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 3k8h_1_A DATA FIRST_RESID 30 DATA SEQUENCE WKASVDPLGV VGSGADVYLY FPVAGNENLI SRIIENHESK ADIKKIVDRT DATA SEQUENCE TAVYGAFFAR SKEFRLFGSG SYPYAFTNLI FSRSDGWAST KTXHGITYYE DATA SEQUENCE SEHTDVSIPA PHFSCVIFGS SKRERMSKML SRLVNPDRPQ LPPRFEKECT DATA SEQUENCE SEGTSQTVAL YIKNGGHFIT KLLNFPQLNL PLGAMELYLT ARRNEYLYTL DATA SEQUENCE SLQLGNAKIN FPIQFLISRV LNAHIHVEGD RLIIEDGTIS AERLASVISS DATA SEQUENCE LYS 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 30 W HA 0.000 nan 4.660 nan 0.000 0.303 30 W C 0.000 176.580 176.519 0.102 0.000 1.175 30 W CA 0.000 57.379 57.345 0.057 0.000 1.226 30 W CB 0.000 29.493 29.460 0.055 0.000 1.126 31 K N 1.696 121.651 120.400 -0.741 0.000 2.097 31 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 31 K C 2.080 178.631 176.600 -0.081 0.000 1.049 31 K CA 1.884 57.859 56.287 -0.520 0.000 0.933 31 K CB -0.589 31.487 32.500 -0.706 0.000 0.717 31 K HN 0.312 nan 8.250 nan 0.000 0.442 32 A N 0.719 123.484 122.820 -0.093 0.000 1.920 32 A HA -0.210 4.110 4.320 -0.000 0.000 0.229 32 A C 1.207 178.814 177.584 0.038 0.000 1.516 32 A CA 2.398 54.423 52.037 -0.019 0.000 0.714 32 A CB -0.386 18.606 19.000 -0.013 0.000 0.845 32 A HN 0.382 nan 8.150 nan 0.000 0.493 33 S N -3.353 112.385 115.700 0.063 0.000 2.578 33 S HA 0.474 4.944 4.470 -0.000 0.000 0.285 33 S C -1.123 173.502 174.600 0.042 0.000 1.126 33 S CA -0.035 58.213 58.200 0.079 0.000 0.878 33 S CB 1.416 64.644 63.200 0.046 0.000 1.091 33 S HN 1.693 nan 8.310 nan 0.000 0.450 34 V N 0.934 120.843 119.914 -0.009 0.000 2.876 34 V HA 0.754 4.873 4.120 -0.000 0.000 0.312 34 V C -1.146 174.811 176.094 -0.229 0.000 1.085 34 V CA -0.751 61.470 62.300 -0.131 0.000 0.945 34 V CB 2.063 33.745 31.823 -0.236 0.000 1.017 34 V HN 0.817 nan 8.190 nan 0.000 0.428 35 D N 4.524 124.777 120.400 -0.246 0.000 2.396 35 D HA 0.475 5.115 4.640 -0.000 0.000 0.225 35 D C -1.769 174.241 176.300 -0.483 0.000 1.121 35 D CA -1.953 51.868 54.000 -0.297 0.000 0.853 35 D CB 2.188 42.880 40.800 -0.179 0.000 1.043 35 D HN 0.409 nan 8.370 nan 0.000 0.500 36 P HA -0.105 nan 4.420 nan 0.000 0.217 36 P C 1.563 178.553 177.300 -0.517 0.000 1.148 36 P CA 0.824 63.227 63.100 -1.162 0.000 0.828 36 P CB 0.365 31.072 31.700 -1.654 0.000 0.783 37 L N -1.529 119.526 121.223 -0.280 0.000 2.156 37 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 37 L C 2.616 179.468 176.870 -0.030 0.000 1.095 37 L CA 1.500 56.320 54.840 -0.034 0.000 0.770 37 L CB -1.402 40.653 42.059 -0.008 0.000 0.914 37 L HN 0.043 nan 8.230 nan 0.000 0.439 38 G N -0.592 108.147 108.800 -0.102 0.000 2.448 38 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 38 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 38 G C 1.516 176.397 174.900 -0.032 0.000 1.127 38 G CA 0.828 45.892 45.100 -0.060 0.000 0.766 38 G HN 0.205 nan 8.290 nan 0.000 0.552 39 V N 1.025 120.886 119.914 -0.088 0.000 2.407 39 V HA -0.126 3.993 4.120 -0.000 0.000 0.245 39 V C 3.109 179.268 176.094 0.108 0.000 1.041 39 V CA 1.512 63.799 62.300 -0.022 0.000 1.040 39 V CB -0.073 31.689 31.823 -0.102 0.000 0.671 39 V HN 0.371 nan 8.190 nan 0.000 0.455 40 V N -0.663 119.354 119.914 0.173 0.000 2.490 40 V HA 0.353 4.473 4.120 -0.000 0.000 0.250 40 V C 1.035 177.345 176.094 0.361 0.000 1.061 40 V CA 1.107 63.590 62.300 0.306 0.000 1.064 40 V CB -1.286 30.781 31.823 0.406 0.000 0.670 40 V HN 0.983 nan 8.190 nan 0.000 0.461 41 G N 0.060 109.055 108.800 0.325 0.000 2.539 41 G HA2 0.186 4.146 3.960 -0.000 0.000 0.686 41 G HA3 0.186 4.146 3.960 -0.000 0.000 0.686 41 G C -0.414 174.749 174.900 0.438 0.000 1.258 41 G CA -0.264 45.032 45.100 0.327 0.000 0.846 41 G HN 1.461 nan 8.290 nan 0.000 0.647 42 S N -0.367 115.521 115.700 0.314 0.000 2.669 42 S HA 0.797 5.267 4.470 -0.000 0.000 0.270 42 S C 1.501 176.315 174.600 0.357 0.000 1.225 42 S CA 0.730 59.111 58.200 0.301 0.000 0.991 42 S CB 1.693 64.983 63.200 0.150 0.000 0.987 42 S HN 2.890 nan 8.310 nan 0.000 0.552 43 G N -0.669 108.294 108.800 0.271 0.000 2.176 43 G HA2 0.012 3.972 3.960 -0.000 0.000 0.253 43 G HA3 0.012 3.972 3.960 -0.000 0.000 0.253 43 G C 0.301 175.197 174.900 -0.006 0.000 0.979 43 G CA -0.000 45.209 45.100 0.183 0.000 0.641 43 G HN 1.479 nan 8.290 nan 0.000 0.530 44 A N -0.027 122.567 122.820 -0.376 0.000 2.366 44 A HA 0.582 4.902 4.320 -0.000 0.000 0.249 44 A C 1.143 178.305 177.584 -0.702 0.000 1.084 44 A CA 0.669 51.977 52.037 -1.215 0.000 0.794 44 A CB 0.358 18.180 19.000 -1.964 0.000 1.034 44 A HN 0.225 nan 8.150 nan 0.000 0.491 45 D N -0.577 119.449 120.400 -0.623 0.000 2.271 45 D HA 0.102 4.742 4.640 -0.000 0.000 0.206 45 D C -0.231 175.869 176.300 -0.334 0.000 0.967 45 D CA 1.243 55.044 54.000 -0.332 0.000 0.867 45 D CB 0.336 41.040 40.800 -0.161 0.000 0.960 45 D HN 0.212 nan 8.370 nan 0.000 0.509 46 V N 1.066 120.731 119.914 -0.416 0.000 2.733 46 V HA 0.244 4.364 4.120 -0.000 0.000 0.306 46 V C -1.262 174.572 176.094 -0.433 0.000 1.084 46 V CA -0.927 61.176 62.300 -0.328 0.000 0.905 46 V CB 1.768 33.502 31.823 -0.149 0.000 1.010 46 V HN -0.068 nan 8.190 nan 0.000 0.424 47 Y N 4.565 124.839 120.300 -0.043 0.000 2.387 47 Y HA 0.831 5.381 4.550 -0.000 0.000 0.336 47 Y C -0.280 175.800 175.900 0.301 0.000 1.067 47 Y CA -0.826 57.328 58.100 0.091 0.000 1.114 47 Y CB 1.834 40.219 38.460 -0.124 0.000 1.208 47 Y HN 0.458 nan 8.280 nan 0.000 0.458 48 L N 3.493 125.073 121.223 0.595 0.000 2.422 48 L HA 0.467 4.807 4.340 -0.000 0.000 0.264 48 L C -1.463 175.658 176.870 0.417 0.000 0.984 48 L CA -0.953 54.144 54.840 0.429 0.000 0.819 48 L CB 1.932 44.233 42.059 0.404 0.000 1.330 48 L HN 0.548 nan 8.230 nan 0.000 0.410 49 Y N 2.508 122.718 120.300 -0.150 0.000 2.354 49 Y HA 0.711 5.261 4.550 -0.000 0.000 0.330 49 Y C -1.820 173.803 175.900 -0.463 0.000 1.011 49 Y CA -1.050 56.877 58.100 -0.289 0.000 1.099 49 Y CB 1.333 39.488 38.460 -0.509 0.000 1.179 49 Y HN 0.402 nan 8.280 nan 0.000 0.442 50 F N 8.201 127.718 119.950 -0.721 0.000 2.445 50 F HA 0.509 5.035 4.527 -0.001 0.000 0.348 50 F C -2.346 172.980 175.800 -0.789 0.000 1.125 50 F CA -2.400 55.252 58.000 -0.580 0.000 0.983 50 F CB 1.626 40.464 39.000 -0.269 0.000 1.198 50 F HN 0.352 nan 8.300 nan 0.000 0.436 51 P HA 0.098 nan 4.420 nan 0.000 0.280 51 P C 0.649 177.912 177.300 -0.061 0.000 1.244 51 P CA -0.094 62.848 63.100 -0.263 0.000 0.784 51 P CB 1.960 33.593 31.700 -0.111 0.000 0.913 52 V N 2.819 122.714 119.914 -0.030 0.000 2.307 52 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 52 V C 1.485 177.587 176.094 0.013 0.000 1.045 52 V CA 1.926 64.225 62.300 -0.001 0.000 1.024 52 V CB -1.348 30.471 31.823 -0.006 0.000 0.651 52 V HN 0.671 nan 8.190 nan 0.000 0.449 53 A N 0.373 123.199 122.820 0.010 0.000 2.561 53 A HA 0.397 4.717 4.320 -0.000 0.000 0.251 53 A C 1.579 179.178 177.584 0.025 0.000 1.062 53 A CA 0.823 52.868 52.037 0.013 0.000 0.761 53 A CB -0.879 18.127 19.000 0.010 0.000 0.986 53 A HN 1.476 nan 8.150 nan 0.000 0.510 54 G N 2.217 111.031 108.800 0.024 0.000 2.199 54 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 54 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 54 G C 0.353 175.293 174.900 0.066 0.000 0.982 54 G CA 0.423 45.539 45.100 0.027 0.000 0.632 54 G HN 0.811 nan 8.290 nan 0.000 0.529 55 N N 0.097 118.854 118.700 0.095 0.000 2.299 55 N HA 0.232 4.971 4.740 -0.000 0.000 0.246 55 N C 1.158 176.730 175.510 0.104 0.000 1.254 55 N CA 0.370 53.523 53.050 0.172 0.000 0.879 55 N CB 0.658 39.285 38.487 0.232 0.000 1.214 55 N HN 0.398 nan 8.380 nan 0.000 0.510 56 E N 1.004 121.235 120.200 0.052 0.000 2.077 56 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 56 E C 1.662 178.268 176.600 0.009 0.000 0.989 56 E CA 1.084 57.491 56.400 0.012 0.000 0.800 56 E CB -0.092 29.608 29.700 0.001 0.000 0.746 56 E HN 0.275 nan 8.360 nan 0.000 0.452 57 N N 0.074 118.795 118.700 0.036 0.000 2.084 57 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 57 N C 1.642 177.172 175.510 0.033 0.000 1.030 57 N CA 0.878 53.948 53.050 0.034 0.000 0.849 57 N CB -0.160 38.358 38.487 0.052 0.000 1.012 57 N HN 0.159 nan 8.380 nan 0.000 0.423 58 L N 0.467 121.740 121.223 0.084 0.000 2.017 58 L HA 0.015 4.354 4.340 -0.000 0.000 0.208 58 L C 1.965 178.794 176.870 -0.068 0.000 1.073 58 L CA 1.494 56.359 54.840 0.041 0.000 0.745 58 L CB -0.629 41.477 42.059 0.078 0.000 0.894 58 L HN 0.289 nan 8.230 nan 0.000 0.432 59 I N -0.865 119.644 120.570 -0.102 0.000 2.127 59 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 59 I C 2.492 178.501 176.117 -0.180 0.000 1.075 59 I CA 1.568 62.729 61.300 -0.231 0.000 1.334 59 I CB -0.595 37.267 38.000 -0.231 0.000 1.040 59 I HN 0.263 nan 8.210 nan 0.000 0.405 60 S N 0.450 116.084 115.700 -0.110 0.000 2.359 60 S HA -0.203 4.266 4.470 -0.000 0.000 0.223 60 S C 2.070 176.609 174.600 -0.101 0.000 1.039 60 S CA 1.291 59.436 58.200 -0.091 0.000 1.042 60 S CB -0.320 62.847 63.200 -0.055 0.000 0.915 60 S HN 0.334 nan 8.310 nan 0.000 0.439 61 R N 0.536 120.983 120.500 -0.088 0.000 2.096 61 R HA -0.076 4.264 4.340 -0.000 0.000 0.240 61 R C 2.248 178.459 176.300 -0.149 0.000 1.139 61 R CA 1.363 57.406 56.100 -0.095 0.000 0.952 61 R CB -0.863 29.398 30.300 -0.066 0.000 0.854 61 R HN 0.451 nan 8.270 nan 0.000 0.436 62 I N 0.579 121.040 120.570 -0.182 0.000 2.202 62 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 62 I C 2.431 178.376 176.117 -0.287 0.000 1.091 62 I CA 1.203 62.354 61.300 -0.249 0.000 1.368 62 I CB -0.264 37.576 38.000 -0.267 0.000 1.058 62 I HN 0.065 nan 8.210 nan 0.000 0.410 63 I N 0.653 121.081 120.570 -0.236 0.000 2.208 63 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 63 I C 2.418 178.435 176.117 -0.168 0.000 1.097 63 I CA 1.626 62.803 61.300 -0.205 0.000 1.363 63 I CB -0.335 37.566 38.000 -0.166 0.000 1.051 63 I HN 0.241 nan 8.210 nan 0.000 0.413 64 E N 0.603 120.718 120.200 -0.143 0.000 2.110 64 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 64 E C 1.735 178.262 176.600 -0.123 0.000 0.988 64 E CA 1.034 57.373 56.400 -0.103 0.000 0.804 64 E CB -0.115 29.537 29.700 -0.080 0.000 0.745 64 E HN 0.421 nan 8.360 nan 0.000 0.458 65 N N -0.237 118.335 118.700 -0.214 0.000 2.519 65 N HA -0.119 4.620 4.740 -0.000 0.000 0.186 65 N C 0.883 176.206 175.510 -0.311 0.000 1.062 65 N CA 1.109 53.989 53.050 -0.283 0.000 0.910 65 N CB 0.001 38.257 38.487 -0.385 0.000 0.958 65 N HN 0.452 nan 8.380 nan 0.000 0.445 66 H N -1.369 117.669 119.070 -0.053 0.000 2.247 66 H HA 0.256 4.812 4.556 0.000 0.000 0.267 66 H C 0.059 175.384 175.328 -0.004 0.000 0.952 66 H CA -0.304 55.740 56.048 -0.007 0.000 1.250 66 H CB 0.573 30.207 29.762 -0.214 0.000 1.441 66 H HN 0.005 nan 8.280 nan 0.000 0.553 67 E N 0.349 120.562 120.200 0.023 0.000 2.199 67 E HA 0.295 4.645 4.350 -0.000 0.000 0.269 67 E C 0.063 176.671 176.600 0.014 0.000 0.899 67 E CA -0.339 56.077 56.400 0.027 0.000 0.772 67 E CB 1.939 31.615 29.700 -0.040 0.000 1.155 67 E HN 0.092 nan 8.360 nan 0.000 0.408 68 S N 2.975 118.698 115.700 0.039 0.000 2.502 68 S HA 0.173 4.643 4.470 -0.000 0.000 0.215 68 S C 0.075 174.697 174.600 0.036 0.000 1.009 68 S CA -0.110 58.105 58.200 0.026 0.000 0.908 68 S CB 0.091 63.308 63.200 0.028 0.000 0.801 68 S HN 0.431 nan 8.310 nan 0.000 0.505 69 K N 1.293 121.731 120.400 0.064 0.000 2.489 69 K HA 0.163 4.483 4.320 -0.000 0.000 0.278 69 K C 1.044 177.695 176.600 0.086 0.000 1.000 69 K CA 0.208 56.557 56.287 0.104 0.000 1.012 69 K CB 0.677 33.296 32.500 0.197 0.000 0.903 69 K HN 0.256 nan 8.250 nan 0.000 0.485 70 A N 3.966 126.822 122.820 0.060 0.000 2.014 70 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 70 A C 1.311 178.885 177.584 -0.017 0.000 1.163 70 A CA 1.222 53.268 52.037 0.014 0.000 0.652 70 A CB -0.150 18.849 19.000 -0.001 0.000 0.808 70 A HN 0.853 nan 8.150 nan 0.000 0.449 71 D N 0.466 120.844 120.400 -0.036 0.000 2.116 71 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 71 D C 1.812 178.029 176.300 -0.138 0.000 0.998 71 D CA 1.663 55.525 54.000 -0.231 0.000 0.836 71 D CB -0.299 40.238 40.800 -0.439 0.000 0.951 71 D HN 0.537 nan 8.370 nan 0.000 0.449 72 I N 0.983 121.544 120.570 -0.014 0.000 2.202 72 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 72 I C 2.563 178.676 176.117 -0.006 0.000 1.091 72 I CA 0.894 62.199 61.300 0.008 0.000 1.368 72 I CB -0.096 37.930 38.000 0.043 0.000 1.058 72 I HN -0.122 nan 8.210 nan 0.000 0.410 73 K N 1.026 121.419 120.400 -0.012 0.000 2.074 73 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 73 K C 2.052 178.654 176.600 0.003 0.000 1.048 73 K CA 1.506 57.783 56.287 -0.016 0.000 0.926 73 K CB -0.223 32.266 32.500 -0.018 0.000 0.713 73 K HN 0.379 nan 8.250 nan 0.000 0.444 74 K N 0.317 120.733 120.400 0.026 0.000 2.103 74 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 74 K C 2.242 178.932 176.600 0.149 0.000 1.052 74 K CA 0.804 57.149 56.287 0.097 0.000 0.945 74 K CB -0.077 32.519 32.500 0.160 0.000 0.722 74 K HN 0.114 nan 8.250 nan 0.000 0.443 75 I N 0.736 121.413 120.570 0.178 0.000 2.179 75 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 75 I C 2.205 178.397 176.117 0.125 0.000 1.088 75 I CA 1.008 62.431 61.300 0.205 0.000 1.357 75 I CB -0.301 37.752 38.000 0.090 0.000 1.051 75 I HN -0.101 nan 8.210 nan 0.000 0.409 76 V N 0.892 120.837 119.914 0.051 0.000 2.332 76 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 76 V C 1.950 178.043 176.094 -0.003 0.000 1.055 76 V CA 2.057 64.368 62.300 0.019 0.000 1.038 76 V CB -0.778 31.028 31.823 -0.029 0.000 0.651 76 V HN 0.401 nan 8.190 nan 0.000 0.450 77 D N 0.195 120.577 120.400 -0.029 0.000 2.221 77 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 77 D C 1.988 178.222 176.300 -0.110 0.000 0.982 77 D CA 1.064 55.025 54.000 -0.065 0.000 0.857 77 D CB -0.205 40.552 40.800 -0.071 0.000 0.934 77 D HN 0.469 nan 8.370 nan 0.000 0.475 78 R N -0.196 120.218 120.500 -0.144 0.000 2.552 78 R HA 0.212 4.552 4.340 -0.000 0.000 0.314 78 R C -0.152 176.035 176.300 -0.188 0.000 1.041 78 R CA 0.015 55.969 56.100 -0.244 0.000 1.076 78 R CB 0.549 30.559 30.300 -0.484 0.000 1.290 78 R HN -0.048 nan 8.270 nan 0.000 0.563 79 T N 0.083 114.620 114.554 -0.029 0.000 2.823 79 T HA 0.135 4.485 4.350 -0.000 0.000 0.279 79 T C 1.279 175.995 174.700 0.028 0.000 0.998 79 T CA -0.580 61.553 62.100 0.055 0.000 0.994 79 T CB 2.069 71.041 68.868 0.173 0.000 0.960 79 T HN 0.174 nan 8.240 nan 0.000 0.448 80 T N -0.598 113.990 114.554 0.058 0.000 3.031 80 T HA 0.515 4.865 4.350 -0.000 0.000 0.254 80 T C 0.663 175.405 174.700 0.070 0.000 1.060 80 T CA 0.197 62.332 62.100 0.058 0.000 1.135 80 T CB 0.201 69.111 68.868 0.070 0.000 0.896 80 T HN 0.776 nan 8.240 nan 0.000 0.472 81 A N 0.345 123.242 122.820 0.129 0.000 2.549 81 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 81 A C -1.415 176.235 177.584 0.110 0.000 1.061 81 A CA -0.700 51.361 52.037 0.040 0.000 0.690 81 A CB 2.068 21.146 19.000 0.131 0.000 1.287 81 A HN 0.240 nan 8.150 nan 0.000 0.402 82 V N 2.004 121.865 119.914 -0.088 0.000 2.487 82 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 82 V C -1.484 174.627 176.094 0.027 0.000 1.028 82 V CA -0.348 62.020 62.300 0.113 0.000 0.860 82 V CB 1.336 33.216 31.823 0.094 0.000 0.991 82 V HN 0.772 nan 8.190 nan 0.000 0.427 83 Y N 2.458 123.019 120.300 0.435 0.000 2.328 83 Y HA 0.769 5.319 4.550 0.000 0.000 0.337 83 Y C 0.707 176.889 175.900 0.470 0.000 0.966 83 Y CA -0.518 57.873 58.100 0.485 0.000 1.136 83 Y CB 2.241 40.971 38.460 0.450 0.000 1.170 83 Y HN 0.725 nan 8.280 nan 0.000 0.470 84 G N 0.910 110.076 108.800 0.611 0.000 2.533 84 G HA2 0.801 4.761 3.960 -0.000 0.000 0.304 84 G HA3 0.801 4.761 3.960 -0.000 0.000 0.304 84 G C -1.735 173.459 174.900 0.490 0.000 1.263 84 G CA -1.086 44.342 45.100 0.546 0.000 0.964 84 G HN 0.774 nan 8.290 nan 0.000 0.479 85 A N 0.258 123.310 122.820 0.387 0.000 2.427 85 A HA 0.688 5.007 4.320 -0.000 0.000 0.298 85 A C -1.757 175.831 177.584 0.008 0.000 1.036 85 A CA -0.581 51.466 52.037 0.017 0.000 0.701 85 A CB 1.421 20.397 19.000 -0.041 0.000 1.250 85 A HN 1.178 nan 8.150 nan 0.000 0.412 86 F N 2.138 121.834 119.950 -0.424 0.000 2.443 86 F HA 0.812 5.339 4.527 0.001 0.000 0.335 86 F C -1.518 173.908 175.800 -0.624 0.000 1.104 86 F CA -1.286 56.389 58.000 -0.541 0.000 1.013 86 F CB 1.083 39.677 39.000 -0.677 0.000 1.136 86 F HN 0.412 nan 8.300 nan 0.000 0.470 87 F N 5.462 124.628 119.950 -1.307 0.000 2.434 87 F HA 0.485 5.012 4.527 -0.000 0.000 0.355 87 F C 0.862 175.960 175.800 -1.170 0.000 1.115 87 F CA -0.447 57.009 58.000 -0.907 0.000 1.010 87 F CB 1.569 40.268 39.000 -0.500 0.000 1.234 87 F HN 0.708 nan 8.300 nan 0.000 0.439 88 A N 4.036 126.454 122.820 -0.670 0.000 1.902 88 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 88 A C 2.416 179.902 177.584 -0.165 0.000 1.181 88 A CA 1.360 53.205 52.037 -0.320 0.000 0.623 88 A CB -0.286 18.702 19.000 -0.020 0.000 0.818 88 A HN 0.777 nan 8.150 nan 0.000 0.443 89 R N 0.071 120.500 120.500 -0.118 0.000 2.083 89 R HA -0.119 4.220 4.340 -0.000 0.000 0.237 89 R C 2.244 178.499 176.300 -0.075 0.000 1.137 89 R CA 1.869 57.928 56.100 -0.068 0.000 0.951 89 R CB -0.322 29.950 30.300 -0.045 0.000 0.851 89 R HN 0.691 nan 8.270 nan 0.000 0.434 90 S N 0.108 115.745 115.700 -0.106 0.000 2.575 90 S HA 0.118 4.588 4.470 -0.000 0.000 0.215 90 S C -0.025 174.521 174.600 -0.089 0.000 0.966 90 S CA -0.314 57.824 58.200 -0.103 0.000 0.911 90 S CB 0.131 63.242 63.200 -0.148 0.000 0.780 90 S HN 0.174 nan 8.310 nan 0.000 0.514 91 K N 1.858 122.188 120.400 -0.117 0.000 4.405 91 K HA -0.199 4.121 4.320 -0.000 0.000 0.287 91 K C -0.559 176.054 176.600 0.021 0.000 0.905 91 K CA 1.131 57.424 56.287 0.009 0.000 0.867 91 K CB -1.704 30.891 32.500 0.159 0.000 1.652 91 K HN 0.937 nan 8.250 nan 0.000 0.435 92 E N 0.504 120.570 120.200 -0.222 0.000 2.375 92 E HA 0.507 4.857 4.350 -0.000 0.000 0.280 92 E C -1.196 175.349 176.600 -0.092 0.000 0.972 92 E CA -1.061 55.265 56.400 -0.123 0.000 0.782 92 E CB 1.041 30.683 29.700 -0.097 0.000 1.229 92 E HN 0.023 nan 8.360 nan 0.000 0.439 93 F N 1.183 121.259 119.950 0.210 0.000 2.436 93 F HA 0.498 5.024 4.527 -0.001 0.000 0.340 93 F C 0.397 176.348 175.800 0.252 0.000 1.113 93 F CA -0.628 57.557 58.000 0.309 0.000 1.022 93 F CB 1.768 40.958 39.000 0.316 0.000 1.128 93 F HN 0.219 nan 8.300 nan 0.000 0.466 94 R N 4.446 125.226 120.500 0.467 0.000 2.445 94 R HA 0.788 5.128 4.340 -0.000 0.000 0.308 94 R C -1.528 175.017 176.300 0.410 0.000 0.961 94 R CA -0.907 55.417 56.100 0.373 0.000 0.862 94 R CB 1.855 32.348 30.300 0.322 0.000 1.144 94 R HN 0.587 nan 8.270 nan 0.000 0.447 95 L N 2.979 124.412 121.223 0.351 0.000 2.431 95 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 95 L C -1.122 175.975 176.870 0.378 0.000 0.978 95 L CA -0.795 54.265 54.840 0.366 0.000 0.822 95 L CB 2.009 44.224 42.059 0.260 0.000 1.310 95 L HN 0.523 nan 8.230 nan 0.000 0.409 96 F N 1.321 121.456 119.950 0.307 0.000 2.449 96 F HA 0.787 5.314 4.527 -0.001 0.000 0.342 96 F C 0.316 176.351 175.800 0.393 0.000 1.127 96 F CA -0.394 57.778 58.000 0.288 0.000 0.975 96 F CB 1.677 40.809 39.000 0.220 0.000 1.146 96 F HN 0.400 nan 8.300 nan 0.000 0.444 97 G N 3.044 111.870 108.800 0.042 0.000 2.415 97 G HA2 0.472 4.432 3.960 -0.000 0.000 0.327 97 G HA3 0.472 4.432 3.960 -0.000 0.000 0.327 97 G C -1.307 173.771 174.900 0.296 0.000 1.182 97 G CA -0.711 44.548 45.100 0.265 0.000 0.924 97 G HN 0.782 nan 8.290 nan 0.000 0.470 98 S N 1.131 117.156 115.700 0.541 0.000 2.475 98 S HA 0.919 5.389 4.470 -0.000 0.000 0.298 98 S C 0.440 175.228 174.600 0.313 0.000 1.119 98 S CA 0.143 58.672 58.200 0.548 0.000 1.085 98 S CB 1.966 65.558 63.200 0.653 0.000 1.028 98 S HN 1.628 nan 8.310 nan 0.000 0.489 99 G N 1.330 110.193 108.800 0.106 0.000 2.565 99 G HA2 0.537 4.496 3.960 -0.000 0.000 0.142 99 G HA3 0.537 4.496 3.960 -0.000 0.000 0.142 99 G C -1.448 173.151 174.900 -0.501 0.000 1.181 99 G CA -0.627 44.295 45.100 -0.295 0.000 1.066 99 G HN 0.999 nan 8.290 nan 0.000 0.530 100 S N -0.027 115.079 115.700 -0.990 0.000 2.750 100 S HA 0.547 5.017 4.470 -0.000 0.000 0.276 100 S C -1.932 172.216 174.600 -0.753 0.000 1.165 100 S CA -0.321 57.499 58.200 -0.633 0.000 1.047 100 S CB 0.913 63.941 63.200 -0.286 0.000 1.056 100 S HN 0.496 nan 8.310 nan 0.000 0.481 101 Y N 1.511 121.760 120.300 -0.084 0.000 2.662 101 Y HA 0.380 4.930 4.550 -0.001 0.000 0.358 101 Y C -2.771 173.204 175.900 0.124 0.000 1.041 101 Y CA -2.515 55.632 58.100 0.078 0.000 1.184 101 Y CB 0.015 38.580 38.460 0.176 0.000 1.114 101 Y HN 0.356 nan 8.280 nan 0.000 0.650 102 P HA 0.004 nan 4.420 nan 0.000 0.272 102 P C 0.986 178.439 177.300 0.256 0.000 1.223 102 P CA -0.187 63.014 63.100 0.169 0.000 0.784 102 P CB 0.982 32.747 31.700 0.108 0.000 0.923 103 Y N 2.486 122.847 120.300 0.102 0.000 2.181 103 Y HA -0.340 4.210 4.550 -0.000 0.000 0.284 103 Y C 2.243 178.185 175.900 0.070 0.000 1.179 103 Y CA 2.261 60.412 58.100 0.085 0.000 1.179 103 Y CB -0.561 37.935 38.460 0.061 0.000 0.973 103 Y HN 0.425 nan 8.280 nan 0.000 0.519 104 A N -0.162 122.675 122.820 0.029 0.000 1.978 104 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 104 A C 2.049 179.601 177.584 -0.052 0.000 1.170 104 A CA 1.689 53.693 52.037 -0.055 0.000 0.636 104 A CB -1.354 17.675 19.000 0.049 0.000 0.810 104 A HN 0.718 nan 8.150 nan 0.000 0.448 105 F N 1.628 121.516 119.950 -0.103 0.000 2.118 105 F HA -0.095 4.432 4.527 -0.001 0.000 0.293 105 F C 2.640 178.342 175.800 -0.162 0.000 1.102 105 F CA 2.338 60.275 58.000 -0.106 0.000 1.247 105 F CB -0.904 38.070 39.000 -0.044 0.000 1.017 105 F HN 0.271 nan 8.300 nan 0.000 0.475 106 T N -1.451 112.821 114.554 -0.470 0.000 2.821 106 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 106 T C 1.815 176.240 174.700 -0.458 0.000 1.046 106 T CA 1.644 63.407 62.100 -0.562 0.000 1.139 106 T CB -1.089 67.725 68.868 -0.089 0.000 0.871 106 T HN 0.400 nan 8.240 nan 0.000 0.454 107 N N 0.935 119.353 118.700 -0.470 0.000 2.289 107 N HA 0.028 4.767 4.740 -0.000 0.000 0.184 107 N C 1.465 176.782 175.510 -0.322 0.000 1.016 107 N CA 0.846 53.636 53.050 -0.433 0.000 0.872 107 N CB -0.507 37.559 38.487 -0.701 0.000 0.973 107 N HN 0.505 nan 8.380 nan 0.000 0.433 108 L N 0.393 121.394 121.223 -0.369 0.000 2.607 108 L HA 0.268 4.608 4.340 -0.000 0.000 0.228 108 L C 0.656 177.297 176.870 -0.382 0.000 1.123 108 L CA -0.219 54.444 54.840 -0.296 0.000 0.890 108 L CB -0.309 41.623 42.059 -0.211 0.000 1.103 108 L HN 0.248 nan 8.230 nan 0.000 0.468 109 I N -5.996 114.209 120.570 -0.607 0.000 3.573 109 I HA 0.469 4.639 4.170 -0.000 0.000 0.285 109 I C -0.243 175.425 176.117 -0.747 0.000 1.203 109 I CA -1.032 59.797 61.300 -0.785 0.000 1.033 109 I CB 0.805 38.070 38.000 -1.225 0.000 1.348 109 I HN -0.129 nan 8.210 nan 0.000 0.525 110 F N 0.617 120.124 119.950 -0.739 0.000 3.027 110 F HA -0.177 4.350 4.527 -0.000 0.000 0.276 110 F C 0.750 176.398 175.800 -0.254 0.000 0.967 110 F CA 0.658 58.098 58.000 -0.934 0.000 0.929 110 F CB -2.547 35.665 39.000 -1.313 0.000 0.873 110 F HN 0.676 nan 8.300 nan 0.000 0.787 111 S N -0.549 115.194 115.700 0.071 0.000 2.584 111 S HA 0.514 4.984 4.470 -0.000 0.000 0.273 111 S C 1.341 176.111 174.600 0.283 0.000 1.311 111 S CA -0.647 57.641 58.200 0.146 0.000 1.034 111 S CB 1.592 64.831 63.200 0.065 0.000 0.939 111 S HN 0.428 nan 8.310 nan 0.000 0.513 112 R N 1.471 122.096 120.500 0.208 0.000 2.193 112 R HA -0.068 4.271 4.340 -0.000 0.000 0.229 112 R C 2.300 178.680 176.300 0.134 0.000 1.110 112 R CA 1.386 57.599 56.100 0.188 0.000 0.988 112 R CB -0.567 29.811 30.300 0.130 0.000 0.871 112 R HN 0.889 nan 8.270 nan 0.000 0.458 113 S N 0.236 116.004 115.700 0.113 0.000 2.515 113 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 113 S C 0.947 175.591 174.600 0.073 0.000 0.987 113 S CA 0.739 58.983 58.200 0.074 0.000 0.936 113 S CB 0.196 63.428 63.200 0.055 0.000 0.766 113 S HN 0.151 nan 8.310 nan 0.000 0.528 114 D N 1.118 121.595 120.400 0.128 0.000 2.369 114 D HA 0.273 4.913 4.640 -0.000 0.000 0.211 114 D C 1.201 177.454 176.300 -0.078 0.000 1.077 114 D CA 0.653 54.710 54.000 0.095 0.000 0.842 114 D CB 0.426 41.377 40.800 0.251 0.000 0.947 114 D HN 0.584 nan 8.370 nan 0.000 0.509 115 G N 0.998 109.776 108.800 -0.037 0.000 2.142 115 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.225 115 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.225 115 G C -0.465 174.318 174.900 -0.194 0.000 1.015 115 G CA -0.547 44.471 45.100 -0.136 0.000 0.716 115 G HN 0.156 nan 8.290 nan 0.000 0.508 116 W N 0.387 121.747 121.300 0.099 0.000 2.391 116 W HA 0.729 5.389 4.660 -0.001 0.000 0.311 116 W C 0.356 176.950 176.519 0.125 0.000 1.087 116 W CA -0.293 57.137 57.345 0.141 0.000 1.209 116 W CB 1.618 31.212 29.460 0.222 0.000 1.273 116 W HN 0.548 nan 8.180 nan 0.000 0.482 117 A N 2.755 125.771 122.820 0.327 0.000 2.312 117 A HA 0.813 5.133 4.320 -0.000 0.000 0.326 117 A C -0.100 177.599 177.584 0.191 0.000 1.172 117 A CA -0.555 51.605 52.037 0.205 0.000 0.821 117 A CB 0.672 19.735 19.000 0.105 0.000 1.166 117 A HN 0.559 nan 8.150 nan 0.000 0.493 118 S N 0.405 116.159 115.700 0.090 0.000 2.648 118 S HA 0.909 5.378 4.470 -0.000 0.000 0.305 118 S C -0.579 173.947 174.600 -0.124 0.000 1.094 118 S CA -0.496 57.638 58.200 -0.110 0.000 0.983 118 S CB 1.712 64.812 63.200 -0.166 0.000 1.101 118 S HN 1.023 nan 8.310 nan 0.000 0.514 119 T N 0.100 114.526 114.554 -0.214 0.000 3.237 119 T HA 0.401 4.751 4.350 -0.000 0.000 0.319 119 T C -0.963 173.597 174.700 -0.233 0.000 1.037 119 T CA -0.845 61.140 62.100 -0.193 0.000 1.048 119 T CB 1.266 70.008 68.868 -0.210 0.000 1.081 119 T HN 0.778 nan 8.240 nan 0.000 0.455 120 K N 2.593 122.894 120.400 -0.165 0.000 2.350 120 K HA 0.503 4.823 4.320 -0.000 0.000 0.279 120 K C -0.416 176.077 176.600 -0.178 0.000 1.027 120 K CA 0.385 56.590 56.287 -0.138 0.000 0.969 120 K CB 0.141 32.598 32.500 -0.072 0.000 0.954 120 K HN 0.916 nan 8.250 nan 0.000 0.474 124 G N 0.839 109.743 108.800 0.174 0.000 3.088 124 G HA2 0.268 4.228 3.960 -0.000 0.000 0.212 124 G HA3 0.268 4.228 3.960 -0.000 0.000 0.212 124 G C 0.400 175.356 174.900 0.094 0.000 1.173 124 G CA 0.011 45.171 45.100 0.101 0.000 0.779 124 G HN 0.194 nan 8.290 nan 0.000 0.540 125 I N 1.951 122.588 120.570 0.112 0.000 2.416 125 I HA 0.152 4.322 4.170 -0.000 0.000 0.288 125 I C 0.132 176.327 176.117 0.130 0.000 1.051 125 I CA -0.083 61.300 61.300 0.137 0.000 1.375 125 I CB 1.337 39.440 38.000 0.173 0.000 1.407 125 I HN -0.146 nan 8.210 nan 0.000 0.516 126 T N 5.678 120.278 114.554 0.076 0.000 2.882 126 T HA 0.406 4.756 4.350 -0.000 0.000 0.287 126 T C -0.659 174.017 174.700 -0.040 0.000 0.992 126 T CA -0.235 61.820 62.100 -0.075 0.000 1.076 126 T CB 0.570 69.296 68.868 -0.237 0.000 0.961 126 T HN 0.114 nan 8.240 nan 0.000 0.490 127 Y N 1.366 121.360 120.300 -0.511 0.000 2.377 127 Y HA 0.497 5.047 4.550 -0.000 0.000 0.339 127 Y C -0.532 174.955 175.900 -0.688 0.000 1.011 127 Y CA -1.946 55.888 58.100 -0.444 0.000 1.093 127 Y CB 0.887 39.215 38.460 -0.221 0.000 1.201 127 Y HN 0.553 nan 8.280 nan 0.000 0.455 128 Y N 1.151 121.360 120.300 -0.152 0.000 2.341 128 Y HA 0.513 5.063 4.550 -0.000 0.000 0.338 128 Y C -0.078 175.912 175.900 0.151 0.000 0.965 128 Y CA -0.965 57.035 58.100 -0.168 0.000 1.108 128 Y CB 1.586 39.506 38.460 -0.901 0.000 1.180 128 Y HN 0.502 nan 8.280 nan 0.000 0.458 129 E N 1.587 122.029 120.200 0.404 0.000 2.256 129 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 129 E C -0.870 175.871 176.600 0.235 0.000 0.892 129 E CA -0.790 55.788 56.400 0.296 0.000 0.775 129 E CB 2.269 32.057 29.700 0.148 0.000 1.207 129 E HN 0.636 nan 8.360 nan 0.000 0.420 130 S N 0.940 116.655 115.700 0.026 0.000 2.794 130 S HA 0.236 4.705 4.470 -0.000 0.000 0.299 130 S C 0.860 175.358 174.600 -0.171 0.000 1.179 130 S CA -0.598 57.460 58.200 -0.237 0.000 0.838 130 S CB 1.499 64.253 63.200 -0.743 0.000 1.206 130 S HN 0.550 nan 8.310 nan 0.000 0.523 131 E N 0.717 120.774 120.200 -0.238 0.000 2.048 131 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 131 E C 1.210 177.573 176.600 -0.395 0.000 1.021 131 E CA 2.610 58.813 56.400 -0.329 0.000 0.825 131 E CB -0.446 29.018 29.700 -0.392 0.000 0.756 131 E HN 0.816 nan 8.360 nan 0.000 0.454 132 H N -2.366 116.678 119.070 -0.043 0.000 2.986 132 H HA 0.355 4.911 4.556 -0.000 0.000 0.267 132 H C -0.582 174.738 175.328 -0.014 0.000 1.072 132 H CA 0.322 56.312 56.048 -0.096 0.000 1.202 132 H CB 1.133 30.809 29.762 -0.143 0.000 1.535 132 H HN -0.069 nan 8.280 nan 0.000 0.522 133 T N 1.365 116.047 114.554 0.213 0.000 2.824 133 T HA 0.262 4.612 4.350 -0.000 0.000 0.282 133 T C -0.943 173.940 174.700 0.305 0.000 0.993 133 T CA -0.946 61.359 62.100 0.341 0.000 0.967 133 T CB 2.131 71.265 68.868 0.443 0.000 0.960 133 T HN 0.081 nan 8.240 nan 0.000 0.441 134 D N 1.837 122.406 120.400 0.281 0.000 2.498 134 D HA 0.621 5.261 4.640 -0.000 0.000 0.247 134 D C -0.820 175.598 176.300 0.198 0.000 1.070 134 D CA -0.314 53.829 54.000 0.238 0.000 0.842 134 D CB 2.545 43.416 40.800 0.118 0.000 1.361 134 D HN 0.211 nan 8.370 nan 0.000 0.484 135 V N 0.789 120.785 119.914 0.136 0.000 2.841 135 V HA 0.591 4.710 4.120 -0.000 0.000 0.310 135 V C -0.318 175.718 176.094 -0.097 0.000 1.090 135 V CA -0.566 61.748 62.300 0.024 0.000 0.930 135 V CB 2.185 34.020 31.823 0.020 0.000 1.014 135 V HN 0.540 nan 8.190 nan 0.000 0.425 136 S N 3.553 119.185 115.700 -0.113 0.000 2.569 136 S HA 0.784 5.253 4.470 -0.000 0.000 0.280 136 S C -1.249 173.319 174.600 -0.054 0.000 1.111 136 S CA -0.563 57.559 58.200 -0.130 0.000 0.887 136 S CB 1.496 64.524 63.200 -0.286 0.000 1.095 136 S HN 0.531 nan 8.310 nan 0.000 0.476 137 I N 4.975 125.558 120.570 0.022 0.000 2.668 137 I HA 0.308 4.477 4.170 -0.000 0.000 0.276 137 I C -2.031 174.173 176.117 0.144 0.000 1.139 137 I CA -1.909 59.426 61.300 0.058 0.000 1.133 137 I CB 0.560 38.615 38.000 0.091 0.000 1.327 137 I HN 0.435 nan 8.210 nan 0.000 0.520 138 P HA 0.074 nan 4.420 nan 0.000 0.225 138 P C 0.413 177.949 177.300 0.393 0.000 1.156 138 P CA 0.819 64.064 63.100 0.242 0.000 0.787 138 P CB 0.808 32.639 31.700 0.218 0.000 0.802 139 A N -1.223 121.832 122.820 0.393 0.000 2.587 139 A HA 0.568 4.888 4.320 -0.000 0.000 0.293 139 A C -2.413 175.247 177.584 0.126 0.000 1.087 139 A CA -1.314 50.897 52.037 0.289 0.000 0.692 139 A CB 0.584 19.785 19.000 0.334 0.000 1.291 139 A HN -0.294 nan 8.150 nan 0.000 0.407 140 P HA -0.056 nan 4.420 nan 0.000 0.228 140 P C 0.322 177.426 177.300 -0.327 0.000 1.151 140 P CA 1.588 64.599 63.100 -0.149 0.000 0.770 140 P CB -0.020 31.486 31.700 -0.323 0.000 0.786 141 H N -3.911 115.076 119.070 -0.139 0.000 2.755 141 H HA 0.260 4.815 4.556 -0.000 0.000 0.273 141 H C -0.203 175.063 175.328 -0.104 0.000 1.055 141 H CA -0.275 55.616 56.048 -0.263 0.000 1.191 141 H CB 0.150 29.654 29.762 -0.430 0.000 1.536 141 H HN 0.018 nan 8.280 nan 0.000 0.529 142 F N 0.886 121.071 119.950 0.392 0.000 2.532 142 F HA 0.522 5.049 4.527 -0.001 0.000 0.321 142 F C 0.085 175.861 175.800 -0.040 0.000 1.089 142 F CA -1.606 56.479 58.000 0.141 0.000 0.926 142 F CB 1.844 40.891 39.000 0.079 0.000 1.168 142 F HN -0.156 nan 8.300 nan 0.000 0.459 143 S N 0.411 116.027 115.700 -0.141 0.000 2.536 143 S HA 0.830 5.300 4.470 -0.000 0.000 0.287 143 S C -1.405 173.009 174.600 -0.311 0.000 1.101 143 S CA -0.678 57.336 58.200 -0.311 0.000 0.950 143 S CB 1.444 64.305 63.200 -0.566 0.000 1.056 143 S HN 0.663 nan 8.310 nan 0.000 0.481 144 C N 2.530 121.735 119.300 -0.159 0.000 2.396 144 C HA 0.830 5.290 4.460 -0.000 0.000 0.321 144 C C -0.431 174.563 174.990 0.007 0.000 1.233 144 C CA -0.475 58.512 59.018 -0.052 0.000 1.440 144 C CB 0.723 28.452 27.740 -0.018 0.000 2.110 144 C HN 0.810 nan 8.230 nan 0.000 0.473 145 V N 4.712 124.676 119.914 0.082 0.000 2.588 145 V HA 0.597 4.717 4.120 -0.000 0.000 0.304 145 V C -0.490 175.709 176.094 0.175 0.000 1.042 145 V CA -0.329 62.046 62.300 0.125 0.000 0.877 145 V CB 1.869 33.770 31.823 0.130 0.000 0.996 145 V HN 0.746 nan 8.190 nan 0.000 0.425 146 I N 4.927 125.605 120.570 0.181 0.000 2.466 146 I HA 0.528 4.698 4.170 -0.000 0.000 0.289 146 I C -1.314 174.954 176.117 0.251 0.000 1.026 146 I CA -0.415 60.998 61.300 0.189 0.000 1.078 146 I CB 1.891 39.949 38.000 0.097 0.000 1.249 146 I HN 0.564 nan 8.210 nan 0.000 0.429 147 F N 5.450 125.453 119.950 0.088 0.000 2.556 147 F HA 0.877 5.404 4.527 -0.000 0.000 0.314 147 F C 0.112 175.862 175.800 -0.083 0.000 1.106 147 F CA 0.017 58.028 58.000 0.019 0.000 0.911 147 F CB 1.916 40.908 39.000 -0.014 0.000 1.190 147 F HN 0.621 nan 8.300 nan 0.000 0.448 148 G N 2.396 110.555 108.800 -1.069 0.000 2.347 148 G HA2 0.287 4.247 3.960 -0.000 0.000 0.224 148 G HA3 0.287 4.247 3.960 -0.000 0.000 0.224 148 G C -0.946 173.761 174.900 -0.322 0.000 1.318 148 G CA -0.263 44.229 45.100 -1.013 0.000 1.016 148 G HN 1.193 nan 8.290 nan 0.000 0.469 149 S N -0.468 115.238 115.700 0.009 0.000 2.626 149 S HA 0.464 4.934 4.470 -0.000 0.000 0.257 149 S C 1.984 176.615 174.600 0.052 0.000 1.288 149 S CA 1.156 59.423 58.200 0.113 0.000 0.980 149 S CB 1.168 64.433 63.200 0.108 0.000 0.975 149 S HN 2.189 nan 8.310 nan 0.000 0.577 150 S N 0.164 115.895 115.700 0.052 0.000 2.474 150 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 150 S C 1.204 175.797 174.600 -0.012 0.000 0.997 150 S CA 0.397 58.603 58.200 0.010 0.000 0.949 150 S CB -0.488 62.716 63.200 0.006 0.000 0.766 150 S HN 0.669 nan 8.310 nan 0.000 0.517 151 K N 1.772 122.162 120.400 -0.016 0.000 2.487 151 K HA 0.076 4.396 4.320 -0.000 0.000 0.192 151 K C 0.849 177.409 176.600 -0.067 0.000 1.027 151 K CA -0.060 56.202 56.287 -0.041 0.000 1.054 151 K CB -0.111 32.363 32.500 -0.043 0.000 0.824 151 K HN 0.723 nan 8.250 nan 0.000 0.510 152 R N 1.684 122.148 120.500 -0.061 0.000 2.734 152 R HA 0.064 4.404 4.340 -0.000 0.000 0.266 152 R C -0.048 176.200 176.300 -0.086 0.000 1.044 152 R CA -0.235 55.815 56.100 -0.084 0.000 1.128 152 R CB 0.442 30.702 30.300 -0.066 0.000 1.010 152 R HN -0.005 nan 8.270 nan 0.000 0.461 153 E N 1.852 121.979 120.200 -0.120 0.000 2.437 153 E HA -0.049 4.300 4.350 -0.000 0.000 0.263 153 E C -0.455 176.110 176.600 -0.057 0.000 1.030 153 E CA -0.210 56.121 56.400 -0.115 0.000 0.934 153 E CB 0.672 30.277 29.700 -0.160 0.000 0.943 153 E HN 0.421 nan 8.360 nan 0.000 0.444 154 R N 3.093 123.567 120.500 -0.042 0.000 2.590 154 R HA -0.006 4.334 4.340 -0.000 0.000 0.274 154 R C 1.066 177.364 176.300 -0.004 0.000 1.061 154 R CA -0.347 55.751 56.100 -0.005 0.000 1.081 154 R CB 0.362 30.666 30.300 0.008 0.000 0.984 154 R HN 0.664 nan 8.270 nan 0.000 0.448 155 M N 2.620 122.221 119.600 0.003 0.000 2.080 155 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 155 M C 2.023 178.276 176.300 -0.078 0.000 1.068 155 M CA 2.246 57.481 55.300 -0.109 0.000 1.109 155 M CB -0.406 31.991 32.600 -0.337 0.000 1.342 155 M HN 0.705 nan 8.290 nan 0.000 0.405 156 S N -0.752 115.017 115.700 0.115 0.000 2.419 156 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 156 S C 2.075 176.702 174.600 0.044 0.000 1.016 156 S CA 1.482 59.774 58.200 0.153 0.000 0.974 156 S CB -0.697 62.633 63.200 0.216 0.000 0.786 156 S HN 0.676 nan 8.310 nan 0.000 0.492 157 K N 0.791 121.202 120.400 0.017 0.000 2.062 157 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 157 K C 2.394 178.985 176.600 -0.014 0.000 1.051 157 K CA 1.328 57.610 56.287 -0.008 0.000 0.941 157 K CB -0.317 32.168 32.500 -0.026 0.000 0.719 157 K HN 0.520 nan 8.250 nan 0.000 0.440 158 M N 0.813 120.402 119.600 -0.020 0.000 2.117 158 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 158 M C 1.654 177.954 176.300 0.001 0.000 1.065 158 M CA 1.492 56.790 55.300 -0.003 0.000 1.114 158 M CB -0.009 32.596 32.600 0.008 0.000 1.361 158 M HN 0.177 nan 8.290 nan 0.000 0.408 159 L N 0.068 121.275 121.223 -0.027 0.000 2.141 159 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 159 L C 2.713 179.556 176.870 -0.045 0.000 1.094 159 L CA 1.290 56.106 54.840 -0.040 0.000 0.763 159 L CB -0.950 41.066 42.059 -0.072 0.000 0.908 159 L HN 0.518 nan 8.230 nan 0.000 0.437 160 S N 0.024 115.710 115.700 -0.024 0.000 2.440 160 S HA -0.204 4.265 4.470 -0.000 0.000 0.238 160 S C 1.953 176.544 174.600 -0.015 0.000 1.010 160 S CA 0.864 59.051 58.200 -0.021 0.000 0.972 160 S CB -0.378 62.818 63.200 -0.007 0.000 0.774 160 S HN 0.438 nan 8.310 nan 0.000 0.501 161 R N 0.408 120.903 120.500 -0.008 0.000 2.299 161 R HA 0.300 4.640 4.340 -0.000 0.000 0.197 161 R C 1.762 178.058 176.300 -0.007 0.000 0.971 161 R CA 0.385 56.483 56.100 -0.002 0.000 1.030 161 R CB -0.405 29.900 30.300 0.008 0.000 0.932 161 R HN 0.472 nan 8.270 nan 0.000 0.477 162 L N -0.214 121.005 121.223 -0.007 0.000 2.131 162 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 162 L C 2.029 178.938 176.870 0.064 0.000 1.092 162 L CA 1.020 55.873 54.840 0.023 0.000 0.759 162 L CB -0.347 41.712 42.059 0.001 0.000 0.903 162 L HN -0.009 nan 8.230 nan 0.000 0.435 163 V N -0.994 118.938 119.914 0.030 0.000 2.426 163 V HA -0.061 4.059 4.120 -0.000 0.000 0.242 163 V C 0.303 176.421 176.094 0.041 0.000 1.036 163 V CA 1.044 63.381 62.300 0.061 0.000 1.044 163 V CB -0.390 31.456 31.823 0.038 0.000 0.688 163 V HN 0.426 nan 8.190 nan 0.000 0.462 164 N N 1.189 119.901 118.700 0.019 0.000 2.898 164 N HA 0.330 5.070 4.740 -0.000 0.000 0.245 164 N C -2.880 172.632 175.510 0.003 0.000 1.185 164 N CA -1.089 51.969 53.050 0.013 0.000 0.879 164 N CB 1.200 39.694 38.487 0.012 0.000 1.157 164 N HN 0.331 nan 8.380 nan 0.000 0.503 165 P HA 0.106 nan 4.420 nan 0.000 0.272 165 P C -0.408 176.888 177.300 -0.006 0.000 1.223 165 P CA -0.047 63.043 63.100 -0.016 0.000 0.784 165 P CB 1.049 32.724 31.700 -0.041 0.000 0.923 166 D N 1.016 121.418 120.400 0.004 0.000 2.398 166 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 166 D C 0.670 176.968 176.300 -0.003 0.000 1.227 166 D CA 0.039 54.049 54.000 0.017 0.000 0.980 166 D CB 0.495 41.328 40.800 0.056 0.000 1.106 166 D HN 0.293 nan 8.370 nan 0.000 0.493 167 R N 0.934 121.432 120.500 -0.004 0.000 2.748 167 R HA 0.313 4.652 4.340 -0.000 0.000 0.283 167 R C -2.444 173.828 176.300 -0.047 0.000 1.507 167 R CA -1.398 54.683 56.100 -0.031 0.000 1.666 167 R CB 0.326 30.610 30.300 -0.027 0.000 1.237 167 R HN 0.248 nan 8.270 nan 0.000 0.633 168 P HA 0.041 nan 4.420 nan 0.000 0.270 168 P C -0.706 176.474 177.300 -0.200 0.000 1.223 168 P CA -0.138 62.877 63.100 -0.142 0.000 0.785 168 P CB 0.931 32.439 31.700 -0.320 0.000 0.923 169 Q N 0.757 120.439 119.800 -0.196 0.000 2.307 169 Q HA 0.537 4.877 4.340 -0.000 0.000 0.262 169 Q C -0.688 175.098 176.000 -0.355 0.000 0.961 169 Q CA -0.586 55.094 55.803 -0.205 0.000 0.882 169 Q CB 1.287 29.956 28.738 -0.115 0.000 1.264 169 Q HN 0.295 nan 8.270 nan 0.000 0.446 170 L N 3.535 124.522 121.223 -0.393 0.000 2.354 170 L HA 0.630 4.970 4.340 -0.000 0.000 0.264 170 L C -2.227 174.400 176.870 -0.406 0.000 1.008 170 L CA -2.110 52.375 54.840 -0.592 0.000 0.819 170 L CB 1.445 43.183 42.059 -0.536 0.000 1.339 170 L HN 0.554 nan 8.230 nan 0.000 0.420 171 P HA 0.272 nan 4.420 nan 0.000 0.274 171 P C -2.295 174.982 177.300 -0.038 0.000 1.237 171 P CA -1.250 61.730 63.100 -0.200 0.000 0.793 171 P CB 0.290 31.900 31.700 -0.150 0.000 0.977 172 P HA -0.120 nan 4.420 nan 0.000 0.215 172 P C 1.718 179.013 177.300 -0.009 0.000 1.157 172 P CA 1.585 64.675 63.100 -0.017 0.000 0.874 172 P CB -0.028 31.657 31.700 -0.026 0.000 0.790 173 R N -1.566 118.925 120.500 -0.015 0.000 2.115 173 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 173 R C 2.199 178.479 176.300 -0.034 0.000 1.100 173 R CA 0.878 56.892 56.100 -0.143 0.000 0.980 173 R CB -0.788 29.244 30.300 -0.446 0.000 0.875 173 R HN 0.117 nan 8.270 nan 0.000 0.445 174 F N 1.946 121.938 119.950 0.071 0.000 2.102 174 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 174 F C 2.130 177.899 175.800 -0.052 0.000 1.105 174 F CA 1.566 59.642 58.000 0.127 0.000 1.239 174 F CB 0.106 39.154 39.000 0.080 0.000 0.991 174 F HN 0.017 nan 8.300 nan 0.000 0.474 175 E N 0.329 120.633 120.200 0.173 0.000 2.110 175 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 175 E C 2.039 178.590 176.600 -0.083 0.000 0.988 175 E CA 1.118 57.541 56.400 0.039 0.000 0.804 175 E CB -0.370 29.342 29.700 0.019 0.000 0.745 175 E HN 0.264 nan 8.360 nan 0.000 0.458 176 K N 1.495 121.840 120.400 -0.091 0.000 2.026 176 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 176 K C 1.897 178.391 176.600 -0.177 0.000 1.048 176 K CA 1.292 57.511 56.287 -0.115 0.000 0.929 176 K CB -0.103 32.333 32.500 -0.107 0.000 0.713 176 K HN -0.069 nan 8.250 nan 0.000 0.439 177 E N 0.220 120.271 120.200 -0.248 0.000 2.070 177 E HA -0.217 4.132 4.350 -0.000 0.000 0.197 177 E C 2.298 178.486 176.600 -0.686 0.000 1.004 177 E CA 1.514 57.711 56.400 -0.338 0.000 0.805 177 E CB -0.945 28.588 29.700 -0.279 0.000 0.744 177 E HN 0.368 nan 8.360 nan 0.000 0.451 178 C N 0.775 119.539 119.300 -0.892 0.000 2.410 178 C HA -0.096 4.364 4.460 -0.000 0.000 0.281 178 C C 2.702 177.536 174.990 -0.259 0.000 1.318 178 C CA 1.618 60.101 59.018 -0.892 0.000 1.776 178 C CB -1.347 26.205 27.740 -0.313 0.000 1.942 178 C HN 0.577 nan 8.230 nan 0.000 0.508 179 T N -2.054 112.403 114.554 -0.162 0.000 3.086 179 T HA 0.041 4.391 4.350 -0.000 0.000 0.250 179 T C 0.971 175.667 174.700 -0.006 0.000 1.074 179 T CA 0.923 63.003 62.100 -0.033 0.000 0.988 179 T CB -0.217 68.631 68.868 -0.033 0.000 0.988 179 T HN 0.511 nan 8.240 nan 0.000 0.530 180 S N 0.893 116.577 115.700 -0.027 0.000 2.581 180 S HA 0.226 4.696 4.470 -0.000 0.000 0.245 180 S C 0.171 174.816 174.600 0.075 0.000 1.115 180 S CA -0.769 57.439 58.200 0.014 0.000 1.093 180 S CB -0.177 63.013 63.200 -0.018 0.000 0.853 180 S HN 0.569 nan 8.310 nan 0.000 0.479 181 E N 0.956 121.235 120.200 0.131 0.000 2.373 181 E HA 0.383 4.733 4.350 -0.000 0.000 0.267 181 E C 1.129 177.783 176.600 0.091 0.000 1.032 181 E CA 1.130 57.622 56.400 0.154 0.000 0.889 181 E CB 0.585 30.412 29.700 0.212 0.000 0.984 181 E HN 0.647 nan 8.360 nan 0.000 0.425 182 G N 3.394 112.237 108.800 0.070 0.000 2.345 182 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 182 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 182 G C 0.953 175.873 174.900 0.034 0.000 1.058 182 G CA 0.835 45.961 45.100 0.044 0.000 0.632 182 G HN 0.782 nan 8.290 nan 0.000 0.508 183 T N -2.786 111.790 114.554 0.037 0.000 2.985 183 T HA 0.607 4.957 4.350 -0.000 0.000 0.254 183 T C 0.659 175.375 174.700 0.027 0.000 1.021 183 T CA 1.389 63.504 62.100 0.024 0.000 0.957 183 T CB 0.849 69.727 68.868 0.016 0.000 1.047 183 T HN 1.391 nan 8.240 nan 0.000 0.511 184 S N 0.020 115.746 115.700 0.044 0.000 2.540 184 S HA 0.457 4.927 4.470 -0.000 0.000 0.275 184 S C -0.777 173.867 174.600 0.073 0.000 1.123 184 S CA -0.671 57.559 58.200 0.050 0.000 0.907 184 S CB 1.971 65.197 63.200 0.042 0.000 1.081 184 S HN 0.328 nan 8.310 nan 0.000 0.476 185 Q N 1.621 121.460 119.800 0.065 0.000 2.155 185 Q HA 0.200 4.540 4.340 -0.000 0.000 0.220 185 Q C -0.452 175.603 176.000 0.092 0.000 0.819 185 Q CA -0.162 55.682 55.803 0.068 0.000 1.032 185 Q CB 0.986 29.753 28.738 0.048 0.000 1.151 185 Q HN 0.603 nan 8.270 nan 0.000 0.487 186 T N 1.333 115.951 114.554 0.106 0.000 2.834 186 T HA 0.151 4.500 4.350 -0.000 0.000 0.298 186 T C 0.198 174.971 174.700 0.121 0.000 0.966 186 T CA -0.017 62.162 62.100 0.133 0.000 1.141 186 T CB 1.237 70.180 68.868 0.125 0.000 0.905 186 T HN -0.078 nan 8.240 nan 0.000 0.535 187 V N 3.037 123.002 119.914 0.084 0.000 2.498 187 V HA 0.593 4.713 4.120 -0.000 0.000 0.279 187 V C 0.459 176.517 176.094 -0.060 0.000 1.048 187 V CA -0.659 61.577 62.300 -0.107 0.000 0.967 187 V CB 0.953 32.650 31.823 -0.211 0.000 0.988 187 V HN 1.066 nan 8.190 nan 0.000 0.473 188 A N 5.827 128.564 122.820 -0.139 0.000 2.355 188 A HA 0.925 5.244 4.320 -0.000 0.000 0.317 188 A C -1.247 176.301 177.584 -0.060 0.000 1.094 188 A CA -0.506 51.478 52.037 -0.088 0.000 0.764 188 A CB 1.179 20.101 19.000 -0.130 0.000 1.230 188 A HN 0.650 nan 8.150 nan 0.000 0.448 189 L N 1.302 122.505 121.223 -0.033 0.000 2.401 189 L HA 0.538 4.877 4.340 -0.000 0.000 0.266 189 L C -1.218 175.720 176.870 0.115 0.000 0.991 189 L CA -0.286 54.598 54.840 0.073 0.000 0.818 189 L CB 2.158 44.108 42.059 -0.182 0.000 1.321 189 L HN 0.687 nan 8.230 nan 0.000 0.413 190 Y N 3.631 123.908 120.300 -0.039 0.000 2.332 190 Y HA 0.730 5.280 4.550 -0.000 0.000 0.326 190 Y C -1.277 174.514 175.900 -0.183 0.000 0.978 190 Y CA -1.099 56.903 58.100 -0.164 0.000 1.205 190 Y CB 1.059 39.315 38.460 -0.339 0.000 1.131 190 Y HN 0.437 nan 8.280 nan 0.000 0.462 191 I N 6.772 126.953 120.570 -0.648 0.000 2.362 191 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 191 I C 0.797 176.532 176.117 -0.637 0.000 0.994 191 I CA -0.464 60.478 61.300 -0.596 0.000 1.158 191 I CB 1.955 39.615 38.000 -0.566 0.000 1.315 191 I HN 0.511 nan 8.210 nan 0.000 0.451 192 K N 2.522 122.617 120.400 -0.508 0.000 2.057 192 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 192 K C 0.867 177.346 176.600 -0.202 0.000 1.050 192 K CA 1.151 57.223 56.287 -0.359 0.000 0.935 192 K CB -0.004 32.357 32.500 -0.232 0.000 0.715 192 K HN 0.432 nan 8.250 nan 0.000 0.439 193 N N 0.042 118.655 118.700 -0.146 0.000 2.955 193 N HA 0.105 4.845 4.740 -0.000 0.000 0.242 193 N C 0.441 175.945 175.510 -0.011 0.000 1.123 193 N CA -0.099 52.919 53.050 -0.053 0.000 0.949 193 N CB 0.894 39.367 38.487 -0.022 0.000 1.214 193 N HN 0.190 nan 8.380 nan 0.000 0.504 194 G N 1.011 109.792 108.800 -0.032 0.000 2.422 194 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 194 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 194 G C 1.342 176.287 174.900 0.076 0.000 1.140 194 G CA 0.783 45.886 45.100 0.005 0.000 0.775 194 G HN 0.541 nan 8.290 nan 0.000 0.545 195 G N 0.207 109.048 108.800 0.068 0.000 2.586 195 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.218 195 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.218 195 G C 1.645 176.603 174.900 0.098 0.000 1.216 195 G CA 1.328 46.474 45.100 0.076 0.000 0.786 195 G HN 0.492 nan 8.290 nan 0.000 0.583 196 H N -0.536 118.560 119.070 0.043 0.000 2.387 196 H HA -0.051 4.505 4.556 0.000 0.000 0.299 196 H C 2.256 177.606 175.328 0.036 0.000 1.090 196 H CA 1.563 57.633 56.048 0.037 0.000 1.332 196 H CB -0.161 29.626 29.762 0.043 0.000 1.386 196 H HN 0.361 nan 8.280 nan 0.000 0.516 197 F N 0.442 120.427 119.950 0.059 0.000 2.187 197 F HA -0.050 4.478 4.527 0.001 0.000 0.295 197 F C 2.640 178.376 175.800 -0.106 0.000 1.091 197 F CA 0.499 58.492 58.000 -0.012 0.000 1.308 197 F CB -0.287 38.692 39.000 -0.035 0.000 1.030 197 F HN 0.067 nan 8.300 nan 0.000 0.487 198 I N 0.378 120.995 120.570 0.078 0.000 2.286 198 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 198 I C 2.369 178.366 176.117 -0.200 0.000 1.115 198 I CA 2.092 63.362 61.300 -0.050 0.000 1.392 198 I CB -0.704 37.292 38.000 -0.007 0.000 1.065 198 I HN 0.350 nan 8.210 nan 0.000 0.418 199 T N -1.944 112.508 114.554 -0.169 0.000 2.821 199 T HA -0.193 4.156 4.350 -0.000 0.000 0.267 199 T C 1.919 176.464 174.700 -0.258 0.000 1.046 199 T CA 0.997 62.990 62.100 -0.180 0.000 1.139 199 T CB -0.259 68.548 68.868 -0.101 0.000 0.871 199 T HN 0.210 nan 8.240 nan 0.000 0.454 200 K N 0.565 120.768 120.400 -0.329 0.000 2.026 200 K HA 0.092 4.412 4.320 -0.000 0.000 0.208 200 K C 2.175 178.547 176.600 -0.381 0.000 1.048 200 K CA 1.319 57.389 56.287 -0.362 0.000 0.929 200 K CB -0.488 31.730 32.500 -0.470 0.000 0.713 200 K HN 0.237 nan 8.250 nan 0.000 0.439 201 L N 0.779 121.727 121.223 -0.460 0.000 2.046 201 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 201 L C 1.547 178.204 176.870 -0.355 0.000 1.077 201 L CA 1.647 56.240 54.840 -0.411 0.000 0.747 201 L CB -0.043 41.783 42.059 -0.388 0.000 0.896 201 L HN 0.136 nan 8.230 nan 0.000 0.432 202 L N -0.988 119.958 121.223 -0.461 0.000 2.592 202 L HA 0.117 4.456 4.340 -0.000 0.000 0.227 202 L C 0.709 177.246 176.870 -0.554 0.000 1.127 202 L CA 0.298 54.744 54.840 -0.657 0.000 0.884 202 L CB -0.630 40.667 42.059 -1.270 0.000 1.065 202 L HN 0.440 nan 8.230 nan 0.000 0.457 203 N N -0.232 118.284 118.700 -0.308 0.000 2.740 203 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 203 N C -0.366 175.238 175.510 0.156 0.000 1.062 203 N CA 0.025 53.024 53.050 -0.086 0.000 0.704 203 N CB -0.443 38.023 38.487 -0.035 0.000 0.968 203 N HN 0.066 nan 8.380 nan 0.000 0.547 204 F N 0.271 120.177 119.950 -0.072 0.000 2.410 204 F HA 0.597 5.122 4.527 -0.002 0.000 0.324 204 F C -1.346 174.412 175.800 -0.070 0.000 1.093 204 F CA -2.552 55.413 58.000 -0.059 0.000 1.028 204 F CB -0.537 38.433 39.000 -0.050 0.000 1.309 204 F HN -0.072 nan 8.300 nan 0.000 0.499 205 P HA 0.142 nan 4.420 nan 0.000 0.278 205 P C -1.420 175.902 177.300 0.037 0.000 1.238 205 P CA -0.557 62.569 63.100 0.045 0.000 0.794 205 P CB 0.502 32.209 31.700 0.010 0.000 0.955 206 Q N 2.306 122.098 119.800 -0.013 0.000 2.513 206 Q HA 0.112 4.452 4.340 -0.000 0.000 0.227 206 Q C 0.562 176.562 176.000 0.000 0.000 1.257 206 Q CA -0.584 55.200 55.803 -0.031 0.000 0.915 206 Q CB 0.150 28.834 28.738 -0.090 0.000 1.507 206 Q HN 0.259 nan 8.270 nan 0.000 0.543 207 L N 1.485 122.720 121.223 0.019 0.000 2.191 207 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 207 L C 0.916 177.799 176.870 0.022 0.000 1.103 207 L CA 1.095 55.947 54.840 0.020 0.000 0.769 207 L CB -1.421 40.654 42.059 0.027 0.000 0.908 207 L HN 0.886 nan 8.230 nan 0.000 0.438 208 N N 0.411 119.127 118.700 0.028 0.000 2.714 208 N HA -0.228 4.512 4.740 -0.000 0.000 0.253 208 N C -0.399 175.132 175.510 0.034 0.000 1.024 208 N CA 0.302 53.374 53.050 0.036 0.000 0.726 208 N CB -0.999 37.511 38.487 0.039 0.000 0.908 208 N HN 0.195 nan 8.380 nan 0.000 0.542 209 L N 1.572 122.815 121.223 0.034 0.000 2.828 209 L HA 0.361 4.701 4.340 -0.000 0.000 0.233 209 L C -1.610 175.280 176.870 0.033 0.000 1.250 209 L CA -1.237 53.621 54.840 0.031 0.000 1.125 209 L CB 0.508 42.584 42.059 0.028 0.000 1.432 209 L HN 0.054 nan 8.230 nan 0.000 0.444 210 P HA -0.105 nan 4.420 nan 0.000 0.263 210 P C -0.273 177.046 177.300 0.031 0.000 1.145 210 P CA 0.853 63.975 63.100 0.037 0.000 0.755 210 P CB 0.513 32.233 31.700 0.033 0.000 0.746 211 L N 1.440 122.682 121.223 0.032 0.000 2.421 211 L HA 0.678 5.018 4.340 -0.000 0.000 0.267 211 L C 1.658 178.538 176.870 0.017 0.000 1.036 211 L CA -0.897 53.959 54.840 0.028 0.000 0.829 211 L CB 0.581 42.660 42.059 0.033 0.000 1.437 211 L HN 0.410 nan 8.230 nan 0.000 0.488 212 G N -0.635 108.175 108.800 0.016 0.000 2.735 212 G HA2 0.494 4.454 3.960 -0.000 0.000 0.192 212 G HA3 0.494 4.454 3.960 -0.000 0.000 0.192 212 G C -0.421 174.467 174.900 -0.020 0.000 1.547 212 G CA 0.026 45.130 45.100 0.006 0.000 1.080 212 G HN 0.748 nan 8.290 nan 0.000 0.569 213 A N -0.830 121.977 122.820 -0.022 0.000 2.322 213 A HA 0.628 4.948 4.320 -0.000 0.000 0.269 213 A C -0.104 177.451 177.584 -0.047 0.000 1.094 213 A CA -0.239 51.745 52.037 -0.089 0.000 0.807 213 A CB 0.658 19.635 19.000 -0.038 0.000 1.047 213 A HN 0.658 nan 8.150 nan 0.000 0.487 214 M N 1.672 121.195 119.600 -0.129 0.000 2.321 214 M HA 0.400 4.880 4.480 -0.000 0.000 0.315 214 M C -0.966 175.307 176.300 -0.045 0.000 1.052 214 M CA -0.128 55.133 55.300 -0.065 0.000 0.936 214 M CB 1.439 33.985 32.600 -0.089 0.000 1.639 214 M HN 0.800 nan 8.290 nan 0.000 0.433 215 E N 3.401 123.635 120.200 0.056 0.000 2.231 215 E HA 0.582 4.932 4.350 -0.000 0.000 0.277 215 E C -1.609 174.875 176.600 -0.193 0.000 0.999 215 E CA -0.792 55.613 56.400 0.009 0.000 0.827 215 E CB 2.418 32.239 29.700 0.202 0.000 1.101 215 E HN 0.538 nan 8.360 nan 0.000 0.393 216 L N 3.331 124.238 121.223 -0.527 0.000 2.516 216 L HA 0.375 4.715 4.340 -0.000 0.000 0.267 216 L C -2.111 174.365 176.870 -0.658 0.000 0.957 216 L CA -0.460 54.134 54.840 -0.410 0.000 0.860 216 L CB 0.979 42.895 42.059 -0.239 0.000 1.265 216 L HN 0.429 nan 8.230 nan 0.000 0.403 217 Y N 5.515 125.889 120.300 0.123 0.000 2.350 217 Y HA 0.772 5.322 4.550 -0.000 0.000 0.338 217 Y C -0.817 175.178 175.900 0.159 0.000 0.961 217 Y CA -0.876 57.289 58.100 0.107 0.000 1.100 217 Y CB 1.760 40.274 38.460 0.090 0.000 1.179 217 Y HN 0.398 nan 8.280 nan 0.000 0.454 218 L N 2.220 123.598 121.223 0.258 0.000 2.381 218 L HA 0.815 5.155 4.340 -0.000 0.000 0.268 218 L C -0.158 176.918 176.870 0.343 0.000 0.997 218 L CA -0.615 54.414 54.840 0.315 0.000 0.818 218 L CB 2.406 44.623 42.059 0.264 0.000 1.310 218 L HN 0.581 nan 8.230 nan 0.000 0.416 219 T N 1.021 115.773 114.554 0.330 0.000 2.893 219 T HA 0.789 5.138 4.350 -0.000 0.000 0.293 219 T C -0.719 173.928 174.700 -0.087 0.000 1.027 219 T CA -0.443 61.762 62.100 0.174 0.000 0.988 219 T CB 1.410 70.333 68.868 0.092 0.000 1.043 219 T HN 0.776 nan 8.240 nan 0.000 0.461 220 A N 4.606 127.215 122.820 -0.353 0.000 2.454 220 A HA 0.634 4.954 4.320 -0.000 0.000 0.260 220 A C 0.187 177.555 177.584 -0.360 0.000 1.106 220 A CA -0.223 51.344 52.037 -0.783 0.000 0.780 220 A CB 0.181 18.812 19.000 -0.614 0.000 1.044 220 A HN 0.665 nan 8.150 nan 0.000 0.498 221 R N 2.964 123.269 120.500 -0.325 0.000 2.412 221 R HA 0.408 4.747 4.340 -0.000 0.000 0.304 221 R C 0.351 176.569 176.300 -0.136 0.000 1.066 221 R CA -0.380 55.623 56.100 -0.161 0.000 0.923 221 R CB 0.980 31.221 30.300 -0.099 0.000 1.156 221 R HN 1.128 nan 8.270 nan 0.000 0.513 222 R N 0.830 121.265 120.500 -0.109 0.000 3.992 222 R HA -0.304 4.036 4.340 -0.000 0.000 0.330 222 R C 0.723 176.978 176.300 -0.075 0.000 0.242 222 R CA 2.071 58.128 56.100 -0.073 0.000 1.095 222 R CB -1.067 29.206 30.300 -0.045 0.000 1.002 222 R HN 0.673 nan 8.270 nan 0.000 0.559 223 N N 2.415 121.092 118.700 -0.038 0.000 2.238 223 N HA 0.048 4.788 4.740 -0.000 0.000 0.222 223 N C -0.374 175.157 175.510 0.035 0.000 1.133 223 N CA 0.550 53.599 53.050 -0.000 0.000 0.854 223 N CB 0.172 38.667 38.487 0.012 0.000 1.041 223 N HN 0.594 nan 8.380 nan 0.000 0.510 224 E N -0.924 119.273 120.200 -0.005 0.000 2.431 224 E HA 0.361 4.711 4.350 -0.000 0.000 0.268 224 E C -1.465 175.128 176.600 -0.012 0.000 0.953 224 E CA -0.859 55.586 56.400 0.075 0.000 0.810 224 E CB 1.109 30.845 29.700 0.060 0.000 1.369 224 E HN -0.026 nan 8.360 nan 0.000 0.440 225 Y N -0.037 120.307 120.300 0.075 0.000 2.409 225 Y HA 0.394 4.943 4.550 -0.001 0.000 0.343 225 Y C -0.543 175.430 175.900 0.121 0.000 0.973 225 Y CA -0.978 57.183 58.100 0.102 0.000 1.064 225 Y CB 1.930 40.465 38.460 0.125 0.000 1.207 225 Y HN 0.412 nan 8.280 nan 0.000 0.452 226 L N 5.184 126.511 121.223 0.174 0.000 2.334 226 L HA 0.454 4.793 4.340 -0.000 0.000 0.277 226 L C -1.005 175.987 176.870 0.204 0.000 1.075 226 L CA -0.766 54.126 54.840 0.087 0.000 0.804 226 L CB 0.191 42.264 42.059 0.024 0.000 1.174 226 L HN 0.597 nan 8.230 nan 0.000 0.438 227 Y N 0.490 120.859 120.300 0.115 0.000 2.562 227 Y HA 0.828 5.377 4.550 -0.001 0.000 0.345 227 Y C -0.662 175.306 175.900 0.113 0.000 1.045 227 Y CA -1.011 57.163 58.100 0.123 0.000 1.028 227 Y CB 1.432 39.953 38.460 0.101 0.000 1.297 227 Y HN 0.627 nan 8.280 nan 0.000 0.463 228 T N 1.526 116.294 114.554 0.357 0.000 2.907 228 T HA 0.805 5.155 4.350 -0.000 0.000 0.292 228 T C -1.152 173.764 174.700 0.361 0.000 1.043 228 T CA -0.723 61.557 62.100 0.300 0.000 1.003 228 T CB 1.827 70.823 68.868 0.213 0.000 1.084 228 T HN 1.239 nan 8.240 nan 0.000 0.483 229 L N -0.898 120.492 121.223 0.277 0.000 2.469 229 L HA 0.963 5.303 4.340 -0.000 0.000 0.256 229 L C -0.693 176.260 176.870 0.138 0.000 1.006 229 L CA -0.986 53.966 54.840 0.187 0.000 0.832 229 L CB 2.009 44.144 42.059 0.126 0.000 1.421 229 L HN 0.911 nan 8.230 nan 0.000 0.410 230 S N 1.518 117.291 115.700 0.120 0.000 2.526 230 S HA 0.892 5.362 4.470 -0.000 0.000 0.293 230 S C -1.129 173.512 174.600 0.069 0.000 1.092 230 S CA -0.660 57.591 58.200 0.086 0.000 0.980 230 S CB 1.892 65.151 63.200 0.099 0.000 1.048 230 S HN 1.054 nan 8.310 nan 0.000 0.483 231 L N 1.998 123.252 121.223 0.052 0.000 2.406 231 L HA 0.470 4.809 4.340 -0.000 0.000 0.272 231 L C -0.730 176.167 176.870 0.044 0.000 0.980 231 L CA -0.343 54.522 54.840 0.041 0.000 0.831 231 L CB 1.879 43.959 42.059 0.035 0.000 1.253 231 L HN 0.738 nan 8.230 nan 0.000 0.406 232 Q N 4.753 124.579 119.800 0.045 0.000 2.311 232 Q HA 0.164 4.504 4.340 -0.000 0.000 0.272 232 Q C 0.508 176.531 176.000 0.039 0.000 1.012 232 Q CA 0.314 56.144 55.803 0.045 0.000 0.891 232 Q CB 1.622 30.388 28.738 0.046 0.000 1.201 232 Q HN 0.825 nan 8.270 nan 0.000 0.391 233 L N 1.126 122.373 121.223 0.041 0.000 2.316 233 L HA 0.138 4.477 4.340 -0.000 0.000 0.207 233 L C 1.267 178.159 176.870 0.037 0.000 1.070 233 L CA 0.716 55.580 54.840 0.040 0.000 0.820 233 L CB -0.233 41.853 42.059 0.044 0.000 0.992 233 L HN 0.958 nan 8.230 nan 0.000 0.466 234 G N 0.739 109.561 108.800 0.036 0.000 2.562 234 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.250 234 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.250 234 G C 0.194 175.114 174.900 0.033 0.000 1.269 234 G CA 0.322 45.441 45.100 0.033 0.000 0.919 234 G HN 0.236 nan 8.290 nan 0.000 0.574 235 N N 1.337 120.055 118.700 0.030 0.000 2.609 235 N HA 0.323 5.062 4.740 -0.000 0.000 0.190 235 N C 1.296 176.825 175.510 0.031 0.000 1.157 235 N CA 1.379 54.447 53.050 0.029 0.000 0.918 235 N CB -0.265 38.237 38.487 0.025 0.000 0.978 235 N HN 1.074 nan 8.380 nan 0.000 0.448 236 A N 0.437 123.276 122.820 0.033 0.000 2.445 236 A HA 0.244 4.564 4.320 -0.000 0.000 0.242 236 A C 0.350 177.958 177.584 0.040 0.000 1.075 236 A CA 0.166 52.224 52.037 0.035 0.000 0.777 236 A CB 0.436 19.457 19.000 0.036 0.000 1.013 236 A HN -0.029 nan 8.150 nan 0.000 0.493 237 K N 1.105 121.529 120.400 0.041 0.000 2.316 237 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 237 K C -1.303 175.327 176.600 0.050 0.000 0.934 237 K CA -0.298 56.018 56.287 0.047 0.000 0.802 237 K CB 2.330 34.857 32.500 0.045 0.000 1.171 237 K HN 0.691 nan 8.250 nan 0.000 0.426 238 I N 2.935 123.541 120.570 0.060 0.000 2.476 238 I HA 0.157 4.327 4.170 -0.000 0.000 0.281 238 I C -0.567 175.599 176.117 0.081 0.000 1.040 238 I CA -0.715 60.622 61.300 0.062 0.000 1.094 238 I CB 0.741 38.775 38.000 0.057 0.000 1.219 238 I HN 0.606 nan 8.210 nan 0.000 0.450 239 N N 5.143 123.892 118.700 0.082 0.000 2.326 239 N HA 0.005 4.744 4.740 -0.000 0.000 0.239 239 N C 0.494 176.096 175.510 0.154 0.000 1.301 239 N CA -0.231 52.890 53.050 0.119 0.000 0.909 239 N CB 0.389 38.936 38.487 0.101 0.000 1.156 239 N HN 0.565 nan 8.380 nan 0.000 0.462 240 F N 0.584 120.570 119.950 0.059 0.000 2.134 240 F HA 0.078 4.606 4.527 0.000 0.000 0.299 240 F C -0.891 174.969 175.800 0.099 0.000 1.097 240 F CA 0.795 58.842 58.000 0.078 0.000 1.264 240 F CB -1.026 38.007 39.000 0.056 0.000 1.001 240 F HN 0.464 nan 8.300 nan 0.000 0.479 241 P HA -0.242 nan 4.420 nan 0.000 0.215 241 P C 1.971 179.299 177.300 0.047 0.000 1.163 241 P CA 2.152 65.321 63.100 0.115 0.000 0.894 241 P CB -0.143 31.621 31.700 0.106 0.000 0.791 242 I N -1.243 119.342 120.570 0.025 0.000 2.226 242 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 242 I C 2.725 178.824 176.117 -0.030 0.000 1.100 242 I CA 1.359 62.658 61.300 -0.001 0.000 1.374 242 I CB -0.621 37.382 38.000 0.005 0.000 1.057 242 I HN -0.007 nan 8.210 nan 0.000 0.413 243 Q N 0.609 120.367 119.800 -0.071 0.000 2.045 243 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 243 Q C 2.237 178.139 176.000 -0.163 0.000 0.991 243 Q CA 2.261 57.985 55.803 -0.131 0.000 0.851 243 Q CB -0.210 28.391 28.738 -0.229 0.000 0.911 243 Q HN 0.481 nan 8.270 nan 0.000 0.418 244 F N 0.086 119.806 119.950 -0.384 0.000 2.146 244 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 244 F C 1.730 177.454 175.800 -0.127 0.000 1.096 244 F CA 1.009 58.842 58.000 -0.279 0.000 1.275 244 F CB 0.051 38.889 39.000 -0.270 0.000 1.008 244 F HN 0.065 nan 8.300 nan 0.000 0.480 245 L N -0.104 121.109 121.223 -0.017 0.000 2.017 245 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 245 L C 2.400 179.204 176.870 -0.111 0.000 1.073 245 L CA 1.481 56.286 54.840 -0.059 0.000 0.745 245 L CB -0.636 41.419 42.059 -0.008 0.000 0.894 245 L HN 0.161 nan 8.230 nan 0.000 0.432 246 I N -0.392 120.136 120.570 -0.070 0.000 2.163 246 I HA -0.359 3.810 4.170 -0.000 0.000 0.243 246 I C 2.820 178.905 176.117 -0.053 0.000 1.085 246 I CA 1.708 63.009 61.300 0.001 0.000 1.347 246 I CB -0.423 37.619 38.000 0.069 0.000 1.044 246 I HN 0.392 nan 8.210 nan 0.000 0.408 247 S N 0.811 116.419 115.700 -0.153 0.000 2.383 247 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 247 S C 2.123 176.564 174.600 -0.265 0.000 1.030 247 S CA 1.226 59.297 58.200 -0.214 0.000 1.002 247 S CB -0.347 62.686 63.200 -0.278 0.000 0.829 247 S HN 0.292 nan 8.310 nan 0.000 0.467 248 R N 0.657 120.960 120.500 -0.328 0.000 2.093 248 R HA 0.250 4.590 4.340 -0.000 0.000 0.224 248 R C 2.349 178.573 176.300 -0.126 0.000 1.101 248 R CA 1.097 57.041 56.100 -0.260 0.000 0.979 248 R CB -1.027 29.100 30.300 -0.290 0.000 0.877 248 R HN 0.377 nan 8.270 nan 0.000 0.441 249 V N 0.705 120.575 119.914 -0.074 0.000 2.287 249 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 249 V C 1.980 178.088 176.094 0.023 0.000 1.053 249 V CA 1.773 64.077 62.300 0.007 0.000 1.027 249 V CB -0.356 31.514 31.823 0.078 0.000 0.646 249 V HN 0.281 nan 8.190 nan 0.000 0.447 250 L N -0.577 120.654 121.223 0.014 0.000 2.418 250 L HA 0.112 4.452 4.340 -0.000 0.000 0.218 250 L C 1.129 177.958 176.870 -0.068 0.000 1.125 250 L CA 0.430 55.270 54.840 -0.000 0.000 0.835 250 L CB -0.620 41.447 42.059 0.015 0.000 0.953 250 L HN 0.522 nan 8.230 nan 0.000 0.454 251 N N 0.963 119.598 118.700 -0.108 0.000 2.671 251 N HA -0.171 4.569 4.740 -0.000 0.000 0.261 251 N C -0.535 174.846 175.510 -0.214 0.000 1.053 251 N CA 0.405 53.362 53.050 -0.155 0.000 0.732 251 N CB -0.253 38.167 38.487 -0.111 0.000 0.887 251 N HN 0.430 nan 8.380 nan 0.000 0.546 252 A N 1.101 123.765 122.820 -0.259 0.000 2.606 252 A HA 0.560 4.880 4.320 -0.000 0.000 0.293 252 A C -1.182 176.212 177.584 -0.316 0.000 1.082 252 A CA -0.658 51.200 52.037 -0.299 0.000 0.685 252 A CB 0.864 19.752 19.000 -0.186 0.000 1.284 252 A HN 0.492 nan 8.150 nan 0.000 0.408 253 H N 0.490 119.548 119.070 -0.020 0.000 2.690 253 H HA 0.559 5.115 4.556 0.001 0.000 0.314 253 H C 0.112 175.477 175.328 0.063 0.000 1.069 253 H CA 0.718 56.788 56.048 0.036 0.000 1.436 253 H CB 0.840 30.645 29.762 0.071 0.000 1.462 253 H HN 0.737 nan 8.280 nan 0.000 0.511 254 I N 1.004 121.682 120.570 0.181 0.000 2.865 254 I HA 0.650 4.820 4.170 -0.000 0.000 0.302 254 I C -0.971 175.272 176.117 0.210 0.000 1.140 254 I CA -0.854 60.508 61.300 0.103 0.000 1.021 254 I CB 2.325 40.337 38.000 0.020 0.000 1.233 254 I HN 0.887 nan 8.210 nan 0.000 0.427 255 H N 2.419 121.537 119.070 0.080 0.000 2.902 255 H HA 0.709 5.265 4.556 -0.000 0.000 0.297 255 H C -1.890 173.490 175.328 0.086 0.000 1.406 255 H CA -1.167 54.935 56.048 0.090 0.000 1.134 255 H CB 1.458 31.281 29.762 0.102 0.000 1.833 255 H HN 0.361 nan 8.280 nan 0.000 0.527 256 V N 1.435 121.473 119.914 0.207 0.000 2.305 256 V HA 0.189 4.309 4.120 -0.000 0.000 0.275 256 V C -0.379 175.814 176.094 0.165 0.000 1.020 256 V CA -0.554 61.824 62.300 0.131 0.000 0.811 256 V CB 0.910 32.805 31.823 0.119 0.000 1.031 256 V HN 0.720 nan 8.190 nan 0.000 0.439 257 E N 4.031 124.324 120.200 0.154 0.000 1.893 257 E HA 0.474 4.824 4.350 -0.000 0.000 0.269 257 E C 1.096 177.753 176.600 0.096 0.000 1.129 257 E CA 0.608 57.096 56.400 0.147 0.000 0.904 257 E CB 0.889 30.685 29.700 0.160 0.000 1.077 257 E HN 0.924 nan 8.360 nan 0.000 0.407 258 G N 4.409 113.261 108.800 0.087 0.000 2.588 258 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.273 258 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.273 258 G C 0.231 175.170 174.900 0.064 0.000 1.211 258 G CA 0.195 45.336 45.100 0.068 0.000 0.958 258 G HN 0.646 nan 8.290 nan 0.000 0.543 259 D N 0.976 121.410 120.400 0.057 0.000 2.559 259 D HA 0.320 4.960 4.640 -0.000 0.000 0.234 259 D C 0.676 177.008 176.300 0.053 0.000 1.226 259 D CA -0.154 53.878 54.000 0.053 0.000 0.830 259 D CB 0.136 40.964 40.800 0.047 0.000 1.028 259 D HN 0.529 nan 8.370 nan 0.000 0.492 260 R N 0.539 121.072 120.500 0.056 0.000 2.393 260 R HA 0.402 4.742 4.340 -0.000 0.000 0.315 260 R C -1.016 175.306 176.300 0.037 0.000 0.952 260 R CA -0.958 55.172 56.100 0.051 0.000 0.842 260 R CB 1.759 32.093 30.300 0.057 0.000 1.163 260 R HN 0.061 nan 8.270 nan 0.000 0.450 261 L N 5.389 126.630 121.223 0.029 0.000 2.305 261 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 261 L C -0.995 175.860 176.870 -0.025 0.000 1.085 261 L CA 0.106 54.950 54.840 0.008 0.000 0.813 261 L CB 0.842 42.918 42.059 0.029 0.000 1.157 261 L HN 0.558 nan 8.230 nan 0.000 0.436 262 I N 6.365 126.862 120.570 -0.121 0.000 2.436 262 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 262 I C -0.656 175.371 176.117 -0.149 0.000 1.010 262 I CA -0.340 60.854 61.300 -0.177 0.000 1.098 262 I CB 1.715 39.480 38.000 -0.393 0.000 1.266 262 I HN 0.517 nan 8.210 nan 0.000 0.434 263 I N 5.956 126.519 120.570 -0.012 0.000 2.436 263 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 263 I C -0.592 175.562 176.117 0.062 0.000 1.010 263 I CA -0.446 60.878 61.300 0.040 0.000 1.098 263 I CB 1.794 39.865 38.000 0.118 0.000 1.266 263 I HN 0.535 nan 8.210 nan 0.000 0.434 264 E N 5.181 125.413 120.200 0.053 0.000 2.248 264 E HA 0.307 4.657 4.350 -0.000 0.000 0.267 264 E C -1.209 175.400 176.600 0.014 0.000 0.877 264 E CA -0.672 55.766 56.400 0.063 0.000 0.759 264 E CB 1.601 31.383 29.700 0.137 0.000 1.182 264 E HN 0.526 nan 8.360 nan 0.000 0.418 265 D N 1.113 121.468 120.400 -0.075 0.000 2.835 265 D HA -0.123 4.517 4.640 -0.000 0.000 0.230 265 D C 0.179 176.300 176.300 -0.297 0.000 1.130 265 D CA 1.249 55.175 54.000 -0.124 0.000 0.738 265 D CB -1.475 39.347 40.800 0.036 0.000 1.090 265 D HN 0.639 nan 8.370 nan 0.000 0.433 266 G N -0.169 108.249 108.800 -0.635 0.000 2.606 266 G HA2 0.514 4.474 3.960 -0.000 0.000 0.252 266 G HA3 0.514 4.474 3.960 -0.000 0.000 0.252 266 G C 0.395 174.844 174.900 -0.753 0.000 1.206 266 G CA 0.519 45.113 45.100 -0.844 0.000 0.861 266 G HN 0.338 nan 8.290 nan 0.000 0.561 267 T N -2.020 112.387 114.554 -0.245 0.000 2.909 267 T HA 0.669 5.019 4.350 -0.000 0.000 0.299 267 T C -0.815 174.024 174.700 0.232 0.000 1.073 267 T CA -0.768 61.350 62.100 0.030 0.000 0.999 267 T CB 1.793 70.662 68.868 0.001 0.000 1.098 267 T HN 0.744 nan 8.240 nan 0.000 0.477 268 I N 2.045 122.775 120.570 0.266 0.000 2.827 268 I HA 0.557 4.727 4.170 -0.000 0.000 0.298 268 I C -0.098 176.120 176.117 0.169 0.000 1.235 268 I CA -0.746 60.669 61.300 0.190 0.000 1.021 268 I CB 2.368 40.464 38.000 0.160 0.000 1.259 268 I HN 1.062 nan 8.210 nan 0.000 0.427 269 S N 5.294 121.058 115.700 0.107 0.000 2.576 269 S HA 0.351 4.821 4.470 -0.000 0.000 0.276 269 S C 1.147 175.828 174.600 0.136 0.000 1.339 269 S CA 0.138 58.404 58.200 0.109 0.000 1.039 269 S CB 1.705 64.940 63.200 0.058 0.000 0.902 269 S HN 0.854 nan 8.310 nan 0.000 0.516 270 A N 2.138 125.078 122.820 0.199 0.000 1.917 270 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 270 A C 2.106 179.727 177.584 0.063 0.000 1.182 270 A CA 2.094 54.252 52.037 0.201 0.000 0.633 270 A CB -1.408 17.757 19.000 0.276 0.000 0.819 270 A HN 1.117 nan 8.150 nan 0.000 0.448 271 E N -0.323 119.904 120.200 0.045 0.000 2.070 271 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 271 E C 2.196 178.785 176.600 -0.018 0.000 1.004 271 E CA 1.809 58.212 56.400 0.005 0.000 0.805 271 E CB -0.216 29.487 29.700 0.005 0.000 0.744 271 E HN 0.415 nan 8.360 nan 0.000 0.451 272 R N -0.162 120.330 120.500 -0.013 0.000 2.073 272 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 272 R C 2.478 178.737 176.300 -0.068 0.000 1.120 272 R CA 1.154 57.229 56.100 -0.042 0.000 0.967 272 R CB -0.926 29.353 30.300 -0.035 0.000 0.862 272 R HN 0.364 nan 8.270 nan 0.000 0.436 273 L N 0.937 122.126 121.223 -0.057 0.000 2.042 273 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 273 L C 2.164 178.990 176.870 -0.072 0.000 1.076 273 L CA 2.117 56.904 54.840 -0.088 0.000 0.749 273 L CB -0.770 41.206 42.059 -0.137 0.000 0.893 273 L HN 0.130 nan 8.230 nan 0.000 0.432 274 A N -1.539 121.241 122.820 -0.067 0.000 1.902 274 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 274 A C 2.533 180.070 177.584 -0.078 0.000 1.181 274 A CA 1.905 53.900 52.037 -0.070 0.000 0.623 274 A CB -1.136 17.819 19.000 -0.076 0.000 0.818 274 A HN 0.571 nan 8.150 nan 0.000 0.443 275 S N -0.513 115.140 115.700 -0.077 0.000 2.356 275 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 275 S C 1.911 176.465 174.600 -0.077 0.000 1.032 275 S CA 1.719 59.872 58.200 -0.079 0.000 1.005 275 S CB -0.568 62.589 63.200 -0.073 0.000 0.867 275 S HN 0.290 nan 8.310 nan 0.000 0.449 276 V N 1.828 121.675 119.914 -0.112 0.000 2.343 276 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 276 V C 2.347 178.395 176.094 -0.077 0.000 1.051 276 V CA 2.007 64.193 62.300 -0.190 0.000 1.036 276 V CB -0.641 30.976 31.823 -0.345 0.000 0.654 276 V HN 0.511 nan 8.190 nan 0.000 0.451 277 I N 0.832 121.427 120.570 0.042 0.000 2.163 277 I HA -0.210 3.959 4.170 -0.000 0.000 0.240 277 I C 2.630 178.863 176.117 0.194 0.000 1.081 277 I CA 1.889 63.303 61.300 0.191 0.000 1.353 277 I CB -0.416 37.701 38.000 0.195 0.000 1.054 277 I HN 0.464 nan 8.210 nan 0.000 0.407 278 S N -0.069 115.691 115.700 0.100 0.000 2.453 278 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 278 S C 1.945 176.724 174.600 0.299 0.000 1.005 278 S CA 0.869 59.167 58.200 0.163 0.000 0.949 278 S CB -0.682 62.364 63.200 -0.256 0.000 0.774 278 S HN 0.520 nan 8.310 nan 0.000 0.510 279 S N 1.537 117.318 115.700 0.135 0.000 2.603 279 S HA 0.180 4.650 4.470 -0.000 0.000 0.229 279 S C 1.556 176.204 174.600 0.080 0.000 0.972 279 S CA 0.119 58.384 58.200 0.108 0.000 0.935 279 S CB -0.870 62.342 63.200 0.020 0.000 0.769 279 S HN 0.528 nan 8.310 nan 0.000 0.536 280 L N -0.443 120.805 121.223 0.043 0.000 2.083 280 L HA 0.043 4.382 4.340 -0.000 0.000 0.209 280 L C 1.243 177.990 176.870 -0.204 0.000 1.083 280 L CA 0.970 55.633 54.840 -0.296 0.000 0.752 280 L CB -0.440 41.119 42.059 -0.833 0.000 0.899 280 L HN 0.448 nan 8.230 nan 0.000 0.433 281 Y N 0.199 120.503 120.300 0.008 0.000 2.308 281 Y HA 0.327 4.877 4.550 -0.001 0.000 0.329 281 Y C 0.760 176.764 175.900 0.173 0.000 1.111 281 Y CA -0.591 57.628 58.100 0.199 0.000 1.179 281 Y CB 0.918 39.599 38.460 0.369 0.000 1.201 281 Y HN 0.059 nan 8.280 nan 0.000 0.483 282 S N 0.000 115.361 115.700 -0.565 0.000 2.498 282 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 282 S CA 0.000 57.937 58.200 -0.438 0.000 1.107 282 S CB 0.000 62.912 63.200 -0.480 0.000 0.593 282 S HN 0.000 nan 8.310 nan 0.000 0.517