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 2pt6_1_B DATA FIRST_RESID 41 DATA SEQUENCE KKWFSEFSIM WPGQAFSLKI KKILYETKSK YQNVLVFEST TYGKVLVLDG DATA SEQUENCE VIQLTEKDEF AYHEMMTHVP MTVSKEPKNV LVVGGGDGGI IRELCKYKSV DATA SEQUENCE ENIDICEIDE TVIEVSKIYF KNISCGYEDK RVNVFIEDAS KFLENVTNTY DATA SEQUENCE DVIIVDSSDP IGPAETLFNQ NFYEKIYNAL KPNGYCVAQC ESLWIHVGTI DATA SEQUENCE KNMIGYAKKL FKKVEYANIS IPTYPCGCIG ILCCSKTDTG LTKPNKKLES DATA SEQUENCE KEFADLKYYN YENHSAAFKL PAFLLKEIEN 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.643 176.600 0.072 0.000 0.988 41 K CA 0.000 56.304 56.287 0.028 0.000 0.838 41 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 42 K N 0.833 121.241 120.400 0.015 0.000 2.139 42 K HA 0.548 4.868 4.320 -0.000 0.000 0.243 42 K C -1.608 174.992 176.600 -0.000 0.000 0.983 42 K CA -0.259 56.075 56.287 0.078 0.000 0.890 42 K CB 0.639 33.157 32.500 0.029 0.000 1.090 42 K HN 0.355 nan 8.250 nan 0.000 0.445 43 W N 2.615 123.869 121.300 -0.077 0.000 2.702 43 W HA 0.371 5.031 4.660 0.001 0.000 0.331 43 W C -0.852 175.596 176.519 -0.118 0.000 1.049 43 W CA -0.606 56.681 57.345 -0.098 0.000 1.230 43 W CB 0.858 30.258 29.460 -0.100 0.000 1.408 43 W HN 0.340 nan 8.180 nan 0.000 0.492 44 F N 3.320 123.191 119.950 -0.131 0.000 2.410 44 F HA 0.585 5.112 4.527 -0.000 0.000 0.348 44 F C 0.096 175.882 175.800 -0.023 0.000 1.106 44 F CA 0.028 57.930 58.000 -0.163 0.000 1.163 44 F CB 0.657 39.413 39.000 -0.407 0.000 1.129 44 F HN 0.082 nan 8.300 nan 0.000 0.516 45 S N 5.099 120.216 115.700 -0.972 0.000 2.502 45 S HA 0.245 4.714 4.470 -0.000 0.000 0.304 45 S C -0.933 173.038 174.600 -1.050 0.000 1.097 45 S CA -0.817 56.886 58.200 -0.827 0.000 1.045 45 S CB 1.456 64.372 63.200 -0.473 0.000 1.019 45 S HN 0.715 nan 8.310 nan 0.000 0.481 46 E N 2.936 122.721 120.200 -0.691 0.000 2.055 46 E HA 0.392 4.742 4.350 -0.000 0.000 0.274 46 E C -1.482 175.004 176.600 -0.190 0.000 0.949 46 E CA -0.338 55.936 56.400 -0.210 0.000 0.775 46 E CB 0.434 30.284 29.700 0.250 0.000 1.097 46 E HN 0.416 nan 8.360 nan 0.000 0.404 47 F N 1.858 121.851 119.950 0.072 0.000 2.492 47 F HA 0.490 5.016 4.527 -0.001 0.000 0.327 47 F C 0.446 176.142 175.800 -0.173 0.000 1.079 47 F CA -0.565 57.442 58.000 0.012 0.000 0.967 47 F CB 2.270 41.233 39.000 -0.062 0.000 1.169 47 F HN 0.235 nan 8.300 nan 0.000 0.472 48 S N 1.468 116.989 115.700 -0.297 0.000 2.537 48 S HA 0.392 4.861 4.470 -0.000 0.000 0.271 48 S C 0.584 174.873 174.600 -0.518 0.000 1.148 48 S CA -0.774 57.015 58.200 -0.684 0.000 0.868 48 S CB 0.864 63.037 63.200 -1.712 0.000 1.115 48 S HN 0.647 nan 8.310 nan 0.000 0.461 49 I N 1.777 122.138 120.570 -0.348 0.000 2.454 49 I HA -0.039 4.131 4.170 -0.000 0.000 0.254 49 I C 1.899 177.904 176.117 -0.187 0.000 1.156 49 I CA 1.349 62.526 61.300 -0.205 0.000 1.433 49 I CB -0.341 37.577 38.000 -0.136 0.000 1.082 49 I HN 0.588 nan 8.210 nan 0.000 0.432 50 M N 0.326 119.724 119.600 -0.337 0.000 2.476 50 M HA 0.005 4.485 4.480 -0.000 0.000 0.262 50 M C -0.068 176.391 176.300 0.265 0.000 1.079 50 M CA 1.362 56.625 55.300 -0.062 0.000 1.104 50 M CB -0.170 32.364 32.600 -0.110 0.000 1.409 50 M HN 0.617 nan 8.290 nan 0.000 0.467 51 W N -0.104 121.268 121.300 0.121 0.000 1.949 51 W HA 0.510 5.169 4.660 -0.001 0.000 0.299 51 W C -3.141 173.411 176.519 0.055 0.000 0.959 51 W CA -2.420 54.961 57.345 0.060 0.000 1.665 51 W CB -0.942 28.546 29.460 0.048 0.000 1.829 51 W HN -0.273 nan 8.180 nan 0.000 0.375 52 P HA 0.300 nan 4.420 nan 0.000 0.274 52 P C 1.079 178.443 177.300 0.107 0.000 1.231 52 P CA 0.994 64.137 63.100 0.071 0.000 0.790 52 P CB 1.523 33.242 31.700 0.031 0.000 0.951 53 G N 0.627 109.490 108.800 0.106 0.000 2.162 53 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.260 53 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.260 53 G C -0.007 174.963 174.900 0.116 0.000 0.976 53 G CA 0.633 45.791 45.100 0.096 0.000 0.655 53 G HN 0.929 nan 8.290 nan 0.000 0.533 54 Q N -1.109 118.795 119.800 0.174 0.000 2.456 54 Q HA 0.868 5.207 4.340 -0.000 0.000 0.283 54 Q C -0.646 175.466 176.000 0.185 0.000 1.084 54 Q CA -0.581 55.316 55.803 0.157 0.000 0.801 54 Q CB 2.301 31.118 28.738 0.131 0.000 1.434 54 Q HN 1.488 nan 8.270 nan 0.000 0.419 55 A N 1.092 123.948 122.820 0.060 0.000 2.606 55 A HA 0.791 5.111 4.320 -0.000 0.000 0.293 55 A C -2.159 175.425 177.584 -0.001 0.000 1.082 55 A CA -0.621 51.354 52.037 -0.103 0.000 0.685 55 A CB 1.823 20.458 19.000 -0.608 0.000 1.284 55 A HN 0.661 nan 8.150 nan 0.000 0.408 56 F N 0.870 120.702 119.950 -0.196 0.000 2.551 56 F HA 0.783 5.310 4.527 -0.000 0.000 0.316 56 F C -0.285 175.444 175.800 -0.119 0.000 1.089 56 F CA -0.399 57.525 58.000 -0.127 0.000 0.915 56 F CB 2.374 41.320 39.000 -0.090 0.000 1.186 56 F HN 0.490 nan 8.300 nan 0.000 0.456 57 S N 5.242 120.474 115.700 -0.780 0.000 2.536 57 S HA 0.788 5.258 4.470 -0.000 0.000 0.287 57 S C -1.361 172.987 174.600 -0.419 0.000 1.101 57 S CA -0.683 57.265 58.200 -0.419 0.000 0.950 57 S CB 1.863 64.991 63.200 -0.120 0.000 1.056 57 S HN 0.587 nan 8.310 nan 0.000 0.481 58 L N 1.971 123.154 121.223 -0.066 0.000 2.386 58 L HA 0.538 4.878 4.340 -0.000 0.000 0.271 58 L C -0.178 176.536 176.870 -0.259 0.000 0.993 58 L CA -0.818 53.958 54.840 -0.107 0.000 0.819 58 L CB 1.876 43.957 42.059 0.036 0.000 1.294 58 L HN 0.503 nan 8.230 nan 0.000 0.414 59 K N 2.749 122.607 120.400 -0.903 0.000 2.412 59 K HA 0.341 4.660 4.320 -0.000 0.000 0.281 59 K C -0.639 175.704 176.600 -0.427 0.000 1.027 59 K CA -0.120 55.444 56.287 -1.205 0.000 0.989 59 K CB 0.504 32.153 32.500 -1.418 0.000 0.935 59 K HN 0.441 nan 8.250 nan 0.000 0.475 60 I N 5.299 125.648 120.570 -0.368 0.000 2.325 60 I HA 0.036 4.206 4.170 -0.000 0.000 0.291 60 I C 1.259 177.321 176.117 -0.092 0.000 1.019 60 I CA -0.141 61.065 61.300 -0.156 0.000 1.302 60 I CB 1.436 39.260 38.000 -0.294 0.000 1.401 60 I HN 0.752 nan 8.210 nan 0.000 0.485 61 K N 6.891 127.298 120.400 0.012 0.000 2.021 61 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 61 K C 0.011 176.617 176.600 0.010 0.000 1.047 61 K CA 1.047 57.332 56.287 -0.003 0.000 0.943 61 K CB 0.387 32.895 32.500 0.013 0.000 0.725 61 K HN 0.687 nan 8.250 nan 0.000 0.439 62 K N 0.265 120.695 120.400 0.049 0.000 2.557 62 K HA 0.261 4.581 4.320 -0.000 0.000 0.261 62 K C -0.953 175.693 176.600 0.077 0.000 0.932 62 K CA -0.844 55.466 56.287 0.038 0.000 0.829 62 K CB 1.193 33.706 32.500 0.022 0.000 1.358 62 K HN -0.183 nan 8.250 nan 0.000 0.430 63 I N 4.170 124.769 120.570 0.049 0.000 2.471 63 I HA 0.049 4.219 4.170 -0.000 0.000 0.286 63 I C 1.080 177.211 176.117 0.025 0.000 1.079 63 I CA -0.316 61.020 61.300 0.061 0.000 1.398 63 I CB 0.369 38.384 38.000 0.025 0.000 1.403 63 I HN 0.766 nan 8.210 nan 0.000 0.530 64 L N 6.213 127.421 121.223 -0.025 0.000 2.388 64 L HA 0.138 4.478 4.340 -0.000 0.000 0.209 64 L C -0.264 176.575 176.870 -0.052 0.000 1.061 64 L CA 0.501 55.261 54.840 -0.132 0.000 0.834 64 L CB 0.150 41.962 42.059 -0.412 0.000 1.029 64 L HN 0.494 nan 8.230 nan 0.000 0.473 65 Y N 0.506 120.677 120.300 -0.214 0.000 2.424 65 Y HA 0.404 4.954 4.550 -0.000 0.000 0.323 65 Y C -1.422 174.464 175.900 -0.022 0.000 1.174 65 Y CA -1.498 56.539 58.100 -0.105 0.000 1.060 65 Y CB 1.448 39.828 38.460 -0.133 0.000 1.314 65 Y HN -0.024 nan 8.280 nan 0.000 0.439 66 E N 3.079 123.020 120.200 -0.433 0.000 2.292 66 E HA 0.626 4.976 4.350 -0.000 0.000 0.272 66 E C -1.415 174.829 176.600 -0.592 0.000 0.881 66 E CA -0.937 55.218 56.400 -0.409 0.000 0.754 66 E CB 2.897 32.502 29.700 -0.157 0.000 1.201 66 E HN 0.569 nan 8.360 nan 0.000 0.425 67 T N 1.128 115.416 114.554 -0.444 0.000 2.786 67 T HA 0.276 4.626 4.350 -0.000 0.000 0.316 67 T C -1.872 172.757 174.700 -0.118 0.000 1.503 67 T CA -0.770 61.158 62.100 -0.288 0.000 1.019 67 T CB 1.547 70.216 68.868 -0.333 0.000 1.415 67 T HN 0.338 nan 8.240 nan 0.000 0.496 68 K N 2.434 122.802 120.400 -0.054 0.000 2.316 68 K HA 0.592 4.912 4.320 -0.000 0.000 0.267 68 K C 0.416 177.021 176.600 0.009 0.000 1.025 68 K CA -0.571 55.708 56.287 -0.013 0.000 0.896 68 K CB 0.851 33.345 32.500 -0.010 0.000 1.124 68 K HN 0.709 nan 8.250 nan 0.000 0.451 69 S N 3.212 118.935 115.700 0.038 0.000 2.641 69 S HA 0.159 4.629 4.470 -0.000 0.000 0.261 69 S C 0.944 175.545 174.600 0.001 0.000 1.257 69 S CA -0.431 57.805 58.200 0.060 0.000 0.983 69 S CB 0.918 64.198 63.200 0.132 0.000 0.990 69 S HN 0.668 nan 8.310 nan 0.000 0.572 70 K N -0.401 119.961 120.400 -0.064 0.000 2.281 70 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 70 K C 0.980 177.316 176.600 -0.441 0.000 1.046 70 K CA 1.639 57.741 56.287 -0.309 0.000 0.938 70 K CB -0.352 31.828 32.500 -0.532 0.000 0.737 70 K HN 0.701 nan 8.250 nan 0.000 0.458 71 Y N -0.123 120.194 120.300 0.028 0.000 2.589 71 Y HA 0.091 4.641 4.550 -0.001 0.000 0.271 71 Y C 0.712 176.628 175.900 0.028 0.000 1.107 71 Y CA -0.410 57.707 58.100 0.028 0.000 1.273 71 Y CB 0.789 39.267 38.460 0.030 0.000 1.266 71 Y HN 0.022 nan 8.280 nan 0.000 0.504 72 Q N -0.918 118.981 119.800 0.165 0.000 2.633 72 Q HA 0.301 4.641 4.340 -0.000 0.000 0.289 72 Q C -1.760 174.287 176.000 0.079 0.000 0.940 72 Q CA -1.000 54.871 55.803 0.115 0.000 0.785 72 Q CB 1.022 29.835 28.738 0.125 0.000 1.467 72 Q HN -0.092 nan 8.270 nan 0.000 0.401 73 N N 0.475 119.213 118.700 0.064 0.000 2.497 73 N HA 0.356 5.096 4.740 -0.000 0.000 0.271 73 N C -1.024 174.514 175.510 0.048 0.000 1.142 73 N CA -0.008 53.069 53.050 0.044 0.000 0.965 73 N CB 1.526 40.043 38.487 0.050 0.000 1.077 73 N HN 0.371 nan 8.380 nan 0.000 0.462 74 V N 3.321 123.244 119.914 0.015 0.000 2.444 74 V HA 0.414 4.533 4.120 -0.000 0.000 0.294 74 V C -0.353 175.729 176.094 -0.019 0.000 1.022 74 V CA -0.858 61.456 62.300 0.023 0.000 0.850 74 V CB 1.613 33.464 31.823 0.047 0.000 0.992 74 V HN 0.429 nan 8.190 nan 0.000 0.426 75 L N 6.652 127.889 121.223 0.024 0.000 2.381 75 L HA 0.844 5.184 4.340 -0.000 0.000 0.274 75 L C -0.974 175.939 176.870 0.072 0.000 0.988 75 L CA -0.176 54.681 54.840 0.028 0.000 0.824 75 L CB 2.123 44.207 42.059 0.042 0.000 1.263 75 L HN 0.408 nan 8.230 nan 0.000 0.410 76 V N 6.124 126.080 119.914 0.070 0.000 2.444 76 V HA 0.618 4.738 4.120 -0.000 0.000 0.294 76 V C -0.554 175.562 176.094 0.036 0.000 1.022 76 V CA -0.396 61.925 62.300 0.035 0.000 0.850 76 V CB 1.157 32.942 31.823 -0.062 0.000 0.992 76 V HN 0.705 nan 8.190 nan 0.000 0.426 77 F N 1.048 120.941 119.950 -0.096 0.000 2.613 77 F HA 0.752 5.278 4.527 -0.001 0.000 0.314 77 F C -0.425 175.326 175.800 -0.081 0.000 1.075 77 F CA -1.167 56.769 58.000 -0.107 0.000 0.945 77 F CB 1.730 40.670 39.000 -0.100 0.000 1.310 77 F HN 0.470 nan 8.300 nan 0.000 0.467 78 E N 2.177 122.403 120.200 0.043 0.000 2.194 78 E HA 0.377 4.726 4.350 -0.000 0.000 0.284 78 E C -0.563 176.134 176.600 0.160 0.000 1.035 78 E CA -0.553 55.840 56.400 -0.011 0.000 0.836 78 E CB 1.036 30.731 29.700 -0.009 0.000 1.070 78 E HN 0.817 nan 8.360 nan 0.000 0.401 79 S N 2.247 117.989 115.700 0.071 0.000 2.652 79 S HA 0.080 4.549 4.470 -0.000 0.000 0.270 79 S C 1.311 175.959 174.600 0.080 0.000 1.243 79 S CA -0.044 58.269 58.200 0.187 0.000 0.999 79 S CB 1.456 64.764 63.200 0.179 0.000 0.973 79 S HN 0.662 nan 8.310 nan 0.000 0.544 80 T N -2.150 112.419 114.554 0.025 0.000 2.867 80 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 80 T C 1.431 176.152 174.700 0.036 0.000 1.057 80 T CA 1.440 63.538 62.100 -0.004 0.000 1.136 80 T CB -0.992 67.833 68.868 -0.072 0.000 0.874 80 T HN 0.936 nan 8.240 nan 0.000 0.466 81 T N -3.372 111.244 114.554 0.104 0.000 3.016 81 T HA 0.299 4.648 4.350 -0.000 0.000 0.271 81 T C 0.615 175.358 174.700 0.071 0.000 0.968 81 T CA -0.535 61.627 62.100 0.103 0.000 0.891 81 T CB -0.194 68.746 68.868 0.120 0.000 1.149 81 T HN 0.324 nan 8.240 nan 0.000 0.524 82 Y N 2.232 122.545 120.300 0.022 0.000 2.584 82 Y HA 0.549 5.099 4.550 -0.001 0.000 0.254 82 Y C 1.721 177.627 175.900 0.009 0.000 1.177 82 Y CA -0.324 57.794 58.100 0.030 0.000 1.216 82 Y CB 0.446 38.934 38.460 0.047 0.000 1.172 82 Y HN 0.566 nan 8.280 nan 0.000 0.529 83 G N 0.993 109.846 108.800 0.089 0.000 2.569 83 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.259 83 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.259 83 G C -0.223 174.674 174.900 -0.005 0.000 1.263 83 G CA -0.587 44.538 45.100 0.042 0.000 0.928 83 G HN 0.202 nan 8.290 nan 0.000 0.572 84 K N -0.512 119.877 120.400 -0.020 0.000 2.237 84 K HA 0.538 4.858 4.320 -0.000 0.000 0.270 84 K C -0.153 176.477 176.600 0.050 0.000 1.015 84 K CA -0.383 55.844 56.287 -0.100 0.000 0.949 84 K CB 1.603 33.912 32.500 -0.318 0.000 0.976 84 K HN 0.443 nan 8.250 nan 0.000 0.472 85 V N 3.696 123.475 119.914 -0.224 0.000 2.540 85 V HA 0.290 4.410 4.120 -0.000 0.000 0.302 85 V C -0.972 175.037 176.094 -0.141 0.000 1.035 85 V CA -1.035 61.057 62.300 -0.347 0.000 0.873 85 V CB 1.604 32.774 31.823 -1.088 0.000 0.992 85 V HN 0.521 nan 8.190 nan 0.000 0.428 86 L N 6.137 127.305 121.223 -0.093 0.000 2.296 86 L HA 0.760 5.100 4.340 -0.000 0.000 0.286 86 L C -0.648 176.179 176.870 -0.072 0.000 1.023 86 L CA 0.090 54.888 54.840 -0.070 0.000 0.812 86 L CB 1.625 43.542 42.059 -0.238 0.000 1.223 86 L HN 0.455 nan 8.230 nan 0.000 0.421 87 V N 6.631 126.524 119.914 -0.035 0.000 2.487 87 V HA 0.506 4.626 4.120 -0.000 0.000 0.298 87 V C -0.310 175.816 176.094 0.054 0.000 1.028 87 V CA -0.533 61.762 62.300 -0.008 0.000 0.860 87 V CB 1.698 33.443 31.823 -0.130 0.000 0.991 87 V HN 0.608 nan 8.190 nan 0.000 0.427 88 L N 3.719 124.995 121.223 0.089 0.000 2.349 88 L HA 0.573 4.913 4.340 -0.000 0.000 0.278 88 L C -0.162 176.779 176.870 0.118 0.000 0.996 88 L CA -0.687 54.208 54.840 0.092 0.000 0.825 88 L CB 1.707 43.811 42.059 0.075 0.000 1.243 88 L HN 0.602 nan 8.230 nan 0.000 0.412 89 D N 3.322 123.789 120.400 0.112 0.000 2.708 89 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 89 D C 1.206 177.601 176.300 0.157 0.000 1.146 89 D CA 1.658 55.727 54.000 0.115 0.000 0.662 89 D CB -0.651 40.206 40.800 0.094 0.000 1.059 89 D HN 1.096 nan 8.370 nan 0.000 0.428 90 G N -2.307 106.624 108.800 0.217 0.000 2.189 90 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.267 90 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.267 90 G C 0.373 175.536 174.900 0.439 0.000 0.975 90 G CA 0.388 45.694 45.100 0.343 0.000 0.644 90 G HN 0.668 nan 8.290 nan 0.000 0.537 91 V N 1.846 121.965 119.914 0.342 0.000 2.417 91 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 91 V C 0.993 177.265 176.094 0.297 0.000 1.024 91 V CA -0.953 61.573 62.300 0.378 0.000 0.861 91 V CB 1.687 33.703 31.823 0.322 0.000 0.985 91 V HN 0.314 nan 8.190 nan 0.000 0.436 92 I N 4.789 125.565 120.570 0.343 0.000 2.662 92 I HA -0.004 4.166 4.170 -0.000 0.000 0.285 92 I C 1.248 177.483 176.117 0.196 0.000 1.161 92 I CA 0.320 61.754 61.300 0.224 0.000 1.415 92 I CB 0.582 38.744 38.000 0.270 0.000 1.385 92 I HN 0.695 nan 8.210 nan 0.000 0.552 93 Q N 6.181 126.046 119.800 0.107 0.000 2.349 93 Q HA 0.253 4.593 4.340 -0.000 0.000 0.209 93 Q C -0.269 175.775 176.000 0.074 0.000 0.920 93 Q CA 0.595 56.458 55.803 0.099 0.000 0.901 93 Q CB 0.618 29.367 28.738 0.020 0.000 1.021 93 Q HN 0.684 nan 8.270 nan 0.000 0.519 94 L N -2.989 118.206 121.223 -0.047 0.000 2.724 94 L HA 0.686 5.025 4.340 -0.000 0.000 0.258 94 L C -0.797 176.004 176.870 -0.114 0.000 0.967 94 L CA -0.764 53.995 54.840 -0.134 0.000 0.891 94 L CB 1.648 43.628 42.059 -0.132 0.000 1.456 94 L HN -0.060 nan 8.230 nan 0.000 0.416 95 T N -3.204 111.305 114.554 -0.075 0.000 2.906 95 T HA 0.538 4.888 4.350 -0.000 0.000 0.295 95 T C 0.445 175.203 174.700 0.097 0.000 1.061 95 T CA -0.296 61.829 62.100 0.041 0.000 1.000 95 T CB 1.980 70.918 68.868 0.118 0.000 1.103 95 T HN 0.818 nan 8.240 nan 0.000 0.486 96 E N 0.492 120.802 120.200 0.183 0.000 2.160 96 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 96 E C 1.871 178.571 176.600 0.166 0.000 0.991 96 E CA 1.012 57.531 56.400 0.197 0.000 0.810 96 E CB 0.005 29.817 29.700 0.186 0.000 0.742 96 E HN 0.710 nan 8.360 nan 0.000 0.466 97 K N 0.968 121.439 120.400 0.118 0.000 2.097 97 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 97 K C 1.184 177.820 176.600 0.060 0.000 1.050 97 K CA 1.847 58.172 56.287 0.065 0.000 0.938 97 K CB 0.227 32.642 32.500 -0.143 0.000 0.718 97 K HN 0.111 nan 8.250 nan 0.000 0.442 98 D N -0.978 119.372 120.400 -0.084 0.000 2.500 98 D HA -0.075 4.565 4.640 -0.000 0.000 0.217 98 D C 1.058 176.998 176.300 -0.599 0.000 1.159 98 D CA 0.120 53.859 54.000 -0.435 0.000 0.828 98 D CB 0.024 40.651 40.800 -0.288 0.000 1.039 98 D HN 0.342 nan 8.370 nan 0.000 0.512 99 E N 1.210 121.246 120.200 -0.272 0.000 2.209 99 E HA -0.229 4.120 4.350 -0.000 0.000 0.196 99 E C 1.688 178.214 176.600 -0.123 0.000 0.993 99 E CA 1.330 57.616 56.400 -0.190 0.000 0.819 99 E CB -1.335 28.413 29.700 0.080 0.000 0.745 99 E HN 0.467 nan 8.360 nan 0.000 0.477 100 F N 0.517 120.516 119.950 0.081 0.000 2.269 100 F HA 0.195 4.721 4.527 -0.001 0.000 0.301 100 F C 2.217 178.034 175.800 0.028 0.000 1.082 100 F CA 0.546 58.617 58.000 0.119 0.000 1.360 100 F CB -0.853 38.229 39.000 0.136 0.000 1.041 100 F HN 0.125 nan 8.300 nan 0.000 0.512 101 A N 0.465 122.976 122.820 -0.515 0.000 1.858 101 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 101 A C 2.210 179.490 177.584 -0.508 0.000 1.190 101 A CA 1.606 53.260 52.037 -0.638 0.000 0.617 101 A CB -1.624 16.903 19.000 -0.789 0.000 0.827 101 A HN 0.571 nan 8.150 nan 0.000 0.443 102 Y N 0.269 120.266 120.300 -0.504 0.000 2.163 102 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 102 Y C 2.345 178.080 175.900 -0.274 0.000 1.136 102 Y CA 2.272 60.136 58.100 -0.393 0.000 1.147 102 Y CB -0.687 37.520 38.460 -0.421 0.000 0.987 102 Y HN 0.554 nan 8.280 nan 0.000 0.509 103 H N -0.582 118.399 119.070 -0.147 0.000 2.389 103 H HA -0.088 4.468 4.556 -0.001 0.000 0.299 103 H C 2.075 177.272 175.328 -0.219 0.000 1.081 103 H CA 1.448 57.367 56.048 -0.215 0.000 1.345 103 H CB 0.093 29.838 29.762 -0.028 0.000 1.393 103 H HN 0.449 nan 8.280 nan 0.000 0.520 104 E N 0.096 120.326 120.200 0.051 0.000 2.072 104 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 104 E C 1.902 178.505 176.600 0.005 0.000 0.985 104 E CA 0.828 57.303 56.400 0.125 0.000 0.801 104 E CB 0.123 30.072 29.700 0.415 0.000 0.750 104 E HN 0.377 nan 8.360 nan 0.000 0.452 105 M N -0.006 119.558 119.600 -0.061 0.000 2.156 105 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 105 M C 2.229 178.406 176.300 -0.204 0.000 1.067 105 M CA 1.216 56.480 55.300 -0.059 0.000 1.131 105 M CB -0.613 31.896 32.600 -0.152 0.000 1.368 105 M HN 0.176 nan 8.290 nan 0.000 0.416 106 M N -0.613 118.778 119.600 -0.349 0.000 2.213 106 M HA -0.139 4.340 4.480 -0.000 0.000 0.263 106 M C 1.880 178.003 176.300 -0.295 0.000 1.062 106 M CA 1.513 56.591 55.300 -0.369 0.000 1.105 106 M CB -1.456 30.799 32.600 -0.574 0.000 1.385 106 M HN 0.273 nan 8.290 nan 0.000 0.417 107 T N -1.426 112.917 114.554 -0.351 0.000 2.925 107 T HA -0.007 4.343 4.350 -0.000 0.000 0.245 107 T C 1.669 176.131 174.700 -0.396 0.000 1.025 107 T CA 0.747 62.609 62.100 -0.397 0.000 1.149 107 T CB -0.214 68.341 68.868 -0.522 0.000 0.866 107 T HN 0.333 nan 8.240 nan 0.000 0.437 108 H N 0.727 119.672 119.070 -0.207 0.000 2.502 108 H HA 0.200 4.756 4.556 -0.001 0.000 0.283 108 H C 2.378 177.493 175.328 -0.355 0.000 1.015 108 H CA 0.236 56.041 56.048 -0.405 0.000 1.298 108 H CB -0.611 28.553 29.762 -0.996 0.000 1.411 108 H HN 0.141 nan 8.280 nan 0.000 0.556 109 V N 2.420 122.230 119.914 -0.175 0.000 2.220 109 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 109 V C -0.233 175.827 176.094 -0.057 0.000 1.049 109 V CA 2.396 64.588 62.300 -0.180 0.000 1.003 109 V CB -1.298 30.394 31.823 -0.218 0.000 0.634 109 V HN 0.398 nan 8.190 nan 0.000 0.444 110 P HA -0.110 nan 4.420 nan 0.000 0.219 110 P C 1.753 178.936 177.300 -0.195 0.000 1.150 110 P CA 1.427 64.420 63.100 -0.179 0.000 0.814 110 P CB -0.132 31.490 31.700 -0.131 0.000 0.787 111 M N -0.191 119.293 119.600 -0.194 0.000 2.394 111 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 111 M C 1.794 178.001 176.300 -0.154 0.000 1.073 111 M CA 1.715 56.824 55.300 -0.318 0.000 1.111 111 M CB -1.847 30.334 32.600 -0.698 0.000 1.401 111 M HN 0.085 nan 8.290 nan 0.000 0.448 112 T N -3.241 111.317 114.554 0.006 0.000 3.081 112 T HA 0.104 4.454 4.350 -0.000 0.000 0.255 112 T C 1.699 176.416 174.700 0.027 0.000 1.113 112 T CA 0.338 62.489 62.100 0.085 0.000 1.082 112 T CB -0.249 68.737 68.868 0.197 0.000 0.939 112 T HN 0.119 nan 8.240 nan 0.000 0.506 113 V N 0.699 120.578 119.914 -0.057 0.000 2.672 113 V HA 0.179 4.298 4.120 -0.000 0.000 0.242 113 V C 1.589 177.597 176.094 -0.144 0.000 1.059 113 V CA 0.411 62.619 62.300 -0.153 0.000 1.081 113 V CB -0.124 31.502 31.823 -0.329 0.000 0.752 113 V HN 0.502 nan 8.190 nan 0.000 0.472 114 S N -0.093 115.502 115.700 -0.175 0.000 2.537 114 S HA 0.022 4.492 4.470 -0.000 0.000 0.286 114 S C 1.046 175.676 174.600 0.050 0.000 1.299 114 S CA -0.024 58.204 58.200 0.046 0.000 1.067 114 S CB 0.825 64.061 63.200 0.060 0.000 0.864 114 S HN 0.354 nan 8.310 nan 0.000 0.494 115 K N 2.628 123.083 120.400 0.092 0.000 1.991 115 K HA 0.118 4.438 4.320 -0.000 0.000 0.207 115 K C 0.401 177.037 176.600 0.061 0.000 1.045 115 K CA 1.123 57.450 56.287 0.067 0.000 0.937 115 K CB 0.168 32.709 32.500 0.068 0.000 0.720 115 K HN 0.564 nan 8.250 nan 0.000 0.438 116 E N 1.011 121.248 120.200 0.061 0.000 3.898 116 E HA 0.183 4.533 4.350 -0.000 0.000 0.219 116 E C -2.592 174.038 176.600 0.051 0.000 1.207 116 E CA -1.523 54.911 56.400 0.057 0.000 1.240 116 E CB 1.146 30.876 29.700 0.049 0.000 1.239 116 E HN 0.230 nan 8.360 nan 0.000 0.422 117 P HA 0.123 nan 4.420 nan 0.000 0.271 117 P C 0.458 177.784 177.300 0.043 0.000 1.220 117 P CA -0.208 62.913 63.100 0.036 0.000 0.768 117 P CB 1.565 33.261 31.700 -0.007 0.000 0.848 118 K N 1.450 121.878 120.400 0.046 0.000 2.387 118 K HA 0.196 4.516 4.320 -0.000 0.000 0.197 118 K C 0.301 176.938 176.600 0.062 0.000 1.127 118 K CA 0.581 56.896 56.287 0.047 0.000 0.950 118 K CB 0.450 32.967 32.500 0.029 0.000 1.017 118 K HN 0.464 nan 8.250 nan 0.000 0.519 119 N N 0.961 119.707 118.700 0.077 0.000 2.346 119 N HA 0.283 5.022 4.740 -0.000 0.000 0.289 119 N C -1.313 174.371 175.510 0.289 0.000 1.027 119 N CA -0.241 52.893 53.050 0.140 0.000 0.864 119 N CB 2.886 41.363 38.487 -0.016 0.000 1.370 119 N HN -0.285 nan 8.380 nan 0.000 0.481 120 V N 2.374 122.475 119.914 0.312 0.000 2.709 120 V HA 0.485 4.605 4.120 -0.000 0.000 0.308 120 V C -0.650 175.467 176.094 0.039 0.000 1.062 120 V CA -0.836 61.572 62.300 0.180 0.000 0.901 120 V CB 2.432 34.281 31.823 0.044 0.000 1.003 120 V HN 0.473 nan 8.190 nan 0.000 0.425 121 L N 5.133 126.182 121.223 -0.288 0.000 2.346 121 L HA 0.816 5.156 4.340 -0.000 0.000 0.276 121 L C -0.815 175.890 176.870 -0.274 0.000 1.006 121 L CA -0.155 54.395 54.840 -0.484 0.000 0.817 121 L CB 2.071 43.450 42.059 -1.134 0.000 1.272 121 L HN 0.440 nan 8.230 nan 0.000 0.421 122 V N 5.536 125.328 119.914 -0.203 0.000 2.370 122 V HA 0.465 4.585 4.120 -0.000 0.000 0.283 122 V C -0.269 175.739 176.094 -0.143 0.000 1.023 122 V CA -0.703 61.513 62.300 -0.139 0.000 0.857 122 V CB 1.579 33.341 31.823 -0.101 0.000 0.985 122 V HN 0.550 nan 8.190 nan 0.000 0.443 123 V N 5.451 125.309 119.914 -0.092 0.000 2.407 123 V HA 0.789 4.909 4.120 -0.000 0.000 0.278 123 V C 1.043 177.125 176.094 -0.020 0.000 1.037 123 V CA 0.988 63.256 62.300 -0.053 0.000 0.900 123 V CB 0.473 32.327 31.823 0.052 0.000 0.983 123 V HN 1.277 nan 8.190 nan 0.000 0.459 124 G N 4.377 113.156 108.800 -0.034 0.000 2.527 124 G HA2 0.144 4.104 3.960 -0.000 0.000 0.268 124 G HA3 0.144 4.104 3.960 -0.000 0.000 0.268 124 G C 0.913 175.819 174.900 0.010 0.000 1.175 124 G CA -0.033 45.058 45.100 -0.014 0.000 0.962 124 G HN 2.320 nan 8.290 nan 0.000 0.560 125 G N -0.818 108.009 108.800 0.046 0.000 2.249 125 G HA2 0.145 4.105 3.960 -0.000 0.000 0.273 125 G HA3 0.145 4.105 3.960 -0.000 0.000 0.273 125 G C 1.919 176.860 174.900 0.068 0.000 1.036 125 G CA 1.263 46.403 45.100 0.066 0.000 0.824 125 G HN 2.359 nan 8.290 nan 0.000 0.504 126 G N 0.617 109.469 108.800 0.087 0.000 2.448 126 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.219 126 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.219 126 G C 1.284 176.303 174.900 0.199 0.000 1.127 126 G CA 1.491 46.678 45.100 0.145 0.000 0.766 126 G HN 0.865 nan 8.290 nan 0.000 0.552 127 D N -0.891 119.576 120.400 0.112 0.000 2.221 127 D HA 0.153 4.792 4.640 -0.000 0.000 0.204 127 D C 1.935 178.294 176.300 0.097 0.000 0.982 127 D CA 1.355 55.404 54.000 0.082 0.000 0.857 127 D CB -0.405 40.386 40.800 -0.015 0.000 0.934 127 D HN 0.519 nan 8.370 nan 0.000 0.475 128 G N -0.909 107.888 108.800 -0.005 0.000 2.175 128 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.244 128 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.244 128 G C 1.218 175.921 174.900 -0.329 0.000 0.982 128 G CA 0.388 45.336 45.100 -0.254 0.000 0.641 128 G HN 0.685 nan 8.290 nan 0.000 0.527 129 G N 0.839 109.361 108.800 -0.463 0.000 2.476 129 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 129 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 129 G C 1.707 176.259 174.900 -0.580 0.000 1.164 129 G CA 1.563 46.128 45.100 -0.891 0.000 0.768 129 G HN 0.481 nan 8.290 nan 0.000 0.560 130 I N 1.147 121.486 120.570 -0.387 0.000 2.179 130 I HA -0.100 4.070 4.170 -0.000 0.000 0.242 130 I C 2.868 178.880 176.117 -0.175 0.000 1.088 130 I CA 0.740 61.927 61.300 -0.187 0.000 1.357 130 I CB -1.093 36.841 38.000 -0.109 0.000 1.051 130 I HN 0.200 nan 8.210 nan 0.000 0.409 131 I N 0.335 120.776 120.570 -0.215 0.000 2.151 131 I HA -0.350 3.819 4.170 -0.000 0.000 0.243 131 I C 2.834 178.851 176.117 -0.167 0.000 1.080 131 I CA 1.375 62.546 61.300 -0.215 0.000 1.339 131 I CB -0.491 37.281 38.000 -0.379 0.000 1.039 131 I HN 0.249 nan 8.210 nan 0.000 0.409 132 R N 0.917 121.306 120.500 -0.186 0.000 2.103 132 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 132 R C 2.106 178.379 176.300 -0.045 0.000 1.142 132 R CA 1.699 57.731 56.100 -0.113 0.000 0.960 132 R CB -0.062 30.174 30.300 -0.106 0.000 0.858 132 R HN 0.337 nan 8.270 nan 0.000 0.439 133 E N 0.537 120.721 120.200 -0.027 0.000 2.158 133 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 133 E C 2.136 178.859 176.600 0.204 0.000 0.982 133 E CA 0.696 57.148 56.400 0.086 0.000 0.823 133 E CB -0.116 29.557 29.700 -0.044 0.000 0.766 133 E HN 0.422 nan 8.360 nan 0.000 0.468 134 L N 0.190 121.477 121.223 0.107 0.000 2.093 134 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 134 L C 2.505 179.506 176.870 0.218 0.000 1.085 134 L CA 0.710 55.661 54.840 0.186 0.000 0.755 134 L CB -0.395 41.682 42.059 0.030 0.000 0.904 134 L HN 0.152 nan 8.230 nan 0.000 0.435 135 C N 0.091 119.437 119.300 0.075 0.000 2.409 135 C HA -0.153 4.307 4.460 -0.000 0.000 0.284 135 C C 2.595 177.581 174.990 -0.006 0.000 1.354 135 C CA 0.695 59.730 59.018 0.029 0.000 1.787 135 C CB -0.945 26.777 27.740 -0.031 0.000 1.900 135 C HN 0.426 nan 8.230 nan 0.000 0.520 136 K N -0.743 119.618 120.400 -0.064 0.000 2.362 136 K HA -0.069 4.251 4.320 -0.000 0.000 0.200 136 K C -0.227 176.164 176.600 -0.349 0.000 1.046 136 K CA 0.791 56.828 56.287 -0.417 0.000 0.952 136 K CB -0.120 31.867 32.500 -0.855 0.000 0.753 136 K HN 0.565 nan 8.250 nan 0.000 0.466 137 Y N 1.971 122.322 120.300 0.086 0.000 2.425 137 Y HA 0.048 4.598 4.550 -0.000 0.000 0.347 137 Y C 1.253 177.207 175.900 0.090 0.000 0.976 137 Y CA -0.572 57.642 58.100 0.189 0.000 1.190 137 Y CB 0.848 39.434 38.460 0.209 0.000 1.136 137 Y HN -0.012 nan 8.280 nan 0.000 0.517 138 K N -0.422 120.086 120.400 0.180 0.000 2.288 138 K HA -0.122 4.198 4.320 -0.000 0.000 0.201 138 K C 1.906 178.578 176.600 0.120 0.000 1.048 138 K CA 1.411 57.763 56.287 0.110 0.000 0.956 138 K CB -0.007 32.532 32.500 0.065 0.000 0.746 138 K HN 0.563 nan 8.250 nan 0.000 0.461 139 S N 1.030 116.826 115.700 0.160 0.000 2.423 139 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 139 S C 0.912 175.576 174.600 0.107 0.000 1.014 139 S CA 0.086 58.361 58.200 0.126 0.000 0.965 139 S CB -0.414 62.868 63.200 0.138 0.000 0.785 139 S HN 0.118 nan 8.310 nan 0.000 0.495 140 V N 2.729 122.720 119.914 0.127 0.000 2.585 140 V HA 0.126 4.245 4.120 -0.000 0.000 0.296 140 V C 1.183 177.326 176.094 0.082 0.000 1.035 140 V CA 0.294 62.653 62.300 0.097 0.000 1.084 140 V CB 0.874 32.760 31.823 0.105 0.000 0.953 140 V HN 0.515 nan 8.190 nan 0.000 0.483 141 E N 2.978 123.220 120.200 0.070 0.000 2.162 141 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 141 E C -0.007 176.636 176.600 0.071 0.000 0.953 141 E CA 0.524 56.961 56.400 0.062 0.000 0.849 141 E CB 0.307 30.037 29.700 0.049 0.000 0.810 141 E HN 0.779 nan 8.360 nan 0.000 0.470 142 N N 0.374 119.127 118.700 0.089 0.000 2.352 142 N HA 0.381 5.121 4.740 -0.000 0.000 0.291 142 N C -1.266 174.328 175.510 0.141 0.000 1.040 142 N CA -0.295 52.825 53.050 0.118 0.000 0.864 142 N CB 2.413 40.981 38.487 0.136 0.000 1.440 142 N HN -0.097 nan 8.380 nan 0.000 0.483 143 I N 1.766 122.411 120.570 0.125 0.000 2.428 143 I HA 0.259 4.429 4.170 -0.000 0.000 0.279 143 I C -0.804 175.393 176.117 0.132 0.000 1.040 143 I CA -0.672 60.688 61.300 0.101 0.000 1.171 143 I CB 0.699 38.723 38.000 0.040 0.000 1.312 143 I HN 0.365 nan 8.210 nan 0.000 0.470 144 D N 6.689 127.200 120.400 0.185 0.000 2.210 144 D HA 0.512 5.152 4.640 -0.000 0.000 0.249 144 D C -0.452 175.890 176.300 0.070 0.000 1.062 144 D CA -0.050 54.103 54.000 0.255 0.000 0.891 144 D CB 2.791 43.828 40.800 0.395 0.000 1.186 144 D HN 0.368 nan 8.370 nan 0.000 0.432 145 I N 0.785 121.420 120.570 0.108 0.000 2.533 145 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 145 I C -1.431 174.662 176.117 -0.039 0.000 1.056 145 I CA -0.722 60.569 61.300 -0.016 0.000 1.057 145 I CB 1.472 39.480 38.000 0.013 0.000 1.240 145 I HN 0.351 nan 8.210 nan 0.000 0.423 146 C N 6.984 126.146 119.300 -0.230 0.000 2.294 146 C HA 0.633 5.092 4.460 -0.000 0.000 0.319 146 C C -0.477 174.437 174.990 -0.126 0.000 1.164 146 C CA -0.227 58.623 59.018 -0.279 0.000 1.497 146 C CB -0.193 27.129 27.740 -0.696 0.000 2.061 146 C HN 0.818 nan 8.230 nan 0.000 0.438 147 E N 4.062 124.231 120.200 -0.052 0.000 2.199 147 E HA 0.358 4.708 4.350 -0.000 0.000 0.265 147 E C 0.280 176.837 176.600 -0.072 0.000 0.882 147 E CA -0.518 55.855 56.400 -0.044 0.000 0.759 147 E CB 1.113 30.816 29.700 0.005 0.000 1.148 147 E HN 0.678 nan 8.360 nan 0.000 0.412 148 I N 2.345 122.825 120.570 -0.150 0.000 2.394 148 I HA -0.030 4.140 4.170 -0.000 0.000 0.251 148 I C 0.075 176.003 176.117 -0.315 0.000 1.136 148 I CA 0.948 62.071 61.300 -0.296 0.000 1.425 148 I CB 0.478 38.171 38.000 -0.511 0.000 1.079 148 I HN 0.481 nan 8.210 nan 0.000 0.425 149 D N 0.614 120.906 120.400 -0.180 0.000 2.464 149 D HA 0.048 4.687 4.640 -0.000 0.000 0.243 149 D C 0.754 177.079 176.300 0.042 0.000 1.104 149 D CA -0.126 53.862 54.000 -0.020 0.000 0.883 149 D CB 1.178 41.992 40.800 0.024 0.000 1.050 149 D HN 0.202 nan 8.370 nan 0.000 0.524 150 E N 1.463 121.704 120.200 0.069 0.000 2.209 150 E HA -0.167 4.182 4.350 -0.000 0.000 0.196 150 E C 1.000 177.630 176.600 0.050 0.000 0.993 150 E CA 1.165 57.589 56.400 0.039 0.000 0.819 150 E CB 0.469 30.195 29.700 0.042 0.000 0.745 150 E HN 0.388 nan 8.360 nan 0.000 0.477 151 T N -0.046 114.567 114.554 0.098 0.000 2.788 151 T HA -0.130 4.219 4.350 -0.000 0.000 0.268 151 T C 1.811 176.587 174.700 0.128 0.000 1.044 151 T CA 1.177 63.351 62.100 0.124 0.000 1.139 151 T CB -0.084 68.878 68.868 0.156 0.000 0.867 151 T HN 0.044 nan 8.240 nan 0.000 0.454 152 V N 1.341 121.318 119.914 0.105 0.000 2.343 152 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 152 V C 2.349 178.494 176.094 0.086 0.000 1.051 152 V CA 1.417 63.778 62.300 0.102 0.000 1.036 152 V CB -0.603 31.264 31.823 0.073 0.000 0.654 152 V HN 0.497 nan 8.190 nan 0.000 0.451 153 I N -0.026 120.562 120.570 0.031 0.000 2.127 153 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 153 I C 2.593 178.667 176.117 -0.072 0.000 1.075 153 I CA 1.842 63.105 61.300 -0.061 0.000 1.334 153 I CB -0.501 37.377 38.000 -0.204 0.000 1.040 153 I HN 0.383 nan 8.210 nan 0.000 0.405 154 E N 0.345 120.521 120.200 -0.040 0.000 2.077 154 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 154 E C 2.345 178.954 176.600 0.016 0.000 0.989 154 E CA 1.276 57.654 56.400 -0.038 0.000 0.800 154 E CB -0.189 29.499 29.700 -0.020 0.000 0.746 154 E HN 0.274 nan 8.360 nan 0.000 0.452 155 V N 1.238 121.231 119.914 0.132 0.000 2.392 155 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 155 V C 2.190 178.498 176.094 0.358 0.000 1.059 155 V CA 2.000 64.474 62.300 0.290 0.000 1.051 155 V CB -0.274 31.802 31.823 0.421 0.000 0.658 155 V HN 0.228 nan 8.190 nan 0.000 0.455 156 S N -0.810 115.060 115.700 0.284 0.000 2.387 156 S HA -0.145 4.324 4.470 -0.000 0.000 0.226 156 S C 1.915 176.666 174.600 0.252 0.000 1.026 156 S CA 1.040 59.456 58.200 0.358 0.000 0.972 156 S CB -0.203 63.126 63.200 0.216 0.000 0.814 156 S HN 0.579 nan 8.310 nan 0.000 0.477 157 K N 0.569 121.028 120.400 0.098 0.000 2.147 157 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 157 K C 1.600 178.169 176.600 -0.052 0.000 1.049 157 K CA 0.873 57.173 56.287 0.022 0.000 0.936 157 K CB -0.106 32.355 32.500 -0.066 0.000 0.722 157 K HN 0.259 nan 8.250 nan 0.000 0.446 158 I N -0.554 119.927 120.570 -0.148 0.000 2.429 158 I HA -0.145 4.025 4.170 -0.000 0.000 0.247 158 I C 1.581 177.412 176.117 -0.477 0.000 1.099 158 I CA 1.559 62.613 61.300 -0.410 0.000 1.422 158 I CB -0.656 36.910 38.000 -0.723 0.000 1.112 158 I HN 0.092 nan 8.210 nan 0.000 0.430 159 Y N -1.267 118.999 120.300 -0.058 0.000 2.458 159 Y HA 0.185 4.734 4.550 -0.002 0.000 0.254 159 Y C 0.518 176.083 175.900 -0.558 0.000 1.120 159 Y CA -0.215 57.702 58.100 -0.306 0.000 1.282 159 Y CB -0.021 38.202 38.460 -0.395 0.000 1.109 159 Y HN -0.084 nan 8.280 nan 0.000 0.526 160 F N -0.482 119.540 119.950 0.120 0.000 2.564 160 F HA 0.353 4.881 4.527 0.001 0.000 0.329 160 F C 1.032 176.871 175.800 0.064 0.000 1.458 160 F CA -1.016 57.041 58.000 0.095 0.000 1.117 160 F CB 0.459 39.522 39.000 0.106 0.000 1.383 160 F HN -0.232 nan 8.300 nan 0.000 0.571 161 K N -0.128 120.350 120.400 0.131 0.000 2.147 161 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 161 K C 1.363 178.020 176.600 0.095 0.000 1.049 161 K CA 0.978 57.318 56.287 0.089 0.000 0.936 161 K CB 0.042 32.559 32.500 0.029 0.000 0.722 161 K HN 0.271 nan 8.250 nan 0.000 0.446 162 N N 0.635 119.400 118.700 0.107 0.000 2.512 162 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 162 N C 1.409 176.981 175.510 0.102 0.000 1.073 162 N CA 0.865 53.971 53.050 0.093 0.000 0.911 162 N CB 0.168 38.712 38.487 0.095 0.000 0.964 162 N HN 0.277 nan 8.380 nan 0.000 0.447 163 I N -0.770 119.883 120.570 0.137 0.000 3.445 163 I HA -0.030 4.140 4.170 -0.000 0.000 0.288 163 I C 1.346 177.489 176.117 0.043 0.000 1.198 163 I CA 0.409 61.759 61.300 0.085 0.000 1.417 163 I CB 0.088 38.159 38.000 0.118 0.000 1.205 163 I HN -0.015 nan 8.210 nan 0.000 0.448 164 S N 0.497 116.272 115.700 0.125 0.000 2.605 164 S HA -0.035 4.435 4.470 -0.000 0.000 0.217 164 S C 1.896 176.590 174.600 0.157 0.000 0.958 164 S CA 0.048 58.360 58.200 0.188 0.000 0.919 164 S CB -1.075 62.299 63.200 0.290 0.000 0.780 164 S HN 0.603 nan 8.310 nan 0.000 0.507 165 C N 0.427 119.768 119.300 0.068 0.000 2.419 165 C HA 0.235 4.694 4.460 -0.000 0.000 0.283 165 C C 2.637 177.633 174.990 0.009 0.000 1.373 165 C CA 0.185 59.229 59.018 0.044 0.000 1.781 165 C CB -1.838 25.914 27.740 0.020 0.000 1.886 165 C HN 0.550 nan 8.230 nan 0.000 0.520 166 G N -0.873 107.888 108.800 -0.065 0.000 2.471 166 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 166 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 166 G C 1.238 176.066 174.900 -0.121 0.000 1.125 166 G CA 0.609 45.634 45.100 -0.125 0.000 0.775 166 G HN 0.678 nan 8.290 nan 0.000 0.548 167 Y N 0.679 120.968 120.300 -0.019 0.000 2.384 167 Y HA -0.070 4.480 4.550 -0.001 0.000 0.289 167 Y C 2.674 178.562 175.900 -0.020 0.000 1.152 167 Y CA 0.951 59.038 58.100 -0.021 0.000 1.258 167 Y CB 0.270 38.718 38.460 -0.021 0.000 0.979 167 Y HN 0.147 nan 8.280 nan 0.000 0.549 168 E N 0.149 120.416 120.200 0.112 0.000 2.347 168 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 168 E C 0.180 176.799 176.600 0.033 0.000 1.008 168 E CA 0.392 56.828 56.400 0.059 0.000 0.852 168 E CB -0.305 29.417 29.700 0.036 0.000 0.783 168 E HN 0.406 nan 8.360 nan 0.000 0.505 169 D N 1.331 121.743 120.400 0.021 0.000 2.390 169 D HA -0.046 4.594 4.640 -0.000 0.000 0.249 169 D C 1.180 177.492 176.300 0.020 0.000 1.144 169 D CA 0.060 54.066 54.000 0.009 0.000 0.880 169 D CB 0.989 41.785 40.800 -0.008 0.000 1.182 169 D HN 0.044 nan 8.370 nan 0.000 0.451 170 K N 3.262 123.674 120.400 0.019 0.000 2.283 170 K HA -0.091 4.228 4.320 -0.000 0.000 0.202 170 K C 1.367 177.984 176.600 0.029 0.000 1.048 170 K CA 0.812 57.112 56.287 0.022 0.000 0.948 170 K CB 0.135 32.646 32.500 0.018 0.000 0.742 170 K HN 0.261 nan 8.250 nan 0.000 0.458 171 R N 1.035 121.554 120.500 0.032 0.000 2.307 171 R HA 0.105 4.445 4.340 -0.000 0.000 0.199 171 R C -0.180 176.151 176.300 0.053 0.000 1.000 171 R CA 0.033 56.160 56.100 0.045 0.000 1.023 171 R CB 0.177 30.506 30.300 0.048 0.000 0.908 171 R HN -0.017 nan 8.270 nan 0.000 0.473 172 V N 2.936 122.874 119.914 0.039 0.000 2.432 172 V HA 0.077 4.197 4.120 -0.000 0.000 0.271 172 V C -0.236 175.884 176.094 0.043 0.000 1.046 172 V CA -0.414 61.911 62.300 0.041 0.000 0.945 172 V CB 1.002 32.835 31.823 0.017 0.000 0.992 172 V HN 0.239 nan 8.190 nan 0.000 0.471 173 N N 4.194 122.928 118.700 0.057 0.000 2.407 173 N HA 0.446 5.186 4.740 -0.000 0.000 0.277 173 N C -0.895 174.525 175.510 -0.150 0.000 0.995 173 N CA -0.359 52.664 53.050 -0.045 0.000 0.903 173 N CB 2.343 40.880 38.487 0.083 0.000 1.218 173 N HN 0.346 nan 8.380 nan 0.000 0.487 174 V N 3.096 122.817 119.914 -0.322 0.000 2.370 174 V HA 0.474 4.593 4.120 -0.000 0.000 0.283 174 V C -0.590 175.194 176.094 -0.516 0.000 1.023 174 V CA -0.547 61.615 62.300 -0.230 0.000 0.857 174 V CB 0.076 31.860 31.823 -0.066 0.000 0.985 174 V HN 0.422 nan 8.190 nan 0.000 0.443 175 F N 4.909 124.852 119.950 -0.013 0.000 2.449 175 F HA 0.561 5.088 4.527 -0.000 0.000 0.342 175 F C 0.078 175.863 175.800 -0.025 0.000 1.127 175 F CA -0.858 57.145 58.000 0.004 0.000 0.975 175 F CB 1.531 40.533 39.000 0.003 0.000 1.146 175 F HN 0.207 nan 8.300 nan 0.000 0.444 176 I N 3.508 124.158 120.570 0.134 0.000 2.282 176 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 176 I C -0.216 175.967 176.117 0.110 0.000 1.090 176 I CA -0.052 61.296 61.300 0.081 0.000 1.231 176 I CB 0.121 38.156 38.000 0.057 0.000 1.434 176 I HN 0.764 nan 8.210 nan 0.000 0.487 177 E N 3.307 123.552 120.200 0.075 0.000 2.396 177 E HA 0.107 4.457 4.350 -0.000 0.000 0.280 177 E C -1.549 175.067 176.600 0.027 0.000 1.065 177 E CA -0.699 55.758 56.400 0.094 0.000 0.831 177 E CB 2.039 31.859 29.700 0.199 0.000 1.272 177 E HN 0.394 nan 8.360 nan 0.000 0.443 178 D N 1.586 122.006 120.400 0.034 0.000 2.417 178 D HA 0.149 4.789 4.640 -0.000 0.000 0.250 178 D C 0.696 177.042 176.300 0.078 0.000 1.166 178 D CA 0.800 54.808 54.000 0.013 0.000 0.881 178 D CB 1.505 42.322 40.800 0.028 0.000 1.164 178 D HN 0.554 nan 8.370 nan 0.000 0.467 179 A N 3.437 126.293 122.820 0.060 0.000 1.972 179 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 179 A C 2.243 179.976 177.584 0.249 0.000 1.169 179 A CA 1.642 53.765 52.037 0.144 0.000 0.635 179 A CB -0.377 18.700 19.000 0.128 0.000 0.810 179 A HN 0.573 nan 8.150 nan 0.000 0.446 180 S N -0.746 115.077 115.700 0.204 0.000 2.382 180 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 180 S C 2.095 176.778 174.600 0.138 0.000 1.027 180 S CA 1.890 60.216 58.200 0.211 0.000 0.991 180 S CB -0.253 63.014 63.200 0.112 0.000 0.823 180 S HN 0.687 nan 8.310 nan 0.000 0.469 181 K N -0.604 119.869 120.400 0.121 0.000 2.044 181 K HA -0.045 4.274 4.320 -0.000 0.000 0.204 181 K C 1.968 178.629 176.600 0.101 0.000 1.049 181 K CA 1.164 57.507 56.287 0.093 0.000 0.945 181 K CB -0.425 32.129 32.500 0.090 0.000 0.724 181 K HN 0.412 nan 8.250 nan 0.000 0.440 182 F N 1.882 121.828 119.950 -0.006 0.000 2.126 182 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 182 F C 1.718 177.485 175.800 -0.056 0.000 1.096 182 F CA 1.436 59.407 58.000 -0.049 0.000 1.255 182 F CB -0.034 38.926 39.000 -0.067 0.000 0.997 182 F HN -0.015 nan 8.300 nan 0.000 0.479 183 L N -0.139 121.177 121.223 0.155 0.000 2.156 183 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 183 L C 2.258 179.092 176.870 -0.060 0.000 1.095 183 L CA 1.089 55.947 54.840 0.032 0.000 0.770 183 L CB -0.687 41.377 42.059 0.008 0.000 0.914 183 L HN 0.147 nan 8.230 nan 0.000 0.439 184 E N 0.172 120.350 120.200 -0.037 0.000 2.208 184 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 184 E C 1.785 178.331 176.600 -0.090 0.000 1.014 184 E CA 1.340 57.711 56.400 -0.049 0.000 0.819 184 E CB -0.043 29.641 29.700 -0.027 0.000 0.735 184 E HN 0.533 nan 8.360 nan 0.000 0.469 185 N N -0.057 118.551 118.700 -0.154 0.000 2.336 185 N HA -0.036 4.704 4.740 -0.000 0.000 0.177 185 N C 0.530 175.918 175.510 -0.203 0.000 1.018 185 N CA 0.214 53.147 53.050 -0.195 0.000 0.878 185 N CB 0.541 38.856 38.487 -0.287 0.000 0.997 185 N HN 0.002 nan 8.380 nan 0.000 0.433 186 V N 2.044 121.820 119.914 -0.230 0.000 2.546 186 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 186 V C -0.199 175.837 176.094 -0.097 0.000 1.050 186 V CA 0.012 62.209 62.300 -0.172 0.000 0.981 186 V CB 1.247 32.992 31.823 -0.131 0.000 0.990 186 V HN 0.279 nan 8.190 nan 0.000 0.474 187 T N 2.327 116.819 114.554 -0.102 0.000 2.916 187 T HA 0.431 4.780 4.350 -0.000 0.000 0.298 187 T C 0.010 174.647 174.700 -0.105 0.000 1.031 187 T CA -0.086 61.964 62.100 -0.084 0.000 0.993 187 T CB 1.105 69.930 68.868 -0.073 0.000 1.045 187 T HN 1.475 nan 8.240 nan 0.000 0.454 188 N N 1.007 119.645 118.700 -0.103 0.000 2.740 188 N HA -0.173 4.566 4.740 -0.000 0.000 0.248 188 N C 0.449 175.868 175.510 -0.152 0.000 1.062 188 N CA 1.554 54.533 53.050 -0.119 0.000 0.704 188 N CB -1.270 37.156 38.487 -0.102 0.000 0.968 188 N HN 0.827 nan 8.380 nan 0.000 0.547 189 T N -1.492 112.941 114.554 -0.201 0.000 3.138 189 T HA 0.186 4.536 4.350 -0.000 0.000 0.245 189 T C -0.084 174.361 174.700 -0.426 0.000 0.982 189 T CA 0.346 62.212 62.100 -0.390 0.000 1.134 189 T CB 0.085 68.558 68.868 -0.658 0.000 1.032 189 T HN 0.210 nan 8.240 nan 0.000 0.442 190 Y N 2.555 122.839 120.300 -0.027 0.000 2.308 190 Y HA 0.329 4.879 4.550 -0.000 0.000 0.329 190 Y C 1.193 177.085 175.900 -0.013 0.000 1.111 190 Y CA -1.162 56.934 58.100 -0.007 0.000 1.179 190 Y CB 0.623 39.087 38.460 0.007 0.000 1.201 190 Y HN 0.108 nan 8.280 nan 0.000 0.483 191 D N 1.243 121.738 120.400 0.159 0.000 2.194 191 D HA 0.017 4.657 4.640 -0.000 0.000 0.204 191 D C -0.319 176.074 176.300 0.156 0.000 0.964 191 D CA 1.196 55.264 54.000 0.113 0.000 0.846 191 D CB 0.528 41.383 40.800 0.091 0.000 0.962 191 D HN 0.161 nan 8.370 nan 0.000 0.490 192 V N 1.264 121.274 119.914 0.158 0.000 2.808 192 V HA 0.361 4.480 4.120 -0.000 0.000 0.308 192 V C -0.560 175.563 176.094 0.048 0.000 1.099 192 V CA -0.715 61.655 62.300 0.117 0.000 0.920 192 V CB 2.931 34.784 31.823 0.051 0.000 1.014 192 V HN -0.115 nan 8.190 nan 0.000 0.425 193 I N 5.049 125.629 120.570 0.016 0.000 2.436 193 I HA 0.541 4.710 4.170 -0.000 0.000 0.289 193 I C -0.870 175.216 176.117 -0.052 0.000 1.010 193 I CA -0.444 60.812 61.300 -0.074 0.000 1.098 193 I CB 2.021 39.969 38.000 -0.087 0.000 1.266 193 I HN 0.429 nan 8.210 nan 0.000 0.434 194 I N 6.782 127.305 120.570 -0.078 0.000 2.355 194 I HA 0.284 4.453 4.170 -0.000 0.000 0.288 194 I C -0.488 175.611 176.117 -0.030 0.000 0.999 194 I CA -0.799 60.465 61.300 -0.059 0.000 1.163 194 I CB 1.782 39.727 38.000 -0.092 0.000 1.316 194 I HN 0.176 nan 8.210 nan 0.000 0.454 195 V N 5.045 124.970 119.914 0.019 0.000 2.320 195 V HA 0.142 4.262 4.120 -0.000 0.000 0.265 195 V C -0.069 176.073 176.094 0.079 0.000 1.048 195 V CA -0.212 62.129 62.300 0.069 0.000 0.865 195 V CB 0.977 32.886 31.823 0.144 0.000 1.043 195 V HN 0.633 nan 8.190 nan 0.000 0.474 196 D N 3.520 123.966 120.400 0.076 0.000 2.772 196 D HA 0.215 4.855 4.640 -0.000 0.000 0.273 196 D C 0.264 176.622 176.300 0.098 0.000 1.233 196 D CA 0.216 54.300 54.000 0.141 0.000 0.984 196 D CB 0.774 41.669 40.800 0.158 0.000 1.000 196 D HN 0.517 nan 8.370 nan 0.000 0.514 197 S N 0.525 116.262 115.700 0.062 0.000 2.690 197 S HA 0.674 5.144 4.470 -0.000 0.000 0.291 197 S C 0.563 175.162 174.600 -0.002 0.000 1.138 197 S CA -0.523 57.685 58.200 0.014 0.000 1.013 197 S CB 0.999 64.181 63.200 -0.030 0.000 1.053 197 S HN 0.288 nan 8.310 nan 0.000 0.539 198 S N 2.233 117.927 115.700 -0.011 0.000 2.546 198 S HA 0.350 4.819 4.470 -0.000 0.000 0.265 198 S C -0.607 173.994 174.600 0.001 0.000 1.190 198 S CA -0.712 57.480 58.200 -0.013 0.000 1.014 198 S CB -0.482 62.724 63.200 0.010 0.000 1.087 198 S HN 0.783 nan 8.310 nan 0.000 0.525 199 D N 2.478 122.894 120.400 0.027 0.000 2.399 199 D HA 0.244 4.884 4.640 -0.000 0.000 0.241 199 D C -1.862 174.480 176.300 0.070 0.000 1.133 199 D CA -1.534 52.502 54.000 0.060 0.000 0.890 199 D CB -0.017 40.847 40.800 0.107 0.000 1.201 199 D HN 0.221 nan 8.370 nan 0.000 0.432 200 P HA 0.015 nan 4.420 nan 0.000 0.250 200 P C -0.236 177.163 177.300 0.165 0.000 1.239 200 P CA 0.566 63.774 63.100 0.180 0.000 0.756 200 P CB -0.268 31.477 31.700 0.074 0.000 1.013 201 I N -4.470 116.151 120.570 0.085 0.000 2.433 201 I HA 0.815 4.985 4.170 -0.000 0.000 0.292 201 I C 0.391 176.548 176.117 0.067 0.000 1.001 201 I CA -0.820 60.524 61.300 0.073 0.000 1.119 201 I CB 1.873 39.890 38.000 0.029 0.000 1.289 201 I HN 0.060 nan 8.210 nan 0.000 0.438 202 G N 5.746 114.590 108.800 0.072 0.000 2.396 202 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.254 202 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.254 202 G C -2.637 172.305 174.900 0.070 0.000 1.248 202 G CA -0.321 44.823 45.100 0.074 0.000 1.033 202 G HN 0.453 nan 8.290 nan 0.000 0.502 203 P HA 0.107 nan 4.420 nan 0.000 0.221 203 P C 1.732 179.015 177.300 -0.028 0.000 1.145 203 P CA 2.376 65.493 63.100 0.028 0.000 0.795 203 P CB -0.048 31.627 31.700 -0.041 0.000 0.775 204 A N 0.363 123.171 122.820 -0.019 0.000 2.238 204 A HA -0.091 4.229 4.320 -0.000 0.000 0.208 204 A C 2.002 179.560 177.584 -0.044 0.000 1.177 204 A CA 0.509 52.514 52.037 -0.053 0.000 0.804 204 A CB -1.023 17.962 19.000 -0.024 0.000 0.823 204 A HN 0.372 nan 8.150 nan 0.000 0.482 205 E N 0.113 120.314 120.200 0.001 0.000 2.268 205 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 205 E C 1.299 177.660 176.600 -0.398 0.000 0.995 205 E CA 1.432 57.833 56.400 0.003 0.000 0.836 205 E CB -0.794 28.989 29.700 0.139 0.000 0.763 205 E HN 0.501 nan 8.360 nan 0.000 0.491 206 T N -1.326 113.060 114.554 -0.280 0.000 3.252 206 T HA 0.173 4.522 4.350 -0.000 0.000 0.250 206 T C 1.335 175.795 174.700 -0.400 0.000 1.123 206 T CA 0.014 61.931 62.100 -0.305 0.000 1.006 206 T CB -0.114 68.666 68.868 -0.146 0.000 0.992 206 T HN 0.223 nan 8.240 nan 0.000 0.547 207 L N -0.837 120.059 121.223 -0.546 0.000 2.803 207 L HA 0.352 4.692 4.340 -0.000 0.000 0.246 207 L C 1.838 178.387 176.870 -0.536 0.000 1.100 207 L CA -0.050 54.276 54.840 -0.856 0.000 0.919 207 L CB -0.175 41.325 42.059 -0.931 0.000 1.285 207 L HN 0.365 nan 8.230 nan 0.000 0.522 208 F N 0.900 120.770 119.950 -0.134 0.000 2.502 208 F HA 0.085 4.612 4.527 -0.001 0.000 0.298 208 F C 1.259 177.168 175.800 0.182 0.000 1.111 208 F CA -0.579 57.453 58.000 0.053 0.000 1.445 208 F CB -0.737 38.291 39.000 0.048 0.000 1.081 208 F HN 0.090 nan 8.300 nan 0.000 0.558 209 N N 1.621 120.375 118.700 0.091 0.000 2.381 209 N HA -0.040 4.700 4.740 -0.000 0.000 0.254 209 N C 0.850 176.408 175.510 0.080 0.000 1.264 209 N CA 0.005 53.113 53.050 0.096 0.000 0.942 209 N CB 0.709 39.139 38.487 -0.094 0.000 1.190 209 N HN 0.232 nan 8.380 nan 0.000 0.495 210 Q N 0.489 120.123 119.800 -0.277 0.000 2.167 210 Q HA -0.207 4.132 4.340 -0.000 0.000 0.202 210 Q C 1.459 177.460 176.000 0.003 0.000 0.970 210 Q CA 1.833 57.430 55.803 -0.342 0.000 0.855 210 Q CB -0.374 27.988 28.738 -0.627 0.000 0.911 210 Q HN 0.807 nan 8.270 nan 0.000 0.438 211 N N -0.828 117.882 118.700 0.017 0.000 2.244 211 N HA -0.153 4.586 4.740 -0.000 0.000 0.183 211 N C 1.271 176.850 175.510 0.116 0.000 1.016 211 N CA 1.071 54.151 53.050 0.050 0.000 0.866 211 N CB -0.415 38.085 38.487 0.020 0.000 0.980 211 N HN 0.347 nan 8.380 nan 0.000 0.430 212 F N 0.103 120.062 119.950 0.015 0.000 2.134 212 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 212 F C 1.346 177.117 175.800 -0.049 0.000 1.097 212 F CA 1.412 59.392 58.000 -0.034 0.000 1.264 212 F CB -0.510 38.447 39.000 -0.071 0.000 1.001 212 F HN 0.089 nan 8.300 nan 0.000 0.479 213 Y N 0.598 120.971 120.300 0.122 0.000 2.373 213 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 213 Y C 2.277 178.241 175.900 0.107 0.000 1.129 213 Y CA 1.417 59.606 58.100 0.149 0.000 1.226 213 Y CB -0.632 38.015 38.460 0.312 0.000 1.000 213 Y HN 0.179 nan 8.280 nan 0.000 0.549 214 E N 0.246 120.527 120.200 0.136 0.000 2.077 214 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 214 E C 1.952 178.570 176.600 0.029 0.000 0.989 214 E CA 1.271 57.698 56.400 0.045 0.000 0.800 214 E CB -0.132 29.569 29.700 0.000 0.000 0.746 214 E HN 0.435 nan 8.360 nan 0.000 0.452 215 K N 0.558 120.925 120.400 -0.055 0.000 2.026 215 K HA -0.138 4.181 4.320 -0.000 0.000 0.208 215 K C 2.181 178.695 176.600 -0.143 0.000 1.048 215 K CA 1.047 57.264 56.287 -0.117 0.000 0.929 215 K CB -0.099 32.286 32.500 -0.191 0.000 0.713 215 K HN 0.068 nan 8.250 nan 0.000 0.439 216 I N 0.539 120.955 120.570 -0.257 0.000 2.118 216 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 216 I C 2.337 178.502 176.117 0.080 0.000 1.070 216 I CA 1.671 62.883 61.300 -0.146 0.000 1.327 216 I CB -1.093 36.802 38.000 -0.176 0.000 1.034 216 I HN 0.205 nan 8.210 nan 0.000 0.405 217 Y N 2.552 122.864 120.300 0.020 0.000 2.114 217 Y HA -0.302 4.247 4.550 -0.000 0.000 0.282 217 Y C 2.506 178.343 175.900 -0.106 0.000 1.165 217 Y CA 2.101 60.114 58.100 -0.146 0.000 1.148 217 Y CB -0.296 37.912 38.460 -0.420 0.000 0.972 217 Y HN 0.246 nan 8.280 nan 0.000 0.504 218 N N 0.110 118.843 118.700 0.055 0.000 2.270 218 N HA -0.101 4.638 4.740 -0.000 0.000 0.181 218 N C 1.843 177.315 175.510 -0.063 0.000 1.016 218 N CA 1.225 54.272 53.050 -0.006 0.000 0.870 218 N CB -0.584 37.923 38.487 0.034 0.000 0.979 218 N HN 0.511 nan 8.380 nan 0.000 0.431 219 A N 0.863 123.664 122.820 -0.032 0.000 2.066 219 A HA 0.074 4.393 4.320 -0.000 0.000 0.218 219 A C 1.136 178.753 177.584 0.054 0.000 1.157 219 A CA 0.266 52.320 52.037 0.027 0.000 0.670 219 A CB -0.292 18.760 19.000 0.087 0.000 0.804 219 A HN 0.153 nan 8.150 nan 0.000 0.453 220 L N 0.668 121.882 121.223 -0.015 0.000 2.436 220 L HA 0.143 4.483 4.340 -0.000 0.000 0.265 220 L C 0.460 177.255 176.870 -0.124 0.000 1.168 220 L CA -0.727 54.093 54.840 -0.034 0.000 0.815 220 L CB 0.448 42.473 42.059 -0.057 0.000 1.109 220 L HN 0.141 nan 8.230 nan 0.000 0.462 221 K N 2.476 122.818 120.400 -0.097 0.000 2.344 221 K HA 0.021 4.341 4.320 -0.000 0.000 0.260 221 K C -1.544 174.952 176.600 -0.175 0.000 0.988 221 K CA -1.202 55.012 56.287 -0.121 0.000 0.909 221 K CB 0.182 32.632 32.500 -0.083 0.000 0.968 221 K HN 0.261 nan 8.250 nan 0.000 0.505 222 P HA -0.150 nan 4.420 nan 0.000 0.218 222 P C 0.287 177.484 177.300 -0.171 0.000 1.146 222 P CA 1.427 64.428 63.100 -0.166 0.000 0.813 222 P CB 0.145 31.782 31.700 -0.104 0.000 0.778 223 N N -1.956 116.645 118.700 -0.166 0.000 2.234 223 N HA 0.150 4.890 4.740 -0.000 0.000 0.227 223 N C 0.637 175.915 175.510 -0.386 0.000 1.151 223 N CA -0.228 52.693 53.050 -0.216 0.000 0.865 223 N CB -0.546 37.868 38.487 -0.122 0.000 1.066 223 N HN -0.097 nan 8.380 nan 0.000 0.515 224 G N -0.340 108.274 108.800 -0.311 0.000 2.572 224 G HA2 0.427 4.386 3.960 -0.000 0.000 0.261 224 G HA3 0.427 4.386 3.960 -0.000 0.000 0.261 224 G C -1.263 173.399 174.900 -0.396 0.000 1.197 224 G CA -0.284 44.657 45.100 -0.266 0.000 0.870 224 G HN 0.184 nan 8.290 nan 0.000 0.548 225 Y N -1.399 118.937 120.300 0.061 0.000 2.485 225 Y HA 0.530 5.080 4.550 -0.000 0.000 0.345 225 Y C 0.181 176.090 175.900 0.016 0.000 0.998 225 Y CA -0.911 57.215 58.100 0.044 0.000 1.059 225 Y CB 2.243 40.714 38.460 0.018 0.000 1.234 225 Y HN 0.617 nan 8.280 nan 0.000 0.461 226 C N 4.179 123.548 119.300 0.115 0.000 2.498 226 C HA 0.905 5.364 4.460 -0.000 0.000 0.316 226 C C -0.830 174.171 174.990 0.019 0.000 1.209 226 C CA -0.560 58.478 59.018 0.034 0.000 1.518 226 C CB -0.291 27.439 27.740 -0.016 0.000 2.147 226 C HN 0.744 nan 8.230 nan 0.000 0.483 227 V N 3.468 123.394 119.914 0.020 0.000 2.628 227 V HA 1.010 5.129 4.120 -0.000 0.000 0.306 227 V C -0.157 175.959 176.094 0.036 0.000 1.045 227 V CA -0.272 62.036 62.300 0.012 0.000 0.905 227 V CB 1.277 33.079 31.823 -0.035 0.000 0.997 227 V HN 1.463 nan 8.190 nan 0.000 0.436 228 A N 3.161 126.026 122.820 0.074 0.000 2.455 228 A HA 0.623 4.943 4.320 -0.000 0.000 0.300 228 A C -0.419 177.229 177.584 0.107 0.000 1.040 228 A CA -0.741 51.375 52.037 0.131 0.000 0.697 228 A CB 1.759 20.925 19.000 0.276 0.000 1.265 228 A HN 1.030 nan 8.150 nan 0.000 0.407 229 Q N 0.379 120.251 119.800 0.121 0.000 2.304 229 Q HA 0.185 4.525 4.340 -0.000 0.000 0.301 229 Q C -0.742 175.325 176.000 0.113 0.000 1.063 229 Q CA 0.661 56.541 55.803 0.128 0.000 0.947 229 Q CB 0.545 29.371 28.738 0.147 0.000 1.201 229 Q HN 0.858 nan 8.270 nan 0.000 0.389 230 C N 6.767 126.123 119.300 0.094 0.000 3.432 230 C HA 0.231 4.691 4.460 -0.000 0.000 0.242 230 C C -1.404 173.708 174.990 0.204 0.000 1.152 230 C CA -0.374 58.740 59.018 0.161 0.000 1.242 230 C CB -0.943 26.940 27.740 0.238 0.000 1.802 230 C HN 1.030 nan 8.230 nan 0.000 0.577 231 E N 0.850 121.127 120.200 0.128 0.000 9.129 231 E HA -0.175 4.175 4.350 -0.000 0.000 0.468 231 E C -0.417 176.282 176.600 0.166 0.000 1.365 231 E CA 0.839 57.331 56.400 0.153 0.000 2.372 231 E CB -0.832 28.975 29.700 0.179 0.000 1.025 231 E HN 0.721 nan 8.360 nan 0.000 0.292 232 S N 0.156 115.951 115.700 0.159 0.000 2.442 232 S HA 0.385 4.855 4.470 -0.000 0.000 0.297 232 S C 1.434 176.120 174.600 0.143 0.000 1.131 232 S CA -0.168 58.122 58.200 0.151 0.000 1.092 232 S CB 0.384 63.656 63.200 0.120 0.000 0.998 232 S HN 0.469 nan 8.310 nan 0.000 0.478 233 L N 3.308 124.585 121.223 0.091 0.000 2.450 233 L HA 0.211 4.550 4.340 -0.000 0.000 0.224 233 L C 1.405 178.254 176.870 -0.036 0.000 1.149 233 L CA 1.153 55.964 54.840 -0.048 0.000 0.816 233 L CB -0.818 41.114 42.059 -0.212 0.000 0.932 233 L HN 0.702 nan 8.230 nan 0.000 0.449 234 W N 0.355 121.736 121.300 0.136 0.000 3.003 234 W HA 0.268 4.928 4.660 -0.001 0.000 0.257 234 W C 1.907 178.412 176.519 -0.022 0.000 1.308 234 W CA 0.426 57.816 57.345 0.076 0.000 1.529 234 W CB 0.205 29.684 29.460 0.032 0.000 1.115 234 W HN 0.303 nan 8.180 nan 0.000 0.659 235 I N -5.137 115.505 120.570 0.120 0.000 4.706 235 I HA 0.274 4.444 4.170 -0.000 0.000 0.321 235 I C -0.064 175.858 176.117 -0.325 0.000 1.249 235 I CA 0.004 61.232 61.300 -0.120 0.000 1.321 235 I CB 0.231 38.116 38.000 -0.191 0.000 1.342 235 I HN -0.220 nan 8.210 nan 0.000 0.463 236 H N 1.238 120.360 119.070 0.086 0.000 2.379 236 H HA 0.430 4.986 4.556 -0.001 0.000 0.229 236 H C 0.773 176.098 175.328 -0.005 0.000 1.423 236 H CA -0.312 55.762 56.048 0.043 0.000 1.375 236 H CB 1.255 31.045 29.762 0.047 0.000 1.592 236 H HN -0.086 nan 8.280 nan 0.000 0.507 237 V N 0.322 120.280 119.914 0.074 0.000 2.407 237 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 237 V C 2.481 178.560 176.094 -0.025 0.000 1.055 237 V CA 2.239 64.538 62.300 -0.001 0.000 1.049 237 V CB -0.459 31.382 31.823 0.030 0.000 0.662 237 V HN 0.853 nan 8.190 nan 0.000 0.455 238 G N -0.123 108.685 108.800 0.013 0.000 2.418 238 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 238 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 238 G C 1.692 176.560 174.900 -0.053 0.000 1.158 238 G CA 1.556 46.646 45.100 -0.018 0.000 0.771 238 G HN 0.467 nan 8.290 nan 0.000 0.545 239 T N 1.496 116.033 114.554 -0.027 0.000 2.708 239 T HA -0.084 4.265 4.350 -0.000 0.000 0.266 239 T C 2.392 177.041 174.700 -0.085 0.000 1.037 239 T CA 1.145 63.204 62.100 -0.068 0.000 1.146 239 T CB -0.195 68.628 68.868 -0.074 0.000 0.865 239 T HN 0.265 nan 8.240 nan 0.000 0.435 240 I N 0.878 121.399 120.570 -0.081 0.000 2.163 240 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 240 I C 2.532 178.536 176.117 -0.188 0.000 1.085 240 I CA 1.514 62.718 61.300 -0.159 0.000 1.347 240 I CB -0.351 37.451 38.000 -0.329 0.000 1.044 240 I HN 0.218 nan 8.210 nan 0.000 0.408 241 K N 0.540 120.836 120.400 -0.174 0.000 2.063 241 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 241 K C 1.957 178.434 176.600 -0.206 0.000 1.048 241 K CA 1.560 57.748 56.287 -0.165 0.000 0.928 241 K CB -0.288 32.135 32.500 -0.128 0.000 0.713 241 K HN 0.262 nan 8.250 nan 0.000 0.442 242 N N 0.489 119.044 118.700 -0.242 0.000 2.084 242 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 242 N C 1.707 176.837 175.510 -0.633 0.000 1.030 242 N CA 1.283 54.073 53.050 -0.433 0.000 0.849 242 N CB -0.124 38.136 38.487 -0.377 0.000 1.012 242 N HN 0.114 nan 8.380 nan 0.000 0.423 243 M N 0.596 119.986 119.600 -0.351 0.000 2.086 243 M HA -0.033 4.447 4.480 -0.000 0.000 0.261 243 M C 2.196 178.388 176.300 -0.179 0.000 1.067 243 M CA 0.977 56.150 55.300 -0.212 0.000 1.116 243 M CB -0.999 31.569 32.600 -0.053 0.000 1.348 243 M HN 0.109 nan 8.290 nan 0.000 0.407 244 I N -0.257 120.229 120.570 -0.140 0.000 2.226 244 I HA -0.214 3.955 4.170 -0.000 0.000 0.245 244 I C 2.591 178.664 176.117 -0.074 0.000 1.100 244 I CA 1.335 62.587 61.300 -0.079 0.000 1.374 244 I CB -1.116 36.841 38.000 -0.072 0.000 1.057 244 I HN 0.329 nan 8.210 nan 0.000 0.413 245 G N 0.613 109.326 108.800 -0.145 0.000 2.514 245 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.217 245 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.217 245 G C 1.415 176.308 174.900 -0.011 0.000 1.198 245 G CA 0.920 45.951 45.100 -0.115 0.000 0.780 245 G HN 0.210 nan 8.290 nan 0.000 0.565 246 Y N 1.372 121.658 120.300 -0.023 0.000 2.053 246 Y HA -0.076 4.474 4.550 -0.001 0.000 0.277 246 Y C 3.246 179.151 175.900 0.008 0.000 1.159 246 Y CA 0.533 58.624 58.100 -0.014 0.000 1.125 246 Y CB -1.294 37.140 38.460 -0.042 0.000 0.969 246 Y HN 0.274 nan 8.280 nan 0.000 0.492 247 A N 0.107 123.015 122.820 0.147 0.000 1.940 247 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 247 A C 2.192 179.949 177.584 0.288 0.000 1.176 247 A CA 1.906 54.070 52.037 0.211 0.000 0.631 247 A CB -0.665 18.355 19.000 0.034 0.000 0.814 247 A HN 0.475 nan 8.150 nan 0.000 0.446 248 K N -0.274 120.223 120.400 0.161 0.000 2.283 248 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 248 K C 1.815 178.475 176.600 0.099 0.000 1.048 248 K CA 1.178 57.544 56.287 0.133 0.000 0.948 248 K CB -0.079 32.465 32.500 0.074 0.000 0.742 248 K HN 0.448 nan 8.250 nan 0.000 0.458 249 K N 0.367 120.821 120.400 0.089 0.000 2.148 249 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 249 K C 1.761 178.331 176.600 -0.051 0.000 1.050 249 K CA 0.984 57.288 56.287 0.030 0.000 0.942 249 K CB 0.119 32.646 32.500 0.044 0.000 0.724 249 K HN 0.108 nan 8.250 nan 0.000 0.446 250 L N -1.225 119.968 121.223 -0.050 0.000 2.349 250 L HA 0.167 4.507 4.340 -0.000 0.000 0.200 250 L C 0.398 177.074 176.870 -0.323 0.000 1.064 250 L CA -0.024 54.604 54.840 -0.354 0.000 0.821 250 L CB 0.128 41.917 42.059 -0.450 0.000 1.027 250 L HN -0.084 nan 8.230 nan 0.000 0.476 251 F N 0.149 120.145 119.950 0.077 0.000 2.399 251 F HA 0.243 4.770 4.527 -0.000 0.000 0.334 251 F C 1.388 177.254 175.800 0.110 0.000 1.097 251 F CA -0.362 57.740 58.000 0.171 0.000 1.076 251 F CB 1.247 40.364 39.000 0.195 0.000 1.162 251 F HN -0.239 nan 8.300 nan 0.000 0.495 252 K N 1.078 121.651 120.400 0.288 0.000 2.057 252 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 252 K C 0.232 176.931 176.600 0.164 0.000 1.049 252 K CA 1.464 57.857 56.287 0.176 0.000 0.931 252 K CB 0.141 32.723 32.500 0.138 0.000 0.714 252 K HN 0.460 nan 8.250 nan 0.000 0.440 253 K N 0.107 120.626 120.400 0.197 0.000 2.443 253 K HA 0.311 4.630 4.320 -0.000 0.000 0.252 253 K C -1.867 174.822 176.600 0.149 0.000 0.933 253 K CA -0.632 55.743 56.287 0.147 0.000 0.792 253 K CB 2.174 34.744 32.500 0.118 0.000 1.185 253 K HN -0.227 nan 8.250 nan 0.000 0.425 254 V N 3.669 123.654 119.914 0.118 0.000 2.525 254 V HA 0.432 4.551 4.120 -0.000 0.000 0.299 254 V C -0.929 175.235 176.094 0.116 0.000 1.034 254 V CA -0.709 61.651 62.300 0.100 0.000 0.863 254 V CB 1.679 33.556 31.823 0.091 0.000 0.999 254 V HN 0.869 nan 8.190 nan 0.000 0.423 255 E N 2.729 123.025 120.200 0.161 0.000 2.410 255 E HA 0.639 4.989 4.350 -0.000 0.000 0.269 255 E C -1.917 174.877 176.600 0.324 0.000 0.937 255 E CA -0.879 55.669 56.400 0.248 0.000 0.793 255 E CB 3.134 32.992 29.700 0.263 0.000 1.314 255 E HN 0.623 nan 8.360 nan 0.000 0.447 256 Y N 0.368 120.776 120.300 0.179 0.000 2.421 256 Y HA 0.658 5.208 4.550 -0.000 0.000 0.339 256 Y C -1.520 174.288 175.900 -0.154 0.000 0.996 256 Y CA -0.619 57.490 58.100 0.014 0.000 1.046 256 Y CB 1.500 39.944 38.460 -0.028 0.000 1.226 256 Y HN 0.635 nan 8.280 nan 0.000 0.445 257 A N 4.600 126.920 122.820 -0.833 0.000 2.380 257 A HA 0.647 4.967 4.320 -0.000 0.000 0.315 257 A C -1.531 175.602 177.584 -0.751 0.000 1.101 257 A CA -0.873 50.587 52.037 -0.962 0.000 0.771 257 A CB 1.381 19.479 19.000 -1.504 0.000 1.287 257 A HN 0.752 nan 8.150 nan 0.000 0.436 258 N N 0.125 118.567 118.700 -0.430 0.000 2.314 258 N HA 0.682 5.421 4.740 -0.000 0.000 0.304 258 N C -1.311 174.117 175.510 -0.137 0.000 1.073 258 N CA -0.361 52.549 53.050 -0.233 0.000 0.822 258 N CB 0.955 39.396 38.487 -0.077 0.000 1.280 258 N HN 0.520 nan 8.380 nan 0.000 0.489 259 I N 0.840 121.359 120.570 -0.085 0.000 2.433 259 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 259 I C 0.008 176.133 176.117 0.014 0.000 1.001 259 I CA -0.955 60.314 61.300 -0.051 0.000 1.119 259 I CB 1.928 39.846 38.000 -0.136 0.000 1.289 259 I HN 0.406 nan 8.210 nan 0.000 0.438 260 S N 7.289 123.054 115.700 0.109 0.000 2.448 260 S HA 0.536 5.005 4.470 -0.000 0.000 0.279 260 S C -0.587 174.008 174.600 -0.009 0.000 1.195 260 S CA -0.234 58.029 58.200 0.105 0.000 1.051 260 S CB 0.004 63.328 63.200 0.206 0.000 0.948 260 S HN 0.516 nan 8.310 nan 0.000 0.493 261 I N 7.662 128.181 120.570 -0.084 0.000 2.590 261 I HA 0.400 4.570 4.170 -0.000 0.000 0.283 261 I C -2.132 173.845 176.117 -0.232 0.000 1.154 261 I CA -2.060 59.107 61.300 -0.222 0.000 1.067 261 I CB 2.256 40.028 38.000 -0.380 0.000 1.243 261 I HN 0.451 nan 8.210 nan 0.000 0.451 262 P HA -0.087 nan 4.420 nan 0.000 0.223 262 P C 1.046 178.080 177.300 -0.444 0.000 1.151 262 P CA 1.354 64.329 63.100 -0.210 0.000 0.787 262 P CB -0.131 31.562 31.700 -0.012 0.000 0.788 263 T N -5.854 108.463 114.554 -0.396 0.000 3.107 263 T HA 0.066 4.416 4.350 -0.000 0.000 0.249 263 T C 0.472 175.001 174.700 -0.285 0.000 1.096 263 T CA -0.119 61.732 62.100 -0.415 0.000 1.012 263 T CB -0.590 68.172 68.868 -0.177 0.000 0.977 263 T HN -0.149 nan 8.240 nan 0.000 0.527 264 Y N 1.877 121.961 120.300 -0.359 0.000 2.376 264 Y HA 0.507 5.057 4.550 -0.000 0.000 0.325 264 Y C -2.454 173.164 175.900 -0.470 0.000 1.199 264 Y CA -3.881 53.996 58.100 -0.372 0.000 1.206 264 Y CB 0.445 38.713 38.460 -0.320 0.000 1.229 264 Y HN -0.043 nan 8.280 nan 0.000 0.480 265 P HA 0.039 nan 4.420 nan 0.000 0.262 265 P C -0.082 177.010 177.300 -0.347 0.000 1.182 265 P CA 0.675 63.388 63.100 -0.645 0.000 0.761 265 P CB 0.251 31.153 31.700 -1.331 0.000 0.795 266 C N 2.184 121.316 119.300 -0.281 0.000 4.933 266 C HA -0.113 4.347 4.460 -0.000 0.000 0.249 266 C C 1.608 176.521 174.990 -0.129 0.000 1.406 266 C CA 0.917 59.838 59.018 -0.162 0.000 1.505 266 C CB -2.497 25.240 27.740 -0.005 0.000 1.870 266 C HN 1.004 nan 8.230 nan 0.000 0.651 267 G N -0.707 107.984 108.800 -0.181 0.000 2.153 267 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.252 267 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.252 267 G C 0.168 175.046 174.900 -0.037 0.000 0.994 267 G CA 0.825 45.836 45.100 -0.149 0.000 0.698 267 G HN 2.368 nan 8.290 nan 0.000 0.521 268 C N -1.712 117.603 119.300 0.025 0.000 3.288 268 C HA 0.911 5.371 4.460 -0.000 0.000 0.318 268 C C -0.504 174.535 174.990 0.081 0.000 1.356 268 C CA -1.337 57.725 59.018 0.073 0.000 1.359 268 C CB 1.970 29.794 27.740 0.141 0.000 1.688 268 C HN 1.093 nan 8.230 nan 0.000 0.467 269 I N 0.555 121.168 120.570 0.072 0.000 2.827 269 I HA 0.701 4.870 4.170 -0.000 0.000 0.298 269 I C 0.136 176.245 176.117 -0.013 0.000 1.235 269 I CA -0.018 61.313 61.300 0.051 0.000 1.021 269 I CB 2.254 40.294 38.000 0.066 0.000 1.259 269 I HN 1.221 nan 8.210 nan 0.000 0.427 270 G N 5.994 114.767 108.800 -0.045 0.000 2.461 270 G HA2 0.705 4.665 3.960 -0.000 0.000 0.329 270 G HA3 0.705 4.665 3.960 -0.000 0.000 0.329 270 G C -1.106 173.574 174.900 -0.367 0.000 1.170 270 G CA -0.607 44.273 45.100 -0.366 0.000 0.935 270 G HN 0.522 nan 8.290 nan 0.000 0.492 271 I N 0.671 120.870 120.570 -0.618 0.000 2.389 271 I HA 0.230 4.399 4.170 -0.000 0.000 0.288 271 I C -0.714 175.205 176.117 -0.330 0.000 0.999 271 I CA -0.774 60.316 61.300 -0.350 0.000 1.129 271 I CB 1.991 39.804 38.000 -0.311 0.000 1.288 271 I HN 0.204 nan 8.210 nan 0.000 0.444 272 L N 7.342 128.531 121.223 -0.057 0.000 2.313 272 L HA 0.347 4.687 4.340 -0.000 0.000 0.282 272 L C -0.671 176.232 176.870 0.054 0.000 1.092 272 L CA 0.352 55.240 54.840 0.080 0.000 0.831 272 L CB 0.383 42.534 42.059 0.155 0.000 1.159 272 L HN 0.676 nan 8.230 nan 0.000 0.442 273 C N 4.703 124.052 119.300 0.081 0.000 2.281 273 C HA 0.526 4.986 4.460 -0.000 0.000 0.323 273 C C -0.213 174.800 174.990 0.039 0.000 1.270 273 C CA -0.990 58.084 59.018 0.092 0.000 1.559 273 C CB -0.242 27.637 27.740 0.233 0.000 2.239 273 C HN 0.857 nan 8.230 nan 0.000 0.488 274 C N 3.057 122.311 119.300 -0.078 0.000 2.345 274 C HA 0.738 5.198 4.460 -0.000 0.000 0.323 274 C C 0.322 175.257 174.990 -0.092 0.000 1.276 274 C CA -0.265 58.553 59.018 -0.332 0.000 1.543 274 C CB 0.376 27.420 27.740 -1.161 0.000 2.211 274 C HN 0.944 nan 8.230 nan 0.000 0.493 275 S N 1.758 117.533 115.700 0.126 0.000 2.500 275 S HA 0.351 4.821 4.470 -0.000 0.000 0.301 275 S C 0.573 175.348 174.600 0.292 0.000 1.092 275 S CA -0.701 57.636 58.200 0.228 0.000 1.030 275 S CB 1.625 65.005 63.200 0.300 0.000 1.031 275 S HN 0.704 nan 8.310 nan 0.000 0.483 276 K N 1.027 121.494 120.400 0.111 0.000 2.365 276 K HA 0.030 4.349 4.320 -0.000 0.000 0.197 276 K C 0.976 177.595 176.600 0.031 0.000 1.042 276 K CA 0.573 56.921 56.287 0.102 0.000 0.987 276 K CB 0.079 32.526 32.500 -0.087 0.000 0.779 276 K HN 0.799 nan 8.250 nan 0.000 0.484 277 T N -0.396 114.147 114.554 -0.019 0.000 2.902 277 T HA 0.101 4.451 4.350 -0.000 0.000 0.280 277 T C 0.543 175.290 174.700 0.078 0.000 0.992 277 T CA -0.765 61.347 62.100 0.021 0.000 1.015 277 T CB 1.404 70.279 68.868 0.012 0.000 1.044 277 T HN 0.011 nan 8.240 nan 0.000 0.520 278 D N -0.820 119.620 120.400 0.067 0.000 2.339 278 D HA -0.017 4.623 4.640 -0.000 0.000 0.217 278 D C 1.885 178.225 176.300 0.066 0.000 1.050 278 D CA 0.559 54.601 54.000 0.069 0.000 0.856 278 D CB -0.684 40.147 40.800 0.052 0.000 0.922 278 D HN 0.695 nan 8.370 nan 0.000 0.518 279 T N -2.663 111.937 114.554 0.077 0.000 2.821 279 T HA 0.214 4.564 4.350 -0.000 0.000 0.267 279 T C 1.481 176.227 174.700 0.076 0.000 1.046 279 T CA 0.669 62.813 62.100 0.073 0.000 1.139 279 T CB -0.939 67.972 68.868 0.071 0.000 0.871 279 T HN 0.562 nan 8.240 nan 0.000 0.454 280 G N 0.892 109.783 108.800 0.152 0.000 2.741 280 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.222 280 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.222 280 G C -0.028 174.879 174.900 0.013 0.000 1.364 280 G CA -0.196 44.967 45.100 0.105 0.000 0.866 280 G HN 0.575 nan 8.290 nan 0.000 0.555 281 L N 0.883 122.039 121.223 -0.112 0.000 2.906 281 L HA 0.234 4.573 4.340 -0.000 0.000 0.255 281 L C 2.649 179.328 176.870 -0.319 0.000 1.166 281 L CA 0.899 55.638 54.840 -0.168 0.000 0.977 281 L CB 0.535 42.564 42.059 -0.049 0.000 1.313 281 L HN 0.904 nan 8.230 nan 0.000 0.549 282 T N -3.715 110.493 114.554 -0.575 0.000 3.055 282 T HA 0.067 4.417 4.350 -0.000 0.000 0.265 282 T C 0.845 175.344 174.700 -0.336 0.000 1.111 282 T CA 0.424 62.042 62.100 -0.803 0.000 1.118 282 T CB 0.121 68.539 68.868 -0.750 0.000 0.909 282 T HN -0.134 nan 8.240 nan 0.000 0.501 283 K N 2.777 122.993 120.400 -0.307 0.000 2.463 283 K HA 0.447 4.766 4.320 -0.000 0.000 0.255 283 K C -3.037 173.311 176.600 -0.421 0.000 0.942 283 K CA -2.522 53.542 56.287 -0.372 0.000 0.814 283 K CB 2.097 34.467 32.500 -0.217 0.000 1.122 283 K HN 0.146 nan 8.250 nan 0.000 0.425 284 P HA 0.217 nan 4.420 nan 0.000 0.275 284 P C -0.300 176.953 177.300 -0.080 0.000 1.228 284 P CA -0.200 62.689 63.100 -0.352 0.000 0.786 284 P CB 0.802 32.307 31.700 -0.325 0.000 0.927 285 N N 0.642 119.335 118.700 -0.011 0.000 2.236 285 N HA 0.044 4.783 4.740 -0.000 0.000 0.196 285 N C 0.104 175.648 175.510 0.056 0.000 1.114 285 N CA -0.101 52.965 53.050 0.027 0.000 0.859 285 N CB 0.118 38.614 38.487 0.015 0.000 0.982 285 N HN 0.480 nan 8.380 nan 0.000 0.493 286 K N -0.513 119.938 120.400 0.085 0.000 2.568 286 K HA 0.371 4.691 4.320 -0.000 0.000 0.273 286 K C -1.572 175.086 176.600 0.096 0.000 0.951 286 K CA -0.988 55.338 56.287 0.065 0.000 0.854 286 K CB 1.699 34.225 32.500 0.043 0.000 1.424 286 K HN -0.261 nan 8.250 nan 0.000 0.427 287 K N 1.899 122.306 120.400 0.012 0.000 2.138 287 K HA 0.345 4.664 4.320 -0.000 0.000 0.263 287 K C -0.468 176.073 176.600 -0.098 0.000 0.965 287 K CA -0.784 55.495 56.287 -0.014 0.000 0.868 287 K CB 1.342 33.761 32.500 -0.135 0.000 1.083 287 K HN 0.464 nan 8.250 nan 0.000 0.443 288 L N 3.671 124.804 121.223 -0.150 0.000 2.387 288 L HA 0.123 4.463 4.340 -0.000 0.000 0.267 288 L C 0.866 177.634 176.870 -0.170 0.000 1.197 288 L CA 0.204 54.783 54.840 -0.436 0.000 1.070 288 L CB -0.222 41.372 42.059 -0.775 0.000 1.349 288 L HN 0.709 nan 8.230 nan 0.000 0.422 289 E N 0.148 120.300 120.200 -0.081 0.000 2.389 289 E HA 0.007 4.357 4.350 -0.000 0.000 0.199 289 E C 0.913 177.551 176.600 0.063 0.000 0.978 289 E CA -0.067 56.332 56.400 -0.001 0.000 0.912 289 E CB 0.600 30.286 29.700 -0.024 0.000 0.907 289 E HN 0.673 nan 8.360 nan 0.000 0.494 290 S N 1.291 117.068 115.700 0.128 0.000 2.589 290 S HA -0.017 4.453 4.470 -0.000 0.000 0.265 290 S C 1.181 175.850 174.600 0.115 0.000 1.342 290 S CA -0.353 57.924 58.200 0.129 0.000 1.005 290 S CB 1.099 64.387 63.200 0.147 0.000 0.909 290 S HN 0.234 nan 8.310 nan 0.000 0.555 291 K N 0.412 120.826 120.400 0.025 0.000 2.147 291 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 291 K C 1.271 177.816 176.600 -0.092 0.000 1.049 291 K CA 1.740 58.014 56.287 -0.021 0.000 0.936 291 K CB -0.426 32.055 32.500 -0.031 0.000 0.722 291 K HN 0.615 nan 8.250 nan 0.000 0.446 292 E N 0.477 120.554 120.200 -0.205 0.000 2.209 292 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 292 E C 0.843 177.082 176.600 -0.601 0.000 0.993 292 E CA 1.301 57.419 56.400 -0.469 0.000 0.819 292 E CB -0.185 29.056 29.700 -0.764 0.000 0.745 292 E HN 0.457 nan 8.360 nan 0.000 0.477 293 F N -1.120 118.752 119.950 -0.130 0.000 2.664 293 F HA 0.388 4.915 4.527 0.000 0.000 0.303 293 F C 1.720 177.470 175.800 -0.083 0.000 1.092 293 F CA -0.002 57.912 58.000 -0.144 0.000 1.305 293 F CB 0.143 39.022 39.000 -0.202 0.000 1.054 293 F HN -0.022 nan 8.300 nan 0.000 0.565 294 A N 0.340 123.189 122.820 0.048 0.000 2.067 294 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 294 A C 1.868 179.459 177.584 0.012 0.000 1.156 294 A CA 1.567 53.623 52.037 0.031 0.000 0.683 294 A CB -0.537 18.466 19.000 0.005 0.000 0.808 294 A HN 0.370 nan 8.150 nan 0.000 0.455 295 D N -0.112 120.284 120.400 -0.006 0.000 2.363 295 D HA 0.023 4.662 4.640 -0.000 0.000 0.226 295 D C 0.536 176.831 176.300 -0.008 0.000 1.020 295 D CA -0.050 53.937 54.000 -0.021 0.000 0.892 295 D CB -0.651 40.126 40.800 -0.038 0.000 0.900 295 D HN 0.400 nan 8.370 nan 0.000 0.531 296 L N 0.303 121.553 121.223 0.046 0.000 2.490 296 L HA 0.070 4.410 4.340 -0.000 0.000 0.274 296 L C 1.389 178.283 176.870 0.041 0.000 1.201 296 L CA 0.218 55.117 54.840 0.099 0.000 0.869 296 L CB 0.607 42.775 42.059 0.182 0.000 1.123 296 L HN -0.155 nan 8.230 nan 0.000 0.484 297 K N 1.914 122.317 120.400 0.005 0.000 2.355 297 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 297 K C 0.356 177.050 176.600 0.158 0.000 1.039 297 K CA 0.224 56.406 56.287 -0.175 0.000 1.075 297 K CB 0.623 32.575 32.500 -0.915 0.000 0.870 297 K HN 0.562 nan 8.250 nan 0.000 0.540 298 Y N -1.293 119.158 120.300 0.251 0.000 3.116 298 Y HA 0.167 4.717 4.550 -0.001 0.000 0.220 298 Y C -0.256 175.776 175.900 0.220 0.000 0.965 298 Y CA -0.797 57.486 58.100 0.304 0.000 1.476 298 Y CB 0.439 39.153 38.460 0.424 0.000 1.493 298 Y HN -0.112 nan 8.280 nan 0.000 0.423 299 Y N 4.445 125.043 120.300 0.497 0.000 2.712 299 Y HA 0.185 4.734 4.550 -0.001 0.000 0.333 299 Y C -0.422 175.589 175.900 0.185 0.000 1.225 299 Y CA 0.632 58.938 58.100 0.343 0.000 1.499 299 Y CB 0.139 38.809 38.460 0.349 0.000 1.288 299 Y HN 0.484 nan 8.280 nan 0.000 0.575 300 N N 2.596 120.955 118.700 -0.569 0.000 2.934 300 N HA 0.061 4.801 4.740 -0.000 0.000 0.253 300 N C -0.205 174.978 175.510 -0.546 0.000 1.466 300 N CA -0.760 52.067 53.050 -0.371 0.000 0.858 300 N CB -0.063 38.371 38.487 -0.087 0.000 1.459 300 N HN 0.553 nan 8.380 nan 0.000 0.532 301 Y N 0.005 120.158 120.300 -0.246 0.000 2.151 301 Y HA -0.176 4.373 4.550 -0.001 0.000 0.284 301 Y C 1.586 177.408 175.900 -0.129 0.000 1.166 301 Y CA 2.305 60.324 58.100 -0.136 0.000 1.163 301 Y CB 0.083 38.505 38.460 -0.063 0.000 0.974 301 Y HN 0.717 nan 8.280 nan 0.000 0.511 302 E N -0.619 119.550 120.200 -0.051 0.000 2.112 302 E HA -0.158 4.191 4.350 -0.000 0.000 0.190 302 E C 1.629 178.163 176.600 -0.110 0.000 0.979 302 E CA 0.945 57.290 56.400 -0.091 0.000 0.814 302 E CB -0.259 29.445 29.700 0.006 0.000 0.762 302 E HN 0.664 nan 8.360 nan 0.000 0.460 303 N N 0.052 118.669 118.700 -0.139 0.000 2.463 303 N HA -0.156 4.584 4.740 -0.000 0.000 0.181 303 N C 1.403 176.898 175.510 -0.025 0.000 1.078 303 N CA 0.817 53.810 53.050 -0.094 0.000 0.902 303 N CB -0.486 37.924 38.487 -0.129 0.000 0.970 303 N HN 0.302 nan 8.380 nan 0.000 0.451 304 H N 0.529 119.464 119.070 -0.225 0.000 2.289 304 H HA -0.170 4.385 4.556 -0.000 0.000 0.296 304 H C 1.856 177.271 175.328 0.144 0.000 1.091 304 H CA 2.629 58.663 56.048 -0.023 0.000 1.274 304 H CB 0.072 29.798 29.762 -0.059 0.000 1.364 304 H HN 0.402 nan 8.280 nan 0.000 0.490 305 S N -0.162 115.696 115.700 0.263 0.000 2.425 305 S HA 0.066 4.536 4.470 -0.000 0.000 0.225 305 S C 2.352 177.087 174.600 0.226 0.000 1.024 305 S CA 0.374 58.716 58.200 0.237 0.000 0.951 305 S CB -0.235 62.948 63.200 -0.029 0.000 0.796 305 S HN 0.570 nan 8.310 nan 0.000 0.498 306 A N 2.221 125.110 122.820 0.115 0.000 1.933 306 A HA 0.257 4.577 4.320 -0.000 0.000 0.218 306 A C 2.504 180.136 177.584 0.080 0.000 1.175 306 A CA 1.668 53.749 52.037 0.074 0.000 0.628 306 A CB -1.481 17.532 19.000 0.022 0.000 0.814 306 A HN 0.914 nan 8.150 nan 0.000 0.444 307 A N -1.370 121.491 122.820 0.067 0.000 2.024 307 A HA -0.036 4.283 4.320 -0.000 0.000 0.220 307 A C 1.670 179.136 177.584 -0.197 0.000 1.164 307 A CA 1.346 53.337 52.037 -0.077 0.000 0.643 307 A CB -0.740 18.158 19.000 -0.170 0.000 0.806 307 A HN 0.516 nan 8.150 nan 0.000 0.451 308 F N -0.102 119.849 119.950 0.001 0.000 2.797 308 F HA 0.127 4.653 4.527 -0.000 0.000 0.302 308 F C 0.519 176.323 175.800 0.006 0.000 1.130 308 F CA 0.317 58.319 58.000 0.005 0.000 1.387 308 F CB 0.439 39.449 39.000 0.017 0.000 1.107 308 F HN -0.124 nan 8.300 nan 0.000 0.577 309 K N 2.413 122.891 120.400 0.131 0.000 2.231 309 K HA 0.356 4.676 4.320 -0.000 0.000 0.275 309 K C -0.379 176.231 176.600 0.017 0.000 1.105 309 K CA 0.127 56.455 56.287 0.068 0.000 0.931 309 K CB 0.579 33.110 32.500 0.053 0.000 1.296 309 K HN 0.232 nan 8.250 nan 0.000 0.446 310 L N 3.350 124.568 121.223 -0.009 0.000 2.375 310 L HA 0.396 4.735 4.340 -0.000 0.000 0.268 310 L C -1.817 174.964 176.870 -0.147 0.000 1.058 310 L CA -2.285 52.507 54.840 -0.081 0.000 0.803 310 L CB 0.438 42.443 42.059 -0.090 0.000 1.212 310 L HN 0.241 nan 8.230 nan 0.000 0.451 311 P HA -0.017 nan 4.420 nan 0.000 0.265 311 P C 0.194 177.299 177.300 -0.326 0.000 1.187 311 P CA 0.030 62.967 63.100 -0.272 0.000 0.766 311 P CB 0.762 32.191 31.700 -0.451 0.000 0.820 312 A N 3.783 126.521 122.820 -0.136 0.000 1.917 312 A HA -0.246 4.073 4.320 -0.000 0.000 0.219 312 A C 1.842 179.368 177.584 -0.097 0.000 1.182 312 A CA 2.119 54.106 52.037 -0.084 0.000 0.633 312 A CB -1.665 17.336 19.000 0.003 0.000 0.819 312 A HN 0.717 nan 8.150 nan 0.000 0.448 313 F N -0.232 119.669 119.950 -0.082 0.000 2.126 313 F HA -0.153 4.374 4.527 -0.001 0.000 0.299 313 F C 1.690 177.418 175.800 -0.120 0.000 1.096 313 F CA 1.538 59.480 58.000 -0.096 0.000 1.255 313 F CB -0.955 37.978 39.000 -0.112 0.000 0.997 313 F HN 0.163 nan 8.300 nan 0.000 0.479 314 L N 0.646 121.284 121.223 -0.974 0.000 2.056 314 L HA -0.056 4.283 4.340 -0.000 0.000 0.207 314 L C 2.264 178.938 176.870 -0.328 0.000 1.078 314 L CA 1.513 55.950 54.840 -0.672 0.000 0.749 314 L CB -0.897 40.659 42.059 -0.838 0.000 0.901 314 L HN 0.320 nan 8.230 nan 0.000 0.433 315 L N -0.438 120.624 121.223 -0.269 0.000 2.012 315 L HA -0.290 4.049 4.340 -0.000 0.000 0.210 315 L C 2.689 179.502 176.870 -0.094 0.000 1.073 315 L CA 1.782 56.536 54.840 -0.142 0.000 0.748 315 L CB -0.608 41.390 42.059 -0.101 0.000 0.891 315 L HN 0.341 nan 8.230 nan 0.000 0.431 316 K N -0.120 120.236 120.400 -0.074 0.000 2.074 316 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 316 K C 1.962 178.540 176.600 -0.037 0.000 1.048 316 K CA 1.574 57.840 56.287 -0.034 0.000 0.926 316 K CB 0.055 32.555 32.500 0.000 0.000 0.713 316 K HN 0.293 nan 8.250 nan 0.000 0.444 317 E N 0.404 120.573 120.200 -0.051 0.000 2.152 317 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 317 E C 2.000 178.554 176.600 -0.077 0.000 0.983 317 E CA 1.333 57.702 56.400 -0.053 0.000 0.818 317 E CB 0.008 29.679 29.700 -0.049 0.000 0.758 317 E HN 0.634 nan 8.360 nan 0.000 0.467 318 I N -2.787 117.723 120.570 -0.100 0.000 4.035 318 I HA 0.157 4.326 4.170 -0.000 0.000 0.321 318 I C 1.759 177.841 176.117 -0.059 0.000 1.289 318 I CA 0.134 61.375 61.300 -0.098 0.000 1.236 318 I CB 0.081 37.993 38.000 -0.145 0.000 1.076 318 I HN -0.189 nan 8.210 nan 0.000 0.418 319 E N 2.865 123.036 120.200 -0.049 0.000 2.028 319 E HA -0.088 4.261 4.350 -0.000 0.000 0.191 319 E C 0.530 177.115 176.600 -0.024 0.000 0.988 319 E CA 1.329 57.712 56.400 -0.028 0.000 0.799 319 E CB -0.021 29.665 29.700 -0.023 0.000 0.755 319 E HN 0.738 nan 8.360 nan 0.000 0.447 320 N N 0.000 118.684 118.700 -0.027 0.000 1.763 320 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 320 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 320 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667