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 2vee_1_H DATA FIRST_RESID 6 DATA SEQUENCE IPGYTYGETE NRAPFNLEDL KLLKEAVMFT AEDEEYIQKA GEVLEDQVEE DATA SEQUENCE ILDTWYGFVG SHPHLLYYFT SPDGTPNEKY LAAVRKRFSR WILDTSNRSY DATA SEQUENCE DQAWLDYQYE IGLRHHRTKK NQTDNVESVP NIGYRYLVAF IYPITATMKP DATA SEQUENCE FLARKGHTPE EVEKMYQAWF KATTLQVALW SYPYVKYGDF 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.216 176.117 0.165 0.000 1.063 6 I CA 0.000 61.359 61.300 0.098 0.000 1.566 6 I CB 0.000 38.011 38.000 0.019 0.000 1.214 7 P HA 0.235 nan 4.420 nan 0.000 0.263 7 P C 1.031 178.433 177.300 0.171 0.000 1.195 7 P CA 0.886 64.067 63.100 0.135 0.000 0.762 7 P CB 0.753 32.517 31.700 0.107 0.000 0.799 8 G N 2.039 110.936 108.800 0.162 0.000 2.225 8 G HA2 -0.304 3.656 3.960 0.001 0.000 0.254 8 G HA3 -0.304 3.656 3.960 0.001 0.000 0.254 8 G C -0.115 174.930 174.900 0.241 0.000 0.988 8 G CA -0.286 44.914 45.100 0.166 0.000 0.625 8 G HN 0.570 nan 8.290 nan 0.000 0.527 9 Y N 2.767 123.152 120.300 0.142 0.000 2.486 9 Y HA 0.464 5.015 4.550 0.001 0.000 0.348 9 Y C 1.313 177.287 175.900 0.123 0.000 1.000 9 Y CA 0.621 58.822 58.100 0.169 0.000 1.253 9 Y CB 0.961 39.499 38.460 0.130 0.000 1.140 9 Y HN 0.309 nan 8.280 nan 0.000 0.526 10 T N 2.272 116.671 114.554 -0.259 0.000 3.380 10 T HA 0.124 4.475 4.350 0.001 0.000 0.289 10 T C -0.356 174.089 174.700 -0.425 0.000 1.012 10 T CA -0.392 61.587 62.100 -0.202 0.000 0.944 10 T CB -1.158 67.724 68.868 0.023 0.000 1.172 10 T HN 0.578 nan 8.240 nan 0.000 0.502 11 Y N 2.212 121.711 120.300 -1.336 0.000 2.802 11 Y HA 0.289 4.839 4.550 0.001 0.000 0.333 11 Y C 1.564 177.187 175.900 -0.462 0.000 1.244 11 Y CA 1.676 59.038 58.100 -1.229 0.000 1.558 11 Y CB -0.189 37.534 38.460 -1.228 0.000 1.233 11 Y HN 0.616 nan 8.280 nan 0.000 0.547 12 G N 3.872 112.538 108.800 -0.224 0.000 2.199 12 G HA2 -0.302 3.658 3.960 0.001 0.000 0.254 12 G HA3 -0.302 3.658 3.960 0.001 0.000 0.254 12 G C -0.001 174.890 174.900 -0.014 0.000 0.982 12 G CA 0.359 45.454 45.100 -0.009 0.000 0.632 12 G HN 0.749 nan 8.290 nan 0.000 0.529 13 E N 0.218 120.392 120.200 -0.043 0.000 3.898 13 E HA 0.444 4.795 4.350 0.001 0.000 0.219 13 E C 0.946 177.538 176.600 -0.013 0.000 1.207 13 E CA 0.190 56.579 56.400 -0.018 0.000 1.240 13 E CB 0.210 29.904 29.700 -0.010 0.000 1.239 13 E HN 0.343 nan 8.360 nan 0.000 0.422 14 T N -1.688 112.860 114.554 -0.011 0.000 3.010 14 T HA -0.007 4.343 4.350 0.001 0.000 0.252 14 T C 0.891 175.582 174.700 -0.015 0.000 1.047 14 T CA 0.305 62.404 62.100 -0.001 0.000 1.140 14 T CB -0.058 68.812 68.868 0.004 0.000 0.885 14 T HN 0.230 nan 8.240 nan 0.000 0.464 15 E N 0.353 120.544 120.200 -0.016 0.000 4.155 15 E HA -0.140 4.210 4.350 0.001 0.000 0.367 15 E C -0.649 175.938 176.600 -0.021 0.000 0.631 15 E CA 0.843 57.232 56.400 -0.018 0.000 1.351 15 E CB -1.973 27.715 29.700 -0.020 0.000 1.759 15 E HN 0.691 nan 8.360 nan 0.000 0.401 16 N N 0.228 118.918 118.700 -0.016 0.000 2.296 16 N HA 0.369 5.109 4.740 0.001 0.000 0.294 16 N C -0.470 175.021 175.510 -0.031 0.000 1.033 16 N CA -0.702 52.344 53.050 -0.006 0.000 0.839 16 N CB 1.772 40.292 38.487 0.056 0.000 1.395 16 N HN 0.004 nan 8.380 nan 0.000 0.479 17 R N 2.048 122.495 120.500 -0.089 0.000 2.438 17 R HA 0.542 4.883 4.340 0.001 0.000 0.287 17 R C -0.468 175.625 176.300 -0.345 0.000 1.077 17 R CA -0.321 55.684 56.100 -0.159 0.000 1.034 17 R CB 0.430 30.646 30.300 -0.140 0.000 0.993 17 R HN 0.609 nan 8.270 nan 0.000 0.459 18 A N 6.180 128.727 122.820 -0.455 0.000 2.498 18 A HA 0.207 4.527 4.320 0.001 0.000 0.239 18 A C -1.544 175.398 177.584 -1.071 0.000 1.068 18 A CA -1.037 50.401 52.037 -0.999 0.000 0.766 18 A CB -0.028 18.418 19.000 -0.923 0.000 1.003 18 A HN 0.870 nan 8.150 nan 0.000 0.497 19 P HA 0.021 nan 4.420 nan 0.000 0.237 19 P C -0.272 176.634 177.300 -0.656 0.000 1.178 19 P CA 0.763 63.254 63.100 -1.014 0.000 0.766 19 P CB -0.316 30.584 31.700 -1.333 0.000 0.876 20 F N 0.320 120.038 119.950 -0.385 0.000 2.480 20 F HA 0.579 5.106 4.527 0.001 0.000 0.329 20 F C 0.367 176.123 175.800 -0.074 0.000 1.091 20 F CA -1.692 56.226 58.000 -0.136 0.000 0.972 20 F CB 0.512 39.504 39.000 -0.015 0.000 1.150 20 F HN -0.243 nan 8.300 nan 0.000 0.467 21 N N 1.931 120.751 118.700 0.200 0.000 2.776 21 N HA 0.400 5.141 4.740 0.001 0.000 0.319 21 N C 0.181 175.792 175.510 0.169 0.000 1.316 21 N CA -0.914 52.220 53.050 0.140 0.000 0.890 21 N CB 0.491 39.021 38.487 0.072 0.000 1.165 21 N HN 0.727 nan 8.380 nan 0.000 0.596 22 L N -1.530 119.767 121.223 0.124 0.000 2.291 22 L HA 0.028 4.368 4.340 0.001 0.000 0.214 22 L C 2.127 179.048 176.870 0.085 0.000 1.120 22 L CA 1.022 55.931 54.840 0.114 0.000 0.799 22 L CB -0.436 41.679 42.059 0.094 0.000 0.925 22 L HN 0.675 nan 8.230 nan 0.000 0.446 23 E N 0.748 120.992 120.200 0.074 0.000 2.047 23 E HA -0.221 4.130 4.350 0.001 0.000 0.191 23 E C 1.683 178.315 176.600 0.054 0.000 0.987 23 E CA 1.517 57.949 56.400 0.054 0.000 0.799 23 E CB -0.068 29.659 29.700 0.046 0.000 0.752 23 E HN 0.329 nan 8.360 nan 0.000 0.449 24 D N 0.136 120.583 120.400 0.078 0.000 2.116 24 D HA -0.198 4.443 4.640 0.001 0.000 0.193 24 D C 1.995 178.317 176.300 0.036 0.000 0.998 24 D CA 1.321 55.365 54.000 0.073 0.000 0.836 24 D CB -0.398 40.495 40.800 0.156 0.000 0.951 24 D HN 0.231 nan 8.370 nan 0.000 0.449 25 L N 1.258 122.519 121.223 0.063 0.000 2.083 25 L HA -0.129 4.212 4.340 0.001 0.000 0.209 25 L C 2.102 178.985 176.870 0.022 0.000 1.083 25 L CA 1.693 56.563 54.840 0.049 0.000 0.752 25 L CB -0.400 41.729 42.059 0.118 0.000 0.899 25 L HN -0.122 nan 8.230 nan 0.000 0.433 26 K N -0.649 119.769 120.400 0.031 0.000 2.025 26 K HA -0.142 4.178 4.320 0.001 0.000 0.207 26 K C 2.067 178.672 176.600 0.009 0.000 1.049 26 K CA 1.647 57.948 56.287 0.023 0.000 0.933 26 K CB -0.194 32.322 32.500 0.027 0.000 0.714 26 K HN 0.406 nan 8.250 nan 0.000 0.438 27 L N 0.837 122.060 121.223 0.001 0.000 2.093 27 L HA -0.184 4.157 4.340 0.001 0.000 0.208 27 L C 2.507 179.357 176.870 -0.035 0.000 1.085 27 L CA 0.448 55.279 54.840 -0.015 0.000 0.755 27 L CB -0.403 41.645 42.059 -0.019 0.000 0.904 27 L HN 0.241 nan 8.230 nan 0.000 0.435 28 L N 0.135 121.329 121.223 -0.047 0.000 2.056 28 L HA -0.162 4.178 4.340 0.001 0.000 0.207 28 L C 2.487 179.321 176.870 -0.060 0.000 1.078 28 L CA 1.738 56.532 54.840 -0.075 0.000 0.749 28 L CB -0.510 41.489 42.059 -0.100 0.000 0.901 28 L HN 0.064 nan 8.230 nan 0.000 0.433 29 K N -0.565 119.811 120.400 -0.041 0.000 2.113 29 K HA -0.221 4.099 4.320 0.001 0.000 0.208 29 K C 1.976 178.602 176.600 0.044 0.000 1.047 29 K CA 1.913 58.195 56.287 -0.009 0.000 0.928 29 K CB -0.098 32.415 32.500 0.022 0.000 0.716 29 K HN 0.456 nan 8.250 nan 0.000 0.446 30 E N -0.113 120.098 120.200 0.018 0.000 2.107 30 E HA -0.126 4.224 4.350 0.001 0.000 0.191 30 E C 1.915 178.509 176.600 -0.010 0.000 0.982 30 E CA 0.821 57.229 56.400 0.013 0.000 0.809 30 E CB -0.012 29.689 29.700 0.002 0.000 0.756 30 E HN 0.323 nan 8.360 nan 0.000 0.459 31 A N 0.672 123.474 122.820 -0.030 0.000 2.067 31 A HA -0.072 4.248 4.320 0.001 0.000 0.219 31 A C 2.094 179.643 177.584 -0.058 0.000 1.158 31 A CA 0.787 52.794 52.037 -0.049 0.000 0.661 31 A CB 0.083 19.042 19.000 -0.068 0.000 0.801 31 A HN 0.180 nan 8.150 nan 0.000 0.452 32 V N -0.846 119.040 119.914 -0.047 0.000 3.483 32 V HA 0.203 4.323 4.120 0.001 0.000 0.301 32 V C 0.468 176.545 176.094 -0.029 0.000 1.389 32 V CA 0.594 62.853 62.300 -0.067 0.000 1.101 32 V CB -0.959 30.815 31.823 -0.081 0.000 0.971 32 V HN 0.608 nan 8.190 nan 0.000 0.434 33 M N -0.827 118.771 119.600 -0.003 0.000 2.461 33 M HA -0.230 4.251 4.480 0.001 0.000 0.203 33 M C -0.295 176.028 176.300 0.038 0.000 0.428 33 M CA 0.689 55.988 55.300 -0.002 0.000 0.509 33 M CB -1.515 31.056 32.600 -0.048 0.000 1.851 33 M HN 0.374 nan 8.290 nan 0.000 0.834 34 F N 0.995 120.903 119.950 -0.071 0.000 2.404 34 F HA 0.635 5.163 4.527 0.001 0.000 0.354 34 F C 0.731 176.498 175.800 -0.055 0.000 1.122 34 F CA 0.466 58.429 58.000 -0.062 0.000 1.080 34 F CB 0.893 39.858 39.000 -0.058 0.000 1.131 34 F HN 0.178 nan 8.300 nan 0.000 0.471 35 T N 1.783 116.164 114.554 -0.289 0.000 2.693 35 T HA 0.603 4.953 4.350 0.001 0.000 0.278 35 T C 0.984 175.518 174.700 -0.278 0.000 0.994 35 T CA -0.226 61.778 62.100 -0.160 0.000 1.033 35 T CB 1.082 69.885 68.868 -0.109 0.000 1.342 35 T HN 0.568 nan 8.240 nan 0.000 0.538 36 A N 0.317 123.050 122.820 -0.144 0.000 1.986 36 A HA -0.086 4.235 4.320 0.001 0.000 0.220 36 A C 2.150 179.636 177.584 -0.164 0.000 1.171 36 A CA 1.665 53.621 52.037 -0.135 0.000 0.640 36 A CB -1.061 17.892 19.000 -0.078 0.000 0.811 36 A HN 0.828 nan 8.150 nan 0.000 0.451 37 E N 0.733 120.848 120.200 -0.142 0.000 2.085 37 E HA -0.184 4.166 4.350 0.001 0.000 0.194 37 E C 1.451 178.030 176.600 -0.035 0.000 0.994 37 E CA 1.453 57.828 56.400 -0.042 0.000 0.801 37 E CB -0.465 29.227 29.700 -0.013 0.000 0.743 37 E HN 0.676 nan 8.360 nan 0.000 0.453 38 D N 0.731 120.928 120.400 -0.338 0.000 2.123 38 D HA -0.118 4.522 4.640 0.001 0.000 0.200 38 D C 1.830 177.898 176.300 -0.386 0.000 0.976 38 D CA 0.583 54.285 54.000 -0.497 0.000 0.831 38 D CB -0.159 39.895 40.800 -1.245 0.000 0.974 38 D HN 0.283 nan 8.370 nan 0.000 0.469 39 E N 0.806 120.737 120.200 -0.448 0.000 2.136 39 E HA -0.244 4.107 4.350 0.001 0.000 0.202 39 E C 2.032 178.546 176.600 -0.143 0.000 1.019 39 E CA 1.223 57.509 56.400 -0.190 0.000 0.819 39 E CB 0.031 29.636 29.700 -0.158 0.000 0.739 39 E HN 0.334 nan 8.360 nan 0.000 0.458 40 E N -0.464 119.631 120.200 -0.174 0.000 2.046 40 E HA -0.163 4.188 4.350 0.001 0.000 0.190 40 E C 1.705 178.140 176.600 -0.276 0.000 0.982 40 E CA 0.892 57.142 56.400 -0.252 0.000 0.800 40 E CB -0.016 29.462 29.700 -0.371 0.000 0.756 40 E HN 0.378 nan 8.360 nan 0.000 0.449 41 Y N -0.183 120.076 120.300 -0.068 0.000 2.457 41 Y HA -0.069 4.482 4.550 0.001 0.000 0.292 41 Y C 2.116 178.025 175.900 0.015 0.000 1.125 41 Y CA 0.259 58.342 58.100 -0.028 0.000 1.254 41 Y CB 0.083 38.527 38.460 -0.027 0.000 1.012 41 Y HN 0.141 nan 8.280 nan 0.000 0.555 42 I N 0.320 120.980 120.570 0.150 0.000 2.394 42 I HA -0.275 3.896 4.170 0.001 0.000 0.251 42 I C 1.996 178.184 176.117 0.119 0.000 1.136 42 I CA 1.621 63.032 61.300 0.186 0.000 1.425 42 I CB -0.276 37.862 38.000 0.230 0.000 1.079 42 I HN 0.221 nan 8.210 nan 0.000 0.425 43 Q N -0.254 119.567 119.800 0.035 0.000 2.123 43 Q HA -0.164 4.176 4.340 0.001 0.000 0.199 43 Q C 2.069 178.066 176.000 -0.005 0.000 0.966 43 Q CA 1.148 56.953 55.803 0.004 0.000 0.845 43 Q CB -0.113 28.600 28.738 -0.042 0.000 0.907 43 Q HN 0.431 nan 8.270 nan 0.000 0.439 44 K N 0.176 120.561 120.400 -0.025 0.000 2.362 44 K HA -0.022 4.298 4.320 0.001 0.000 0.200 44 K C 1.788 178.372 176.600 -0.025 0.000 1.046 44 K CA 0.729 56.999 56.287 -0.028 0.000 0.952 44 K CB 0.091 32.567 32.500 -0.040 0.000 0.753 44 K HN 0.116 nan 8.250 nan 0.000 0.466 45 A N 0.872 123.709 122.820 0.029 0.000 2.016 45 A HA 0.028 4.349 4.320 0.001 0.000 0.217 45 A C 2.220 179.802 177.584 -0.004 0.000 1.162 45 A CA 1.297 53.345 52.037 0.019 0.000 0.662 45 A CB -0.700 18.367 19.000 0.112 0.000 0.812 45 A HN 0.372 nan 8.150 nan 0.000 0.450 46 G N 0.469 109.284 108.800 0.026 0.000 2.587 46 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 46 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 46 G C 1.311 176.207 174.900 -0.006 0.000 1.240 46 G CA 1.085 46.196 45.100 0.017 0.000 0.794 46 G HN 0.514 nan 8.290 nan 0.000 0.580 47 E N 0.304 120.502 120.200 -0.004 0.000 2.086 47 E HA -0.170 4.181 4.350 0.001 0.000 0.205 47 E C 2.820 179.421 176.600 0.002 0.000 1.027 47 E CA 1.555 57.958 56.400 0.006 0.000 0.830 47 E CB -0.849 28.864 29.700 0.023 0.000 0.751 47 E HN 0.345 nan 8.360 nan 0.000 0.456 48 V N 1.416 121.310 119.914 -0.035 0.000 2.358 48 V HA -0.203 3.917 4.120 0.001 0.000 0.246 48 V C 2.497 178.570 176.094 -0.035 0.000 1.047 48 V CA 1.380 63.656 62.300 -0.041 0.000 1.035 48 V CB -0.451 31.291 31.823 -0.136 0.000 0.658 48 V HN 0.174 nan 8.190 nan 0.000 0.452 49 L N -0.467 120.716 121.223 -0.066 0.000 2.270 49 L HA -0.051 4.289 4.340 0.001 0.000 0.210 49 L C 2.485 179.305 176.870 -0.084 0.000 1.104 49 L CA 0.986 55.764 54.840 -0.104 0.000 0.804 49 L CB -0.483 41.468 42.059 -0.180 0.000 0.937 49 L HN 0.389 nan 8.230 nan 0.000 0.450 50 E N 0.843 121.015 120.200 -0.048 0.000 2.049 50 E HA -0.280 4.070 4.350 0.001 0.000 0.198 50 E C 1.491 178.069 176.600 -0.037 0.000 1.007 50 E CA 1.796 58.176 56.400 -0.034 0.000 0.809 50 E CB 0.078 29.769 29.700 -0.015 0.000 0.749 50 E HN 0.478 nan 8.360 nan 0.000 0.450 51 D N -0.088 120.297 120.400 -0.025 0.000 2.221 51 D HA -0.170 4.470 4.640 0.001 0.000 0.204 51 D C 1.255 177.536 176.300 -0.033 0.000 0.982 51 D CA 1.042 55.030 54.000 -0.020 0.000 0.857 51 D CB -0.031 40.767 40.800 -0.004 0.000 0.934 51 D HN 0.453 nan 8.370 nan 0.000 0.475 52 Q N 0.073 119.841 119.800 -0.053 0.000 2.219 52 Q HA 0.124 4.465 4.340 0.001 0.000 0.209 52 Q C 1.799 177.700 176.000 -0.165 0.000 0.854 52 Q CA -0.120 55.644 55.803 -0.066 0.000 0.960 52 Q CB 1.124 29.856 28.738 -0.010 0.000 1.116 52 Q HN 0.040 nan 8.270 nan 0.000 0.500 53 V N 1.305 121.126 119.914 -0.155 0.000 2.867 53 V HA -0.205 3.915 4.120 0.001 0.000 0.260 53 V C 1.933 177.896 176.094 -0.219 0.000 1.099 53 V CA 1.563 63.742 62.300 -0.201 0.000 1.122 53 V CB -0.236 31.523 31.823 -0.107 0.000 0.708 53 V HN 0.333 nan 8.190 nan 0.000 0.490 54 E N 0.282 120.385 120.200 -0.161 0.000 2.076 54 E HA -0.166 4.185 4.350 0.001 0.000 0.190 54 E C 2.188 178.676 176.600 -0.185 0.000 0.979 54 E CA 0.974 57.282 56.400 -0.152 0.000 0.807 54 E CB -0.121 29.525 29.700 -0.090 0.000 0.761 54 E HN 0.667 nan 8.360 nan 0.000 0.454 55 E N 0.660 120.765 120.200 -0.157 0.000 2.204 55 E HA -0.051 4.300 4.350 0.001 0.000 0.194 55 E C 2.103 178.516 176.600 -0.312 0.000 0.989 55 E CA 0.429 56.766 56.400 -0.104 0.000 0.824 55 E CB -0.157 29.591 29.700 0.080 0.000 0.756 55 E HN 0.245 nan 8.360 nan 0.000 0.477 56 I N 0.018 120.184 120.570 -0.673 0.000 2.163 56 I HA -0.243 3.927 4.170 0.001 0.000 0.240 56 I C 1.827 177.345 176.117 -0.998 0.000 1.081 56 I CA 0.896 61.463 61.300 -1.221 0.000 1.353 56 I CB -0.133 37.068 38.000 -1.330 0.000 1.054 56 I HN 0.080 nan 8.210 nan 0.000 0.407 57 L N 0.344 121.163 121.223 -0.673 0.000 2.275 57 L HA -0.187 4.153 4.340 0.001 0.000 0.215 57 L C 1.929 178.559 176.870 -0.400 0.000 1.119 57 L CA 1.325 55.832 54.840 -0.554 0.000 0.790 57 L CB -0.617 41.143 42.059 -0.499 0.000 0.919 57 L HN 0.230 nan 8.230 nan 0.000 0.443 58 D N -1.054 119.189 120.400 -0.263 0.000 2.117 58 D HA -0.139 4.501 4.640 0.001 0.000 0.198 58 D C 2.090 178.385 176.300 -0.009 0.000 0.982 58 D CA 1.779 55.723 54.000 -0.093 0.000 0.828 58 D CB -0.177 40.592 40.800 -0.052 0.000 0.967 58 D HN 0.282 nan 8.370 nan 0.000 0.464 59 T N 0.296 114.803 114.554 -0.078 0.000 2.746 59 T HA -0.142 4.208 4.350 0.001 0.000 0.267 59 T C 1.652 176.480 174.700 0.214 0.000 1.039 59 T CA 0.726 62.852 62.100 0.044 0.000 1.142 59 T CB -0.181 68.704 68.868 0.030 0.000 0.866 59 T HN 0.229 nan 8.240 nan 0.000 0.444 60 W N 0.342 121.666 121.300 0.040 0.000 2.436 60 W HA 0.158 4.818 4.660 0.000 0.000 0.284 60 W C 1.854 178.541 176.519 0.280 0.000 1.225 60 W CA -0.374 57.044 57.345 0.121 0.000 1.271 60 W CB -1.112 28.328 29.460 -0.034 0.000 1.114 60 W HN 0.297 nan 8.180 nan 0.000 0.559 61 Y N 0.296 120.682 120.300 0.143 0.000 2.395 61 Y HA 0.056 4.606 4.550 0.001 0.000 0.293 61 Y C 2.546 178.488 175.900 0.069 0.000 1.123 61 Y CA 0.730 58.850 58.100 0.033 0.000 1.227 61 Y CB -1.345 37.071 38.460 -0.074 0.000 1.012 61 Y HN -0.080 nan 8.280 nan 0.000 0.552 62 G N -0.738 108.225 108.800 0.271 0.000 2.422 62 G HA2 -0.305 3.655 3.960 0.001 0.000 0.218 62 G HA3 -0.305 3.655 3.960 0.001 0.000 0.218 62 G C 1.663 176.732 174.900 0.282 0.000 1.146 62 G CA 0.787 46.017 45.100 0.218 0.000 0.769 62 G HN 0.378 nan 8.290 nan 0.000 0.547 63 F N 1.245 121.312 119.950 0.196 0.000 2.098 63 F HA 0.039 4.566 4.527 0.001 0.000 0.294 63 F C 2.639 178.571 175.800 0.221 0.000 1.107 63 F CA 0.966 59.086 58.000 0.200 0.000 1.234 63 F CB -0.500 38.587 39.000 0.145 0.000 1.002 63 F HN -0.010 nan 8.300 nan 0.000 0.472 64 V N 0.537 120.458 119.914 0.011 0.000 2.332 64 V HA -0.234 3.887 4.120 0.001 0.000 0.248 64 V C 2.655 178.702 176.094 -0.078 0.000 1.055 64 V CA 2.027 64.274 62.300 -0.088 0.000 1.038 64 V CB -1.670 30.199 31.823 0.076 0.000 0.651 64 V HN 0.546 nan 8.190 nan 0.000 0.450 65 G N -0.443 108.329 108.800 -0.047 0.000 2.650 65 G HA2 -0.128 3.832 3.960 0.001 0.000 0.214 65 G HA3 -0.128 3.832 3.960 0.001 0.000 0.214 65 G C 1.618 176.507 174.900 -0.018 0.000 1.136 65 G CA 0.939 46.009 45.100 -0.051 0.000 0.789 65 G HN 0.651 nan 8.290 nan 0.000 0.536 66 S N -0.746 114.962 115.700 0.013 0.000 2.528 66 S HA 0.169 4.639 4.470 0.001 0.000 0.219 66 S C 0.343 174.819 174.600 -0.208 0.000 0.985 66 S CA -0.318 57.862 58.200 -0.035 0.000 0.914 66 S CB 0.006 63.238 63.200 0.052 0.000 0.776 66 S HN 0.355 nan 8.310 nan 0.000 0.526 67 H N 1.396 120.400 119.070 -0.111 0.000 2.589 67 H HA 0.435 4.991 4.556 0.001 0.000 0.335 67 H C -2.304 172.969 175.328 -0.091 0.000 1.019 67 H CA -1.710 54.285 56.048 -0.088 0.000 1.213 67 H CB 1.793 31.434 29.762 -0.201 0.000 1.472 67 H HN 0.025 nan 8.280 nan 0.000 0.508 68 P HA -0.113 nan 4.420 nan 0.000 0.222 68 P C 0.964 178.296 177.300 0.054 0.000 1.153 68 P CA 1.044 64.174 63.100 0.051 0.000 0.798 68 P CB 0.131 31.858 31.700 0.046 0.000 0.796 69 H N -1.967 117.103 119.070 -0.000 0.000 2.547 69 H HA 0.147 4.704 4.556 0.001 0.000 0.272 69 H C 1.482 176.780 175.328 -0.050 0.000 0.989 69 H CA 0.610 56.608 56.048 -0.084 0.000 1.214 69 H CB -0.918 28.804 29.762 -0.065 0.000 1.389 69 H HN 0.082 nan 8.280 nan 0.000 0.577 70 L N -0.690 120.265 121.223 -0.447 0.000 2.347 70 L HA 0.077 4.418 4.340 0.001 0.000 0.196 70 L C 2.110 179.035 176.870 0.091 0.000 1.072 70 L CA 0.236 54.939 54.840 -0.228 0.000 0.817 70 L CB -0.328 41.518 42.059 -0.354 0.000 1.029 70 L HN 0.234 nan 8.230 nan 0.000 0.478 71 L N -0.006 121.245 121.223 0.045 0.000 2.137 71 L HA -0.302 4.039 4.340 0.001 0.000 0.213 71 L C 2.493 179.448 176.870 0.143 0.000 1.085 71 L CA 1.826 56.734 54.840 0.114 0.000 0.760 71 L CB -0.847 41.226 42.059 0.024 0.000 0.893 71 L HN 0.251 nan 8.230 nan 0.000 0.434 72 Y N -0.311 119.930 120.300 -0.098 0.000 2.144 72 Y HA -0.417 4.133 4.550 0.001 0.000 0.277 72 Y C 2.016 177.757 175.900 -0.266 0.000 1.229 72 Y CA 2.438 60.395 58.100 -0.238 0.000 1.144 72 Y CB -0.928 37.270 38.460 -0.436 0.000 0.953 72 Y HN 0.403 nan 8.280 nan 0.000 0.515 73 Y N -2.100 118.078 120.300 -0.204 0.000 2.571 73 Y HA -0.059 4.491 4.550 0.001 0.000 0.294 73 Y C 1.483 177.140 175.900 -0.405 0.000 1.141 73 Y CA 0.921 58.780 58.100 -0.402 0.000 1.308 73 Y CB -0.522 37.710 38.460 -0.379 0.000 1.002 73 Y HN 0.129 nan 8.280 nan 0.000 0.551 74 F N -0.925 118.999 119.950 -0.043 0.000 2.721 74 F HA 0.085 4.613 4.527 0.000 0.000 0.301 74 F C 1.374 177.234 175.800 0.100 0.000 1.096 74 F CA -0.302 57.699 58.000 0.002 0.000 1.308 74 F CB -0.354 38.535 39.000 -0.184 0.000 1.086 74 F HN -0.223 nan 8.300 nan 0.000 0.587 75 T N -1.417 113.196 114.554 0.098 0.000 2.900 75 T HA 0.221 4.572 4.350 0.001 0.000 0.307 75 T C 0.670 175.371 174.700 0.001 0.000 1.065 75 T CA -0.656 61.465 62.100 0.035 0.000 1.105 75 T CB 1.008 69.860 68.868 -0.028 0.000 0.979 75 T HN -0.035 nan 8.240 nan 0.000 0.544 76 S N 3.358 119.062 115.700 0.007 0.000 2.600 76 S HA 0.218 4.689 4.470 0.001 0.000 0.265 76 S C -1.318 173.258 174.600 -0.041 0.000 1.325 76 S CA -1.082 57.102 58.200 -0.026 0.000 1.002 76 S CB 0.584 63.777 63.200 -0.011 0.000 0.921 76 S HN 0.637 nan 8.310 nan 0.000 0.554 77 P HA -0.108 nan 4.420 nan 0.000 0.223 77 P C 0.567 177.862 177.300 -0.009 0.000 1.144 77 P CA 0.869 63.947 63.100 -0.037 0.000 0.783 77 P CB -0.098 31.580 31.700 -0.037 0.000 0.771 78 D N -1.903 118.493 120.400 -0.005 0.000 2.340 78 D HA 0.079 4.719 4.640 0.001 0.000 0.220 78 D C 1.428 177.738 176.300 0.017 0.000 1.039 78 D CA 0.525 54.529 54.000 0.006 0.000 0.866 78 D CB -0.926 39.875 40.800 0.002 0.000 0.913 78 D HN 0.186 nan 8.370 nan 0.000 0.523 79 G N 0.127 108.940 108.800 0.022 0.000 2.176 79 G HA2 -0.249 3.712 3.960 0.001 0.000 0.253 79 G HA3 -0.249 3.712 3.960 0.001 0.000 0.253 79 G C 0.393 175.313 174.900 0.033 0.000 0.979 79 G CA 0.462 45.587 45.100 0.042 0.000 0.641 79 G HN 0.791 nan 8.290 nan 0.000 0.530 80 T N -0.274 114.293 114.554 0.022 0.000 2.806 80 T HA 0.623 4.974 4.350 0.001 0.000 0.290 80 T C -2.504 172.214 174.700 0.030 0.000 0.966 80 T CA -1.867 60.246 62.100 0.022 0.000 1.060 80 T CB 2.383 71.261 68.868 0.016 0.000 0.927 80 T HN 0.040 nan 8.240 nan 0.000 0.485 81 P HA 0.123 nan 4.420 nan 0.000 0.267 81 P C -0.276 177.059 177.300 0.058 0.000 1.209 81 P CA -0.258 62.868 63.100 0.043 0.000 0.763 81 P CB 0.236 31.934 31.700 -0.003 0.000 0.816 82 N N 3.930 122.702 118.700 0.120 0.000 2.415 82 N HA -0.022 4.719 4.740 0.001 0.000 0.250 82 N C 0.961 176.553 175.510 0.138 0.000 1.127 82 N CA 0.134 53.265 53.050 0.135 0.000 0.945 82 N CB 0.202 38.798 38.487 0.182 0.000 1.196 82 N HN 0.227 nan 8.380 nan 0.000 0.499 83 E N 3.322 123.567 120.200 0.075 0.000 2.085 83 E HA -0.254 4.097 4.350 0.001 0.000 0.194 83 E C 1.267 177.924 176.600 0.096 0.000 0.994 83 E CA 1.097 57.530 56.400 0.055 0.000 0.801 83 E CB -0.002 29.721 29.700 0.038 0.000 0.743 83 E HN 0.687 nan 8.360 nan 0.000 0.453 84 K N 0.017 120.485 120.400 0.115 0.000 2.103 84 K HA -0.206 4.115 4.320 0.001 0.000 0.207 84 K C 2.224 178.954 176.600 0.217 0.000 1.048 84 K CA 1.084 57.449 56.287 0.131 0.000 0.930 84 K CB -0.201 32.357 32.500 0.097 0.000 0.716 84 K HN 0.045 nan 8.250 nan 0.000 0.444 85 Y N 1.587 121.942 120.300 0.091 0.000 2.163 85 Y HA -0.132 4.418 4.550 0.001 0.000 0.288 85 Y C 1.871 177.906 175.900 0.224 0.000 1.136 85 Y CA 1.129 59.319 58.100 0.150 0.000 1.147 85 Y CB -0.565 37.991 38.460 0.161 0.000 0.987 85 Y HN -0.001 nan 8.280 nan 0.000 0.509 86 L N -0.427 120.881 121.223 0.142 0.000 1.989 86 L HA -0.267 4.073 4.340 0.001 0.000 0.211 86 L C 2.724 179.677 176.870 0.137 0.000 1.071 86 L CA 1.562 56.338 54.840 -0.107 0.000 0.749 86 L CB -0.957 40.911 42.059 -0.319 0.000 0.890 86 L HN 0.252 nan 8.230 nan 0.000 0.431 87 A N -0.532 122.372 122.820 0.140 0.000 1.972 87 A HA -0.148 4.173 4.320 0.001 0.000 0.219 87 A C 2.426 180.103 177.584 0.155 0.000 1.169 87 A CA 1.728 53.850 52.037 0.142 0.000 0.635 87 A CB -0.626 18.436 19.000 0.103 0.000 0.810 87 A HN 0.450 nan 8.150 nan 0.000 0.446 88 A N -0.800 122.130 122.820 0.184 0.000 1.898 88 A HA 0.124 4.445 4.320 0.001 0.000 0.214 88 A C 2.151 179.866 177.584 0.217 0.000 1.183 88 A CA 1.469 53.619 52.037 0.189 0.000 0.622 88 A CB -0.671 18.453 19.000 0.206 0.000 0.824 88 A HN 0.342 nan 8.150 nan 0.000 0.444 89 V N 0.094 120.163 119.914 0.257 0.000 2.548 89 V HA -0.188 3.932 4.120 0.001 0.000 0.249 89 V C 2.554 178.871 176.094 0.371 0.000 1.055 89 V CA 1.924 64.407 62.300 0.305 0.000 1.065 89 V CB -0.815 31.209 31.823 0.336 0.000 0.681 89 V HN 0.619 nan 8.190 nan 0.000 0.462 90 R N 0.507 121.193 120.500 0.309 0.000 2.103 90 R HA -0.234 4.107 4.340 0.001 0.000 0.242 90 R C 2.356 178.748 176.300 0.153 0.000 1.142 90 R CA 1.934 58.113 56.100 0.131 0.000 0.960 90 R CB -0.153 30.139 30.300 -0.013 0.000 0.858 90 R HN 0.472 nan 8.270 nan 0.000 0.439 91 K N -0.411 120.079 120.400 0.151 0.000 2.097 91 K HA -0.095 4.225 4.320 0.001 0.000 0.205 91 K C 2.259 178.955 176.600 0.160 0.000 1.050 91 K CA 1.236 57.596 56.287 0.121 0.000 0.938 91 K CB -0.030 32.526 32.500 0.094 0.000 0.718 91 K HN 0.194 nan 8.250 nan 0.000 0.442 92 R N -0.510 120.129 120.500 0.231 0.000 2.115 92 R HA -0.045 4.296 4.340 0.001 0.000 0.226 92 R C 2.068 178.594 176.300 0.376 0.000 1.100 92 R CA 0.851 57.119 56.100 0.279 0.000 0.980 92 R CB -0.163 30.318 30.300 0.302 0.000 0.875 92 R HN 0.122 nan 8.270 nan 0.000 0.445 93 F N 1.005 121.113 119.950 0.263 0.000 2.128 93 F HA -0.164 4.363 4.527 0.001 0.000 0.295 93 F C 2.727 178.805 175.800 0.462 0.000 1.100 93 F CA 1.528 59.744 58.000 0.359 0.000 1.260 93 F CB -0.532 38.642 39.000 0.290 0.000 1.009 93 F HN -0.093 nan 8.300 nan 0.000 0.476 94 S N -0.078 115.937 115.700 0.525 0.000 2.359 94 S HA -0.285 4.185 4.470 0.001 0.000 0.224 94 S C 2.336 177.109 174.600 0.288 0.000 1.035 94 S CA 1.608 60.001 58.200 0.321 0.000 1.018 94 S CB -0.411 62.865 63.200 0.126 0.000 0.876 94 S HN 0.328 nan 8.310 nan 0.000 0.448 95 R N -0.072 120.559 120.500 0.218 0.000 2.120 95 R HA -0.083 4.258 4.340 0.001 0.000 0.234 95 R C 1.871 178.334 176.300 0.272 0.000 1.123 95 R CA 1.885 58.045 56.100 0.099 0.000 0.975 95 R CB -1.160 29.026 30.300 -0.190 0.000 0.866 95 R HN 0.748 nan 8.270 nan 0.000 0.446 96 W N 0.057 121.518 121.300 0.269 0.000 2.436 96 W HA 0.025 4.686 4.660 0.001 0.000 0.284 96 W C 1.342 178.117 176.519 0.426 0.000 1.225 96 W CA 0.970 58.533 57.345 0.363 0.000 1.271 96 W CB -0.053 29.604 29.460 0.328 0.000 1.114 96 W HN 0.062 nan 8.180 nan 0.000 0.559 97 I N 0.768 121.570 120.570 0.387 0.000 2.208 97 I HA -0.364 3.806 4.170 0.001 0.000 0.245 97 I C 2.351 178.532 176.117 0.107 0.000 1.097 97 I CA 1.522 62.955 61.300 0.221 0.000 1.363 97 I CB -0.739 37.440 38.000 0.299 0.000 1.051 97 I HN 0.018 nan 8.210 nan 0.000 0.413 98 L N -0.042 121.247 121.223 0.109 0.000 2.056 98 L HA -0.199 4.142 4.340 0.001 0.000 0.207 98 L C 2.183 179.104 176.870 0.086 0.000 1.078 98 L CA 1.166 56.051 54.840 0.075 0.000 0.749 98 L CB -0.853 41.233 42.059 0.046 0.000 0.901 98 L HN 0.237 nan 8.230 nan 0.000 0.433 99 D N -0.104 120.358 120.400 0.104 0.000 2.123 99 D HA -0.150 4.491 4.640 0.001 0.000 0.196 99 D C 2.195 178.641 176.300 0.242 0.000 0.992 99 D CA 1.718 55.819 54.000 0.168 0.000 0.833 99 D CB -0.220 40.754 40.800 0.290 0.000 0.954 99 D HN 0.257 nan 8.370 nan 0.000 0.455 100 T N 0.188 114.791 114.554 0.082 0.000 2.759 100 T HA -0.126 4.224 4.350 0.001 0.000 0.269 100 T C 2.083 176.965 174.700 0.304 0.000 1.042 100 T CA 1.753 63.937 62.100 0.141 0.000 1.140 100 T CB -0.154 68.573 68.868 -0.235 0.000 0.864 100 T HN 0.219 nan 8.240 nan 0.000 0.455 101 S N 0.793 116.624 115.700 0.218 0.000 2.486 101 S HA 0.143 4.613 4.470 0.001 0.000 0.220 101 S C 1.772 176.442 174.600 0.117 0.000 1.011 101 S CA 0.051 58.361 58.200 0.183 0.000 0.921 101 S CB 0.001 63.294 63.200 0.154 0.000 0.785 101 S HN 0.319 nan 8.310 nan 0.000 0.517 102 N N 0.726 119.499 118.700 0.122 0.000 2.545 102 N HA 0.199 4.939 4.740 0.001 0.000 0.190 102 N C 0.073 175.631 175.510 0.081 0.000 1.043 102 N CA 0.211 53.305 53.050 0.074 0.000 0.879 102 N CB 0.199 38.716 38.487 0.050 0.000 1.210 102 N HN 0.216 nan 8.380 nan 0.000 0.437 103 R N 1.233 121.828 120.500 0.158 0.000 2.641 103 R HA 0.125 4.465 4.340 0.001 0.000 0.269 103 R C 0.202 176.593 176.300 0.153 0.000 1.074 103 R CA -0.060 56.153 56.100 0.188 0.000 1.133 103 R CB 0.312 30.831 30.300 0.365 0.000 1.029 103 R HN -0.032 nan 8.270 nan 0.000 0.488 104 S N 1.926 117.699 115.700 0.123 0.000 2.481 104 S HA 0.086 4.557 4.470 0.001 0.000 0.276 104 S C -0.354 174.319 174.600 0.121 0.000 1.247 104 S CA -0.488 57.744 58.200 0.053 0.000 1.053 104 S CB 0.085 63.320 63.200 0.058 0.000 0.925 104 S HN 0.286 nan 8.310 nan 0.000 0.491 105 Y N 5.387 125.457 120.300 -0.383 0.000 2.604 105 Y HA 0.154 4.704 4.550 0.001 0.000 0.341 105 Y C 0.911 176.720 175.900 -0.151 0.000 1.249 105 Y CA -1.487 56.184 58.100 -0.714 0.000 1.926 105 Y CB -1.300 36.449 38.460 -1.185 0.000 1.941 105 Y HN 0.696 nan 8.280 nan 0.000 0.426 106 D N -1.004 119.548 120.400 0.253 0.000 2.607 106 D HA 0.112 4.752 4.640 0.001 0.000 0.253 106 D C 1.101 177.588 176.300 0.312 0.000 1.171 106 D CA -0.550 53.593 54.000 0.238 0.000 1.084 106 D CB 0.262 41.170 40.800 0.180 0.000 1.203 106 D HN 0.060 nan 8.370 nan 0.000 0.629 107 Q N -0.515 119.415 119.800 0.215 0.000 2.167 107 Q HA 0.063 4.403 4.340 0.001 0.000 0.202 107 Q C 1.899 177.989 176.000 0.150 0.000 0.970 107 Q CA 2.215 58.123 55.803 0.175 0.000 0.855 107 Q CB -0.768 28.033 28.738 0.106 0.000 0.911 107 Q HN 0.555 nan 8.270 nan 0.000 0.438 108 A N -0.808 122.106 122.820 0.157 0.000 1.933 108 A HA -0.170 4.150 4.320 0.001 0.000 0.218 108 A C 1.882 179.448 177.584 -0.030 0.000 1.175 108 A CA 1.313 53.393 52.037 0.072 0.000 0.628 108 A CB -1.167 17.926 19.000 0.155 0.000 0.814 108 A HN 0.699 nan 8.150 nan 0.000 0.444 109 W N 0.637 121.936 121.300 -0.001 0.000 2.354 109 W HA -0.135 4.526 4.660 0.001 0.000 0.315 109 W C 1.786 178.341 176.519 0.060 0.000 1.206 109 W CA 1.918 59.283 57.345 0.032 0.000 1.290 109 W CB -0.361 29.207 29.460 0.179 0.000 1.152 109 W HN 0.239 nan 8.180 nan 0.000 0.489 110 L N 0.408 121.808 121.223 0.294 0.000 2.079 110 L HA -0.241 4.099 4.340 0.001 0.000 0.210 110 L C 2.092 179.043 176.870 0.135 0.000 1.081 110 L CA 1.606 56.595 54.840 0.248 0.000 0.752 110 L CB -0.915 41.405 42.059 0.435 0.000 0.896 110 L HN -0.069 nan 8.230 nan 0.000 0.433 111 D N -1.023 119.396 120.400 0.032 0.000 2.178 111 D HA -0.212 4.429 4.640 0.001 0.000 0.201 111 D C 1.910 178.195 176.300 -0.025 0.000 0.980 111 D CA 1.212 55.196 54.000 -0.027 0.000 0.842 111 D CB -0.051 40.724 40.800 -0.041 0.000 0.948 111 D HN 0.282 nan 8.370 nan 0.000 0.472 112 Y N 1.373 121.500 120.300 -0.289 0.000 2.337 112 Y HA -0.086 4.464 4.550 0.001 0.000 0.293 112 Y C 2.161 177.931 175.900 -0.216 0.000 1.123 112 Y CA 0.834 58.738 58.100 -0.327 0.000 1.201 112 Y CB 0.061 38.189 38.460 -0.554 0.000 1.011 112 Y HN -0.161 nan 8.280 nan 0.000 0.545 113 Q N -0.805 118.896 119.800 -0.165 0.000 2.077 113 Q HA -0.282 4.058 4.340 0.001 0.000 0.206 113 Q C 2.078 178.138 176.000 0.100 0.000 0.989 113 Q CA 2.004 57.800 55.803 -0.010 0.000 0.853 113 Q CB -1.202 27.499 28.738 -0.062 0.000 0.907 113 Q HN 0.640 nan 8.270 nan 0.000 0.418 114 Y N 1.666 121.949 120.300 -0.029 0.000 2.200 114 Y HA -0.206 4.345 4.550 0.001 0.000 0.290 114 Y C 2.342 178.093 175.900 -0.249 0.000 1.137 114 Y CA 1.895 59.919 58.100 -0.126 0.000 1.163 114 Y CB -0.215 38.034 38.460 -0.353 0.000 0.988 114 Y HN 0.138 nan 8.280 nan 0.000 0.518 115 E N 0.499 120.469 120.200 -0.384 0.000 2.085 115 E HA -0.207 4.143 4.350 0.001 0.000 0.194 115 E C 2.050 178.276 176.600 -0.622 0.000 0.994 115 E CA 2.183 58.259 56.400 -0.539 0.000 0.801 115 E CB -0.620 28.765 29.700 -0.526 0.000 0.743 115 E HN 0.623 nan 8.360 nan 0.000 0.453 116 I N -0.242 119.886 120.570 -0.737 0.000 2.252 116 I HA -0.133 4.037 4.170 0.001 0.000 0.245 116 I C 2.393 178.070 176.117 -0.733 0.000 1.102 116 I CA 1.032 61.823 61.300 -0.850 0.000 1.385 116 I CB -0.692 36.629 38.000 -1.132 0.000 1.064 116 I HN 0.276 nan 8.210 nan 0.000 0.414 117 G N 1.360 109.772 108.800 -0.647 0.000 2.440 117 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 117 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 117 G C 1.719 176.534 174.900 -0.142 0.000 1.154 117 G CA 0.592 45.569 45.100 -0.205 0.000 0.767 117 G HN 0.273 nan 8.290 nan 0.000 0.552 118 L N -0.385 120.633 121.223 -0.342 0.000 2.131 118 L HA -0.046 4.295 4.340 0.001 0.000 0.210 118 L C 3.113 179.859 176.870 -0.206 0.000 1.092 118 L CA 0.998 55.646 54.840 -0.320 0.000 0.759 118 L CB -0.257 41.510 42.059 -0.487 0.000 0.903 118 L HN 0.185 nan 8.230 nan 0.000 0.435 119 R N -1.432 118.916 120.500 -0.253 0.000 2.193 119 R HA -0.064 4.277 4.340 0.001 0.000 0.213 119 R C 1.980 178.128 176.300 -0.252 0.000 1.055 119 R CA 0.603 56.553 56.100 -0.251 0.000 0.995 119 R CB -0.159 29.952 30.300 -0.316 0.000 0.893 119 R HN 0.409 nan 8.270 nan 0.000 0.459 120 H N -1.425 117.531 119.070 -0.189 0.000 2.448 120 H HA 0.022 4.579 4.556 0.001 0.000 0.292 120 H C 0.569 175.936 175.328 0.064 0.000 1.035 120 H CA 0.744 56.746 56.048 -0.077 0.000 1.349 120 H CB 0.032 29.775 29.762 -0.031 0.000 1.425 120 H HN 0.132 nan 8.280 nan 0.000 0.539 121 H N 0.243 119.298 119.070 -0.024 0.000 2.544 121 H HA 0.093 4.649 4.556 0.001 0.000 0.365 121 H C 1.658 176.861 175.328 -0.208 0.000 1.268 121 H CA -0.355 55.510 56.048 -0.305 0.000 1.400 121 H CB 0.838 30.227 29.762 -0.622 0.000 1.538 121 H HN 0.177 nan 8.280 nan 0.000 0.597 122 R N 0.284 120.295 120.500 -0.815 0.000 2.189 122 R HA -0.087 4.253 4.340 0.001 0.000 0.223 122 R C 1.221 177.368 176.300 -0.256 0.000 1.092 122 R CA 1.524 57.351 56.100 -0.456 0.000 0.989 122 R CB -0.722 29.308 30.300 -0.450 0.000 0.876 122 R HN 0.521 nan 8.270 nan 0.000 0.457 123 T N 1.268 115.742 114.554 -0.134 0.000 2.624 123 T HA -0.154 4.196 4.350 0.001 0.000 0.268 123 T C 1.500 176.138 174.700 -0.103 0.000 1.041 123 T CA 1.974 64.046 62.100 -0.046 0.000 1.159 123 T CB -0.047 68.826 68.868 0.008 0.000 0.863 123 T HN 0.387 nan 8.240 nan 0.000 0.434 124 K N -0.184 120.141 120.400 -0.126 0.000 2.440 124 K HA 0.202 4.523 4.320 0.001 0.000 0.207 124 K C 0.417 176.936 176.600 -0.136 0.000 1.112 124 K CA -0.221 55.984 56.287 -0.137 0.000 1.036 124 K CB 0.640 33.039 32.500 -0.167 0.000 0.935 124 K HN 0.142 nan 8.250 nan 0.000 0.564 125 K N 2.081 122.397 120.400 -0.140 0.000 2.511 125 K HA -0.108 4.213 4.320 0.001 0.000 0.280 125 K C -0.069 176.454 176.600 -0.128 0.000 1.008 125 K CA 0.673 56.881 56.287 -0.131 0.000 1.050 125 K CB 0.222 32.647 32.500 -0.125 0.000 0.889 125 K HN 0.162 nan 8.250 nan 0.000 0.484 126 N N 1.868 120.494 118.700 -0.123 0.000 2.972 126 N HA -0.212 4.528 4.740 0.001 0.000 0.225 126 N C 0.499 175.909 175.510 -0.166 0.000 0.883 126 N CA 1.628 54.549 53.050 -0.214 0.000 1.010 126 N CB -0.802 37.542 38.487 -0.238 0.000 1.052 126 N HN 0.685 nan 8.380 nan 0.000 0.598 127 Q N 0.001 119.732 119.800 -0.115 0.000 2.123 127 Q HA 0.094 4.435 4.340 0.001 0.000 0.196 127 Q C 1.618 177.581 176.000 -0.062 0.000 0.958 127 Q CA 1.707 57.456 55.803 -0.091 0.000 0.841 127 Q CB -0.010 28.676 28.738 -0.086 0.000 0.915 127 Q HN 0.412 nan 8.270 nan 0.000 0.455 128 T N 1.729 116.256 114.554 -0.045 0.000 2.624 128 T HA -0.168 4.182 4.350 0.001 0.000 0.268 128 T C 1.015 175.728 174.700 0.021 0.000 1.041 128 T CA 1.726 63.824 62.100 -0.004 0.000 1.159 128 T CB -0.266 68.610 68.868 0.014 0.000 0.863 128 T HN 0.267 nan 8.240 nan 0.000 0.434 129 D N 0.538 120.953 120.400 0.026 0.000 2.339 129 D HA 0.087 4.727 4.640 0.001 0.000 0.217 129 D C 0.558 176.842 176.300 -0.027 0.000 1.050 129 D CA 0.040 54.063 54.000 0.039 0.000 0.856 129 D CB -0.418 40.457 40.800 0.125 0.000 0.922 129 D HN 0.312 nan 8.370 nan 0.000 0.518 130 N N 0.529 119.190 118.700 -0.064 0.000 2.696 130 N HA -0.192 4.549 4.740 0.001 0.000 0.256 130 N C -0.699 174.740 175.510 -0.120 0.000 1.031 130 N CA 0.503 53.503 53.050 -0.083 0.000 0.730 130 N CB -1.035 37.423 38.487 -0.047 0.000 0.894 130 N HN 0.116 nan 8.380 nan 0.000 0.544 131 V N -2.438 117.349 119.914 -0.212 0.000 3.103 131 V HA 0.712 4.832 4.120 0.001 0.000 0.318 131 V C 0.269 176.199 176.094 -0.274 0.000 1.114 131 V CA -0.927 61.210 62.300 -0.271 0.000 1.020 131 V CB 2.142 33.686 31.823 -0.466 0.000 1.085 131 V HN 0.213 nan 8.190 nan 0.000 0.446 132 E N 1.182 121.247 120.200 -0.225 0.000 2.133 132 E HA 0.704 5.054 4.350 0.001 0.000 0.274 132 E C -0.604 175.877 176.600 -0.200 0.000 0.930 132 E CA -0.128 56.162 56.400 -0.183 0.000 0.770 132 E CB 1.785 31.416 29.700 -0.116 0.000 1.104 132 E HN 0.882 nan 8.360 nan 0.000 0.403 133 S N 1.482 117.059 115.700 -0.206 0.000 2.724 133 S HA 0.313 4.784 4.470 0.001 0.000 0.278 133 S C -1.118 173.379 174.600 -0.172 0.000 1.190 133 S CA -0.652 57.437 58.200 -0.185 0.000 0.860 133 S CB 0.809 63.887 63.200 -0.203 0.000 1.206 133 S HN 0.402 nan 8.310 nan 0.000 0.507 134 V N 2.020 121.802 119.914 -0.220 0.000 2.694 134 V HA 0.354 4.474 4.120 0.001 0.000 0.306 134 V C -1.490 174.539 176.094 -0.108 0.000 1.054 134 V CA -0.316 61.852 62.300 -0.220 0.000 1.161 134 V CB 0.236 31.769 31.823 -0.483 0.000 0.916 134 V HN 0.817 nan 8.190 nan 0.000 0.490 135 P HA -0.080 nan 4.420 nan 0.000 0.220 135 P C 0.335 177.595 177.300 -0.067 0.000 1.148 135 P CA 1.185 64.242 63.100 -0.071 0.000 0.803 135 P CB 0.143 31.808 31.700 -0.057 0.000 0.782 136 N N -0.588 118.120 118.700 0.014 0.000 2.371 136 N HA 0.232 4.972 4.740 0.001 0.000 0.280 136 N C -1.312 174.326 175.510 0.214 0.000 1.084 136 N CA -0.593 52.483 53.050 0.043 0.000 0.892 136 N CB 1.871 40.356 38.487 -0.003 0.000 1.653 136 N HN -0.251 nan 8.380 nan 0.000 0.480 137 I N 1.963 122.613 120.570 0.134 0.000 2.312 137 I HA 0.255 4.425 4.170 0.001 0.000 0.291 137 I C 1.411 177.636 176.117 0.180 0.000 1.031 137 I CA -0.569 60.690 61.300 -0.069 0.000 1.293 137 I CB 1.052 38.856 38.000 -0.326 0.000 1.403 137 I HN 0.468 nan 8.210 nan 0.000 0.484 138 G N 4.223 113.171 108.800 0.247 0.000 2.340 138 G HA2 -0.087 3.873 3.960 0.001 0.000 0.245 138 G HA3 -0.087 3.873 3.960 0.001 0.000 0.245 138 G C 0.328 175.280 174.900 0.086 0.000 1.294 138 G CA -0.112 45.154 45.100 0.276 0.000 0.896 138 G HN 0.706 nan 8.290 nan 0.000 0.522 139 Y N 2.841 123.069 120.300 -0.120 0.000 2.256 139 Y HA -0.255 4.295 4.550 0.001 0.000 0.288 139 Y C 2.965 178.705 175.900 -0.265 0.000 1.155 139 Y CA 2.211 60.045 58.100 -0.442 0.000 1.203 139 Y CB 0.010 38.121 38.460 -0.583 0.000 0.980 139 Y HN 0.761 nan 8.280 nan 0.000 0.530 140 R N -1.315 119.029 120.500 -0.260 0.000 2.140 140 R HA -0.289 4.051 4.340 0.001 0.000 0.250 140 R C 1.532 177.583 176.300 -0.416 0.000 1.150 140 R CA 2.343 58.223 56.100 -0.367 0.000 0.966 140 R CB -1.522 28.520 30.300 -0.429 0.000 0.869 140 R HN 0.375 nan 8.270 nan 0.000 0.445 141 Y N 0.592 120.776 120.300 -0.193 0.000 2.337 141 Y HA 0.025 4.576 4.550 0.001 0.000 0.293 141 Y C 2.139 177.850 175.900 -0.316 0.000 1.123 141 Y CA 0.385 58.372 58.100 -0.189 0.000 1.201 141 Y CB -0.253 38.053 38.460 -0.256 0.000 1.011 141 Y HN -0.049 nan 8.280 nan 0.000 0.545 142 L N -0.965 120.038 121.223 -0.366 0.000 2.079 142 L HA -0.188 4.152 4.340 0.001 0.000 0.210 142 L C 2.282 178.945 176.870 -0.345 0.000 1.081 142 L CA 1.272 55.861 54.840 -0.418 0.000 0.752 142 L CB -0.938 40.765 42.059 -0.593 0.000 0.896 142 L HN 0.045 nan 8.230 nan 0.000 0.433 143 V N -0.881 118.737 119.914 -0.493 0.000 2.379 143 V HA -0.217 3.903 4.120 0.001 0.000 0.245 143 V C 2.659 178.729 176.094 -0.041 0.000 1.044 143 V CA 1.397 63.526 62.300 -0.285 0.000 1.036 143 V CB -1.255 30.389 31.823 -0.300 0.000 0.664 143 V HN 0.469 nan 8.190 nan 0.000 0.453 144 A N -0.131 122.713 122.820 0.040 0.000 1.908 144 A HA -0.221 4.100 4.320 0.001 0.000 0.218 144 A C 1.991 179.768 177.584 0.322 0.000 1.181 144 A CA 1.867 54.028 52.037 0.205 0.000 0.627 144 A CB -0.820 18.372 19.000 0.319 0.000 0.818 144 A HN 0.450 nan 8.150 nan 0.000 0.445 145 F N 0.146 120.133 119.950 0.063 0.000 2.494 145 F HA -0.066 4.461 4.527 0.001 0.000 0.298 145 F C 1.918 177.720 175.800 0.003 0.000 1.106 145 F CA 0.090 58.130 58.000 0.066 0.000 1.452 145 F CB -0.575 38.458 39.000 0.055 0.000 1.085 145 F HN 0.167 nan 8.300 nan 0.000 0.569 146 I N -1.530 119.119 120.570 0.132 0.000 2.208 146 I HA -0.387 3.783 4.170 0.001 0.000 0.245 146 I C 2.376 178.497 176.117 0.007 0.000 1.097 146 I CA 1.523 62.855 61.300 0.053 0.000 1.363 146 I CB -0.602 37.438 38.000 0.068 0.000 1.051 146 I HN 0.101 nan 8.210 nan 0.000 0.413 147 Y N 2.615 122.886 120.300 -0.048 0.000 2.070 147 Y HA -0.169 4.381 4.550 0.001 0.000 0.279 147 Y C -0.428 175.394 175.900 -0.130 0.000 1.134 147 Y CA 1.849 59.886 58.100 -0.105 0.000 1.113 147 Y CB -1.609 36.802 38.460 -0.083 0.000 0.981 147 Y HN 0.079 nan 8.280 nan 0.000 0.487 148 P HA -0.167 nan 4.420 nan 0.000 0.218 148 P C 1.650 178.793 177.300 -0.262 0.000 1.149 148 P CA 1.594 64.454 63.100 -0.401 0.000 0.817 148 P CB -0.110 31.171 31.700 -0.699 0.000 0.785 149 I N -0.249 120.181 120.570 -0.233 0.000 2.493 149 I HA -0.119 4.051 4.170 0.001 0.000 0.254 149 I C 2.077 178.408 176.117 0.357 0.000 1.160 149 I CA 1.488 62.726 61.300 -0.103 0.000 1.445 149 I CB -1.769 36.155 38.000 -0.128 0.000 1.086 149 I HN 0.024 nan 8.210 nan 0.000 0.433 150 T N 1.122 115.751 114.554 0.124 0.000 2.706 150 T HA 0.043 4.394 4.350 0.001 0.000 0.255 150 T C 2.063 176.894 174.700 0.219 0.000 1.048 150 T CA 1.366 63.583 62.100 0.193 0.000 1.153 150 T CB -0.247 68.460 68.868 -0.269 0.000 0.865 150 T HN 0.379 nan 8.240 nan 0.000 0.414 151 A N 1.789 124.530 122.820 -0.132 0.000 1.969 151 A HA -0.088 4.232 4.320 0.001 0.000 0.218 151 A C 2.514 180.129 177.584 0.052 0.000 1.169 151 A CA 2.107 54.096 52.037 -0.079 0.000 0.635 151 A CB -1.170 17.488 19.000 -0.570 0.000 0.810 151 A HN 0.629 nan 8.150 nan 0.000 0.445 152 T N -3.646 110.972 114.554 0.107 0.000 3.072 152 T HA -0.038 4.312 4.350 0.001 0.000 0.266 152 T C 1.597 176.530 174.700 0.388 0.000 1.127 152 T CA 1.460 63.709 62.100 0.248 0.000 1.107 152 T CB -0.258 68.812 68.868 0.336 0.000 0.910 152 T HN 0.200 nan 8.240 nan 0.000 0.513 153 M N 1.213 121.026 119.600 0.356 0.000 2.254 153 M HA 0.250 4.730 4.480 0.001 0.000 0.265 153 M C 1.996 178.435 176.300 0.230 0.000 1.066 153 M CA 1.226 56.648 55.300 0.204 0.000 1.123 153 M CB -0.491 32.032 32.600 -0.128 0.000 1.388 153 M HN 0.188 nan 8.290 nan 0.000 0.425 154 K N 0.446 120.972 120.400 0.210 0.000 2.034 154 K HA -0.122 4.198 4.320 0.001 0.000 0.214 154 K C -1.059 175.526 176.600 -0.026 0.000 1.051 154 K CA 2.143 58.458 56.287 0.047 0.000 0.931 154 K CB -1.668 30.692 32.500 -0.232 0.000 0.715 154 K HN 0.227 nan 8.250 nan 0.000 0.446 155 P HA -0.114 nan 4.420 nan 0.000 0.216 155 P C 0.788 177.929 177.300 -0.264 0.000 1.150 155 P CA 1.313 64.270 63.100 -0.239 0.000 0.837 155 P CB -0.077 31.372 31.700 -0.417 0.000 0.786 156 F N -1.394 118.495 119.950 -0.102 0.000 2.325 156 F HA -0.043 4.485 4.527 0.001 0.000 0.299 156 F C 2.081 177.817 175.800 -0.105 0.000 1.090 156 F CA 0.857 58.786 58.000 -0.120 0.000 1.392 156 F CB -1.082 37.811 39.000 -0.178 0.000 1.053 156 F HN -0.184 nan 8.300 nan 0.000 0.521 157 L N -0.749 120.514 121.223 0.067 0.000 2.313 157 L HA -0.027 4.313 4.340 0.001 0.000 0.214 157 L C 2.573 179.444 176.870 0.001 0.000 1.119 157 L CA 0.750 55.595 54.840 0.008 0.000 0.809 157 L CB -0.805 41.264 42.059 0.018 0.000 0.933 157 L HN 0.118 nan 8.230 nan 0.000 0.449 158 A N 0.047 122.860 122.820 -0.012 0.000 1.897 158 A HA -0.142 4.178 4.320 0.001 0.000 0.215 158 A C 2.356 179.943 177.584 0.006 0.000 1.181 158 A CA 0.881 52.911 52.037 -0.010 0.000 0.620 158 A CB -0.401 18.568 19.000 -0.053 0.000 0.821 158 A HN 0.229 nan 8.150 nan 0.000 0.443 159 R N -0.542 119.943 120.500 -0.025 0.000 2.198 159 R HA -0.198 4.143 4.340 0.001 0.000 0.258 159 R C 1.375 177.691 176.300 0.026 0.000 1.173 159 R CA 1.890 57.977 56.100 -0.022 0.000 0.991 159 R CB -0.208 30.072 30.300 -0.035 0.000 0.879 159 R HN 0.433 nan 8.270 nan 0.000 0.460 160 K N -0.523 119.927 120.400 0.084 0.000 2.500 160 K HA 0.069 4.390 4.320 0.001 0.000 0.206 160 K C -0.097 176.604 176.600 0.168 0.000 1.034 160 K CA 0.466 56.834 56.287 0.135 0.000 1.179 160 K CB 0.520 33.126 32.500 0.176 0.000 0.884 160 K HN 0.310 nan 8.250 nan 0.000 0.493 161 G N 1.933 110.793 108.800 0.101 0.000 2.314 161 G HA2 -0.251 3.710 3.960 0.001 0.000 0.292 161 G HA3 -0.251 3.710 3.960 0.001 0.000 0.292 161 G C -0.612 174.260 174.900 -0.048 0.000 1.059 161 G CA 0.004 45.114 45.100 0.017 0.000 0.982 161 G HN 0.515 nan 8.290 nan 0.000 0.505 162 H N -0.349 118.726 119.070 0.008 0.000 2.595 162 H HA 0.418 4.975 4.556 0.001 0.000 0.346 162 H C 0.784 176.122 175.328 0.017 0.000 1.181 162 H CA -0.050 56.010 56.048 0.021 0.000 1.242 162 H CB 1.219 31.004 29.762 0.039 0.000 1.652 162 H HN 0.221 nan 8.280 nan 0.000 0.548 163 T N 3.482 118.116 114.554 0.133 0.000 2.946 163 T HA -0.060 4.290 4.350 0.001 0.000 0.312 163 T C -1.417 173.325 174.700 0.070 0.000 1.066 163 T CA -0.876 61.271 62.100 0.078 0.000 1.138 163 T CB 0.361 69.274 68.868 0.075 0.000 1.014 163 T HN 0.463 nan 8.240 nan 0.000 0.544 164 P HA -0.127 nan 4.420 nan 0.000 0.214 164 P C 1.487 178.794 177.300 0.012 0.000 1.163 164 P CA 1.081 64.191 63.100 0.018 0.000 0.889 164 P CB 0.163 31.866 31.700 0.004 0.000 0.790 165 E N -0.560 119.645 120.200 0.008 0.000 2.086 165 E HA -0.273 4.077 4.350 0.001 0.000 0.200 165 E C 2.065 178.643 176.600 -0.036 0.000 1.012 165 E CA 1.507 57.899 56.400 -0.013 0.000 0.812 165 E CB -0.314 29.383 29.700 -0.005 0.000 0.743 165 E HN 0.306 nan 8.360 nan 0.000 0.453 166 E N -0.381 119.834 120.200 0.025 0.000 2.072 166 E HA -0.153 4.197 4.350 0.001 0.000 0.191 166 E C 2.032 178.649 176.600 0.028 0.000 0.985 166 E CA 0.967 57.403 56.400 0.060 0.000 0.801 166 E CB 0.146 29.969 29.700 0.204 0.000 0.750 166 E HN 0.036 nan 8.360 nan 0.000 0.452 167 V N 0.842 120.784 119.914 0.046 0.000 2.287 167 V HA -0.263 3.858 4.120 0.001 0.000 0.248 167 V C 2.284 178.406 176.094 0.046 0.000 1.053 167 V CA 2.089 64.411 62.300 0.037 0.000 1.027 167 V CB -0.478 31.360 31.823 0.026 0.000 0.646 167 V HN 0.257 nan 8.190 nan 0.000 0.447 168 E N 0.600 120.812 120.200 0.020 0.000 2.077 168 E HA -0.199 4.151 4.350 0.001 0.000 0.193 168 E C 2.158 178.784 176.600 0.044 0.000 0.989 168 E CA 1.511 57.943 56.400 0.053 0.000 0.800 168 E CB -0.230 29.481 29.700 0.018 0.000 0.746 168 E HN 0.552 nan 8.360 nan 0.000 0.452 169 K N -0.613 119.710 120.400 -0.130 0.000 2.217 169 K HA -0.019 4.302 4.320 0.001 0.000 0.202 169 K C 2.207 178.710 176.600 -0.161 0.000 1.051 169 K CA 1.177 57.272 56.287 -0.320 0.000 0.952 169 K CB -0.083 31.860 32.500 -0.929 0.000 0.736 169 K HN 0.224 nan 8.250 nan 0.000 0.453 170 M N -0.528 119.069 119.600 -0.006 0.000 2.123 170 M HA -0.163 4.318 4.480 0.001 0.000 0.263 170 M C 2.127 178.573 176.300 0.245 0.000 1.069 170 M CA 1.466 56.857 55.300 0.152 0.000 1.133 170 M CB -0.308 32.367 32.600 0.126 0.000 1.356 170 M HN 0.121 nan 8.290 nan 0.000 0.415 171 Y N 1.650 122.023 120.300 0.121 0.000 2.128 171 Y HA -0.307 4.244 4.550 0.001 0.000 0.284 171 Y C 2.508 178.580 175.900 0.287 0.000 1.154 171 Y CA 1.771 59.991 58.100 0.200 0.000 1.149 171 Y CB -0.413 38.122 38.460 0.125 0.000 0.976 171 Y HN 0.211 nan 8.280 nan 0.000 0.505 172 Q N 0.171 120.070 119.800 0.165 0.000 2.096 172 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 172 Q C 2.553 178.593 176.000 0.067 0.000 0.982 172 Q CA 1.616 57.463 55.803 0.074 0.000 0.850 172 Q CB -0.964 27.810 28.738 0.060 0.000 0.901 172 Q HN 0.642 nan 8.270 nan 0.000 0.422 173 A N 0.451 123.338 122.820 0.111 0.000 1.898 173 A HA -0.157 4.164 4.320 0.001 0.000 0.216 173 A C 1.857 179.606 177.584 0.276 0.000 1.181 173 A CA 0.999 53.133 52.037 0.161 0.000 0.620 173 A CB -1.065 18.030 19.000 0.157 0.000 0.819 173 A HN 0.620 nan 8.150 nan 0.000 0.442 174 W N -0.242 121.129 121.300 0.118 0.000 2.358 174 W HA -0.217 4.444 4.660 0.001 0.000 0.303 174 W C 1.801 178.411 176.519 0.152 0.000 1.208 174 W CA 1.868 59.294 57.345 0.135 0.000 1.274 174 W CB -0.435 29.101 29.460 0.126 0.000 1.138 174 W HN 0.408 nan 8.180 nan 0.000 0.515 175 F N 2.256 122.138 119.950 -0.114 0.000 2.102 175 F HA -0.178 4.349 4.527 0.001 0.000 0.298 175 F C 2.188 177.896 175.800 -0.154 0.000 1.105 175 F CA 2.004 59.868 58.000 -0.227 0.000 1.239 175 F CB -0.818 37.968 39.000 -0.358 0.000 0.991 175 F HN -0.146 nan 8.300 nan 0.000 0.474 176 K N 0.035 120.405 120.400 -0.050 0.000 2.057 176 K HA -0.071 4.249 4.320 0.001 0.000 0.207 176 K C 2.295 178.876 176.600 -0.031 0.000 1.049 176 K CA 1.291 57.527 56.287 -0.085 0.000 0.931 176 K CB -0.485 32.088 32.500 0.122 0.000 0.714 176 K HN 0.285 nan 8.250 nan 0.000 0.440 177 A N 0.893 123.716 122.820 0.004 0.000 1.930 177 A HA -0.115 4.205 4.320 0.001 0.000 0.217 177 A C 2.187 179.650 177.584 -0.201 0.000 1.175 177 A CA 1.780 53.772 52.037 -0.074 0.000 0.627 177 A CB -0.801 18.201 19.000 0.003 0.000 0.815 177 A HN 0.223 nan 8.150 nan 0.000 0.443 178 T N -0.094 114.269 114.554 -0.318 0.000 2.737 178 T HA -0.115 4.235 4.350 0.001 0.000 0.265 178 T C 2.036 176.613 174.700 -0.204 0.000 1.038 178 T CA 1.948 63.880 62.100 -0.279 0.000 1.144 178 T CB -0.602 68.086 68.868 -0.299 0.000 0.866 178 T HN 0.535 nan 8.240 nan 0.000 0.434 179 T N 2.615 117.106 114.554 -0.105 0.000 2.684 179 T HA -0.070 4.280 4.350 0.001 0.000 0.267 179 T C 1.927 176.521 174.700 -0.176 0.000 1.036 179 T CA 1.048 63.088 62.100 -0.099 0.000 1.148 179 T CB -0.567 68.256 68.868 -0.075 0.000 0.863 179 T HN 0.144 nan 8.240 nan 0.000 0.436 180 L N 0.976 122.094 121.223 -0.175 0.000 2.042 180 L HA -0.151 4.189 4.340 0.001 0.000 0.210 180 L C 2.435 179.153 176.870 -0.253 0.000 1.076 180 L CA 1.799 56.535 54.840 -0.175 0.000 0.749 180 L CB -0.567 41.403 42.059 -0.148 0.000 0.893 180 L HN 0.268 nan 8.230 nan 0.000 0.432 181 Q N -1.430 118.152 119.800 -0.364 0.000 2.049 181 Q HA -0.131 4.209 4.340 0.001 0.000 0.198 181 Q C 2.203 177.416 176.000 -1.312 0.000 0.971 181 Q CA 1.681 57.051 55.803 -0.721 0.000 0.833 181 Q CB -0.192 28.195 28.738 -0.586 0.000 0.896 181 Q HN 0.453 nan 8.270 nan 0.000 0.434 182 V N 1.248 120.540 119.914 -1.037 0.000 2.392 182 V HA -0.316 3.804 4.120 0.001 0.000 0.249 182 V C 2.285 178.238 176.094 -0.236 0.000 1.059 182 V CA 1.836 63.717 62.300 -0.698 0.000 1.051 182 V CB -1.033 30.560 31.823 -0.383 0.000 0.658 182 V HN 0.404 nan 8.190 nan 0.000 0.455 183 A N -0.353 122.347 122.820 -0.200 0.000 1.908 183 A HA -0.192 4.129 4.320 0.001 0.000 0.218 183 A C 2.223 179.852 177.584 0.075 0.000 1.181 183 A CA 1.972 53.985 52.037 -0.040 0.000 0.627 183 A CB -0.504 18.432 19.000 -0.107 0.000 0.818 183 A HN 0.518 nan 8.150 nan 0.000 0.445 184 L N -2.018 119.166 121.223 -0.066 0.000 2.109 184 L HA -0.143 4.198 4.340 0.001 0.000 0.207 184 L C 2.290 179.362 176.870 0.336 0.000 1.086 184 L CA 0.536 55.386 54.840 0.017 0.000 0.760 184 L CB -0.425 41.455 42.059 -0.299 0.000 0.910 184 L HN 0.582 nan 8.230 nan 0.000 0.437 185 W N -0.184 121.186 121.300 0.117 0.000 2.721 185 W HA -0.057 4.603 4.660 0.001 0.000 0.245 185 W C 2.740 179.387 176.519 0.214 0.000 1.276 185 W CA 0.793 58.224 57.345 0.143 0.000 1.342 185 W CB -1.506 27.966 29.460 0.020 0.000 1.135 185 W HN 0.299 nan 8.180 nan 0.000 0.654 186 S N -1.351 114.554 115.700 0.341 0.000 2.507 186 S HA -0.230 4.241 4.470 0.001 0.000 0.235 186 S C 1.714 176.343 174.600 0.049 0.000 0.988 186 S CA 0.672 58.808 58.200 -0.106 0.000 0.944 186 S CB -0.976 62.119 63.200 -0.175 0.000 0.762 186 S HN 0.276 nan 8.310 nan 0.000 0.526 187 Y N 4.101 124.418 120.300 0.029 0.000 2.030 187 Y HA -0.075 4.476 4.550 0.001 0.000 0.274 187 Y C -0.703 175.107 175.900 -0.150 0.000 1.153 187 Y CA 2.320 60.279 58.100 -0.235 0.000 1.115 187 Y CB -1.153 37.123 38.460 -0.307 0.000 0.969 187 Y HN 0.276 nan 8.280 nan 0.000 0.488 188 P HA -0.166 nan 4.420 nan 0.000 0.228 188 P C 0.629 177.456 177.300 -0.787 0.000 1.151 188 P CA 1.686 64.542 63.100 -0.408 0.000 0.770 188 P CB -0.323 30.991 31.700 -0.642 0.000 0.786 189 Y N -0.616 119.411 120.300 -0.455 0.000 2.448 189 Y HA 0.044 4.594 4.550 0.001 0.000 0.289 189 Y C 1.563 177.327 175.900 -0.227 0.000 1.114 189 Y CA 0.109 58.044 58.100 -0.276 0.000 1.235 189 Y CB -0.327 37.961 38.460 -0.288 0.000 1.045 189 Y HN -0.310 nan 8.280 nan 0.000 0.554 190 V N 1.857 121.687 119.914 -0.141 0.000 2.546 190 V HA 0.064 4.185 4.120 0.001 0.000 0.284 190 V C 0.107 176.117 176.094 -0.140 0.000 1.050 190 V CA -1.507 60.717 62.300 -0.127 0.000 0.981 190 V CB 1.137 32.905 31.823 -0.091 0.000 0.990 190 V HN 0.117 nan 8.190 nan 0.000 0.474 191 K N 3.499 123.863 120.400 -0.060 0.000 2.530 191 K HA -0.040 4.280 4.320 0.001 0.000 0.280 191 K C -0.170 176.410 176.600 -0.034 0.000 1.004 191 K CA 0.176 56.450 56.287 -0.022 0.000 1.071 191 K CB 0.056 32.558 32.500 0.004 0.000 0.876 191 K HN 0.608 nan 8.250 nan 0.000 0.487 192 Y N 1.705 121.941 120.300 -0.108 0.000 2.881 192 Y HA -0.114 4.437 4.550 0.001 0.000 0.335 192 Y C 1.372 177.245 175.900 -0.044 0.000 1.263 192 Y CA 1.916 59.958 58.100 -0.098 0.000 1.572 192 Y CB 0.045 38.473 38.460 -0.054 0.000 1.237 192 Y HN 0.928 nan 8.280 nan 0.000 0.568 193 G N 4.195 112.614 108.800 -0.635 0.000 2.162 193 G HA2 -0.294 3.667 3.960 0.001 0.000 0.260 193 G HA3 -0.294 3.667 3.960 0.001 0.000 0.260 193 G C 0.416 175.221 174.900 -0.157 0.000 0.976 193 G CA 0.409 45.259 45.100 -0.417 0.000 0.655 193 G HN 0.660 nan 8.290 nan 0.000 0.533 194 D N -1.149 119.188 120.400 -0.106 0.000 2.398 194 D HA 0.295 4.936 4.640 0.001 0.000 0.210 194 D C 0.768 177.062 176.300 -0.010 0.000 1.094 194 D CA -0.340 53.631 54.000 -0.048 0.000 0.839 194 D CB 0.230 41.008 40.800 -0.036 0.000 0.963 194 D HN 0.447 nan 8.370 nan 0.000 0.506 195 F N 0.000 119.856 119.950 -0.157 0.000 2.286 195 F HA 0.000 4.527 4.527 0.001 0.000 0.279 195 F CA 0.000 57.936 58.000 -0.106 0.000 1.383 195 F CB 0.000 38.917 39.000 -0.138 0.000 1.145 195 F HN 0.000 nan 8.300 nan 0.000 0.574