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 3a1v_1_B DATA FIRST_RESID 16 DATA SEQUENCE MVKVALAGCP NVGKTSLFNA LTGTKQYVAN WPGVTVEKKE XVFTYKGYTI DATA SEQUENCE NLIDLPGTYS LGYSSIDEKI ARDYLLKGDA DLVILVADSV NPEQSLYLLL DATA SEQUENCE EILEMEKKVI LAMTXXXXXK KTGMKIDRYE LQKHLGIPVV FTSSVTGEGL DATA SEQUENCE EELKEKIVEY AQKNTILHRM ILDYGEKVES EIKKVENFLR DKKLRINPRY DATA SEQUENCE FALKYLSGDP EFYSEGVKLG LPELSEEERI GYRLLIAKRK REYVENVVKE DATA SEQUENCE A 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 16 M HA 0.000 nan 4.480 nan 0.000 0.227 16 M C 0.000 176.350 176.300 0.083 0.000 1.140 16 M CA 0.000 55.342 55.300 0.069 0.000 0.988 16 M CB 0.000 32.621 32.600 0.035 0.000 1.302 17 V N 2.421 122.368 119.914 0.056 0.000 2.531 17 V HA 0.925 5.046 4.120 0.002 0.000 0.301 17 V C 0.275 176.374 176.094 0.008 0.000 1.034 17 V CA -0.773 61.548 62.300 0.035 0.000 0.865 17 V CB 1.432 33.270 31.823 0.026 0.000 0.995 17 V HN 1.479 nan 8.190 nan 0.000 0.424 18 K N 3.453 123.869 120.400 0.028 0.000 2.262 18 K HA 0.755 5.076 4.320 0.002 0.000 0.282 18 K C -0.819 175.820 176.600 0.065 0.000 1.066 18 K CA -0.322 55.998 56.287 0.055 0.000 0.901 18 K CB 1.455 34.010 32.500 0.091 0.000 1.089 18 K HN 0.524 nan 8.250 nan 0.000 0.476 19 V N 1.598 121.558 119.914 0.077 0.000 2.495 19 V HA 0.740 4.861 4.120 0.002 0.000 0.298 19 V C 0.064 176.249 176.094 0.152 0.000 1.031 19 V CA -1.063 61.292 62.300 0.092 0.000 0.871 19 V CB 1.600 33.472 31.823 0.081 0.000 0.988 19 V HN 1.047 nan 8.190 nan 0.000 0.432 20 A N 5.860 128.784 122.820 0.174 0.000 2.276 20 A HA 0.764 5.085 4.320 0.002 0.000 0.316 20 A C -0.678 176.990 177.584 0.140 0.000 1.229 20 A CA -0.484 51.686 52.037 0.222 0.000 0.851 20 A CB 0.513 19.740 19.000 0.379 0.000 1.165 20 A HN 0.814 nan 8.150 nan 0.000 0.513 21 L N 2.744 124.038 121.223 0.117 0.000 2.261 21 L HA 0.524 4.865 4.340 0.002 0.000 0.289 21 L C 0.542 177.448 176.870 0.060 0.000 1.059 21 L CA -0.162 54.732 54.840 0.090 0.000 0.816 21 L CB 1.107 43.228 42.059 0.103 0.000 1.191 21 L HN 0.832 nan 8.230 nan 0.000 0.431 22 A N 3.065 125.918 122.820 0.054 0.000 2.337 22 A HA 0.986 5.307 4.320 0.002 0.000 0.331 22 A C -0.036 177.560 177.584 0.020 0.000 1.137 22 A CA -0.095 51.965 52.037 0.037 0.000 0.807 22 A CB 1.803 20.830 19.000 0.045 0.000 1.250 22 A HN 0.766 nan 8.150 nan 0.000 0.468 23 G N -0.914 107.886 108.800 0.001 0.000 2.358 23 G HA2 0.426 4.387 3.960 0.002 0.000 0.303 23 G HA3 0.426 4.387 3.960 0.002 0.000 0.303 23 G C -0.542 174.320 174.900 -0.064 0.000 1.537 23 G CA -0.264 44.830 45.100 -0.011 0.000 0.928 23 G HN 1.160 nan 8.290 nan 0.000 0.656 24 C N 1.731 120.980 119.300 -0.085 0.000 2.745 24 C HA 0.498 4.959 4.460 0.002 0.000 0.387 24 C C -1.130 173.697 174.990 -0.271 0.000 1.312 24 C CA -0.465 58.403 59.018 -0.251 0.000 2.204 24 C CB 0.280 27.900 27.740 -0.200 0.000 2.686 24 C HN 0.677 nan 8.230 nan 0.000 0.705 25 P HA 0.118 nan 4.420 nan 0.000 0.274 25 P C -0.505 176.714 177.300 -0.134 0.000 1.237 25 P CA 0.189 63.135 63.100 -0.257 0.000 0.793 25 P CB 0.130 31.656 31.700 -0.290 0.000 0.977 26 N N -1.129 117.539 118.700 -0.054 0.000 2.740 26 N HA -0.153 4.588 4.740 0.002 0.000 0.248 26 N C 0.423 175.939 175.510 0.009 0.000 1.062 26 N CA 0.448 53.496 53.050 -0.003 0.000 0.704 26 N CB -1.732 36.775 38.487 0.034 0.000 0.968 26 N HN 0.361 nan 8.380 nan 0.000 0.547 27 V N -4.299 115.613 119.914 -0.004 0.000 3.346 27 V HA 0.658 4.779 4.120 0.002 0.000 0.309 27 V C 1.400 177.504 176.094 0.015 0.000 1.457 27 V CA 0.604 62.911 62.300 0.012 0.000 1.069 27 V CB 0.692 32.520 31.823 0.008 0.000 0.944 27 V HN 0.544 nan 8.190 nan 0.000 0.449 28 G N 1.410 110.219 108.800 0.014 0.000 2.132 28 G HA2 -0.335 3.626 3.960 0.002 0.000 0.234 28 G HA3 -0.335 3.626 3.960 0.002 0.000 0.234 28 G C 0.826 175.745 174.900 0.032 0.000 0.989 28 G CA 0.725 45.839 45.100 0.022 0.000 0.676 28 G HN 0.639 nan 8.290 nan 0.000 0.522 29 K N -0.370 120.044 120.400 0.024 0.000 2.026 29 K HA -0.066 4.255 4.320 0.002 0.000 0.208 29 K C 2.512 179.157 176.600 0.075 0.000 1.048 29 K CA 2.038 58.348 56.287 0.038 0.000 0.929 29 K CB -0.253 32.252 32.500 0.007 0.000 0.713 29 K HN 0.325 nan 8.250 nan 0.000 0.439 30 T N 0.254 114.838 114.554 0.050 0.000 2.770 30 T HA -0.058 4.293 4.350 0.002 0.000 0.263 30 T C 1.972 176.760 174.700 0.146 0.000 1.039 30 T CA 1.402 63.552 62.100 0.082 0.000 1.142 30 T CB -0.164 68.713 68.868 0.014 0.000 0.868 30 T HN 0.207 nan 8.240 nan 0.000 0.435 31 S N 1.464 117.215 115.700 0.085 0.000 2.374 31 S HA -0.100 4.371 4.470 0.002 0.000 0.227 31 S C 1.924 176.568 174.600 0.073 0.000 1.037 31 S CA 0.894 59.136 58.200 0.071 0.000 1.024 31 S CB -0.530 62.694 63.200 0.041 0.000 0.861 31 S HN 0.264 nan 8.310 nan 0.000 0.456 32 L N 1.213 122.482 121.223 0.077 0.000 1.994 32 L HA -0.037 4.304 4.340 0.002 0.000 0.208 32 L C 1.917 178.838 176.870 0.084 0.000 1.071 32 L CA 1.779 56.655 54.840 0.060 0.000 0.745 32 L CB -1.113 40.982 42.059 0.059 0.000 0.892 32 L HN 0.331 nan 8.230 nan 0.000 0.431 33 F N 0.925 120.877 119.950 0.003 0.000 2.063 33 F HA -0.387 4.141 4.527 0.001 0.000 0.298 33 F C 2.261 178.072 175.800 0.018 0.000 1.105 33 F CA 2.352 60.361 58.000 0.016 0.000 1.215 33 F CB -0.542 38.463 39.000 0.009 0.000 0.972 33 F HN 0.308 nan 8.300 nan 0.000 0.483 34 N N 0.824 119.580 118.700 0.094 0.000 2.192 34 N HA -0.201 4.540 4.740 0.002 0.000 0.188 34 N C 1.929 177.378 175.510 -0.102 0.000 1.013 34 N CA 1.495 54.533 53.050 -0.019 0.000 0.863 34 N CB -0.921 37.618 38.487 0.086 0.000 0.990 34 N HN 0.509 nan 8.380 nan 0.000 0.430 35 A N 0.562 123.338 122.820 -0.074 0.000 1.898 35 A HA -0.023 4.298 4.320 0.002 0.000 0.216 35 A C 2.155 179.655 177.584 -0.139 0.000 1.181 35 A CA 0.996 52.983 52.037 -0.083 0.000 0.620 35 A CB -0.528 18.436 19.000 -0.060 0.000 0.819 35 A HN 0.191 nan 8.150 nan 0.000 0.442 36 L N -0.150 120.958 121.223 -0.192 0.000 2.313 36 L HA -0.018 4.323 4.340 0.002 0.000 0.214 36 L C 2.386 179.155 176.870 -0.168 0.000 1.119 36 L CA 1.734 56.415 54.840 -0.265 0.000 0.809 36 L CB -0.360 41.515 42.059 -0.306 0.000 0.933 36 L HN 0.563 nan 8.230 nan 0.000 0.449 37 T N -4.848 109.579 114.554 -0.212 0.000 3.001 37 T HA 0.423 4.774 4.350 0.002 0.000 0.251 37 T C 1.555 176.197 174.700 -0.097 0.000 1.040 37 T CA 0.293 62.304 62.100 -0.148 0.000 0.985 37 T CB 0.288 68.916 68.868 -0.399 0.000 1.011 37 T HN 0.332 nan 8.240 nan 0.000 0.509 38 G N 1.558 110.296 108.800 -0.104 0.000 2.774 38 G HA2 -0.439 3.522 3.960 0.002 0.000 0.342 38 G HA3 -0.439 3.522 3.960 0.002 0.000 0.342 38 G C 1.048 175.932 174.900 -0.027 0.000 1.185 38 G CA 1.357 46.427 45.100 -0.050 0.000 0.956 38 G HN 0.681 nan 8.290 nan 0.000 0.561 39 T N 1.029 115.580 114.554 -0.004 0.000 3.001 39 T HA 0.488 4.839 4.350 0.002 0.000 0.251 39 T C 1.415 176.134 174.700 0.031 0.000 1.040 39 T CA 1.845 63.956 62.100 0.017 0.000 0.985 39 T CB -0.310 68.569 68.868 0.020 0.000 1.011 39 T HN 1.260 nan 8.240 nan 0.000 0.509 40 K N 2.516 122.931 120.400 0.025 0.000 2.083 40 K HA 0.475 4.796 4.320 0.002 0.000 0.246 40 K C -0.016 176.622 176.600 0.063 0.000 1.160 40 K CA -0.453 55.861 56.287 0.044 0.000 1.060 40 K CB -1.054 31.471 32.500 0.042 0.000 1.417 40 K HN 0.833 nan 8.250 nan 0.000 0.329 41 Q N -0.568 119.300 119.800 0.114 0.000 2.647 41 Q HA 0.673 5.014 4.340 0.002 0.000 0.283 41 Q C -1.193 174.959 176.000 0.252 0.000 0.943 41 Q CA -1.144 54.767 55.803 0.180 0.000 0.813 41 Q CB 1.017 29.854 28.738 0.165 0.000 1.477 41 Q HN 0.722 nan 8.270 nan 0.000 0.393 42 Y N -1.138 119.197 120.300 0.058 0.000 2.534 42 Y HA 0.745 5.296 4.550 0.000 0.000 0.345 42 Y C -1.369 174.529 175.900 -0.004 0.000 1.031 42 Y CA -1.203 56.908 58.100 0.020 0.000 1.022 42 Y CB 1.722 40.179 38.460 -0.005 0.000 1.292 42 Y HN 0.700 nan 8.280 nan 0.000 0.459 43 V N 1.142 121.025 119.914 -0.051 0.000 2.357 43 V HA 1.021 5.142 4.120 0.002 0.000 0.284 43 V C -0.271 175.755 176.094 -0.112 0.000 1.018 43 V CA 0.259 62.461 62.300 -0.164 0.000 0.841 43 V CB 0.059 31.835 31.823 -0.077 0.000 0.991 43 V HN 1.419 nan 8.190 nan 0.000 0.437 44 A N 5.245 127.928 122.820 -0.229 0.000 3.907 44 A HA 0.925 5.246 4.320 0.002 0.000 0.166 44 A C -0.138 177.344 177.584 -0.169 0.000 0.948 44 A CA -0.169 51.792 52.037 -0.126 0.000 1.077 44 A CB 0.873 19.833 19.000 -0.068 0.000 1.553 44 A HN 1.343 nan 8.150 nan 0.000 0.740 45 N N -2.409 116.188 118.700 -0.172 0.000 2.396 45 N HA 0.479 5.220 4.740 0.002 0.000 0.275 45 N C -1.540 173.865 175.510 -0.174 0.000 1.218 45 N CA -0.643 52.330 53.050 -0.128 0.000 0.812 45 N CB 0.741 39.221 38.487 -0.013 0.000 1.592 45 N HN 0.601 nan 8.380 nan 0.000 0.480 46 W N 0.549 121.816 121.300 -0.054 0.000 2.181 46 W HA 0.275 4.937 4.660 0.003 0.000 0.335 46 W C -2.005 174.505 176.519 -0.016 0.000 1.310 46 W CA -1.054 56.267 57.345 -0.041 0.000 1.226 46 W CB 0.043 29.475 29.460 -0.047 0.000 1.155 46 W HN 0.389 nan 8.180 nan 0.000 0.565 47 P HA -0.020 nan 4.420 nan 0.000 0.258 47 P C 0.846 178.216 177.300 0.116 0.000 1.172 47 P CA 2.139 65.317 63.100 0.130 0.000 0.762 47 P CB 0.084 31.866 31.700 0.136 0.000 0.764 48 G N 1.615 110.462 108.800 0.079 0.000 2.212 48 G HA2 -0.210 3.751 3.960 0.002 0.000 0.266 48 G HA3 -0.210 3.751 3.960 0.002 0.000 0.266 48 G C 0.138 175.073 174.900 0.059 0.000 0.978 48 G CA 0.297 45.434 45.100 0.061 0.000 0.632 48 G HN 0.730 nan 8.290 nan 0.000 0.537 49 V N -2.926 117.037 119.914 0.081 0.000 3.074 49 V HA 0.898 5.019 4.120 0.002 0.000 0.314 49 V C 1.158 177.297 176.094 0.074 0.000 1.117 49 V CA 0.574 62.916 62.300 0.071 0.000 1.014 49 V CB 1.486 33.353 31.823 0.074 0.000 1.057 49 V HN 0.880 nan 8.190 nan 0.000 0.438 50 T N -1.430 113.156 114.554 0.054 0.000 3.129 50 T HA 0.168 4.519 4.350 0.002 0.000 0.251 50 T C 0.556 175.291 174.700 0.059 0.000 1.117 50 T CA 0.248 62.374 62.100 0.044 0.000 1.034 50 T CB -0.320 68.564 68.868 0.026 0.000 0.968 50 T HN 0.684 nan 8.240 nan 0.000 0.526 51 V N 2.874 122.844 119.914 0.095 0.000 2.540 51 V HA 0.096 4.217 4.120 0.002 0.000 0.297 51 V C 0.779 176.988 176.094 0.191 0.000 1.024 51 V CA -0.627 61.750 62.300 0.130 0.000 1.105 51 V CB 0.240 32.139 31.823 0.128 0.000 0.938 51 V HN 0.594 nan 8.190 nan 0.000 0.482 52 E N 5.078 125.339 120.200 0.102 0.000 2.413 52 E HA 0.101 4.452 4.350 0.002 0.000 0.263 52 E C -0.151 176.443 176.600 -0.009 0.000 1.015 52 E CA -0.224 56.186 56.400 0.015 0.000 0.916 52 E CB 0.513 30.199 29.700 -0.023 0.000 0.947 52 E HN 0.647 nan 8.360 nan 0.000 0.440 53 K N 4.036 124.276 120.400 -0.266 0.000 2.640 53 K HA 0.244 4.565 4.320 0.002 0.000 0.245 53 K C -1.308 174.982 176.600 -0.517 0.000 0.962 53 K CA -0.594 55.358 56.287 -0.560 0.000 0.896 53 K CB 0.889 32.656 32.500 -1.221 0.000 1.147 53 K HN 0.352 nan 8.250 nan 0.000 0.445 54 K N 2.537 122.661 120.400 -0.460 0.000 2.130 54 K HA 0.276 4.597 4.320 0.002 0.000 0.268 54 K C -0.663 175.661 176.600 -0.459 0.000 0.983 54 K CA -0.429 55.571 56.287 -0.478 0.000 0.893 54 K CB 1.678 33.843 32.500 -0.558 0.000 1.066 54 K HN 0.587 nan 8.250 nan 0.000 0.450 58 F N 1.272 121.219 119.950 -0.005 0.000 2.603 58 F HA 0.942 5.471 4.527 0.002 0.000 0.317 58 F C -0.297 175.539 175.800 0.060 0.000 1.066 58 F CA -0.851 57.155 58.000 0.010 0.000 0.941 58 F CB 1.915 40.906 39.000 -0.015 0.000 1.291 58 F HN 0.496 nan 8.300 nan 0.000 0.472 59 T N 0.969 115.743 114.554 0.367 0.000 2.918 59 T HA 0.662 5.013 4.350 0.002 0.000 0.286 59 T C -2.176 172.819 174.700 0.492 0.000 1.026 59 T CA -0.408 61.867 62.100 0.292 0.000 1.031 59 T CB 1.051 70.011 68.868 0.153 0.000 1.046 59 T HN 0.895 nan 8.240 nan 0.000 0.479 60 Y N 2.443 122.899 120.300 0.261 0.000 2.314 60 Y HA 0.311 4.862 4.550 0.001 0.000 0.317 60 Y C 0.139 176.174 175.900 0.224 0.000 1.234 60 Y CA -0.712 57.533 58.100 0.241 0.000 1.111 60 Y CB 0.905 39.556 38.460 0.318 0.000 1.283 60 Y HN 0.926 nan 8.280 nan 0.000 0.418 61 K N 4.468 124.654 120.400 -0.357 0.000 3.088 61 K HA -0.266 4.055 4.320 0.002 0.000 0.273 61 K C 1.000 177.603 176.600 0.005 0.000 1.111 61 K CA 1.334 57.495 56.287 -0.210 0.000 0.803 61 K CB -1.515 30.868 32.500 -0.195 0.000 1.226 61 K HN 1.597 nan 8.250 nan 0.000 0.485 62 G N -0.864 107.935 108.800 -0.002 0.000 2.320 62 G HA2 -0.379 3.582 3.960 0.002 0.000 0.242 62 G HA3 -0.379 3.582 3.960 0.002 0.000 0.242 62 G C 0.096 174.961 174.900 -0.059 0.000 1.033 62 G CA 0.452 45.518 45.100 -0.057 0.000 0.620 62 G HN 0.317 nan 8.290 nan 0.000 0.517 63 Y N 2.137 122.470 120.300 0.055 0.000 2.511 63 Y HA 0.458 5.009 4.550 0.001 0.000 0.332 63 Y C 1.077 177.007 175.900 0.050 0.000 1.177 63 Y CA 0.986 59.127 58.100 0.067 0.000 1.422 63 Y CB 1.039 39.568 38.460 0.115 0.000 1.271 63 Y HN 0.042 nan 8.280 nan 0.000 0.550 64 T N 5.636 120.274 114.554 0.139 0.000 2.756 64 T HA 0.426 4.777 4.350 0.002 0.000 0.290 64 T C -0.431 174.220 174.700 -0.082 0.000 0.985 64 T CA -0.601 61.502 62.100 0.005 0.000 0.955 64 T CB 0.117 68.978 68.868 -0.013 0.000 0.930 64 T HN 0.234 nan 8.240 nan 0.000 0.451 65 I N 2.756 123.124 120.570 -0.337 0.000 2.339 65 I HA 0.337 4.508 4.170 0.002 0.000 0.290 65 I C 0.703 176.554 176.117 -0.445 0.000 0.994 65 I CA -1.096 59.946 61.300 -0.429 0.000 1.191 65 I CB -0.004 37.604 38.000 -0.653 0.000 1.343 65 I HN 0.741 nan 8.210 nan 0.000 0.458 66 N N 5.579 124.168 118.700 -0.184 0.000 2.420 66 N HA 0.653 5.394 4.740 0.002 0.000 0.249 66 N C -0.218 175.282 175.510 -0.017 0.000 1.033 66 N CA -0.417 52.581 53.050 -0.088 0.000 0.944 66 N CB 1.058 39.538 38.487 -0.012 0.000 1.113 66 N HN 0.674 nan 8.380 nan 0.000 0.502 67 L N 1.318 122.561 121.223 0.034 0.000 2.265 67 L HA 0.827 5.168 4.340 0.002 0.000 0.288 67 L C 0.077 177.088 176.870 0.234 0.000 1.058 67 L CA -0.819 54.126 54.840 0.175 0.000 0.809 67 L CB -0.132 42.088 42.059 0.269 0.000 1.179 67 L HN 0.721 nan 8.230 nan 0.000 0.429 68 I N 2.566 123.207 120.570 0.118 0.000 2.354 68 I HA 0.465 4.636 4.170 0.002 0.000 0.292 68 I C -0.028 176.047 176.117 -0.070 0.000 0.989 68 I CA -0.538 60.736 61.300 -0.044 0.000 1.188 68 I CB 1.681 39.570 38.000 -0.184 0.000 1.342 68 I HN 0.662 nan 8.210 nan 0.000 0.457 69 D N 7.101 127.340 120.400 -0.269 0.000 2.347 69 D HA 0.336 4.977 4.640 0.002 0.000 0.235 69 D C -0.389 175.826 176.300 -0.141 0.000 1.149 69 D CA -0.212 53.605 54.000 -0.305 0.000 0.850 69 D CB 0.570 40.907 40.800 -0.772 0.000 1.061 69 D HN 0.317 nan 8.370 nan 0.000 0.487 70 L N 4.435 125.636 121.223 -0.037 0.000 2.453 70 L HA 0.335 4.676 4.340 0.002 0.000 0.261 70 L C -1.733 175.127 176.870 -0.015 0.000 1.179 70 L CA -1.759 53.096 54.840 0.025 0.000 0.813 70 L CB 0.379 42.455 42.059 0.028 0.000 1.110 70 L HN 0.282 nan 8.230 nan 0.000 0.466 71 P HA 0.022 nan 4.420 nan 0.000 0.269 71 P C -0.213 177.041 177.300 -0.076 0.000 1.209 71 P CA -0.217 62.851 63.100 -0.054 0.000 0.776 71 P CB 0.404 32.048 31.700 -0.092 0.000 0.876 72 G N 1.451 110.195 108.800 -0.094 0.000 2.365 72 G HA2 0.449 4.410 3.960 0.002 0.000 0.249 72 G HA3 0.449 4.410 3.960 0.002 0.000 0.249 72 G C -0.439 174.357 174.900 -0.173 0.000 1.288 72 G CA -0.057 44.956 45.100 -0.144 0.000 0.887 72 G HN 0.571 nan 8.290 nan 0.000 0.524 73 T N -0.029 114.410 114.554 -0.192 0.000 2.991 73 T HA 0.347 4.698 4.350 0.002 0.000 0.303 73 T C 0.177 174.790 174.700 -0.146 0.000 1.015 73 T CA -0.738 61.283 62.100 -0.132 0.000 1.007 73 T CB 1.297 70.147 68.868 -0.030 0.000 1.034 73 T HN 0.358 nan 8.240 nan 0.000 0.446 74 Y N 1.712 122.039 120.300 0.045 0.000 2.475 74 Y HA 0.451 5.002 4.550 0.002 0.000 0.289 74 Y C 1.604 177.577 175.900 0.123 0.000 1.121 74 Y CA 0.279 58.414 58.100 0.059 0.000 1.257 74 Y CB 0.473 38.942 38.460 0.016 0.000 1.026 74 Y HN 0.813 nan 8.280 nan 0.000 0.555 75 S N -0.980 114.868 115.700 0.247 0.000 2.565 75 S HA 0.446 4.917 4.470 0.002 0.000 0.269 75 S C -1.794 172.902 174.600 0.160 0.000 1.153 75 S CA -0.703 57.644 58.200 0.245 0.000 0.835 75 S CB 0.620 63.977 63.200 0.262 0.000 1.122 75 S HN -0.125 nan 8.310 nan 0.000 0.462 76 L N 3.907 125.220 121.223 0.149 0.000 2.657 76 L HA 0.482 4.823 4.340 0.002 0.000 0.239 76 L C 1.169 178.130 176.870 0.152 0.000 1.215 76 L CA 0.273 55.196 54.840 0.138 0.000 1.161 76 L CB -0.135 42.011 42.059 0.144 0.000 1.436 76 L HN 0.835 nan 8.230 nan 0.000 0.414 77 G N -0.757 108.127 108.800 0.141 0.000 2.504 77 G HA2 0.087 4.048 3.960 0.002 0.000 0.257 77 G HA3 0.087 4.048 3.960 0.002 0.000 0.257 77 G C -0.824 174.225 174.900 0.248 0.000 1.451 77 G CA 0.036 45.230 45.100 0.156 0.000 1.059 77 G HN 0.308 nan 8.290 nan 0.000 0.550 78 Y N -0.562 119.765 120.300 0.045 0.000 2.712 78 Y HA 0.410 4.961 4.550 0.001 0.000 0.287 78 Y C 1.143 177.054 175.900 0.018 0.000 0.944 78 Y CA -0.520 57.601 58.100 0.035 0.000 1.122 78 Y CB 0.865 39.356 38.460 0.052 0.000 1.182 78 Y HN 0.339 nan 8.280 nan 0.000 0.632 79 S N -1.268 114.402 115.700 -0.048 0.000 2.818 79 S HA 0.072 4.543 4.470 0.002 0.000 0.251 79 S C 0.407 174.947 174.600 -0.100 0.000 1.083 79 S CA 0.372 58.538 58.200 -0.057 0.000 0.871 79 S CB 0.232 63.432 63.200 0.002 0.000 0.831 79 S HN 0.389 nan 8.310 nan 0.000 0.470 80 S N 1.541 117.187 115.700 -0.089 0.000 2.525 80 S HA 0.445 4.916 4.470 0.002 0.000 0.278 80 S C 0.901 175.414 174.600 -0.145 0.000 1.234 80 S CA -0.654 57.493 58.200 -0.088 0.000 1.058 80 S CB 0.778 63.953 63.200 -0.042 0.000 0.983 80 S HN 0.348 nan 8.310 nan 0.000 0.495 81 I N 1.671 122.158 120.570 -0.139 0.000 2.361 81 I HA -0.165 4.006 4.170 0.002 0.000 0.251 81 I C 1.371 177.374 176.117 -0.190 0.000 1.133 81 I CA 1.654 62.848 61.300 -0.176 0.000 1.413 81 I CB -0.145 37.778 38.000 -0.128 0.000 1.073 81 I HN 0.719 nan 8.210 nan 0.000 0.424 82 D N 0.801 121.118 120.400 -0.138 0.000 2.097 82 D HA -0.207 4.434 4.640 0.002 0.000 0.195 82 D C 2.107 178.322 176.300 -0.142 0.000 0.989 82 D CA 1.490 55.409 54.000 -0.136 0.000 0.827 82 D CB -0.178 40.572 40.800 -0.083 0.000 0.966 82 D HN 0.518 nan 8.370 nan 0.000 0.456 83 E N 0.496 120.633 120.200 -0.104 0.000 2.072 83 E HA -0.092 4.259 4.350 0.002 0.000 0.190 83 E C 2.070 178.619 176.600 -0.085 0.000 0.982 83 E CA 0.589 56.953 56.400 -0.060 0.000 0.803 83 E CB 0.090 29.787 29.700 -0.005 0.000 0.755 83 E HN 0.246 nan 8.360 nan 0.000 0.453 84 K N 0.723 120.989 120.400 -0.223 0.000 2.026 84 K HA -0.135 4.186 4.320 0.002 0.000 0.208 84 K C 2.224 178.702 176.600 -0.203 0.000 1.048 84 K CA 1.109 57.169 56.287 -0.379 0.000 0.929 84 K CB -0.176 31.860 32.500 -0.772 0.000 0.713 84 K HN 0.116 nan 8.250 nan 0.000 0.439 85 I N 1.023 121.412 120.570 -0.302 0.000 2.142 85 I HA -0.299 3.872 4.170 0.002 0.000 0.240 85 I C 2.580 178.444 176.117 -0.420 0.000 1.078 85 I CA 1.214 62.229 61.300 -0.475 0.000 1.343 85 I CB -0.438 37.104 38.000 -0.764 0.000 1.046 85 I HN 0.168 nan 8.210 nan 0.000 0.405 86 A N 0.589 123.237 122.820 -0.285 0.000 1.883 86 A HA -0.275 4.046 4.320 0.002 0.000 0.217 86 A C 2.441 180.025 177.584 -0.000 0.000 1.186 86 A CA 2.032 53.989 52.037 -0.134 0.000 0.624 86 A CB -0.692 18.264 19.000 -0.073 0.000 0.822 86 A HN 0.358 nan 8.150 nan 0.000 0.444 87 R N -0.802 119.720 120.500 0.037 0.000 2.073 87 R HA -0.127 4.214 4.340 0.002 0.000 0.229 87 R C 1.495 177.871 176.300 0.127 0.000 1.120 87 R CA 1.463 57.635 56.100 0.119 0.000 0.967 87 R CB -0.296 30.132 30.300 0.215 0.000 0.862 87 R HN 0.421 nan 8.270 nan 0.000 0.436 88 D N -0.499 119.977 120.400 0.127 0.000 2.149 88 D HA -0.211 4.430 4.640 0.002 0.000 0.198 88 D C 1.450 177.806 176.300 0.092 0.000 0.990 88 D CA 1.113 55.182 54.000 0.115 0.000 0.839 88 D CB -0.219 40.635 40.800 0.091 0.000 0.948 88 D HN 0.271 nan 8.370 nan 0.000 0.460 89 Y N 0.982 121.251 120.300 -0.051 0.000 2.163 89 Y HA -0.072 4.479 4.550 0.002 0.000 0.288 89 Y C 2.164 178.080 175.900 0.027 0.000 1.136 89 Y CA 1.153 59.258 58.100 0.008 0.000 1.147 89 Y CB -0.383 38.087 38.460 0.017 0.000 0.987 89 Y HN -0.084 nan 8.280 nan 0.000 0.509 90 L N -0.542 120.692 121.223 0.019 0.000 2.079 90 L HA -0.249 4.092 4.340 0.002 0.000 0.210 90 L C 2.150 178.950 176.870 -0.117 0.000 1.081 90 L CA 1.371 56.169 54.840 -0.070 0.000 0.752 90 L CB -0.507 41.552 42.059 0.001 0.000 0.896 90 L HN 0.290 nan 8.230 nan 0.000 0.433 91 L N -1.229 119.960 121.223 -0.057 0.000 2.416 91 L HA -0.015 4.326 4.340 0.002 0.000 0.216 91 L C 1.562 178.410 176.870 -0.038 0.000 1.098 91 L CA 0.680 55.497 54.840 -0.038 0.000 0.840 91 L CB 0.062 42.153 42.059 0.052 0.000 0.981 91 L HN 0.154 nan 8.230 nan 0.000 0.462 92 K N -0.485 119.886 120.400 -0.048 0.000 2.483 92 K HA 0.240 4.561 4.320 0.002 0.000 0.206 92 K C 0.771 177.334 176.600 -0.062 0.000 1.086 92 K CA -0.159 56.110 56.287 -0.031 0.000 1.052 92 K CB 1.282 33.790 32.500 0.014 0.000 0.904 92 K HN 0.128 nan 8.250 nan 0.000 0.557 93 G N 1.423 110.101 108.800 -0.202 0.000 2.510 93 G HA2 0.056 4.017 3.960 0.002 0.000 0.280 93 G HA3 0.056 4.017 3.960 0.002 0.000 0.280 93 G C 0.051 174.796 174.900 -0.258 0.000 1.386 93 G CA -0.178 44.719 45.100 -0.338 0.000 1.047 93 G HN 0.214 nan 8.290 nan 0.000 0.527 94 D N -1.694 118.571 120.400 -0.226 0.000 2.469 94 D HA 0.316 4.957 4.640 0.002 0.000 0.213 94 D C 1.174 177.428 176.300 -0.077 0.000 1.135 94 D CA 0.108 54.058 54.000 -0.083 0.000 0.834 94 D CB -0.199 40.615 40.800 0.022 0.000 1.009 94 D HN 0.490 nan 8.370 nan 0.000 0.507 95 A N 0.815 123.531 122.820 -0.172 0.000 2.520 95 A HA 0.100 4.421 4.320 0.002 0.000 0.235 95 A C 0.888 178.436 177.584 -0.061 0.000 1.065 95 A CA 0.122 52.132 52.037 -0.046 0.000 0.764 95 A CB 0.405 19.394 19.000 -0.018 0.000 1.002 95 A HN 0.026 nan 8.150 nan 0.000 0.502 96 D N -0.123 120.261 120.400 -0.027 0.000 2.201 96 D HA 0.176 4.817 4.640 0.002 0.000 0.209 96 D C 0.464 176.705 176.300 -0.098 0.000 0.961 96 D CA 1.633 55.604 54.000 -0.049 0.000 0.861 96 D CB -0.081 40.703 40.800 -0.027 0.000 0.997 96 D HN 0.574 nan 8.370 nan 0.000 0.486 97 L N -2.721 118.442 121.223 -0.100 0.000 2.600 97 L HA 0.620 4.960 4.340 0.002 0.000 0.257 97 L C -1.015 175.801 176.870 -0.090 0.000 1.048 97 L CA -1.138 53.599 54.840 -0.171 0.000 0.869 97 L CB 1.984 43.849 42.059 -0.324 0.000 1.482 97 L HN -0.364 nan 8.230 nan 0.000 0.408 98 V N 1.325 121.177 119.914 -0.103 0.000 2.715 98 V HA 0.614 4.735 4.120 0.002 0.000 0.310 98 V C -0.325 175.756 176.094 -0.022 0.000 1.054 98 V CA -0.364 61.920 62.300 -0.027 0.000 0.928 98 V CB 1.900 33.711 31.823 -0.019 0.000 1.007 98 V HN 0.666 nan 8.190 nan 0.000 0.437 99 I N 4.347 124.929 120.570 0.021 0.000 2.439 99 I HA 0.327 4.498 4.170 0.002 0.000 0.285 99 I C -0.899 175.237 176.117 0.032 0.000 1.021 99 I CA -0.555 60.760 61.300 0.026 0.000 1.091 99 I CB 1.784 39.811 38.000 0.045 0.000 1.242 99 I HN 0.299 nan 8.210 nan 0.000 0.439 100 L N 8.323 129.560 121.223 0.023 0.000 2.268 100 L HA 0.368 4.709 4.340 0.002 0.000 0.289 100 L C -0.355 176.531 176.870 0.028 0.000 1.064 100 L CA -0.322 54.533 54.840 0.026 0.000 0.824 100 L CB 1.350 43.421 42.059 0.021 0.000 1.202 100 L HN 0.273 nan 8.230 nan 0.000 0.433 101 V N 6.029 125.961 119.914 0.030 0.000 2.381 101 V HA 0.297 4.418 4.120 0.002 0.000 0.257 101 V C 0.874 176.984 176.094 0.027 0.000 1.057 101 V CA -0.400 61.917 62.300 0.029 0.000 1.013 101 V CB 0.432 32.274 31.823 0.031 0.000 1.069 101 V HN 0.874 nan 8.190 nan 0.000 0.484 102 A N 3.969 126.807 122.820 0.030 0.000 2.305 102 A HA 0.499 4.820 4.320 0.002 0.000 0.322 102 A C 0.023 177.627 177.584 0.033 0.000 1.187 102 A CA -0.614 51.445 52.037 0.036 0.000 0.825 102 A CB 0.745 19.770 19.000 0.041 0.000 1.164 102 A HN 0.738 nan 8.150 nan 0.000 0.498 103 D N 2.620 123.043 120.400 0.038 0.000 2.338 103 D HA 0.152 4.793 4.640 0.002 0.000 0.255 103 D C 0.939 177.260 176.300 0.035 0.000 1.237 103 D CA 0.249 54.270 54.000 0.035 0.000 0.883 103 D CB 0.864 41.688 40.800 0.040 0.000 1.087 103 D HN 0.355 nan 8.370 nan 0.000 0.485 104 S N 2.749 118.465 115.700 0.028 0.000 2.359 104 S HA -0.194 4.276 4.470 0.002 0.000 0.223 104 S C 1.968 176.583 174.600 0.026 0.000 1.039 104 S CA 1.104 59.319 58.200 0.026 0.000 1.042 104 S CB -0.274 62.938 63.200 0.019 0.000 0.915 104 S HN 0.577 nan 8.310 nan 0.000 0.439 105 V N 2.337 122.265 119.914 0.024 0.000 2.913 105 V HA 0.014 4.134 4.120 0.002 0.000 0.260 105 V C -0.246 175.864 176.094 0.027 0.000 1.098 105 V CA 1.092 63.405 62.300 0.023 0.000 1.121 105 V CB -0.451 31.384 31.823 0.019 0.000 0.714 105 V HN 0.469 nan 8.190 nan 0.000 0.487 106 N N 0.967 119.687 118.700 0.034 0.000 2.722 106 N HA 0.257 4.998 4.740 0.002 0.000 0.242 106 N C -2.585 172.956 175.510 0.052 0.000 1.398 106 N CA -0.564 52.510 53.050 0.040 0.000 0.755 106 N CB 1.550 40.062 38.487 0.041 0.000 1.268 106 N HN 0.331 nan 8.380 nan 0.000 0.522 107 P HA -0.034 nan 4.420 nan 0.000 0.245 107 P C 1.011 178.361 177.300 0.083 0.000 1.206 107 P CA 0.582 63.720 63.100 0.063 0.000 0.781 107 P CB 0.613 32.346 31.700 0.055 0.000 0.994 108 E N 1.521 121.767 120.200 0.078 0.000 2.005 108 E HA -0.237 4.114 4.350 0.002 0.000 0.198 108 E C 1.998 178.676 176.600 0.129 0.000 1.010 108 E CA 1.342 57.798 56.400 0.093 0.000 0.825 108 E CB -1.124 28.612 29.700 0.061 0.000 0.769 108 E HN 0.304 nan 8.360 nan 0.000 0.456 109 Q N 0.792 120.660 119.800 0.112 0.000 2.135 109 Q HA -0.103 4.238 4.340 0.002 0.000 0.204 109 Q C 2.460 178.584 176.000 0.207 0.000 0.981 109 Q CA 1.869 57.764 55.803 0.153 0.000 0.856 109 Q CB -0.103 28.738 28.738 0.172 0.000 0.902 109 Q HN 0.185 nan 8.270 nan 0.000 0.425 110 S N 0.087 115.877 115.700 0.151 0.000 2.368 110 S HA -0.175 4.296 4.470 0.002 0.000 0.225 110 S C 2.318 176.996 174.600 0.130 0.000 1.030 110 S CA 1.457 59.730 58.200 0.123 0.000 0.999 110 S CB -0.725 62.526 63.200 0.084 0.000 0.844 110 S HN 0.529 nan 8.310 nan 0.000 0.459 111 L N 0.278 121.584 121.223 0.138 0.000 2.141 111 L HA 0.074 4.415 4.340 0.002 0.000 0.209 111 L C 2.243 179.204 176.870 0.150 0.000 1.094 111 L CA 2.161 57.079 54.840 0.129 0.000 0.763 111 L CB -2.004 40.136 42.059 0.135 0.000 0.908 111 L HN 0.540 nan 8.230 nan 0.000 0.437 112 Y N -0.194 120.150 120.300 0.074 0.000 2.114 112 Y HA -0.190 4.360 4.550 0.001 0.000 0.284 112 Y C 2.368 178.310 175.900 0.069 0.000 1.143 112 Y CA 2.300 60.444 58.100 0.074 0.000 1.135 112 Y CB -0.084 38.425 38.460 0.082 0.000 0.980 112 Y HN 0.273 nan 8.280 nan 0.000 0.499 113 L N 0.119 121.487 121.223 0.242 0.000 2.042 113 L HA -0.195 4.146 4.340 0.002 0.000 0.210 113 L C 2.308 179.199 176.870 0.034 0.000 1.076 113 L CA 1.777 56.695 54.840 0.130 0.000 0.749 113 L CB -1.291 40.860 42.059 0.154 0.000 0.893 113 L HN 0.469 nan 8.230 nan 0.000 0.432 114 L N -0.797 120.452 121.223 0.044 0.000 2.043 114 L HA -0.251 4.090 4.340 0.002 0.000 0.212 114 L C 2.303 179.164 176.870 -0.014 0.000 1.075 114 L CA 1.989 56.839 54.840 0.017 0.000 0.752 114 L CB -0.674 41.402 42.059 0.028 0.000 0.891 114 L HN 0.335 nan 8.230 nan 0.000 0.432 115 L N -0.888 120.302 121.223 -0.055 0.000 2.027 115 L HA -0.211 4.130 4.340 0.002 0.000 0.206 115 L C 2.570 179.403 176.870 -0.062 0.000 1.074 115 L CA 1.633 56.416 54.840 -0.095 0.000 0.745 115 L CB -0.654 41.298 42.059 -0.178 0.000 0.898 115 L HN 0.352 nan 8.230 nan 0.000 0.433 116 E N 0.460 120.604 120.200 -0.093 0.000 2.118 116 E HA -0.235 4.116 4.350 0.002 0.000 0.195 116 E C 2.210 178.854 176.600 0.073 0.000 0.992 116 E CA 1.217 57.609 56.400 -0.014 0.000 0.804 116 E CB 0.019 29.696 29.700 -0.039 0.000 0.741 116 E HN 0.468 nan 8.360 nan 0.000 0.458 117 I N 0.193 120.779 120.570 0.027 0.000 2.406 117 I HA -0.209 3.962 4.170 0.002 0.000 0.249 117 I C 2.088 178.215 176.117 0.017 0.000 1.122 117 I CA 0.500 61.805 61.300 0.007 0.000 1.431 117 I CB -0.075 37.929 38.000 0.006 0.000 1.087 117 I HN 0.152 nan 8.210 nan 0.000 0.424 118 L N 0.507 121.765 121.223 0.058 0.000 2.191 118 L HA -0.186 4.154 4.340 0.002 0.000 0.212 118 L C 1.911 178.870 176.870 0.148 0.000 1.103 118 L CA 1.332 56.279 54.840 0.177 0.000 0.769 118 L CB -0.507 41.648 42.059 0.161 0.000 0.908 118 L HN 0.288 nan 8.230 nan 0.000 0.438 119 E N -0.466 119.787 120.200 0.087 0.000 2.511 119 E HA -0.072 4.279 4.350 0.002 0.000 0.196 119 E C 1.912 178.530 176.600 0.031 0.000 1.066 119 E CA 0.235 56.698 56.400 0.106 0.000 0.871 119 E CB 0.110 29.933 29.700 0.205 0.000 0.863 119 E HN 0.539 nan 8.360 nan 0.000 0.520 120 M N -0.230 119.284 119.600 -0.144 0.000 2.541 120 M HA 0.003 4.484 4.480 0.002 0.000 0.252 120 M C 0.117 176.300 176.300 -0.195 0.000 1.125 120 M CA 0.552 55.612 55.300 -0.401 0.000 1.091 120 M CB 0.465 32.812 32.600 -0.423 0.000 1.420 120 M HN -0.030 nan 8.290 nan 0.000 0.486 121 E N 1.479 121.625 120.200 -0.090 0.000 2.468 121 E HA -0.135 4.216 4.350 0.002 0.000 0.264 121 E C -1.049 175.535 176.600 -0.027 0.000 1.069 121 E CA 0.378 56.738 56.400 -0.067 0.000 0.768 121 E CB -0.453 29.208 29.700 -0.064 0.000 1.332 121 E HN 0.229 nan 8.360 nan 0.000 0.398 122 K N -0.080 120.328 120.400 0.013 0.000 2.324 122 K HA 0.411 4.732 4.320 0.002 0.000 0.253 122 K C 0.080 176.703 176.600 0.039 0.000 0.932 122 K CA -0.249 56.035 56.287 -0.006 0.000 0.799 122 K CB 1.379 33.842 32.500 -0.061 0.000 1.154 122 K HN 0.152 nan 8.250 nan 0.000 0.425 123 K N 1.565 121.931 120.400 -0.056 0.000 2.430 123 K HA 0.270 4.591 4.320 0.002 0.000 0.280 123 K C 0.071 176.502 176.600 -0.281 0.000 1.063 123 K CA -0.025 56.121 56.287 -0.235 0.000 1.071 123 K CB -0.414 31.678 32.500 -0.681 0.000 0.899 123 K HN 0.387 nan 8.250 nan 0.000 0.473 124 V N 2.877 122.696 119.914 -0.158 0.000 2.769 124 V HA 0.688 4.809 4.120 0.002 0.000 0.312 124 V C -0.238 175.838 176.094 -0.030 0.000 1.061 124 V CA -0.903 61.331 62.300 -0.110 0.000 0.931 124 V CB 1.862 33.631 31.823 -0.090 0.000 1.010 124 V HN 0.796 nan 8.190 nan 0.000 0.433 125 I N 4.636 125.197 120.570 -0.016 0.000 2.548 125 I HA 0.451 4.622 4.170 0.002 0.000 0.287 125 I C -0.743 175.383 176.117 0.016 0.000 1.103 125 I CA -0.534 60.787 61.300 0.034 0.000 1.049 125 I CB 1.931 39.970 38.000 0.064 0.000 1.232 125 I HN 0.540 nan 8.210 nan 0.000 0.429 126 L N 3.796 125.027 121.223 0.015 0.000 2.322 126 L HA 1.023 5.364 4.340 0.002 0.000 0.279 126 L C -0.245 176.635 176.870 0.017 0.000 1.036 126 L CA -0.382 54.467 54.840 0.015 0.000 0.807 126 L CB 1.711 43.779 42.059 0.015 0.000 1.226 126 L HN 0.614 nan 8.230 nan 0.000 0.433 127 A N 3.607 126.438 122.820 0.018 0.000 2.303 127 A HA 0.595 4.916 4.320 0.002 0.000 0.320 127 A C 0.458 178.052 177.584 0.016 0.000 1.192 127 A CA -0.677 51.368 52.037 0.013 0.000 0.821 127 A CB 1.534 20.540 19.000 0.010 0.000 1.188 127 A HN 0.907 nan 8.150 nan 0.000 0.492 128 M N 2.401 122.010 119.600 0.014 0.000 2.288 128 M HA 0.044 4.525 4.480 0.002 0.000 0.266 128 M C 1.284 177.594 176.300 0.016 0.000 1.072 128 M CA 1.871 57.182 55.300 0.017 0.000 1.132 128 M CB -1.037 31.572 32.600 0.016 0.000 1.386 128 M HN 1.232 nan 8.290 nan 0.000 0.432 136 K N 1.369 121.772 120.400 0.005 0.000 2.515 136 K HA 0.002 4.323 4.320 0.002 0.000 0.196 136 K C 2.085 178.688 176.600 0.005 0.000 1.038 136 K CA 2.176 58.466 56.287 0.005 0.000 0.967 136 K CB -0.957 31.546 32.500 0.005 0.000 0.780 136 K HN 0.927 nan 8.250 nan 0.000 0.483 137 T N -5.616 108.942 114.554 0.006 0.000 3.037 137 T HA 0.393 4.743 4.350 0.002 0.000 0.251 137 T C 1.801 176.504 174.700 0.005 0.000 1.079 137 T CA 1.026 63.130 62.100 0.006 0.000 1.067 137 T CB 0.575 69.448 68.868 0.007 0.000 0.948 137 T HN 1.166 nan 8.240 nan 0.000 0.496 138 G N 1.015 109.818 108.800 0.005 0.000 2.238 138 G HA2 0.030 3.991 3.960 0.002 0.000 0.217 138 G HA3 0.030 3.991 3.960 0.002 0.000 0.217 138 G C 0.509 175.412 174.900 0.005 0.000 0.996 138 G CA 0.071 45.173 45.100 0.004 0.000 0.632 138 G HN 1.020 nan 8.290 nan 0.000 0.503 139 M N 0.216 119.820 119.600 0.006 0.000 2.250 139 M HA 0.705 5.185 4.480 0.002 0.000 0.337 139 M C 0.496 176.800 176.300 0.007 0.000 1.161 139 M CA 1.447 56.751 55.300 0.007 0.000 1.088 139 M CB -0.980 31.626 32.600 0.009 0.000 1.639 139 M HN 1.926 nan 8.290 nan 0.000 0.447 140 K N 2.391 122.795 120.400 0.006 0.000 2.358 140 K HA 0.870 5.190 4.320 0.002 0.000 0.260 140 K C -0.806 175.799 176.600 0.007 0.000 0.956 140 K CA 0.117 56.408 56.287 0.006 0.000 0.834 140 K CB 0.526 33.029 32.500 0.004 0.000 1.102 140 K HN 2.465 nan 8.250 nan 0.000 0.431 141 I N 0.503 121.077 120.570 0.008 0.000 2.330 141 I HA 0.683 4.854 4.170 0.002 0.000 0.289 141 I C 0.334 176.456 176.117 0.008 0.000 1.001 141 I CA -0.435 60.871 61.300 0.010 0.000 1.193 141 I CB 0.404 38.412 38.000 0.012 0.000 1.345 141 I HN 0.890 nan 8.210 nan 0.000 0.461 142 D N 4.274 124.679 120.400 0.008 0.000 2.455 142 D HA 0.492 5.133 4.640 0.002 0.000 0.234 142 D C 1.398 177.704 176.300 0.009 0.000 1.224 142 D CA 0.316 54.320 54.000 0.007 0.000 0.999 142 D CB 0.137 40.940 40.800 0.005 0.000 1.072 142 D HN 1.328 nan 8.370 nan 0.000 0.514 143 R N -0.627 119.878 120.500 0.008 0.000 2.211 143 R HA -0.032 4.309 4.340 0.002 0.000 0.240 143 R C 2.325 178.630 176.300 0.008 0.000 1.144 143 R CA 2.588 58.694 56.100 0.009 0.000 0.992 143 R CB -1.868 28.436 30.300 0.006 0.000 0.869 143 R HN 1.239 nan 8.270 nan 0.000 0.462 144 Y N -0.959 119.345 120.300 0.007 0.000 2.365 144 Y HA 0.250 4.800 4.550 0.002 0.000 0.293 144 Y C 2.778 178.684 175.900 0.009 0.000 1.119 144 Y CA 1.727 59.831 58.100 0.006 0.000 1.203 144 Y CB -1.022 37.441 38.460 0.004 0.000 1.026 144 Y HN 0.660 nan 8.280 nan 0.000 0.549 145 E N 0.621 120.827 120.200 0.010 0.000 2.051 145 E HA -0.048 4.303 4.350 0.002 0.000 0.192 145 E C 2.486 179.098 176.600 0.020 0.000 0.991 145 E CA 2.416 58.823 56.400 0.011 0.000 0.799 145 E CB -1.368 28.337 29.700 0.007 0.000 0.748 145 E HN 1.280 nan 8.360 nan 0.000 0.449 146 L N 0.407 121.644 121.223 0.023 0.000 2.012 146 L HA -0.125 4.216 4.340 0.002 0.000 0.210 146 L C 2.736 179.628 176.870 0.037 0.000 1.073 146 L CA 3.040 57.901 54.840 0.035 0.000 0.748 146 L CB -1.672 40.406 42.059 0.032 0.000 0.891 146 L HN 0.613 nan 8.230 nan 0.000 0.431 147 Q N -0.190 119.624 119.800 0.024 0.000 2.439 147 Q HA -0.176 4.165 4.340 0.002 0.000 0.211 147 Q C 2.434 178.450 176.000 0.027 0.000 0.978 147 Q CA 1.887 57.702 55.803 0.019 0.000 0.897 147 Q CB -0.234 28.509 28.738 0.008 0.000 0.956 147 Q HN 0.818 nan 8.270 nan 0.000 0.483 148 K N -0.815 119.603 120.400 0.031 0.000 1.980 148 K HA -0.146 4.175 4.320 0.002 0.000 0.208 148 K C 1.963 178.598 176.600 0.058 0.000 1.043 148 K CA 1.708 58.016 56.287 0.035 0.000 0.938 148 K CB -1.983 30.532 32.500 0.025 0.000 0.724 148 K HN 0.708 nan 8.250 nan 0.000 0.438 149 H N 0.924 120.041 119.070 0.078 0.000 2.326 149 H HA 0.239 4.796 4.556 0.002 0.000 0.301 149 H C 2.422 177.843 175.328 0.155 0.000 1.081 149 H CA 1.606 57.741 56.048 0.144 0.000 1.334 149 H CB -0.479 29.395 29.762 0.186 0.000 1.385 149 H HN 0.302 nan 8.280 nan 0.000 0.504 150 L N -0.692 120.598 121.223 0.111 0.000 2.027 150 L HA 0.121 4.462 4.340 0.002 0.000 0.206 150 L C 2.611 179.516 176.870 0.057 0.000 1.074 150 L CA 1.159 56.041 54.840 0.069 0.000 0.745 150 L CB -0.396 41.682 42.059 0.032 0.000 0.898 150 L HN 0.749 nan 8.230 nan 0.000 0.433 151 G N 0.936 109.766 108.800 0.050 0.000 2.141 151 G HA2 -0.257 3.704 3.960 0.002 0.000 0.242 151 G HA3 -0.257 3.704 3.960 0.002 0.000 0.242 151 G C -0.003 174.908 174.900 0.018 0.000 0.982 151 G CA 0.351 45.489 45.100 0.064 0.000 0.662 151 G HN 0.461 nan 8.290 nan 0.000 0.527 152 I N -3.635 116.910 120.570 -0.042 0.000 2.994 152 I HA 0.831 5.002 4.170 0.002 0.000 0.306 152 I C -2.711 173.392 176.117 -0.023 0.000 1.195 152 I CA -3.403 57.859 61.300 -0.064 0.000 1.001 152 I CB 1.429 39.320 38.000 -0.182 0.000 1.244 152 I HN -0.135 nan 8.210 nan 0.000 0.437 153 P HA 0.167 nan 4.420 nan 0.000 0.264 153 P C -1.024 176.287 177.300 0.018 0.000 1.179 153 P CA 0.047 63.152 63.100 0.009 0.000 0.763 153 P CB 0.418 32.145 31.700 0.044 0.000 0.806 154 V N 3.743 123.663 119.914 0.011 0.000 2.760 154 V HA 0.501 4.622 4.120 0.002 0.000 0.309 154 V C -0.151 175.948 176.094 0.008 0.000 1.077 154 V CA -0.528 61.778 62.300 0.011 0.000 0.910 154 V CB 2.509 34.338 31.823 0.011 0.000 1.008 154 V HN 0.214 nan 8.190 nan 0.000 0.424 155 V N 3.269 123.187 119.914 0.007 0.000 2.971 155 V HA 0.771 4.892 4.120 0.002 0.000 0.309 155 V C -0.209 175.885 176.094 -0.000 0.000 1.130 155 V CA -0.672 61.628 62.300 0.000 0.000 0.964 155 V CB 1.949 33.768 31.823 -0.007 0.000 1.029 155 V HN 0.909 nan 8.190 nan 0.000 0.427 156 F N 0.857 120.806 119.950 -0.003 0.000 2.421 156 F HA 0.988 5.516 4.527 0.002 0.000 0.337 156 F C 0.397 176.191 175.800 -0.010 0.000 1.105 156 F CA -0.000 57.998 58.000 -0.002 0.000 1.049 156 F CB 0.836 39.836 39.000 0.000 0.000 1.139 156 F HN 0.922 nan 8.300 nan 0.000 0.479 157 T N 0.244 114.792 114.554 -0.010 0.000 2.841 157 T HA 0.794 5.145 4.350 0.002 0.000 0.276 157 T C 0.022 174.716 174.700 -0.009 0.000 1.003 157 T CA -0.293 61.797 62.100 -0.017 0.000 0.995 157 T CB 0.951 69.805 68.868 -0.023 0.000 1.260 157 T HN 1.224 nan 8.240 nan 0.000 0.581 158 S N -0.324 115.369 115.700 -0.012 0.000 2.643 158 S HA 0.552 5.023 4.470 0.002 0.000 0.270 158 S C -0.437 174.160 174.600 -0.005 0.000 1.166 158 S CA -0.502 57.695 58.200 -0.006 0.000 0.815 158 S CB 1.077 64.273 63.200 -0.005 0.000 1.139 158 S HN 1.147 nan 8.310 nan 0.000 0.472 159 S N 1.589 117.289 115.700 -0.001 0.000 2.560 159 S HA 0.311 4.782 4.470 0.002 0.000 0.323 159 S C 1.343 175.941 174.600 -0.003 0.000 1.191 159 S CA -0.052 58.148 58.200 0.000 0.000 1.231 159 S CB -0.613 62.589 63.200 0.004 0.000 1.224 159 S HN 2.134 nan 8.310 nan 0.000 0.545 160 V N 0.561 120.471 119.914 -0.007 0.000 0.922 160 V HA -0.397 3.724 4.120 0.002 0.000 0.044 160 V C 1.786 177.873 176.094 -0.012 0.000 2.417 160 V CA 3.001 65.295 62.300 -0.009 0.000 3.362 160 V CB -3.286 28.534 31.823 -0.005 0.000 1.327 160 V HN 1.274 nan 8.190 nan 0.000 1.064 161 T N -1.252 113.296 114.554 -0.011 0.000 2.897 161 T HA 0.179 4.530 4.350 0.002 0.000 0.271 161 T C 2.761 177.450 174.700 -0.017 0.000 1.084 161 T CA 2.518 64.612 62.100 -0.011 0.000 1.123 161 T CB -0.969 67.894 68.868 -0.009 0.000 0.865 161 T HN 2.777 nan 8.240 nan 0.000 0.496 162 G N 0.643 109.428 108.800 -0.025 0.000 2.187 162 G HA2 -0.151 3.810 3.960 0.002 0.000 0.261 162 G HA3 -0.151 3.810 3.960 0.002 0.000 0.261 162 G C 0.058 174.936 174.900 -0.037 0.000 1.000 162 G CA 0.894 45.972 45.100 -0.037 0.000 0.718 162 G HN 1.271 nan 8.290 nan 0.000 0.519 163 E N -0.552 119.631 120.200 -0.027 0.000 2.373 163 E HA 0.622 4.973 4.350 0.002 0.000 0.267 163 E C 2.012 178.593 176.600 -0.032 0.000 1.032 163 E CA 0.910 57.296 56.400 -0.024 0.000 0.889 163 E CB 0.238 29.929 29.700 -0.015 0.000 0.984 163 E HN 2.115 nan 8.360 nan 0.000 0.425 164 G N -0.528 108.253 108.800 -0.032 0.000 2.328 164 G HA2 -0.198 3.763 3.960 0.002 0.000 0.256 164 G HA3 -0.198 3.763 3.960 0.002 0.000 0.256 164 G C 1.891 176.751 174.900 -0.068 0.000 1.014 164 G CA 1.913 46.990 45.100 -0.038 0.000 0.620 164 G HN 2.013 nan 8.290 nan 0.000 0.530 165 L N -0.406 120.767 121.223 -0.084 0.000 2.089 165 L HA 0.025 4.366 4.340 0.002 0.000 0.213 165 L C 2.661 179.416 176.870 -0.192 0.000 1.079 165 L CA 3.363 58.119 54.840 -0.139 0.000 0.758 165 L CB -1.013 40.961 42.059 -0.142 0.000 0.891 165 L HN 0.509 nan 8.230 nan 0.000 0.433 166 E N -0.353 119.766 120.200 -0.134 0.000 2.086 166 E HA -0.041 4.310 4.350 0.002 0.000 0.190 166 E C 2.446 178.972 176.600 -0.123 0.000 0.975 166 E CA 1.394 57.713 56.400 -0.135 0.000 0.813 166 E CB -0.496 29.202 29.700 -0.003 0.000 0.768 166 E HN 0.856 nan 8.360 nan 0.000 0.457 167 E N 1.608 121.771 120.200 -0.062 0.000 2.160 167 E HA -0.152 4.198 4.350 0.002 0.000 0.195 167 E C 2.361 178.924 176.600 -0.063 0.000 0.991 167 E CA 1.801 58.179 56.400 -0.037 0.000 0.810 167 E CB -1.460 28.228 29.700 -0.020 0.000 0.742 167 E HN 0.240 nan 8.360 nan 0.000 0.466 168 L N 0.571 121.737 121.223 -0.097 0.000 1.988 168 L HA 0.202 4.543 4.340 0.002 0.000 0.207 168 L C 3.104 179.891 176.870 -0.138 0.000 1.071 168 L CA 3.581 58.366 54.840 -0.091 0.000 0.744 168 L CB -2.044 39.959 42.059 -0.093 0.000 0.893 168 L HN 0.736 nan 8.230 nan 0.000 0.433 169 K N -0.126 120.099 120.400 -0.292 0.000 2.074 169 K HA -0.296 4.025 4.320 0.002 0.000 0.209 169 K C 2.123 178.509 176.600 -0.357 0.000 1.048 169 K CA 2.114 58.123 56.287 -0.463 0.000 0.926 169 K CB -1.059 30.789 32.500 -1.085 0.000 0.713 169 K HN 0.869 nan 8.250 nan 0.000 0.444 170 E N -0.087 119.964 120.200 -0.249 0.000 2.072 170 E HA -0.142 4.209 4.350 0.002 0.000 0.191 170 E C 2.569 179.186 176.600 0.028 0.000 0.985 170 E CA 1.584 58.008 56.400 0.039 0.000 0.801 170 E CB -0.154 29.618 29.700 0.121 0.000 0.750 170 E HN 0.525 nan 8.360 nan 0.000 0.452 171 K N 0.887 121.287 120.400 0.001 0.000 2.147 171 K HA -0.108 4.213 4.320 0.002 0.000 0.205 171 K C 1.837 178.482 176.600 0.076 0.000 1.049 171 K CA 1.541 57.849 56.287 0.034 0.000 0.936 171 K CB -0.868 31.650 32.500 0.030 0.000 0.722 171 K HN 0.237 nan 8.250 nan 0.000 0.446 172 I N 1.146 121.739 120.570 0.038 0.000 2.090 172 I HA -0.247 3.924 4.170 0.002 0.000 0.236 172 I C 2.626 178.759 176.117 0.027 0.000 1.064 172 I CA 1.741 63.068 61.300 0.045 0.000 1.324 172 I CB -0.497 37.520 38.000 0.029 0.000 1.044 172 I HN 0.277 nan 8.210 nan 0.000 0.399 173 V N -1.065 118.832 119.914 -0.029 0.000 2.407 173 V HA -0.277 3.844 4.120 0.002 0.000 0.248 173 V C 2.280 178.317 176.094 -0.096 0.000 1.055 173 V CA 2.087 64.288 62.300 -0.165 0.000 1.049 173 V CB -1.043 30.614 31.823 -0.276 0.000 0.662 173 V HN 0.526 nan 8.190 nan 0.000 0.455 174 E N -0.682 119.516 120.200 -0.003 0.000 2.077 174 E HA -0.252 4.099 4.350 0.002 0.000 0.193 174 E C 2.150 178.792 176.600 0.070 0.000 0.989 174 E CA 1.634 58.047 56.400 0.021 0.000 0.800 174 E CB -0.296 29.417 29.700 0.021 0.000 0.746 174 E HN 0.707 nan 8.360 nan 0.000 0.452 175 Y N 0.533 120.814 120.300 -0.032 0.000 2.242 175 Y HA -0.022 4.529 4.550 0.002 0.000 0.291 175 Y C 2.068 177.954 175.900 -0.023 0.000 1.137 175 Y CA 1.075 59.163 58.100 -0.020 0.000 1.181 175 Y CB -0.691 37.760 38.460 -0.016 0.000 0.989 175 Y HN 0.137 nan 8.280 nan 0.000 0.527 176 A N -0.303 122.606 122.820 0.148 0.000 1.972 176 A HA -0.187 4.134 4.320 0.002 0.000 0.219 176 A C 2.240 179.852 177.584 0.047 0.000 1.169 176 A CA 2.260 54.320 52.037 0.039 0.000 0.635 176 A CB -1.157 17.819 19.000 -0.040 0.000 0.810 176 A HN 0.535 nan 8.150 nan 0.000 0.446 177 Q N -0.870 118.951 119.800 0.035 0.000 2.187 177 Q HA 0.228 4.569 4.340 0.002 0.000 0.199 177 Q C 1.461 177.502 176.000 0.069 0.000 0.957 177 Q CA 1.620 57.450 55.803 0.045 0.000 0.857 177 Q CB -1.392 27.364 28.738 0.029 0.000 0.929 177 Q HN 0.932 nan 8.270 nan 0.000 0.453 178 K N 1.410 121.866 120.400 0.093 0.000 2.484 178 K HA 0.089 4.409 4.320 0.002 0.000 0.280 178 K C 0.517 177.185 176.600 0.113 0.000 1.013 178 K CA 0.375 56.715 56.287 0.088 0.000 1.029 178 K CB -0.720 31.820 32.500 0.066 0.000 0.902 178 K HN 0.725 nan 8.250 nan 0.000 0.481 179 N N -0.216 118.529 118.700 0.076 0.000 2.207 179 N HA -0.097 4.644 4.740 0.002 0.000 0.182 179 N C 1.034 176.593 175.510 0.083 0.000 1.020 179 N CA 1.361 54.453 53.050 0.069 0.000 0.858 179 N CB 0.230 38.744 38.487 0.045 0.000 0.991 179 N HN 0.868 nan 8.380 nan 0.000 0.427 180 T N -1.789 112.817 114.554 0.087 0.000 2.919 180 T HA 0.494 4.845 4.350 0.002 0.000 0.282 180 T C 0.178 174.976 174.700 0.164 0.000 1.020 180 T CA -0.908 61.248 62.100 0.093 0.000 0.994 180 T CB 1.183 70.084 68.868 0.054 0.000 1.180 180 T HN -0.007 nan 8.240 nan 0.000 0.566 181 I N 1.197 121.861 120.570 0.158 0.000 2.612 181 I HA 0.259 4.430 4.170 0.002 0.000 0.295 181 I C 1.224 177.449 176.117 0.180 0.000 1.011 181 I CA -0.960 60.493 61.300 0.255 0.000 1.326 181 I CB 0.819 38.945 38.000 0.210 0.000 1.427 181 I HN 0.561 nan 8.210 nan 0.000 0.537 182 L N 2.319 123.679 121.223 0.228 0.000 2.307 182 L HA 0.045 4.386 4.340 0.002 0.000 0.211 182 L C 0.757 177.736 176.870 0.181 0.000 1.099 182 L CA 0.365 55.264 54.840 0.099 0.000 0.816 182 L CB -0.573 41.463 42.059 -0.040 0.000 0.952 182 L HN 0.700 nan 8.230 nan 0.000 0.455 183 H N -0.810 118.285 119.070 0.042 0.000 2.616 183 H HA 0.632 5.189 4.556 0.001 0.000 0.353 183 H C -0.246 175.098 175.328 0.027 0.000 1.170 183 H CA -1.040 55.027 56.048 0.031 0.000 1.212 183 H CB 1.121 30.905 29.762 0.036 0.000 1.653 183 H HN -0.086 nan 8.280 nan 0.000 0.537 184 R N 2.125 122.575 120.500 -0.083 0.000 2.782 184 R HA 0.311 4.652 4.340 0.002 0.000 0.293 184 R C 0.070 176.311 176.300 -0.099 0.000 1.333 184 R CA -0.557 55.453 56.100 -0.150 0.000 1.479 184 R CB -0.819 29.445 30.300 -0.061 0.000 1.306 184 R HN 0.754 nan 8.270 nan 0.000 0.654 185 M N 1.580 121.109 119.600 -0.119 0.000 2.861 185 M HA 0.167 4.648 4.480 0.002 0.000 0.347 185 M C 0.098 176.379 176.300 -0.031 0.000 1.791 185 M CA 0.313 55.602 55.300 -0.018 0.000 1.332 185 M CB -0.281 32.354 32.600 0.059 0.000 2.040 185 M HN 0.575 nan 8.290 nan 0.000 0.463 186 I N 6.697 127.254 120.570 -0.022 0.000 2.692 186 I HA 0.225 4.396 4.170 0.002 0.000 0.285 186 I C -1.175 174.919 176.117 -0.038 0.000 1.191 186 I CA -0.969 60.325 61.300 -0.010 0.000 1.128 186 I CB 0.242 38.243 38.000 0.002 0.000 1.585 186 I HN 0.549 nan 8.210 nan 0.000 0.558 187 L N 5.605 126.770 121.223 -0.096 0.000 2.433 187 L HA 0.245 4.586 4.340 0.002 0.000 0.275 187 L C 0.144 176.803 176.870 -0.351 0.000 1.128 187 L CA 0.558 55.250 54.840 -0.247 0.000 0.875 187 L CB 0.260 42.073 42.059 -0.410 0.000 1.171 187 L HN 0.421 nan 8.230 nan 0.000 0.463 188 D N 3.838 124.097 120.400 -0.236 0.000 2.350 188 D HA -0.007 4.634 4.640 0.002 0.000 0.249 188 D C -0.105 176.032 176.300 -0.272 0.000 1.119 188 D CA 0.275 54.189 54.000 -0.143 0.000 0.886 188 D CB 0.637 41.415 40.800 -0.037 0.000 1.195 188 D HN 0.556 nan 8.370 nan 0.000 0.437 189 Y N 1.285 121.605 120.300 0.034 0.000 2.481 189 Y HA 0.352 4.903 4.550 0.002 0.000 0.247 189 Y C 1.252 177.181 175.900 0.049 0.000 1.151 189 Y CA 0.368 58.492 58.100 0.041 0.000 1.238 189 Y CB 0.888 39.368 38.460 0.034 0.000 1.179 189 Y HN 0.619 nan 8.280 nan 0.000 0.524 190 G N -0.178 108.713 108.800 0.153 0.000 2.357 190 G HA2 0.157 4.118 3.960 0.002 0.000 0.643 190 G HA3 0.157 4.118 3.960 0.002 0.000 0.643 190 G C 0.286 175.246 174.900 0.100 0.000 1.358 190 G CA -0.214 44.952 45.100 0.110 0.000 0.986 190 G HN 0.051 nan 8.290 nan 0.000 0.620 191 E N 0.192 120.437 120.200 0.075 0.000 2.038 191 E HA -0.172 4.179 4.350 0.002 0.000 0.195 191 E C 2.307 178.952 176.600 0.076 0.000 1.000 191 E CA 2.575 59.014 56.400 0.065 0.000 0.803 191 E CB -0.436 29.294 29.700 0.050 0.000 0.750 191 E HN 1.056 nan 8.360 nan 0.000 0.448 192 K N 0.244 120.695 120.400 0.086 0.000 2.009 192 K HA -0.079 4.241 4.320 0.002 0.000 0.210 192 K C 2.163 178.842 176.600 0.131 0.000 1.049 192 K CA 1.817 58.166 56.287 0.104 0.000 0.929 192 K CB -0.781 31.783 32.500 0.107 0.000 0.714 192 K HN 0.279 nan 8.250 nan 0.000 0.440 193 V N 1.695 121.701 119.914 0.153 0.000 2.261 193 V HA -0.218 3.903 4.120 0.002 0.000 0.246 193 V C 2.335 178.469 176.094 0.066 0.000 1.047 193 V CA 2.141 64.516 62.300 0.125 0.000 1.015 193 V CB -0.595 31.320 31.823 0.153 0.000 0.642 193 V HN 0.371 nan 8.190 nan 0.000 0.446 194 E N 0.199 120.458 120.200 0.099 0.000 2.118 194 E HA -0.215 4.136 4.350 0.002 0.000 0.195 194 E C 2.487 179.119 176.600 0.053 0.000 0.992 194 E CA 1.663 58.111 56.400 0.081 0.000 0.804 194 E CB -0.581 29.171 29.700 0.087 0.000 0.741 194 E HN 0.589 nan 8.360 nan 0.000 0.458 195 S N 0.661 116.394 115.700 0.056 0.000 2.359 195 S HA -0.174 4.297 4.470 0.002 0.000 0.224 195 S C 1.739 176.361 174.600 0.037 0.000 1.035 195 S CA 1.140 59.368 58.200 0.047 0.000 1.018 195 S CB 0.056 63.288 63.200 0.053 0.000 0.876 195 S HN 0.116 nan 8.310 nan 0.000 0.448 196 E N 0.943 121.161 120.200 0.029 0.000 2.152 196 E HA 0.012 4.363 4.350 0.002 0.000 0.192 196 E C 2.104 178.698 176.600 -0.009 0.000 0.983 196 E CA 0.783 57.184 56.400 0.002 0.000 0.818 196 E CB -0.439 29.226 29.700 -0.058 0.000 0.758 196 E HN 0.619 nan 8.360 nan 0.000 0.467 197 I N 1.420 121.982 120.570 -0.014 0.000 2.179 197 I HA -0.299 3.872 4.170 0.002 0.000 0.242 197 I C 2.834 178.963 176.117 0.020 0.000 1.088 197 I CA 1.945 63.244 61.300 -0.001 0.000 1.357 197 I CB -0.516 37.489 38.000 0.008 0.000 1.051 197 I HN 0.089 nan 8.210 nan 0.000 0.409 198 K N 1.131 121.546 120.400 0.026 0.000 2.097 198 K HA -0.229 4.092 4.320 0.002 0.000 0.206 198 K C 2.076 178.694 176.600 0.029 0.000 1.049 198 K CA 1.910 58.214 56.287 0.027 0.000 0.933 198 K CB -0.797 31.720 32.500 0.028 0.000 0.717 198 K HN 0.355 nan 8.250 nan 0.000 0.442 199 K N 0.083 120.502 120.400 0.031 0.000 2.148 199 K HA -0.064 4.257 4.320 0.002 0.000 0.204 199 K C 2.055 178.680 176.600 0.042 0.000 1.050 199 K CA 1.279 57.589 56.287 0.038 0.000 0.942 199 K CB -0.204 32.317 32.500 0.035 0.000 0.724 199 K HN 0.200 nan 8.250 nan 0.000 0.446 200 V N 1.510 121.438 119.914 0.022 0.000 2.346 200 V HA -0.170 3.951 4.120 0.002 0.000 0.244 200 V C 1.926 178.034 176.094 0.023 0.000 1.037 200 V CA 1.627 63.924 62.300 -0.006 0.000 1.029 200 V CB -0.348 31.465 31.823 -0.016 0.000 0.663 200 V HN 0.355 nan 8.190 nan 0.000 0.454 201 E N 0.615 120.827 120.200 0.020 0.000 2.097 201 E HA -0.258 4.093 4.350 0.002 0.000 0.196 201 E C 2.031 178.634 176.600 0.005 0.000 1.000 201 E CA 1.570 57.974 56.400 0.008 0.000 0.804 201 E CB -0.277 29.432 29.700 0.014 0.000 0.740 201 E HN 0.568 nan 8.360 nan 0.000 0.454 202 N N 0.318 119.033 118.700 0.026 0.000 2.244 202 N HA -0.132 4.609 4.740 0.002 0.000 0.183 202 N C 1.539 177.060 175.510 0.018 0.000 1.016 202 N CA 0.691 53.751 53.050 0.016 0.000 0.866 202 N CB -0.336 38.167 38.487 0.027 0.000 0.980 202 N HN 0.142 nan 8.380 nan 0.000 0.430 203 F N 1.325 121.221 119.950 -0.090 0.000 2.259 203 F HA 0.082 4.610 4.527 0.001 0.000 0.298 203 F C 1.672 177.385 175.800 -0.146 0.000 1.088 203 F CA 0.770 58.704 58.000 -0.110 0.000 1.358 203 F CB 0.021 38.947 39.000 -0.125 0.000 1.040 203 F HN -0.083 nan 8.300 nan 0.000 0.505 204 L N -0.085 121.129 121.223 -0.014 0.000 2.599 204 L HA 0.071 4.412 4.340 0.002 0.000 0.230 204 L C 2.676 179.449 176.870 -0.162 0.000 1.141 204 L CA 0.475 55.229 54.840 -0.143 0.000 0.877 204 L CB -1.044 40.894 42.059 -0.201 0.000 1.009 204 L HN 0.111 nan 8.230 nan 0.000 0.447 205 R N 0.507 120.922 120.500 -0.143 0.000 2.070 205 R HA -0.196 4.145 4.340 0.002 0.000 0.233 205 R C 1.968 178.186 176.300 -0.138 0.000 1.137 205 R CA 2.202 58.232 56.100 -0.117 0.000 0.945 205 R CB -2.033 28.210 30.300 -0.095 0.000 0.845 205 R HN 0.516 nan 8.270 nan 0.000 0.430 206 D N 0.325 120.611 120.400 -0.189 0.000 2.144 206 D HA 0.155 4.796 4.640 0.002 0.000 0.200 206 D C 1.581 177.779 176.300 -0.170 0.000 0.978 206 D CA 1.578 55.471 54.000 -0.178 0.000 0.833 206 D CB -0.643 40.026 40.800 -0.218 0.000 0.961 206 D HN 0.953 nan 8.370 nan 0.000 0.470 207 K N -0.210 120.063 120.400 -0.212 0.000 2.414 207 K HA 0.574 4.895 4.320 0.002 0.000 0.272 207 K C 0.410 176.934 176.600 -0.128 0.000 0.993 207 K CA 0.313 56.495 56.287 -0.174 0.000 0.964 207 K CB -0.480 31.898 32.500 -0.202 0.000 0.925 207 K HN 0.968 nan 8.250 nan 0.000 0.487 208 K N 1.537 121.880 120.400 -0.095 0.000 2.118 208 K HA 0.826 5.147 4.320 0.002 0.000 0.267 208 K C -0.582 175.984 176.600 -0.056 0.000 0.991 208 K CA -0.593 55.654 56.287 -0.066 0.000 0.916 208 K CB 1.110 33.582 32.500 -0.047 0.000 1.041 208 K HN 0.626 nan 8.250 nan 0.000 0.455 209 L N 0.853 122.057 121.223 -0.032 0.000 2.653 209 L HA 0.472 4.813 4.340 0.002 0.000 0.257 209 L C 0.474 177.365 176.870 0.035 0.000 0.969 209 L CA -0.500 54.344 54.840 0.007 0.000 0.869 209 L CB 2.351 44.405 42.059 -0.008 0.000 1.439 209 L HN 0.980 nan 8.230 nan 0.000 0.414 210 R N 1.847 122.387 120.500 0.066 0.000 2.356 210 R HA 0.337 4.678 4.340 0.002 0.000 0.234 210 R C -0.558 175.788 176.300 0.076 0.000 0.929 210 R CA 0.257 56.389 56.100 0.053 0.000 1.084 210 R CB 0.256 30.579 30.300 0.039 0.000 1.105 210 R HN 0.439 nan 8.270 nan 0.000 0.515 211 I N 0.591 121.240 120.570 0.132 0.000 2.827 211 I HA 0.149 4.320 4.170 0.002 0.000 0.298 211 I C -1.380 174.831 176.117 0.157 0.000 1.235 211 I CA -1.628 59.760 61.300 0.147 0.000 1.021 211 I CB 1.822 39.977 38.000 0.259 0.000 1.259 211 I HN 0.246 nan 8.210 nan 0.000 0.427 212 N N 8.202 126.963 118.700 0.102 0.000 2.411 212 N HA 0.050 4.791 4.740 0.002 0.000 0.261 212 N C -1.957 173.648 175.510 0.160 0.000 1.248 212 N CA -0.654 52.452 53.050 0.093 0.000 0.885 212 N CB 1.062 39.579 38.487 0.051 0.000 1.062 212 N HN 0.425 nan 8.380 nan 0.000 0.471 213 P HA -0.205 nan 4.420 nan 0.000 0.218 213 P C 1.278 178.659 177.300 0.134 0.000 1.146 213 P CA 1.284 64.438 63.100 0.090 0.000 0.813 213 P CB 0.110 31.811 31.700 0.003 0.000 0.778 214 R N -0.861 119.703 120.500 0.107 0.000 2.066 214 R HA -0.180 4.161 4.340 0.002 0.000 0.232 214 R C 2.557 178.904 176.300 0.077 0.000 1.131 214 R CA 1.139 57.289 56.100 0.084 0.000 0.955 214 R CB -1.076 29.266 30.300 0.069 0.000 0.851 214 R HN 0.040 nan 8.270 nan 0.000 0.432 215 Y N 0.361 120.651 120.300 -0.016 0.000 2.165 215 Y HA -0.287 4.264 4.550 0.001 0.000 0.286 215 Y C 1.872 177.649 175.900 -0.204 0.000 1.155 215 Y CA 1.985 60.017 58.100 -0.113 0.000 1.164 215 Y CB -0.471 37.920 38.460 -0.116 0.000 0.978 215 Y HN 0.141 nan 8.280 nan 0.000 0.513 216 F N 0.321 120.204 119.950 -0.111 0.000 2.095 216 F HA -0.220 4.308 4.527 0.001 0.000 0.298 216 F C 2.424 178.144 175.800 -0.134 0.000 1.104 216 F CA 1.711 59.629 58.000 -0.137 0.000 1.232 216 F CB -1.021 38.052 39.000 0.122 0.000 0.987 216 F HN 0.109 nan 8.300 nan 0.000 0.475 217 A N 0.569 123.525 122.820 0.225 0.000 1.883 217 A HA -0.192 4.129 4.320 0.002 0.000 0.217 217 A C 2.325 179.897 177.584 -0.021 0.000 1.186 217 A CA 2.027 54.160 52.037 0.160 0.000 0.624 217 A CB -1.288 17.757 19.000 0.075 0.000 0.822 217 A HN 0.482 nan 8.150 nan 0.000 0.444 218 L N -0.640 120.457 121.223 -0.209 0.000 1.990 218 L HA -0.251 4.090 4.340 0.002 0.000 0.213 218 L C 2.653 179.291 176.870 -0.386 0.000 1.072 218 L CA 1.742 56.369 54.840 -0.354 0.000 0.755 218 L CB -0.538 41.260 42.059 -0.436 0.000 0.889 218 L HN 0.268 nan 8.230 nan 0.000 0.432 219 K N -0.386 119.683 120.400 -0.551 0.000 2.057 219 K HA -0.223 4.098 4.320 0.002 0.000 0.207 219 K C 2.009 178.488 176.600 -0.203 0.000 1.049 219 K CA 1.669 57.654 56.287 -0.503 0.000 0.931 219 K CB -0.904 31.024 32.500 -0.954 0.000 0.714 219 K HN 0.367 nan 8.250 nan 0.000 0.440 220 Y N 1.895 122.055 120.300 -0.233 0.000 2.128 220 Y HA -0.186 4.365 4.550 0.001 0.000 0.284 220 Y C 2.051 177.950 175.900 -0.000 0.000 1.154 220 Y CA 1.465 59.558 58.100 -0.011 0.000 1.149 220 Y CB -0.424 38.087 38.460 0.086 0.000 0.976 220 Y HN -0.097 nan 8.280 nan 0.000 0.505 221 L N -0.270 120.730 121.223 -0.372 0.000 2.131 221 L HA -0.211 4.130 4.340 0.002 0.000 0.210 221 L C 2.183 178.863 176.870 -0.317 0.000 1.092 221 L CA 1.541 56.041 54.840 -0.567 0.000 0.759 221 L CB -0.546 41.108 42.059 -0.676 0.000 0.903 221 L HN 0.193 nan 8.230 nan 0.000 0.435 222 S N -0.449 115.111 115.700 -0.234 0.000 2.603 222 S HA 0.146 4.617 4.470 0.002 0.000 0.220 222 S C 1.371 175.874 174.600 -0.161 0.000 0.967 222 S CA 0.615 58.729 58.200 -0.143 0.000 0.920 222 S CB 0.295 63.408 63.200 -0.144 0.000 0.773 222 S HN 0.637 nan 8.310 nan 0.000 0.529 223 G N 2.617 111.278 108.800 -0.232 0.000 2.176 223 G HA2 -0.282 3.679 3.960 0.002 0.000 0.252 223 G HA3 -0.282 3.679 3.960 0.002 0.000 0.252 223 G C -0.261 174.598 174.900 -0.068 0.000 1.024 223 G CA 0.150 45.080 45.100 -0.284 0.000 0.755 223 G HN 0.569 nan 8.290 nan 0.000 0.507 224 D N -0.146 120.256 120.400 0.004 0.000 2.533 224 D HA 0.294 4.935 4.640 0.002 0.000 0.236 224 D C -0.007 176.373 176.300 0.133 0.000 1.137 224 D CA -0.705 53.339 54.000 0.073 0.000 0.867 224 D CB 0.812 41.665 40.800 0.088 0.000 1.170 224 D HN 0.134 nan 8.370 nan 0.000 0.474 225 P HA -0.156 nan 4.420 nan 0.000 0.218 225 P C 0.742 178.091 177.300 0.080 0.000 1.148 225 P CA 1.018 64.206 63.100 0.146 0.000 0.822 225 P CB 0.189 32.002 31.700 0.189 0.000 0.784 226 E N -1.543 118.630 120.200 -0.044 0.000 2.045 226 E HA -0.057 4.294 4.350 0.002 0.000 0.190 226 E C 1.692 178.108 176.600 -0.307 0.000 0.968 226 E CA 0.569 56.782 56.400 -0.311 0.000 0.813 226 E CB -0.404 28.795 29.700 -0.835 0.000 0.780 226 E HN 0.080 nan 8.360 nan 0.000 0.455 227 F N -0.026 119.768 119.950 -0.260 0.000 2.234 227 F HA -0.132 4.396 4.527 0.002 0.000 0.299 227 F C 2.290 178.010 175.800 -0.134 0.000 1.087 227 F CA 1.137 58.899 58.000 -0.396 0.000 1.340 227 F CB -0.366 38.282 39.000 -0.588 0.000 1.031 227 F HN 0.224 nan 8.300 nan 0.000 0.500 228 Y N 0.073 120.419 120.300 0.077 0.000 2.163 228 Y HA -0.213 4.338 4.550 0.001 0.000 0.288 228 Y C 2.686 178.672 175.900 0.143 0.000 1.136 228 Y CA 1.518 59.707 58.100 0.148 0.000 1.147 228 Y CB -0.930 37.535 38.460 0.007 0.000 0.987 228 Y HN 0.012 nan 8.280 nan 0.000 0.509 229 S N -0.368 115.285 115.700 -0.078 0.000 2.382 229 S HA -0.222 4.249 4.470 0.002 0.000 0.228 229 S C 1.993 176.514 174.600 -0.131 0.000 1.027 229 S CA 1.703 59.807 58.200 -0.161 0.000 0.991 229 S CB -0.451 62.726 63.200 -0.038 0.000 0.823 229 S HN 0.591 nan 8.310 nan 0.000 0.469 230 E N 0.421 120.572 120.200 -0.082 0.000 2.152 230 E HA 0.081 4.432 4.350 0.002 0.000 0.192 230 E C 2.004 178.664 176.600 0.099 0.000 0.983 230 E CA 1.133 57.525 56.400 -0.013 0.000 0.818 230 E CB -0.933 28.735 29.700 -0.054 0.000 0.758 230 E HN 0.547 nan 8.360 nan 0.000 0.467 231 G N -0.087 108.800 108.800 0.145 0.000 2.433 231 G HA2 -0.238 3.723 3.960 0.002 0.000 0.216 231 G HA3 -0.238 3.723 3.960 0.002 0.000 0.216 231 G C 1.683 176.538 174.900 -0.076 0.000 1.186 231 G CA 1.053 46.224 45.100 0.119 0.000 0.779 231 G HN 0.245 nan 8.290 nan 0.000 0.543 232 V N 1.590 121.422 119.914 -0.137 0.000 2.490 232 V HA -0.100 4.021 4.120 0.002 0.000 0.250 232 V C 3.368 179.412 176.094 -0.085 0.000 1.061 232 V CA 2.722 64.931 62.300 -0.152 0.000 1.064 232 V CB -0.907 30.764 31.823 -0.253 0.000 0.670 232 V HN 0.614 nan 8.190 nan 0.000 0.461 233 K N -0.093 120.270 120.400 -0.061 0.000 2.147 233 K HA -0.051 4.270 4.320 0.002 0.000 0.205 233 K C 1.975 178.580 176.600 0.010 0.000 1.049 233 K CA 1.726 57.999 56.287 -0.024 0.000 0.936 233 K CB -0.743 31.745 32.500 -0.020 0.000 0.722 233 K HN 0.531 nan 8.250 nan 0.000 0.446 234 L N -1.827 119.415 121.223 0.031 0.000 2.179 234 L HA 0.145 4.486 4.340 0.002 0.000 0.208 234 L C 2.083 179.070 176.870 0.194 0.000 1.096 234 L CA 1.167 56.063 54.840 0.094 0.000 0.779 234 L CB 0.302 42.428 42.059 0.111 0.000 0.922 234 L HN 0.650 nan 8.230 nan 0.000 0.443 235 G N -1.349 107.503 108.800 0.087 0.000 2.902 235 G HA2 -0.107 3.854 3.960 0.002 0.000 0.215 235 G HA3 -0.107 3.854 3.960 0.002 0.000 0.215 235 G C 0.131 174.821 174.900 -0.351 0.000 0.976 235 G CA -0.658 44.495 45.100 0.088 0.000 0.794 235 G HN 0.034 nan 8.290 nan 0.000 0.557 236 L N 1.898 122.763 121.223 -0.596 0.000 2.483 236 L HA 0.327 4.668 4.340 0.002 0.000 0.275 236 L C -1.653 175.067 176.870 -0.250 0.000 1.220 236 L CA -1.463 52.961 54.840 -0.693 0.000 0.833 236 L CB 0.301 41.903 42.059 -0.761 0.000 1.102 236 L HN -0.048 nan 8.230 nan 0.000 0.490 237 P HA 0.078 nan 4.420 nan 0.000 0.271 237 P C -0.790 176.605 177.300 0.158 0.000 1.218 237 P CA -0.288 62.828 63.100 0.027 0.000 0.780 237 P CB 0.448 32.177 31.700 0.049 0.000 0.901 238 E N 1.242 121.518 120.200 0.125 0.000 2.408 238 E HA 0.201 4.552 4.350 0.002 0.000 0.259 238 E C -0.256 176.488 176.600 0.239 0.000 1.110 238 E CA -0.123 56.406 56.400 0.216 0.000 0.929 238 E CB 0.299 30.090 29.700 0.152 0.000 0.971 238 E HN 0.347 nan 8.360 nan 0.000 0.438 239 L N 1.008 122.409 121.223 0.297 0.000 2.341 239 L HA 0.289 4.629 4.340 0.002 0.000 0.267 239 L C 0.327 177.194 176.870 -0.005 0.000 1.009 239 L CA -0.932 53.956 54.840 0.079 0.000 0.819 239 L CB 1.936 43.956 42.059 -0.065 0.000 1.323 239 L HN 0.576 nan 8.230 nan 0.000 0.425 240 S N -0.243 115.442 115.700 -0.025 0.000 2.600 240 S HA 0.116 4.587 4.470 0.002 0.000 0.265 240 S C 0.716 175.253 174.600 -0.104 0.000 1.325 240 S CA -0.390 57.782 58.200 -0.047 0.000 1.002 240 S CB 0.948 64.125 63.200 -0.039 0.000 0.921 240 S HN 0.724 nan 8.310 nan 0.000 0.554 241 E N 0.922 121.067 120.200 -0.091 0.000 2.110 241 E HA -0.162 4.189 4.350 0.002 0.000 0.193 241 E C 1.792 178.324 176.600 -0.114 0.000 0.988 241 E CA 1.512 57.846 56.400 -0.111 0.000 0.804 241 E CB -0.149 29.506 29.700 -0.075 0.000 0.745 241 E HN 0.751 nan 8.360 nan 0.000 0.458 242 E N 1.178 121.319 120.200 -0.099 0.000 2.047 242 E HA -0.167 4.184 4.350 0.002 0.000 0.191 242 E C 1.861 178.369 176.600 -0.153 0.000 0.987 242 E CA 1.034 57.369 56.400 -0.109 0.000 0.799 242 E CB -0.110 29.535 29.700 -0.092 0.000 0.752 242 E HN 0.266 nan 8.360 nan 0.000 0.449 243 E N 0.532 120.638 120.200 -0.157 0.000 2.049 243 E HA -0.224 4.127 4.350 0.002 0.000 0.198 243 E C 2.224 178.713 176.600 -0.185 0.000 1.007 243 E CA 1.209 57.474 56.400 -0.225 0.000 0.809 243 E CB -0.162 29.489 29.700 -0.081 0.000 0.749 243 E HN 0.132 nan 8.360 nan 0.000 0.450 244 R N 0.339 120.767 120.500 -0.119 0.000 2.091 244 R HA -0.152 4.189 4.340 0.002 0.000 0.238 244 R C 2.455 178.697 176.300 -0.097 0.000 1.136 244 R CA 1.331 57.360 56.100 -0.118 0.000 0.959 244 R CB -0.361 29.765 30.300 -0.291 0.000 0.856 244 R HN 0.225 nan 8.270 nan 0.000 0.437 245 I N -0.252 120.245 120.570 -0.122 0.000 2.179 245 I HA -0.207 3.964 4.170 0.002 0.000 0.242 245 I C 2.582 178.636 176.117 -0.105 0.000 1.088 245 I CA 1.531 62.772 61.300 -0.099 0.000 1.357 245 I CB -0.780 37.164 38.000 -0.093 0.000 1.051 245 I HN 0.338 nan 8.210 nan 0.000 0.409 246 G N 0.173 108.869 108.800 -0.174 0.000 2.476 246 G HA2 -0.287 3.674 3.960 0.002 0.000 0.218 246 G HA3 -0.287 3.674 3.960 0.002 0.000 0.218 246 G C 1.475 176.261 174.900 -0.190 0.000 1.164 246 G CA 0.854 45.821 45.100 -0.222 0.000 0.768 246 G HN 0.237 nan 8.290 nan 0.000 0.560 247 Y N 0.488 120.726 120.300 -0.103 0.000 2.128 247 Y HA -0.085 4.466 4.550 0.002 0.000 0.284 247 Y C 2.924 178.746 175.900 -0.131 0.000 1.154 247 Y CA 1.463 59.488 58.100 -0.125 0.000 1.149 247 Y CB -0.663 37.697 38.460 -0.166 0.000 0.976 247 Y HN 0.131 nan 8.280 nan 0.000 0.505 248 R N 0.358 120.878 120.500 0.033 0.000 2.080 248 R HA -0.186 4.155 4.340 0.002 0.000 0.236 248 R C 2.182 178.487 176.300 0.008 0.000 1.137 248 R CA 1.831 57.923 56.100 -0.013 0.000 0.943 248 R CB -0.669 29.615 30.300 -0.028 0.000 0.846 248 R HN 0.333 nan 8.270 nan 0.000 0.431 249 L N 0.697 121.921 121.223 0.001 0.000 2.013 249 L HA -0.249 4.092 4.340 0.002 0.000 0.212 249 L C 2.656 179.552 176.870 0.044 0.000 1.073 249 L CA 1.452 56.301 54.840 0.016 0.000 0.753 249 L CB -0.539 41.514 42.059 -0.011 0.000 0.890 249 L HN 0.366 nan 8.230 nan 0.000 0.432 250 L N -0.209 121.036 121.223 0.036 0.000 2.012 250 L HA -0.254 4.087 4.340 0.002 0.000 0.210 250 L C 2.506 179.457 176.870 0.135 0.000 1.073 250 L CA 1.541 56.427 54.840 0.077 0.000 0.748 250 L CB -0.118 41.984 42.059 0.071 0.000 0.891 250 L HN 0.134 nan 8.230 nan 0.000 0.431 251 I N -0.173 120.433 120.570 0.060 0.000 2.226 251 I HA -0.297 3.874 4.170 0.002 0.000 0.245 251 I C 2.716 178.941 176.117 0.181 0.000 1.100 251 I CA 1.159 62.464 61.300 0.010 0.000 1.374 251 I CB -0.502 37.315 38.000 -0.304 0.000 1.057 251 I HN 0.365 nan 8.210 nan 0.000 0.413 252 A N 0.686 123.592 122.820 0.143 0.000 1.873 252 A HA -0.263 4.058 4.320 0.002 0.000 0.215 252 A C 2.371 180.107 177.584 0.254 0.000 1.186 252 A CA 1.929 54.111 52.037 0.243 0.000 0.616 252 A CB -0.575 18.565 19.000 0.233 0.000 0.823 252 A HN 0.352 nan 8.150 nan 0.000 0.442 253 K N -0.568 119.937 120.400 0.176 0.000 2.034 253 K HA -0.230 4.091 4.320 0.002 0.000 0.214 253 K C 2.346 179.046 176.600 0.167 0.000 1.051 253 K CA 1.739 58.114 56.287 0.146 0.000 0.931 253 K CB -0.231 32.331 32.500 0.104 0.000 0.715 253 K HN 0.358 nan 8.250 nan 0.000 0.446 254 R N 0.668 121.285 120.500 0.195 0.000 2.073 254 R HA -0.106 4.235 4.340 0.002 0.000 0.234 254 R C 2.402 178.805 176.300 0.173 0.000 1.134 254 R CA 1.664 57.862 56.100 0.162 0.000 0.952 254 R CB -0.253 30.120 30.300 0.122 0.000 0.850 254 R HN 0.272 nan 8.270 nan 0.000 0.433 255 K N -0.033 120.481 120.400 0.190 0.000 2.020 255 K HA -0.241 4.080 4.320 0.002 0.000 0.212 255 K C 2.574 179.327 176.600 0.256 0.000 1.050 255 K CA 2.342 58.712 56.287 0.138 0.000 0.929 255 K CB -0.289 32.207 32.500 -0.006 0.000 0.714 255 K HN 0.192 nan 8.250 nan 0.000 0.443 256 R N 1.052 121.744 120.500 0.321 0.000 2.080 256 R HA -0.193 4.148 4.340 0.002 0.000 0.236 256 R C 2.401 178.814 176.300 0.189 0.000 1.137 256 R CA 2.487 58.752 56.100 0.274 0.000 0.943 256 R CB -1.988 28.424 30.300 0.187 0.000 0.846 256 R HN 0.572 nan 8.270 nan 0.000 0.431 257 E N -0.342 119.952 120.200 0.156 0.000 2.058 257 E HA -0.252 4.099 4.350 0.002 0.000 0.194 257 E C 1.945 178.617 176.600 0.119 0.000 0.997 257 E CA 1.512 57.977 56.400 0.109 0.000 0.801 257 E CB -1.043 28.708 29.700 0.085 0.000 0.746 257 E HN 0.855 nan 8.360 nan 0.000 0.450 258 Y N 0.533 120.854 120.300 0.036 0.000 2.165 258 Y HA -0.205 4.347 4.550 0.002 0.000 0.286 258 Y C 2.589 178.510 175.900 0.035 0.000 1.155 258 Y CA 1.853 59.964 58.100 0.018 0.000 1.164 258 Y CB -0.207 38.249 38.460 -0.006 0.000 0.978 258 Y HN 0.155 nan 8.280 nan 0.000 0.513 259 V N 0.640 120.750 119.914 0.326 0.000 2.233 259 V HA -0.366 3.755 4.120 0.002 0.000 0.247 259 V C 2.074 178.243 176.094 0.125 0.000 1.050 259 V CA 2.440 64.883 62.300 0.238 0.000 1.010 259 V CB -0.738 31.221 31.823 0.227 0.000 0.637 259 V HN 0.449 nan 8.190 nan 0.000 0.444 260 E N 0.348 120.604 120.200 0.093 0.000 2.114 260 E HA -0.298 4.053 4.350 0.002 0.000 0.199 260 E C 2.185 178.788 176.600 0.006 0.000 1.008 260 E CA 1.538 57.965 56.400 0.045 0.000 0.810 260 E CB -0.421 29.301 29.700 0.037 0.000 0.739 260 E HN 0.690 nan 8.360 nan 0.000 0.456 261 N N 1.193 119.873 118.700 -0.033 0.000 2.018 261 N HA -0.186 4.555 4.740 0.002 0.000 0.196 261 N C 1.927 177.384 175.510 -0.087 0.000 1.043 261 N CA 1.851 54.840 53.050 -0.103 0.000 0.856 261 N CB -0.329 38.012 38.487 -0.243 0.000 1.042 261 N HN 0.057 nan 8.380 nan 0.000 0.423 262 V N 1.226 121.096 119.914 -0.073 0.000 2.332 262 V HA -0.190 3.931 4.120 0.002 0.000 0.248 262 V C 2.689 178.789 176.094 0.010 0.000 1.055 262 V CA 1.373 63.664 62.300 -0.015 0.000 1.038 262 V CB -0.405 31.460 31.823 0.070 0.000 0.651 262 V HN 0.211 nan 8.190 nan 0.000 0.450 263 V N 0.226 120.154 119.914 0.024 0.000 2.469 263 V HA -0.278 3.843 4.120 0.002 0.000 0.251 263 V C 2.844 178.944 176.094 0.009 0.000 1.064 263 V CA 2.496 64.811 62.300 0.025 0.000 1.066 263 V CB -1.356 30.487 31.823 0.033 0.000 0.667 263 V HN 0.719 nan 8.190 nan 0.000 0.461 264 K N 0.040 120.438 120.400 -0.004 0.000 2.025 264 K HA -0.083 4.238 4.320 0.002 0.000 0.207 264 K C 1.449 178.042 176.600 -0.011 0.000 1.049 264 K CA 1.258 57.539 56.287 -0.010 0.000 0.933 264 K CB -0.523 31.965 32.500 -0.020 0.000 0.714 264 K HN 0.596 nan 8.250 nan 0.000 0.438 265 E N 0.738 120.927 120.200 -0.018 0.000 1.972 265 E HA 0.448 4.799 4.350 0.002 0.000 0.292 265 E C -0.359 176.239 176.600 -0.003 0.000 1.193 265 E CA 0.206 56.597 56.400 -0.014 0.000 1.228 265 E CB -0.704 28.981 29.700 -0.025 0.000 1.167 265 E HN 0.689 nan 8.360 nan 0.000 0.479 266 A N 0.000 122.821 122.820 0.001 0.000 2.254 266 A HA 0.000 4.321 4.320 0.002 0.000 0.244 266 A CA 0.000 52.041 52.037 0.007 0.000 0.836 266 A CB 0.000 19.006 19.000 0.010 0.000 0.831 266 A HN 0.000 nan 8.150 nan 0.000 0.486