HN 0.531 nan 8.150 nan 0.000 0.444 277 K N -0.778 119.633 120.400 0.019 0.000 2.097 277 K HA -0.203 4.118 4.320 0.002 0.000 0.206 277 K C 1.558 178.146 176.600 -0.020 0.000 1.049 277 K CA 1.786 58.067 56.287 -0.010 0.000 0.933 277 K CB -0.249 32.287 32.500 0.059 0.000 0.717 277 K HN 0.311 nan 8.250 nan 0.000 0.442 278 E N 0.849 121.098 120.200 0.081 0.000 2.038 278 E HA -0.208 4.143 4.350 0.002 0.000 0.195 278 E C 1.823 178.538 176.600 0.191 0.000 1.000 278 E CA 1.299 57.810 56.400 0.184 0.000 0.803 278 E CB -0.721 29.189 29.700 0.350 0.000 0.750 278 E HN 0.430 nan 8.360 nan 0.000 0.448 279 F N 1.372 121.234 119.950 -0.146 0.000 2.063 279 F HA -0.272 4.256 4.527 0.001 0.000 0.298 279 F C 2.204 177.915 175.800 -0.148 0.000 1.109 279 F CA 1.643 59.403 58.000 -0.400 0.000 1.212 279 F CB -0.334 38.179 39.000 -0.810 0.000 0.973 279 F HN -0.055 nan 8.300 nan 0.000 0.480 280 L N -0.059 121.125 121.223 -0.066 0.000 1.973 280 L HA -0.199 4.142 4.340 0.002 0.000 0.208 280 L C 2.480 179.166 176.870 -0.307 0.000 1.073 280 L CA 1.959 56.647 54.840 -0.254 0.000 0.746 280 L CB -0.935 40.801 42.059 -0.539 0.000 0.891 280 L HN 0.171 nan 8.230 nan 0.000 0.433 281 E N -0.063 119.914 120.200 -0.371 0.000 2.150 281 E HA -0.148 4.203 4.350 0.002 0.000 0.193 281 E C 1.381 178.016 176.600 0.059 0.000 0.985 281 E CA 1.005 57.274 56.400 -0.218 0.000 0.814 281 E CB -0.125 29.289 29.700 -0.477 0.000 0.752 281 E HN 0.507 nan 8.360 nan 0.000 0.466 282 N N -0.899 117.798 118.700 -0.005 0.000 2.294 282 N HA 0.043 4.784 4.740 0.002 0.000 0.186 282 N C 0.724 176.053 175.510 -0.303 0.000 1.107 282 N CA 0.514 53.528 53.050 -0.060 0.000 0.884 282 N CB 0.318 38.803 38.487 -0.003 0.000 1.030 282 N HN 0.193 nan 8.380 nan 0.000 0.482 283 Y N -0.029 120.152 120.300 -0.198 0.000 2.583 283 Y HA 0.236 4.787 4.550 0.001 0.000 0.270 283 Y C 1.907 177.602 175.900 -0.341 0.000 1.113 283 Y CA -0.102 57.826 58.100 -0.288 0.000 1.307 283 Y CB -0.398 37.791 38.460 -0.453 0.000 1.369 283 Y HN -0.147 nan 8.280 nan 0.000 0.506 284 L N 0.039 121.043 121.223 -0.365 0.000 2.023 284 L HA 0.037 4.378 4.340 0.002 0.000 0.205 284 L C 0.981 177.784 176.870 -0.111 0.000 1.073 284 L CA 1.618 56.313 54.840 -0.240 0.000 0.745 284 L CB -0.490 41.440 42.059 -0.216 0.000 0.900 284 L HN 0.133 nan 8.230 nan 0.000 0.435 285 L N 1.083 122.269 121.223 -0.062 0.000 2.803 285 L HA 0.102 4.443 4.340 0.002 0.000 0.241 285 L C 0.155 177.028 176.870 0.005 0.000 1.404 285 L CA -0.086 54.772 54.840 0.031 0.000 1.211 285 L CB -1.520 40.648 42.059 0.181 0.000 1.585 285 L HN 0.443 nan 8.230 nan 0.000 0.430 286 T N -6.654 107.858 114.554 -0.071 0.000 2.883 286 T HA 0.292 4.643 4.350 0.002 0.000 0.284 286 T C 0.605 175.221 174.700 -0.140 0.000 1.041 286 T CA -0.811 61.234 62.100 -0.092 0.000 1.007 286 T CB 1.865 70.662 68.868 -0.119 0.000 1.220 286 T HN -0.102 nan 8.240 nan 0.000 0.552 287 D N 0.176 120.499 120.400 -0.127 0.000 2.183 287 D HA 0.022 4.663 4.640 0.002 0.000 0.203 287 D C 1.852 177.961 176.300 -0.318 0.000 0.969 287 D CA 1.099 54.981 54.000 -0.197 0.000 0.842 287 D CB -0.010 40.785 40.800 -0.009 0.000 0.957 287 D HN 0.712 nan 8.370 nan 0.000 0.484 288 E N -0.192 119.896 120.200 -0.187 0.000 2.076 288 E HA 0.043 4.394 4.350 0.002 0.000 0.190 288 E C 2.169 178.672 176.600 -0.162 0.000 0.979 288 E CA 1.061 57.372 56.400 -0.148 0.000 0.807 288 E CB -0.478 29.170 29.700 -0.087 0.000 0.761 288 E HN 0.234 nan 8.360 nan 0.000 0.454 289 G N 0.973 109.675 108.800 -0.163 0.000 2.394 289 G HA2 -0.180 3.781 3.960 0.002 0.000 0.215 289 G HA3 -0.180 3.781 3.960 0.002 0.000 0.215 289 G C 1.550 176.351 174.900 -0.165 0.000 1.165 289 G CA 0.396 45.416 45.100 -0.132 0.000 0.784 289 G HN 0.099 nan 8.290 nan 0.000 0.535 290 L N 0.871 121.936 121.223 -0.264 0.000 2.083 290 L HA -0.080 4.261 4.340 0.002 0.000 0.209 290 L C 2.951 179.606 176.870 -0.357 0.000 1.083 290 L CA 1.813 56.469 54.840 -0.307 0.000 0.752 290 L CB -0.419 41.399 42.059 -0.402 0.000 0.899 290 L HN 0.530 nan 8.230 nan 0.000 0.433 291 E N 0.669 120.557 120.200 -0.520 0.000 2.152 291 E HA -0.158 4.193 4.350 0.002 0.000 0.192 291 E C 2.124 178.679 176.600 -0.075 0.000 0.983 291 E CA 1.047 57.292 56.400 -0.258 0.000 0.818 291 E CB -0.154 29.427 29.700 -0.199 0.000 0.758 291 E HN 0.335 nan 8.360 nan 0.000 0.467 292 A N 1.201 123.978 122.820 -0.071 0.000 1.902 292 A HA -0.102 4.219 4.320 0.002 0.000 0.217 292 A C 2.451 180.025 177.584 -0.016 0.000 1.181 292 A CA 1.571 53.594 52.037 -0.024 0.000 0.623 292 A CB -0.734 18.259 19.000 -0.013 0.000 0.818 292 A HN 0.209 nan 8.150 nan 0.000 0.443 293 V N 0.394 120.289 119.914 -0.030 0.000 2.283 293 V HA -0.233 3.888 4.120 0.002 0.000 0.243 293 V C 2.347 178.442 176.094 0.000 0.000 1.039 293 V CA 2.240 64.525 62.300 -0.025 0.000 1.016 293 V CB -1.130 30.674 31.823 -0.031 0.000 0.650 293 V HN 0.724 nan 8.190 nan 0.000 0.449 294 N N 0.814 119.536 118.700 0.038 0.000 2.272 294 N HA -0.226 4.515 4.740 0.002 0.000 0.185 294 N C 1.685 177.254 175.510 0.098 0.000 1.014 294 N CA 1.395 54.505 53.050 0.100 0.000 0.870 294 N CB -0.104 38.511 38.487 0.213 0.000 0.975 294 N HN 0.575 nan 8.380 nan 0.000 0.433 295 K N 0.023 120.467 120.400 0.074 0.000 2.155 295 K HA -0.035 4.286 4.320 0.002 0.000 0.203 295 K C 1.483 178.105 176.600 0.037 0.000 1.052 295 K CA 1.306 57.634 56.287 0.067 0.000 0.948 295 K CB -0.561 31.974 32.500 0.057 0.000 0.728 295 K HN 0.147 nan 8.250 nan 0.000 0.448 296 D N 0.414 120.817 120.400 0.004 0.000 2.092 296 D HA -0.026 4.615 4.640 0.002 0.000 0.203 296 D C -0.339 175.942 176.300 -0.033 0.000 0.978 296 D CA 1.269 55.244 54.000 -0.042 0.000 0.861 296 D CB 0.227 40.972 40.800 -0.091 0.000 1.005 296 D HN 0.222 nan 8.370 nan 0.000 0.450 297 K N 0.005 120.388 120.400 -0.029 0.000 2.463 297 K HA 0.432 4.753 4.320 0.002 0.000 0.255 297 K C -2.600 174.015 176.600 0.024 0.000 0.942 297 K CA -2.009 54.280 56.287 0.004 0.000 0.814 297 K CB 2.596 35.092 32.500 -0.007 0.000 1.122 297 K HN 0.014 nan 8.250 nan 0.000 0.425 298 P HA -0.036 nan 4.420 nan 0.000 0.264 298 P C 0.133 177.402 177.300 -0.052 0.000 1.183 298 P CA 0.189 63.296 63.100 0.013 0.000 0.763 298 P CB 0.591 32.294 31.700 0.005 0.000 0.807 299 L N 1.562 122.800 121.223 0.024 0.000 2.270 299 L HA 0.178 4.519 4.340 0.002 0.000 0.210 299 L C 1.499 178.371 176.870 0.003 0.000 1.104 299 L CA 1.219 56.084 54.840 0.041 0.000 0.804 299 L CB -0.727 41.392 42.059 0.100 0.000 0.937 299 L HN 0.755 nan 8.230 nan 0.000 0.450 300 G N -0.396 108.383 108.800 -0.035 0.000 2.418 300 G HA2 -0.088 3.873 3.960 0.002 0.000 0.206 300 G HA3 -0.088 3.873 3.960 0.002 0.000 0.206 300 G C -0.552 174.404 174.900 0.094 0.000 1.202 300 G CA -0.426 44.665 45.100 -0.015 0.000 1.061 300 G HN 0.329 nan 8.290 nan 0.000 0.563 301 A N 0.193 123.072 122.820 0.098 0.000 2.404 301 A HA 0.686 5.007 4.320 0.002 0.000 0.273 301 A C 0.889 178.547 177.584 0.124 0.000 1.144 301 A CA 0.566 52.666 52.037 0.104 0.000 0.806 301 A CB -0.071 18.978 19.000 0.082 0.000 1.080 301 A HN 2.270 nan 8.150 nan 0.000 0.509 302 V N 0.624 120.635 119.914 0.162 0.000 2.785 302 V HA 0.625 4.746 4.120 0.002 0.000 0.300 302 V C 1.108 177.327 176.094 0.209 0.000 1.062 302 V CA 0.098 62.508 62.300 0.184 0.000 1.029 302 V CB 0.891 32.877 31.823 0.272 0.000 1.024 302 V HN 1.120 nan 8.190 nan 0.000 0.477 303 A N 3.159 126.050 122.820 0.118 0.000 2.119 303 A HA 0.231 4.552 4.320 0.002 0.000 0.216 303 A C 1.087 178.720 177.584 0.082 0.000 1.152 303 A CA 0.371 52.477 52.037 0.115 0.000 0.708 303 A CB -0.449 18.467 19.000 -0.140 0.000 0.805 303 A HN 0.951 nan 8.150 nan 0.000 0.460 304 L N 0.889 122.139 121.223 0.045 0.000 2.385 304 L HA 0.160 4.501 4.340 0.002 0.000 0.281 304 L C 1.126 177.970 176.870 -0.042 0.000 1.106 304 L CA 0.196 55.014 54.840 -0.036 0.000 0.856 304 L CB 0.290 42.356 42.059 0.011 0.000 1.186 304 L HN 0.237 nan 8.230 nan 0.000 0.453 305 K N 1.600 121.837 120.400 -0.272 0.000 2.113 305 K HA -0.194 4.127 4.320 0.002 0.000 0.208 305 K C 2.000 178.544 176.600 -0.093 0.000 1.047 305 K CA 1.719 57.797 56.287 -0.348 0.000 0.928 305 K CB -0.095 32.107 32.500 -0.497 0.000 0.716 305 K HN 0.911 nan 8.250 nan 0.000 0.446 306 S N 0.517 116.190 115.700 -0.045 0.000 2.348 306 S HA -0.225 4.246 4.470 0.002 0.000 0.221 306 S C 2.099 176.752 174.600 0.088 0.000 1.033 306 S CA 1.020 59.229 58.200 0.015 0.000 1.010 306 S CB -0.817 62.389 63.200 0.011 0.000 0.891 306 S HN 0.340 nan 8.310 nan 0.000 0.442 307 Y N 2.615 122.909 120.300 -0.009 0.000 2.181 307 Y HA -0.022 4.529 4.550 0.001 0.000 0.288 307 Y C 2.590 178.522 175.900 0.054 0.000 1.146 307 Y CA 1.825 59.937 58.100 0.021 0.000 1.164 307 Y CB -0.704 37.767 38.460 0.018 0.000 0.982 307 Y HN 0.379 nan 8.280 nan 0.000 0.515 308 E N 0.624 120.853 120.200 0.049 0.000 2.160 308 E HA -0.224 4.127 4.350 0.002 0.000 0.195 308 E C 2.093 178.692 176.600 -0.001 0.000 0.991 308 E CA 1.700 58.132 56.400 0.053 0.000 0.810 308 E CB -0.361 29.517 29.700 0.296 0.000 0.742 308 E HN 0.593 nan 8.360 nan 0.000 0.466 309 E N -0.159 120.048 120.200 0.010 0.000 2.118 309 E HA -0.220 4.131 4.350 0.002 0.000 0.195 309 E C 1.559 178.129 176.600 -0.051 0.000 0.992 309 E CA 1.454 57.855 56.400 0.002 0.000 0.804 309 E CB 0.022 29.727 29.700 0.008 0.000 0.741 309 E HN 0.492 nan 8.360 nan 0.000 0.458 310 E N -0.248 119.877 120.200 -0.124 0.000 2.318 310 E HA -0.096 4.255 4.350 0.002 0.000 0.193 310 E C 1.826 178.304 176.600 -0.203 0.000 0.998 310 E CA 0.074 56.385 56.400 -0.149 0.000 0.859 310 E CB 0.182 29.788 29.700 -0.157 0.000 0.812 310 E HN 0.106 nan 8.360 nan 0.000 0.492 311 L N 0.310 121.362 121.223 -0.286 0.000 2.179 311 L HA 0.131 4.472 4.340 0.002 0.000 0.208 311 L C 0.433 177.255 176.870 -0.081 0.000 1.096 311 L CA 0.738 55.444 54.840 -0.224 0.000 0.779 311 L CB 0.205 42.090 42.059 -0.289 0.000 0.922 311 L HN 0.008 nan 8.230 nan 0.000 0.443 312 A N -1.312 121.479 122.820 -0.048 0.000 2.579 312 A HA 0.310 4.631 4.320 0.002 0.000 0.288 312 A C 0.823 178.398 177.584 -0.015 0.000 1.079 312 A CA -0.665 51.360 52.037 -0.020 0.000 0.889 312 A CB 0.537 19.543 19.000 0.009 0.000 1.439 312 A HN 0.074 nan 8.150 nan 0.000 0.399 313 K N 0.793 121.178 120.400 -0.025 0.000 2.189 313 K HA -0.186 4.135 4.320 0.002 0.000 0.207 313 K C 0.275 176.849 176.600 -0.043 0.000 1.046 313 K CA 1.223 57.491 56.287 -0.032 0.000 0.928 313 K CB -0.161 32.318 32.500 -0.034 0.000 0.720 313 K HN 0.706 nan 8.250 nan 0.000 0.458 314 D N 1.998 122.372 120.400 -0.043 0.000 2.371 314 D HA 0.021 4.662 4.640 0.002 0.000 0.256 314 D C -1.454 174.799 176.300 -0.077 0.000 1.193 314 D CA -2.191 51.771 54.000 -0.063 0.000 0.881 314 D CB 1.338 42.111 40.800 -0.045 0.000 1.143 314 D HN -0.070 nan 8.370 nan 0.000 0.473 315 P HA -0.128 nan 4.420 nan 0.000 0.220 315 P C 1.157 178.377 177.300 -0.134 0.000 1.148 315 P CA 0.874 63.909 63.100 -0.108 0.000 0.803 315 P CB 0.438 32.066 31.700 -0.119 0.000 0.782 316 R N -0.388 119.971 120.500 -0.234 0.000 2.073 316 R HA -0.012 4.329 4.340 0.002 0.000 0.234 316 R C 2.610 178.891 176.300 -0.032 0.000 1.134 316 R CA 1.174 57.048 56.100 -0.377 0.000 0.952 316 R CB -0.734 28.926 30.300 -1.067 0.000 0.850 316 R HN 0.226 nan 8.270 nan 0.000 0.433 317 I N 0.527 121.131 120.570 0.057 0.000 2.252 317 I HA -0.218 3.953 4.170 0.002 0.000 0.245 317 I C 2.535 178.702 176.117 0.083 0.000 1.102 317 I CA 1.113 62.513 61.300 0.166 0.000 1.385 317 I CB -0.487 37.597 38.000 0.141 0.000 1.064 317 I HN 0.214 nan 8.210 nan 0.000 0.414 318 A N 0.824 123.658 122.820 0.023 0.000 1.933 318 A HA -0.139 4.182 4.320 0.002 0.000 0.218 318 A C 2.511 180.104 177.584 0.015 0.000 1.175 318 A CA 1.804 53.846 52.037 0.008 0.000 0.628 318 A CB -0.602 18.389 19.000 -0.016 0.000 0.814 318 A HN 0.445 nan 8.150 nan 0.000 0.444 319 A N -1.147 121.686 122.820 0.021 0.000 1.929 319 A HA -0.004 4.317 4.320 0.002 0.000 0.216 319 A C 2.264 179.884 177.584 0.061 0.000 1.176 319 A CA 2.048 54.103 52.037 0.029 0.000 0.628 319 A CB -1.097 17.916 19.000 0.020 0.000 0.816 319 A HN 0.413 nan 8.150 nan 0.000 0.444 320 T N 0.048 114.668 114.554 0.111 0.000 2.652 320 T HA -0.202 4.149 4.350 0.002 0.000 0.267 320 T C 1.950 176.691 174.700 0.070 0.000 1.039 320 T CA 1.928 64.103 62.100 0.126 0.000 1.153 320 T CB -0.312 68.666 68.868 0.183 0.000 0.863 320 T HN 0.426 nan 8.240 nan 0.000 0.428 321 M N 0.559 120.189 119.600 0.051 0.000 2.149 321 M HA -0.131 4.350 4.480 0.002 0.000 0.261 321 M C 2.404 178.698 176.300 -0.009 0.000 1.064 321 M CA 1.540 56.844 55.300 0.008 0.000 1.102 321 M CB -0.196 32.398 32.600 -0.011 0.000 1.369 321 M HN 0.301 nan 8.290 nan 0.000 0.408 322 E N 0.184 120.384 120.200 -0.001 0.000 2.072 322 E HA -0.187 4.165 4.350 0.002 0.000 0.191 322 E C 1.676 178.274 176.600 -0.004 0.000 0.985 322 E CA 1.219 57.613 56.400 -0.011 0.000 0.801 322 E CB 0.091 29.785 29.700 -0.010 0.000 0.750 322 E HN 0.435 nan 8.360 nan 0.000 0.452 323 N N 0.375 119.082 118.700 0.012 0.000 2.188 323 N HA -0.119 4.622 4.740 0.002 0.000 0.184 323 N C 1.721 177.246 175.510 0.026 0.000 1.018 323 N CA 1.212 54.273 53.050 0.018 0.000 0.858 323 N CB -0.320 38.184 38.487 0.027 0.000 0.989 323 N HN 0.274 nan 8.380 nan 0.000 0.426 324 A N 1.577 124.415 122.820 0.030 0.000 1.908 324 A HA -0.177 4.144 4.320 0.002 0.000 0.218 324 A C 2.137 179.721 177.584 0.001 0.000 1.181 324 A CA 1.241 53.300 52.037 0.036 0.000 0.627 324 A CB -0.481 18.540 19.000 0.035 0.000 0.818 324 A HN 0.212 nan 8.150 nan 0.000 0.445 325 Q N -0.178 119.601 119.800 -0.034 0.000 2.170 325 Q HA -0.133 4.208 4.340 0.002 0.000 0.203 325 Q C 1.621 177.603 176.000 -0.030 0.000 0.976 325 Q CA 1.467 57.236 55.803 -0.057 0.000 0.858 325 Q CB -0.220 28.478 28.738 -0.067 0.000 0.907 325 Q HN 0.694 nan 8.270 nan 0.000 0.433 326 K N -0.363 120.031 120.400 -0.011 0.000 2.426 326 K HA 0.102 4.423 4.320 0.002 0.000 0.193 326 K C 1.136 177.744 176.600 0.014 0.000 1.028 326 K CA 0.396 56.681 56.287 -0.003 0.000 1.047 326 K CB 0.469 32.968 32.500 -0.002 0.000 0.821 326 K HN 0.066 nan 8.250 nan 0.000 0.513 327 G N 1.905 110.726 108.800 0.034 0.000 2.641 327 G HA2 0.225 4.186 3.960 0.002 0.000 0.239 327 G HA3 0.225 4.186 3.960 0.002 0.000 0.239 327 G C -0.931 174.027 174.900 0.098 0.000 1.402 327 G CA -0.326 44.819 45.100 0.074 0.000 1.046 327 G HN 0.202 nan 8.290 nan 0.000 0.565 328 E N -1.652 118.659 120.200 0.186 0.000 2.304 328 E HA 0.429 4.780 4.350 0.002 0.000 0.277 328 E C -1.196 175.652 176.600 0.414 0.000 0.898 328 E CA -0.897 55.652 56.400 0.248 0.000 0.764 328 E CB 1.916 31.749 29.700 0.222 0.000 1.216 328 E HN 0.443 nan 8.360 nan 0.000 0.419 329 I N 3.715 124.478 120.570 0.321 0.000 2.710 329 I HA 0.078 4.249 4.170 0.002 0.000 0.286 329 I C -0.021 176.329 176.117 0.389 0.000 1.181 329 I CA 0.229 61.735 61.300 0.343 0.000 1.430 329 I CB 0.372 38.514 38.000 0.238 0.000 1.367 329 I HN 0.715 nan 8.210 nan 0.000 0.577 330 M N 8.461 128.241 119.600 0.300 0.000 2.240 330 M HA 0.258 4.739 4.480 0.002 0.000 0.333 330 M C -2.084 174.240 176.300 0.040 0.000 1.110 330 M CA -1.272 53.915 55.300 -0.187 0.000 1.173 330 M CB 0.148 32.476 32.600 -0.453 0.000 1.458 330 M HN 0.421 nan 8.290 nan 0.000 0.458 331 P HA 0.036 nan 4.420 nan 0.000 0.270 331 P C -0.553 176.648 177.300 -0.164 0.000 1.223 331 P CA 0.001 62.922 63.100 -0.298 0.000 0.785 331 P CB 0.399 31.646 31.700 -0.754 0.000 0.923 332 N N 1.387 120.082 118.700 -0.009 0.000 2.177 332 N HA 0.049 4.790 4.740 0.002 0.000 0.218 332 N C 0.369 175.879 175.510 -0.001 0.000 1.182 332 N CA -0.275 52.789 53.050 0.024 0.000 0.882 332 N CB -0.862 37.736 38.487 0.186 0.000 1.052 332 N HN 0.373 nan 8.380 nan 0.000 0.519 333 I N -2.414 118.127 120.570 -0.049 0.000 2.948 333 I HA 0.172 4.343 4.170 0.002 0.000 0.290 333 I C -1.517 174.548 176.117 -0.086 0.000 1.226 333 I CA -1.300 59.984 61.300 -0.027 0.000 1.413 333 I CB 0.316 38.209 38.000 -0.177 0.000 1.352 333 I HN -0.261 nan 8.210 nan 0.000 0.597 334 P HA -0.160 nan 4.420 nan 0.000 0.219 334 P C 1.075 178.338 177.300 -0.062 0.000 1.146 334 P CA 1.367 64.430 63.100 -0.062 0.000 0.808 334 P CB 0.038 31.729 31.700 -0.014 0.000 0.779 335 Q N -1.869 117.852 119.800 -0.130 0.000 2.437 335 Q HA -0.030 4.311 4.340 0.002 0.000 0.210 335 Q C 1.872 177.873 176.000 0.001 0.000 0.972 335 Q CA 0.938 56.670 55.803 -0.118 0.000 0.903 335 Q CB -0.789 27.730 28.738 -0.364 0.000 0.967 335 Q HN 0.212 nan 8.270 nan 0.000 0.486 336 M N -0.326 119.247 119.600 -0.045 0.000 2.202 336 M HA -0.154 4.327 4.480 0.002 0.000 0.262 336 M C 2.116 178.512 176.300 0.160 0.000 1.063 336 M CA 1.811 57.112 55.300 0.003 0.000 1.097 336 M CB -1.269 31.280 32.600 -0.085 0.000 1.382 336 M HN 0.361 nan 8.290 nan 0.000 0.413 337 S N 0.325 116.132 115.700 0.180 0.000 2.402 337 S HA -0.035 4.436 4.470 0.002 0.000 0.229 337 S C 2.067 176.828 174.600 0.268 0.000 1.021 337 S CA 1.185 59.563 58.200 0.297 0.000 0.974 337 S CB -0.284 63.054 63.200 0.230 0.000 0.800 337 S HN 0.418 nan 8.310 nan 0.000 0.484 338 A N 1.201 124.052 122.820 0.052 0.000 1.873 338 A HA 0.110 4.431 4.320 0.002 0.000 0.215 338 A C 1.973 179.374 177.584 -0.304 0.000 1.186 338 A CA 1.317 53.130 52.037 -0.374 0.000 0.616 338 A CB -1.255 17.626 19.000 -0.199 0.000 0.823 338 A HN 0.660 nan 8.150 nan 0.000 0.442 339 F N -0.523 119.328 119.950 -0.165 0.000 2.065 339 F HA -0.262 4.266 4.527 0.002 0.000 0.298 339 F C 2.099 177.797 175.800 -0.170 0.000 1.112 339 F CA 2.057 59.909 58.000 -0.247 0.000 1.212 339 F CB -0.638 38.147 39.000 -0.358 0.000 0.975 339 F HN 0.416 nan 8.300 nan 0.000 0.476 340 W N -0.615 120.628 121.300 -0.095 0.000 2.358 340 W HA -0.259 4.403 4.660 0.002 0.000 0.303 340 W C 2.556 179.040 176.519 -0.058 0.000 1.208 340 W CA 1.183 58.445 57.345 -0.139 0.000 1.274 340 W CB -0.858 28.666 29.460 0.108 0.000 1.138 340 W HN 0.387 nan 8.180 nan 0.000 0.515 341 Y N -0.248 120.158 120.300 0.178 0.000 2.263 341 Y HA 0.096 4.647 4.550 0.002 0.000 0.292 341 Y C 2.109 178.031 175.900 0.036 0.000 1.130 341 Y CA 0.818 58.976 58.100 0.097 0.000 1.179 341 Y CB -1.515 36.998 38.460 0.090 0.000 0.998 341 Y HN -0.116 nan 8.280 nan 0.000 0.532 342 A N 0.918 123.664 122.820 -0.124 0.000 1.902 342 A HA -0.092 4.229 4.320 0.002 0.000 0.217 342 A C 2.306 179.836 177.584 -0.089 0.000 1.181 342 A CA 2.180 54.143 52.037 -0.123 0.000 0.623 342 A CB -1.266 17.600 19.000 -0.224 0.000 0.818 342 A HN 0.374 nan 8.150 nan 0.000 0.443 343 V N -0.086 119.709 119.914 -0.197 0.000 2.548 343 V HA -0.174 3.947 4.120 0.002 0.000 0.249 343 V C 2.578 178.707 176.094 0.058 0.000 1.055 343 V CA 1.915 64.139 62.300 -0.128 0.000 1.065 343 V CB -0.789 30.785 31.823 -0.415 0.000 0.681 343 V HN 0.627 nan 8.190 nan 0.000 0.462 344 R N 0.194 120.764 120.500 0.117 0.000 2.070 344 R HA -0.170 4.171 4.340 0.002 0.000 0.233 344 R C 2.380 178.750 176.300 0.116 0.000 1.137 344 R CA 2.221 58.415 56.100 0.157 0.000 0.945 344 R CB -0.564 29.844 30.300 0.179 0.000 0.845 344 R HN 0.507 nan 8.270 nan 0.000 0.430 345 T N 1.031 115.649 114.554 0.107 0.000 2.684 345 T HA -0.171 4.180 4.350 0.002 0.000 0.267 345 T C 1.876 176.613 174.700 0.063 0.000 1.036 345 T CA 1.549 63.699 62.100 0.083 0.000 1.148 345 T CB -0.447 68.475 68.868 0.091 0.000 0.863 345 T HN 0.483 nan 8.240 nan 0.000 0.436 346 A N 0.919 123.770 122.820 0.052 0.000 1.892 346 A HA -0.127 4.194 4.320 0.002 0.000 0.218 346 A C 2.616 180.230 177.584 0.050 0.000 1.188 346 A CA 1.872 53.933 52.037 0.041 0.000 0.631 346 A CB -1.145 17.871 19.000 0.027 0.000 0.822 346 A HN 0.375 nan 8.150 nan 0.000 0.447 347 V N -0.320 119.638 119.914 0.072 0.000 2.379 347 V HA -0.206 3.915 4.120 0.002 0.000 0.245 347 V C 2.407 178.535 176.094 0.058 0.000 1.044 347 V CA 1.817 64.164 62.300 0.078 0.000 1.036 347 V CB -0.550 31.348 31.823 0.125 0.000 0.664 347 V HN 0.564 nan 8.190 nan 0.000 0.453 348 I N 0.422 121.029 120.570 0.063 0.000 2.202 348 I HA -0.215 3.956 4.170 0.002 0.000 0.242 348 I C 2.374 178.510 176.117 0.032 0.000 1.091 348 I CA 1.419 62.747 61.300 0.046 0.000 1.368 348 I CB -0.400 37.631 38.000 0.053 0.000 1.058 348 I HN 0.354 nan 8.210 nan 0.000 0.410 349 N N 1.080 119.800 118.700 0.034 0.000 2.149 349 N HA -0.157 4.584 4.740 0.002 0.000 0.188 349 N C 1.771 177.292 175.510 0.018 0.000 1.019 349 N CA 1.670 54.735 53.050 0.025 0.000 0.857 349 N CB -0.412 38.091 38.487 0.027 0.000 0.997 349 N HN 0.378 nan 8.380 nan 0.000 0.426 350 A N 0.515 123.347 122.820 0.020 0.000 1.930 350 A HA 0.216 4.537 4.320 0.002 0.000 0.215 350 A C 2.293 179.880 177.584 0.006 0.000 1.176 350 A CA 1.494 53.538 52.037 0.013 0.000 0.632 350 A CB -0.633 18.375 19.000 0.014 0.000 0.819 350 A HN 0.290 nan 8.150 nan 0.000 0.445 351 A N 0.333 123.158 122.820 0.008 0.000 1.930 351 A HA -0.042 4.279 4.320 0.002 0.000 0.217 351 A C 2.415 179.994 177.584 -0.008 0.000 1.175 351 A CA 2.030 54.065 52.037 -0.004 0.000 0.627 351 A CB -0.816 18.182 19.000 -0.003 0.000 0.815 351 A HN 0.976 nan 8.150 nan 0.000 0.443 352 S N -1.440 114.259 115.700 -0.001 0.000 2.515 352 S HA 0.303 4.774 4.470 0.002 0.000 0.231 352 S C 1.487 176.085 174.600 -0.002 0.000 0.987 352 S CA 1.185 59.383 58.200 -0.002 0.000 0.936 352 S CB -0.564 62.638 63.200 0.003 0.000 0.766 352 S HN 1.956 nan 8.310 nan 0.000 0.528 353 G N 1.791 110.590 108.800 -0.001 0.000 2.153 353 G HA2 -0.299 3.662 3.960 0.002 0.000 0.252 353 G HA3 -0.299 3.662 3.960 0.002 0.000 0.252 353 G C 0.897 175.798 174.900 0.002 0.000 0.994 353 G CA 0.404 45.503 45.100 -0.001 0.000 0.698 353 G HN 0.548 nan 8.290 nan 0.000 0.521 354 R N -0.568 119.935 120.500 0.005 0.000 2.148 354 R HA 0.064 4.405 4.340 0.002 0.000 0.223 354 R C 1.116 177.421 176.300 0.009 0.000 1.088 354 R CA 1.182 57.287 56.100 0.007 0.000 0.985 354 R CB 0.094 30.400 30.300 0.010 0.000 0.880 354 R HN 0.602 nan 8.270 nan 0.000 0.451 355 Q N -0.348 119.457 119.800 0.009 0.000 2.456 355 Q HA 0.198 4.539 4.340 0.002 0.000 0.284 355 Q C -0.844 175.161 176.000 0.008 0.000 1.061 355 Q CA -0.600 55.209 55.803 0.010 0.000 0.799 355 Q CB 2.599 31.345 28.738 0.013 0.000 1.445 355 Q HN 0.060 nan 8.270 nan 0.000 0.411 356 T N -2.483 112.076 114.554 0.008 0.000 2.828 356 T HA 0.198 4.549 4.350 0.002 0.000 0.290 356 T C 1.312 176.017 174.700 0.008 0.000 1.019 356 T CA -0.667 61.437 62.100 0.007 0.000 1.031 356 T CB 0.650 69.522 68.868 0.007 0.000 1.001 356 T HN 0.321 nan 8.240 nan 0.000 0.531 357 V N 1.389 121.307 119.914 0.007 0.000 2.255 357 V HA -0.198 3.923 4.120 0.002 0.000 0.247 357 V C 2.613 178.711 176.094 0.008 0.000 1.051 357 V CA 2.219 64.523 62.300 0.007 0.000 1.018 357 V CB -0.802 31.025 31.823 0.007 0.000 0.641 357 V HN 0.921 nan 8.190 nan 0.000 0.445 358 D N -0.293 120.112 120.400 0.008 0.000 2.092 358 D HA -0.216 4.425 4.640 0.002 0.000 0.193 358 D C 2.168 178.472 176.300 0.007 0.000 0.994 358 D CA 1.764 55.769 54.000 0.007 0.000 0.828 358 D CB -0.097 40.708 40.800 0.009 0.000 0.963 358 D HN 0.587 nan 8.370 nan 0.000 0.450 359 E N 0.793 120.998 120.200 0.008 0.000 2.051 359 E HA -0.138 4.213 4.350 0.002 0.000 0.192 359 E C 2.178 178.783 176.600 0.010 0.000 0.991 359 E CA 1.021 57.426 56.400 0.009 0.000 0.799 359 E CB -0.068 29.638 29.700 0.010 0.000 0.748 359 E HN 0.189 nan 8.360 nan 0.000 0.449 360 A N 0.840 123.667 122.820 0.011 0.000 1.902 360 A HA -0.161 4.161 4.320 0.002 0.000 0.217 360 A C 2.144 179.733 177.584 0.009 0.000 1.181 360 A CA 1.170 53.215 52.037 0.013 0.000 0.623 360 A CB -0.564 18.445 19.000 0.016 0.000 0.818 360 A HN 0.153 nan 8.150 nan 0.000 0.443 361 L N -0.953 120.273 121.223 0.006 0.000 2.240 361 L HA -0.059 4.282 4.340 0.002 0.000 0.211 361 L C 2.556 179.423 176.870 -0.005 0.000 1.106 361 L CA 1.151 55.991 54.840 -0.000 0.000 0.793 361 L CB -0.302 41.756 42.059 -0.002 0.000 0.927 361 L HN 0.384 nan 8.230 nan 0.000 0.446 362 K N 0.352 120.752 120.400 -0.001 0.000 2.116 362 K HA -0.157 4.164 4.320 0.002 0.000 0.203 362 K C 1.351 177.951 176.600 0.001 0.000 1.052 362 K CA 1.313 57.600 56.287 -0.000 0.000 0.952 362 K CB 0.109 32.611 32.500 0.004 0.000 0.729 362 K HN 0.159 nan 8.250 nan 0.000 0.446 363 D N 0.623 121.026 120.400 0.004 0.000 2.144 363 D HA -0.087 4.554 4.640 0.002 0.000 0.199 363 D C 1.682 177.980 176.300 -0.002 0.000 0.984 363 D CA 1.186 55.190 54.000 0.006 0.000 0.834 363 D CB -0.024 40.784 40.800 0.013 0.000 0.955 363 D HN 0.306 nan 8.370 nan 0.000 0.465 364 A N 0.455 123.268 122.820 -0.011 0.000 1.877 364 A HA -0.240 4.081 4.320 0.002 0.000 0.216 364 A C 2.141 179.701 177.584 -0.041 0.000 1.186 364 A CA 1.962 53.978 52.037 -0.035 0.000 0.620 364 A CB -0.735 18.239 19.000 -0.043 0.000 0.822 364 A HN 0.200 nan 8.150 nan 0.000 0.443 365 Q N -0.207 119.577 119.800 -0.026 0.000 2.061 365 Q HA -0.149 4.192 4.340 0.002 0.000 0.204 365 Q C 1.983 177.980 176.000 -0.004 0.000 0.984 365 Q CA 2.812 58.602 55.803 -0.021 0.000 0.846 365 Q CB -0.928 27.799 28.738 -0.019 0.000 0.902 365 Q HN 0.564 nan 8.270 nan 0.000 0.421 366 T N 0.537 115.092 114.554 0.001 0.000 2.708 366 T HA -0.125 4.227 4.350 0.002 0.000 0.266 366 T C 1.734 176.440 174.700 0.010 0.000 1.037 366 T CA 1.466 63.572 62.100 0.011 0.000 1.146 366 T CB -0.222 68.654 68.868 0.013 0.000 0.865 366 T HN 0.324 nan 8.240 nan 0.000 0.435 367 R N 0.342 120.840 120.500 -0.003 0.000 2.083 367 R HA -0.034 4.307 4.340 0.002 0.000 0.237 367 R C 2.468 178.751 176.300 -0.029 0.000 1.137 367 R CA 1.412 57.502 56.100 -0.016 0.000 0.951 367 R CB -0.618 29.659 30.300 -0.038 0.000 0.851 367 R HN 0.422 nan 8.270 nan 0.000 0.434 368 I N 0.171 120.725 120.570 -0.027 0.000 2.252 368 I HA -0.210 3.962 4.170 0.002 0.000 0.245 368 I C 2.369 178.537 176.117 0.085 0.000 1.102 368 I CA 1.619 62.931 61.300 0.019 0.000 1.385 368 I CB -0.394 37.628 38.000 0.036 0.000 1.064 368 I HN 0.268 nan 8.210 nan 0.000 0.414 369 T N -2.152 112.446 114.554 0.072 0.000 3.129 369 T HA 0.104 4.455 4.350 0.002 0.000 0.251 369 T C 0.996 175.735 174.700 0.064 0.000 1.117 369 T CA -0.254 61.900 62.100 0.091 0.000 1.034 369 T CB -0.123 68.795 68.868 0.082 0.000 0.968 369 T HN 0.084 nan 8.240 nan 0.000 0.526 370 K N 0.000 120.428 120.400 0.047 0.000 2.780 370 K HA 0.000 4.321 4.320 0.002 0.000 0.191 370 K CA 0.000 56.311 56.287 0.040 0.000 0.838 370 K CB 0.000 32.521 32.500 0.035 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543