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 2r6n_1_A DATA FIRST_RESID 0 DATA SEQUENCE RAPDSVDYRK KGYVTPVKNQ GQcGSCWAFS SVGALEGQLK KKTGKLLNLS DATA SEQUENCE PQNLVDcVSE NDGcGGGYMT NAFQYVQKNR GIDSEDAYPY VGQEEScMYN DATA SEQUENCE PTGKAAKCRG YREIPEGNEK ALKRAVARVG PVSVAIDASL TSFQFYSKGV DATA SEQUENCE YYDEScNSDN LNHAVLAVGY GIQKGNKHWI IKNSWGENWG NKGYILMARN DATA SEQUENCE KNNAcGIANL ASFPKM 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.309 176.300 0.016 0.000 0.893 0 R CA 0.000 56.104 56.100 0.007 0.000 0.921 0 R CB 0.000 30.301 30.300 0.001 0.000 0.687 1 A N 2.024 124.859 122.820 0.025 0.000 2.340 1 A HA 0.588 4.907 4.320 -0.001 0.000 0.268 1 A C -2.135 175.488 177.584 0.065 0.000 1.100 1 A CA -1.103 50.966 52.037 0.054 0.000 0.803 1 A CB -0.251 18.791 19.000 0.072 0.000 1.043 1 A HN 0.340 nan 8.150 nan 0.000 0.488 2 P HA 0.066 nan 4.420 nan 0.000 0.267 2 P C -0.131 177.240 177.300 0.119 0.000 1.201 2 P CA -0.060 63.062 63.100 0.037 0.000 0.775 2 P CB 0.506 32.180 31.700 -0.045 0.000 0.854 3 D N -0.823 119.608 120.400 0.052 0.000 2.348 3 D HA 0.008 4.647 4.640 -0.001 0.000 0.211 3 D C 0.309 176.651 176.300 0.071 0.000 0.998 3 D CA 1.054 55.103 54.000 0.080 0.000 0.873 3 D CB 0.389 41.189 40.800 -0.001 0.000 0.925 3 D HN 0.230 nan 8.370 nan 0.000 0.524 4 S N 0.120 115.759 115.700 -0.102 0.000 2.546 4 S HA 0.481 4.950 4.470 -0.001 0.000 0.272 4 S C -1.376 172.920 174.600 -0.508 0.000 1.140 4 S CA -0.563 57.456 58.200 -0.303 0.000 0.920 4 S CB 1.685 64.775 63.200 -0.184 0.000 1.083 4 S HN -0.180 nan 8.310 nan 0.000 0.476 5 V N 3.845 123.294 119.914 -0.776 0.000 2.733 5 V HA 0.600 4.719 4.120 -0.001 0.000 0.306 5 V C -1.507 174.259 176.094 -0.546 0.000 1.084 5 V CA -0.674 61.189 62.300 -0.728 0.000 0.905 5 V CB 2.173 33.437 31.823 -0.932 0.000 1.010 5 V HN 0.907 nan 8.190 nan 0.000 0.424 6 D N 2.403 122.518 120.400 -0.476 0.000 2.336 6 D HA 0.313 4.953 4.640 -0.001 0.000 0.248 6 D C -0.003 176.118 176.300 -0.300 0.000 1.326 6 D CA -0.358 53.471 54.000 -0.285 0.000 0.973 6 D CB 1.103 41.797 40.800 -0.177 0.000 1.255 6 D HN 0.426 nan 8.370 nan 0.000 0.558 7 Y N 1.887 122.120 120.300 -0.110 0.000 2.483 7 Y HA -0.022 4.527 4.550 -0.001 0.000 0.291 7 Y C 2.254 178.145 175.900 -0.015 0.000 1.143 7 Y CA 0.862 58.887 58.100 -0.125 0.000 1.289 7 Y CB 0.073 38.479 38.460 -0.090 0.000 0.983 7 Y HN 0.292 nan 8.280 nan 0.000 0.556 8 R N 0.098 120.660 120.500 0.102 0.000 2.092 8 R HA -0.134 4.205 4.340 -0.001 0.000 0.231 8 R C 1.917 178.247 176.300 0.050 0.000 1.119 8 R CA 1.393 57.540 56.100 0.079 0.000 0.970 8 R CB -0.177 30.104 30.300 -0.032 0.000 0.864 8 R HN 0.295 nan 8.270 nan 0.000 0.440 9 K N 0.473 120.868 120.400 -0.008 0.000 2.296 9 K HA -0.050 4.270 4.320 -0.001 0.000 0.200 9 K C 1.490 178.099 176.600 0.016 0.000 1.048 9 K CA 0.860 57.137 56.287 -0.017 0.000 0.966 9 K CB 0.179 32.639 32.500 -0.066 0.000 0.754 9 K HN 0.093 nan 8.250 nan 0.000 0.466 10 K N -0.197 120.223 120.400 0.034 0.000 2.444 10 K HA 0.058 4.377 4.320 -0.001 0.000 0.193 10 K C 0.582 177.373 176.600 0.319 0.000 1.024 10 K CA 0.474 56.825 56.287 0.106 0.000 1.077 10 K CB 0.715 33.174 32.500 -0.068 0.000 0.833 10 K HN 0.279 nan 8.250 nan 0.000 0.517 11 G N 1.263 110.226 108.800 0.271 0.000 2.182 11 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.248 11 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.248 11 G C 0.076 175.173 174.900 0.328 0.000 1.042 11 G CA -0.045 45.206 45.100 0.252 0.000 0.775 11 G HN 0.307 nan 8.290 nan 0.000 0.501 12 Y N -0.944 119.424 120.300 0.114 0.000 2.458 12 Y HA 0.425 4.974 4.550 -0.001 0.000 0.256 12 Y C 1.289 177.232 175.900 0.071 0.000 1.159 12 Y CA -0.374 57.774 58.100 0.081 0.000 1.261 12 Y CB 0.847 39.351 38.460 0.073 0.000 1.119 12 Y HN 0.216 nan 8.280 nan 0.000 0.524 13 V N 1.002 121.067 119.914 0.251 0.000 2.448 13 V HA 0.338 4.458 4.120 -0.001 0.000 0.295 13 V C 0.310 176.498 176.094 0.157 0.000 1.025 13 V CA -1.120 61.300 62.300 0.200 0.000 0.859 13 V CB 1.389 33.361 31.823 0.248 0.000 0.988 13 V HN 0.228 nan 8.190 nan 0.000 0.431 14 T N 3.477 118.106 114.554 0.125 0.000 2.816 14 T HA 0.505 4.854 4.350 -0.001 0.000 0.282 14 T C -2.467 172.303 174.700 0.117 0.000 0.993 14 T CA -1.684 60.477 62.100 0.102 0.000 0.994 14 T CB 0.963 69.877 68.868 0.076 0.000 1.025 14 T HN 0.444 nan 8.240 nan 0.000 0.529 15 P HA 0.201 nan 4.420 nan 0.000 0.269 15 P C -0.478 176.867 177.300 0.075 0.000 1.217 15 P CA -0.543 62.619 63.100 0.103 0.000 0.783 15 P CB 0.242 31.992 31.700 0.083 0.000 0.898 16 V N 3.388 123.338 119.914 0.061 0.000 2.655 16 V HA 0.050 4.169 4.120 -0.001 0.000 0.300 16 V C 0.801 176.877 176.094 -0.029 0.000 1.044 16 V CA 0.497 62.781 62.300 -0.027 0.000 1.095 16 V CB -0.029 31.765 31.823 -0.047 0.000 0.952 16 V HN 0.470 nan 8.190 nan 0.000 0.485 17 K N 3.517 123.856 120.400 -0.102 0.000 2.280 17 K HA 0.443 4.762 4.320 -0.001 0.000 0.234 17 K C -0.457 175.978 176.600 -0.275 0.000 1.028 17 K CA -0.813 55.389 56.287 -0.141 0.000 0.882 17 K CB 1.337 33.782 32.500 -0.093 0.000 1.194 17 K HN 0.661 nan 8.250 nan 0.000 0.458 18 N N 1.181 119.731 118.700 -0.251 0.000 2.483 18 N HA 0.017 4.756 4.740 -0.001 0.000 0.267 18 N C 0.673 176.015 175.510 -0.278 0.000 0.998 18 N CA -0.145 52.782 53.050 -0.206 0.000 0.918 18 N CB 0.896 39.362 38.487 -0.036 0.000 1.215 18 N HN 0.468 nan 8.380 nan 0.000 0.500 19 Q N 3.254 122.791 119.800 -0.438 0.000 2.436 19 Q HA 0.127 4.466 4.340 -0.001 0.000 0.209 19 Q C 0.996 177.098 176.000 0.170 0.000 0.965 19 Q CA 0.709 56.359 55.803 -0.255 0.000 0.910 19 Q CB 0.159 28.731 28.738 -0.276 0.000 0.980 19 Q HN 0.745 nan 8.270 nan 0.000 0.491 20 G N 1.436 110.274 108.800 0.063 0.000 2.539 20 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.256 20 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.256 20 G C 0.171 175.071 174.900 -0.000 0.000 1.233 20 G CA 0.336 45.469 45.100 0.055 0.000 0.936 20 G HN 0.417 nan 8.290 nan 0.000 0.571 21 Q N -0.906 118.896 119.800 0.003 0.000 2.432 21 Q HA 0.180 4.520 4.340 -0.001 0.000 0.205 21 Q C 1.661 177.669 176.000 0.013 0.000 0.945 21 Q CA 0.543 56.332 55.803 -0.023 0.000 0.924 21 Q CB 0.292 29.012 28.738 -0.029 0.000 1.016 21 Q HN 0.646 nan 8.270 nan 0.000 0.503 22 c N 0.992 119.632 118.600 0.067 0.000 2.632 22 c HA 0.357 4.926 4.570 -0.001 0.000 0.415 22 c C 1.504 175.671 174.090 0.128 0.000 1.332 22 c CA -0.544 55.844 56.329 0.100 0.000 1.874 22 c CB -0.053 42.540 42.510 0.140 0.000 2.596 22 c HN 0.545 nan 8.230 nan 0.000 0.590 23 G N 4.622 113.498 108.800 0.128 0.000 3.316 23 G HA2 0.237 4.196 3.960 -0.001 0.000 0.255 23 G HA3 0.237 4.196 3.960 -0.001 0.000 0.255 23 G C 0.827 175.853 174.900 0.210 0.000 0.880 23 G CA 0.380 45.580 45.100 0.167 0.000 1.956 23 G HN 1.114 nan 8.290 nan 0.000 0.634 24 S N -1.040 114.727 115.700 0.112 0.000 2.582 24 S HA -0.040 4.429 4.470 -0.001 0.000 0.234 24 S C 2.172 176.646 174.600 -0.210 0.000 0.961 24 S CA 0.163 58.244 58.200 -0.200 0.000 0.953 24 S CB -0.862 62.306 63.200 -0.053 0.000 0.800 24 S HN 0.742 nan 8.310 nan 0.000 0.471 25 C N 1.171 120.493 119.300 0.037 0.000 2.403 25 C HA -0.101 4.358 4.460 -0.001 0.000 0.277 25 C C 2.674 177.626 174.990 -0.064 0.000 1.248 25 C CA 0.648 59.681 59.018 0.025 0.000 1.762 25 C CB -2.089 25.672 27.740 0.036 0.000 2.014 25 C HN 0.896 nan 8.230 nan 0.000 0.486 26 W N 2.358 123.638 121.300 -0.033 0.000 2.374 26 W HA 0.068 4.728 4.660 0.001 0.000 0.288 26 W C 2.169 178.609 176.519 -0.132 0.000 1.218 26 W CA 1.223 58.507 57.345 -0.101 0.000 1.245 26 W CB -1.379 28.014 29.460 -0.113 0.000 1.126 26 W HN 0.480 nan 8.180 nan 0.000 0.545 27 A N 0.787 122.993 122.820 -1.024 0.000 1.897 27 A HA -0.026 4.293 4.320 -0.001 0.000 0.215 27 A C 1.856 179.082 177.584 -0.598 0.000 1.181 27 A CA 1.181 52.608 52.037 -1.017 0.000 0.620 27 A CB -1.332 16.809 19.000 -1.433 0.000 0.821 27 A HN 0.199 nan 8.150 nan 0.000 0.443 28 F N -0.006 119.685 119.950 -0.432 0.000 2.186 28 F HA -0.104 4.422 4.527 -0.001 0.000 0.299 28 F C 2.944 178.622 175.800 -0.202 0.000 1.090 28 F CA 1.461 59.280 58.000 -0.302 0.000 1.307 28 F CB -0.311 38.508 39.000 -0.303 0.000 1.019 28 F HN 0.263 nan 8.300 nan 0.000 0.489 29 S N -0.597 115.089 115.700 -0.024 0.000 2.356 29 S HA -0.183 4.286 4.470 -0.001 0.000 0.223 29 S C 2.343 176.952 174.600 0.016 0.000 1.032 29 S CA 1.851 60.038 58.200 -0.022 0.000 1.005 29 S CB -0.485 62.686 63.200 -0.048 0.000 0.867 29 S HN 0.301 nan 8.310 nan 0.000 0.449 30 S N 0.691 116.358 115.700 -0.055 0.000 2.356 30 S HA -0.060 4.409 4.470 -0.001 0.000 0.223 30 S C 1.926 176.595 174.600 0.116 0.000 1.032 30 S CA 1.372 59.546 58.200 -0.043 0.000 1.005 30 S CB -0.640 62.391 63.200 -0.282 0.000 0.867 30 S HN 0.407 nan 8.310 nan 0.000 0.449 31 V N 1.792 121.690 119.914 -0.027 0.000 2.332 31 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 31 V C 2.589 178.707 176.094 0.040 0.000 1.055 31 V CA 1.974 64.262 62.300 -0.020 0.000 1.038 31 V CB -1.466 30.260 31.823 -0.163 0.000 0.651 31 V HN 0.608 nan 8.190 nan 0.000 0.450 32 G N -0.626 108.201 108.800 0.046 0.000 2.440 32 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 32 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 32 G C 1.743 176.697 174.900 0.090 0.000 1.154 32 G CA 1.046 46.186 45.100 0.068 0.000 0.767 32 G HN 0.624 nan 8.290 nan 0.000 0.552 33 A N 0.361 123.266 122.820 0.141 0.000 1.930 33 A HA 0.185 4.504 4.320 -0.001 0.000 0.217 33 A C 2.419 180.061 177.584 0.096 0.000 1.175 33 A CA 1.078 53.202 52.037 0.144 0.000 0.627 33 A CB -0.319 18.843 19.000 0.271 0.000 0.815 33 A HN 0.350 nan 8.150 nan 0.000 0.443 34 L N -0.696 120.610 121.223 0.138 0.000 2.093 34 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 34 L C 2.526 179.418 176.870 0.036 0.000 1.085 34 L CA 1.433 56.325 54.840 0.086 0.000 0.755 34 L CB -0.541 41.597 42.059 0.132 0.000 0.904 34 L HN 0.455 nan 8.230 nan 0.000 0.435 35 E N 0.040 120.262 120.200 0.037 0.000 2.110 35 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 35 E C 2.230 178.817 176.600 -0.021 0.000 0.988 35 E CA 1.051 57.457 56.400 0.011 0.000 0.804 35 E CB -0.297 29.419 29.700 0.027 0.000 0.745 35 E HN 0.563 nan 8.360 nan 0.000 0.458 36 G N 0.964 109.763 108.800 -0.001 0.000 2.402 36 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.216 36 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.216 36 G C 1.554 176.409 174.900 -0.075 0.000 1.162 36 G CA 0.362 45.454 45.100 -0.013 0.000 0.777 36 G HN 0.072 nan 8.290 nan 0.000 0.539 37 Q N -0.281 119.489 119.800 -0.051 0.000 2.119 37 Q HA 0.025 4.364 4.340 -0.001 0.000 0.201 37 Q C 2.553 178.507 176.000 -0.077 0.000 0.972 37 Q CA 0.584 56.355 55.803 -0.054 0.000 0.847 37 Q CB -0.592 28.128 28.738 -0.030 0.000 0.903 37 Q HN 0.466 nan 8.270 nan 0.000 0.433 38 L N 1.421 122.601 121.223 -0.071 0.000 2.017 38 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 38 L C 2.269 179.062 176.870 -0.127 0.000 1.073 38 L CA 1.989 56.787 54.840 -0.070 0.000 0.745 38 L CB -0.546 41.488 42.059 -0.041 0.000 0.894 38 L HN 0.025 nan 8.230 nan 0.000 0.432 39 K N 0.211 120.484 120.400 -0.212 0.000 2.057 39 K HA -0.244 4.076 4.320 -0.001 0.000 0.207 39 K C 2.259 178.610 176.600 -0.415 0.000 1.049 39 K CA 2.029 58.111 56.287 -0.343 0.000 0.931 39 K CB -0.388 31.792 32.500 -0.534 0.000 0.714 39 K HN 0.361 nan 8.250 nan 0.000 0.440 40 K N 0.277 120.417 120.400 -0.434 0.000 2.097 40 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 40 K C 2.100 178.649 176.600 -0.084 0.000 1.049 40 K CA 1.573 57.730 56.287 -0.216 0.000 0.933 40 K CB -0.075 32.424 32.500 -0.002 0.000 0.717 40 K HN 0.161 nan 8.250 nan 0.000 0.442 41 K N -0.380 119.973 120.400 -0.079 0.000 2.137 41 K HA -0.050 4.269 4.320 -0.001 0.000 0.202 41 K C 1.579 178.156 176.600 -0.039 0.000 1.052 41 K CA 1.596 57.859 56.287 -0.040 0.000 0.961 41 K CB 0.228 32.711 32.500 -0.028 0.000 0.741 41 K HN 0.267 nan 8.250 nan 0.000 0.452 42 T N -4.121 110.400 114.554 -0.056 0.000 3.023 42 T HA 0.240 4.589 4.350 -0.001 0.000 0.253 42 T C 1.222 175.893 174.700 -0.048 0.000 1.038 42 T CA 0.469 62.544 62.100 -0.041 0.000 0.962 42 T CB 0.738 69.586 68.868 -0.034 0.000 1.018 42 T HN 0.338 nan 8.240 nan 0.000 0.521 43 G N 1.632 110.385 108.800 -0.079 0.000 2.184 43 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.264 43 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.264 43 G C -0.079 174.778 174.900 -0.071 0.000 0.975 43 G CA 0.380 45.435 45.100 -0.074 0.000 0.642 43 G HN 0.680 nan 8.290 nan 0.000 0.536 44 K N -0.383 119.974 120.400 -0.072 0.000 2.182 44 K HA 0.693 5.012 4.320 -0.001 0.000 0.262 44 K C -0.780 175.781 176.600 -0.065 0.000 0.957 44 K CA -0.966 55.290 56.287 -0.051 0.000 0.842 44 K CB 2.298 34.781 32.500 -0.029 0.000 1.099 44 K HN 0.106 nan 8.250 nan 0.000 0.438 45 L N 5.151 126.349 121.223 -0.043 0.000 2.313 45 L HA 0.534 4.873 4.340 -0.001 0.000 0.283 45 L C -1.566 175.302 176.870 -0.004 0.000 1.013 45 L CA -0.571 54.249 54.840 -0.032 0.000 0.816 45 L CB 0.998 43.049 42.059 -0.014 0.000 1.236 45 L HN 0.595 nan 8.230 nan 0.000 0.419 46 L N 2.130 123.354 121.223 0.001 0.000 2.540 46 L HA 0.648 4.987 4.340 -0.001 0.000 0.256 46 L C -1.181 175.701 176.870 0.020 0.000 1.001 46 L CA -0.808 54.041 54.840 0.015 0.000 0.843 46 L CB 1.665 43.732 42.059 0.013 0.000 1.436 46 L HN 0.393 nan 8.230 nan 0.000 0.410 47 N N 2.064 120.780 118.700 0.027 0.000 2.470 47 N HA 0.477 5.216 4.740 -0.001 0.000 0.268 47 N C -0.704 174.815 175.510 0.015 0.000 1.136 47 N CA -0.042 53.023 53.050 0.024 0.000 0.961 47 N CB 1.128 39.635 38.487 0.034 0.000 1.067 47 N HN 0.604 nan 8.380 nan 0.000 0.468 48 L N 0.277 121.498 121.223 -0.003 0.000 2.400 48 L HA 0.312 4.652 4.340 -0.001 0.000 0.264 48 L C 1.036 177.870 176.870 -0.060 0.000 1.061 48 L CA -0.739 54.095 54.840 -0.010 0.000 0.799 48 L CB 1.050 43.107 42.059 -0.003 0.000 1.240 48 L HN 0.394 nan 8.230 nan 0.000 0.461 49 S N 1.877 117.539 115.700 -0.063 0.000 2.399 49 S HA 0.278 4.747 4.470 -0.001 0.000 0.301 49 S C -1.481 172.948 174.600 -0.285 0.000 1.093 49 S CA -1.503 56.616 58.200 -0.136 0.000 1.077 49 S CB 0.711 63.861 63.200 -0.083 0.000 0.980 49 S HN 0.370 nan 8.310 nan 0.000 0.494 50 P HA -0.077 nan 4.420 nan 0.000 0.222 50 P C 1.176 178.191 177.300 -0.475 0.000 1.153 50 P CA 0.592 63.295 63.100 -0.660 0.000 0.798 50 P CB 0.294 31.171 31.700 -1.372 0.000 0.796 51 Q N 1.154 120.784 119.800 -0.284 0.000 2.124 51 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 51 Q C 2.187 177.837 176.000 -0.582 0.000 0.977 51 Q CA 1.766 57.423 55.803 -0.242 0.000 0.850 51 Q CB -1.249 27.452 28.738 -0.062 0.000 0.901 51 Q HN 0.269 nan 8.270 nan 0.000 0.429 52 N N -1.192 116.981 118.700 -0.879 0.000 2.104 52 N HA -0.172 4.567 4.740 -0.001 0.000 0.190 52 N C 1.537 176.796 175.510 -0.418 0.000 1.024 52 N CA 1.165 53.679 53.050 -0.893 0.000 0.853 52 N CB -0.049 38.167 38.487 -0.451 0.000 1.008 52 N HN 0.281 nan 8.380 nan 0.000 0.424 53 L N 0.069 121.082 121.223 -0.350 0.000 2.044 53 L HA -0.092 4.248 4.340 -0.001 0.000 0.205 53 L C 2.377 179.174 176.870 -0.122 0.000 1.075 53 L CA 0.573 55.253 54.840 -0.268 0.000 0.747 53 L CB -0.448 41.457 42.059 -0.256 0.000 0.903 53 L HN 0.083 nan 8.230 nan 0.000 0.435 54 V N 0.106 119.894 119.914 -0.209 0.000 2.287 54 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 54 V C 1.983 178.091 176.094 0.022 0.000 1.053 54 V CA 2.016 64.306 62.300 -0.017 0.000 1.027 54 V CB -0.493 31.279 31.823 -0.085 0.000 0.646 54 V HN 0.450 nan 8.190 nan 0.000 0.447 55 D N -1.165 119.201 120.400 -0.057 0.000 2.234 55 D HA -0.052 4.587 4.640 -0.001 0.000 0.205 55 D C 1.799 178.083 176.300 -0.026 0.000 0.962 55 D CA 1.261 55.262 54.000 0.002 0.000 0.855 55 D CB -0.074 40.786 40.800 0.101 0.000 0.951 55 D HN 0.512 nan 8.370 nan 0.000 0.500 56 c N -0.032 118.480 118.600 -0.146 0.000 3.188 56 c HA 0.232 4.801 4.570 -0.001 0.000 0.315 56 c C 0.962 174.795 174.090 -0.429 0.000 1.285 56 c CA -0.473 55.711 56.329 -0.241 0.000 1.729 56 c CB 0.281 42.640 42.510 -0.252 0.000 2.257 56 c HN -0.054 nan 8.230 nan 0.000 0.645 57 V N 3.555 123.208 119.914 -0.435 0.000 2.326 57 V HA 0.076 4.195 4.120 -0.001 0.000 0.249 57 V C 1.560 177.542 176.094 -0.186 0.000 1.114 57 V CA 0.873 62.958 62.300 -0.358 0.000 1.028 57 V CB -0.073 31.595 31.823 -0.258 0.000 1.170 57 V HN 0.697 nan 8.190 nan 0.000 0.494 58 S N 2.924 118.553 115.700 -0.118 0.000 2.419 58 S HA -0.192 4.277 4.470 -0.001 0.000 0.233 58 S C 1.414 175.953 174.600 -0.102 0.000 1.016 58 S CA 1.112 59.264 58.200 -0.080 0.000 0.974 58 S CB -0.165 63.016 63.200 -0.032 0.000 0.786 58 S HN 0.722 nan 8.310 nan 0.000 0.492 59 E N 1.646 121.776 120.200 -0.117 0.000 2.347 59 E HA 0.197 4.547 4.350 -0.001 0.000 0.196 59 E C 0.374 176.832 176.600 -0.237 0.000 1.008 59 E CA 0.271 56.589 56.400 -0.136 0.000 0.852 59 E CB -0.078 29.562 29.700 -0.099 0.000 0.783 59 E HN 0.518 nan 8.360 nan 0.000 0.505 60 N N 0.131 118.635 118.700 -0.327 0.000 2.530 60 N HA 0.129 4.868 4.740 -0.001 0.000 0.283 60 N C -0.422 174.886 175.510 -0.337 0.000 1.238 60 N CA -0.365 52.377 53.050 -0.512 0.000 0.971 60 N CB 0.768 38.660 38.487 -0.991 0.000 1.195 60 N HN -0.169 nan 8.380 nan 0.000 0.583 61 D N 0.038 120.235 120.400 -0.337 0.000 2.738 61 D HA 0.247 4.886 4.640 -0.001 0.000 0.246 61 D C 1.232 177.524 176.300 -0.012 0.000 1.270 61 D CA -0.109 53.800 54.000 -0.152 0.000 0.833 61 D CB -0.235 40.476 40.800 -0.148 0.000 1.040 61 D HN 0.718 nan 8.370 nan 0.000 0.487 62 G N 0.997 109.852 108.800 0.091 0.000 2.660 62 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.321 62 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.321 62 G C 1.371 176.465 174.900 0.323 0.000 1.246 62 G CA 0.552 45.801 45.100 0.249 0.000 1.000 62 G HN 0.445 nan 8.290 nan 0.000 0.550 63 c N 2.006 120.712 118.600 0.175 0.000 2.539 63 c HA 0.411 4.980 4.570 -0.001 0.000 0.271 63 c C 2.668 176.841 174.090 0.137 0.000 1.412 63 c CA 0.918 57.342 56.329 0.157 0.000 1.729 63 c CB -1.302 41.259 42.510 0.084 0.000 1.739 63 c HN 1.021 nan 8.230 nan 0.000 0.570 64 G N -0.436 108.429 108.800 0.108 0.000 2.939 64 G HA2 0.483 4.442 3.960 -0.001 0.000 0.210 64 G HA3 0.483 4.442 3.960 -0.001 0.000 0.210 64 G C 0.648 175.566 174.900 0.031 0.000 1.160 64 G CA 0.877 46.004 45.100 0.045 0.000 0.770 64 G HN 0.818 nan 8.290 nan 0.000 0.543 65 G N -2.275 106.585 108.800 0.100 0.000 2.354 65 G HA2 0.535 4.495 3.960 -0.001 0.000 0.582 65 G HA3 0.535 4.495 3.960 -0.001 0.000 0.582 65 G C -0.276 174.291 174.900 -0.554 0.000 1.316 65 G CA -0.176 44.911 45.100 -0.021 0.000 0.995 65 G HN 1.647 nan 8.290 nan 0.000 0.573 66 G N -1.900 106.341 108.800 -0.933 0.000 2.316 66 G HA2 0.617 4.576 3.960 -0.001 0.000 0.296 66 G HA3 0.617 4.576 3.960 -0.001 0.000 0.296 66 G C -1.842 172.479 174.900 -0.964 0.000 1.399 66 G CA -0.507 43.779 45.100 -1.357 0.000 0.833 66 G HN 1.197 nan 8.290 nan 0.000 0.565 67 Y N -0.067 119.855 120.300 -0.631 0.000 2.387 67 Y HA 0.568 5.116 4.550 -0.002 0.000 0.330 67 Y C 1.731 177.426 175.900 -0.342 0.000 1.133 67 Y CA -1.146 56.735 58.100 -0.365 0.000 1.152 67 Y CB 1.890 40.176 38.460 -0.290 0.000 1.215 67 Y HN 0.449 nan 8.280 nan 0.000 0.466 68 M N 0.182 119.732 119.600 -0.083 0.000 2.175 68 M HA -0.123 4.356 4.480 -0.001 0.000 0.264 68 M C 2.044 177.943 176.300 -0.667 0.000 1.063 68 M CA 1.854 56.937 55.300 -0.362 0.000 1.119 68 M CB -0.867 31.540 32.600 -0.322 0.000 1.377 68 M HN 0.829 nan 8.290 nan 0.000 0.415 69 T N -1.604 112.681 114.554 -0.448 0.000 2.759 69 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 69 T C 1.796 176.207 174.700 -0.482 0.000 1.042 69 T CA 1.609 63.320 62.100 -0.648 0.000 1.140 69 T CB -0.571 67.915 68.868 -0.637 0.000 0.864 69 T HN 0.264 nan 8.240 nan 0.000 0.455 70 N N 2.056 120.594 118.700 -0.269 0.000 2.244 70 N HA 0.129 4.868 4.740 -0.001 0.000 0.183 70 N C 2.203 177.646 175.510 -0.111 0.000 1.016 70 N CA 1.333 54.291 53.050 -0.154 0.000 0.866 70 N CB -0.719 37.667 38.487 -0.169 0.000 0.980 70 N HN 0.640 nan 8.380 nan 0.000 0.430 71 A N 0.442 123.146 122.820 -0.193 0.000 1.898 71 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 71 A C 1.814 179.414 177.584 0.027 0.000 1.181 71 A CA 0.923 52.920 52.037 -0.067 0.000 0.620 71 A CB -0.738 18.199 19.000 -0.106 0.000 0.819 71 A HN 0.132 nan 8.150 nan 0.000 0.442 72 F N -0.165 119.792 119.950 0.012 0.000 2.171 72 F HA -0.126 4.400 4.527 -0.002 0.000 0.300 72 F C 2.511 178.366 175.800 0.092 0.000 1.090 72 F CA 1.445 59.467 58.000 0.037 0.000 1.293 72 F CB -1.047 37.944 39.000 -0.016 0.000 1.013 72 F HN 0.260 nan 8.300 nan 0.000 0.486 73 Q N -0.315 119.636 119.800 0.252 0.000 2.084 73 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 73 Q C 2.155 178.247 176.000 0.153 0.000 0.978 73 Q CA 1.761 57.702 55.803 0.229 0.000 0.844 73 Q CB -0.902 27.951 28.738 0.192 0.000 0.898 73 Q HN 0.536 nan 8.270 nan 0.000 0.426 74 Y N -0.496 119.826 120.300 0.037 0.000 2.114 74 Y HA -0.197 4.352 4.550 -0.002 0.000 0.284 74 Y C 1.889 177.782 175.900 -0.013 0.000 1.143 74 Y CA 1.833 59.931 58.100 -0.004 0.000 1.135 74 Y CB -0.501 37.945 38.460 -0.023 0.000 0.980 74 Y HN -0.020 nan 8.280 nan 0.000 0.499 75 V N 1.315 121.174 119.914 -0.091 0.000 2.392 75 V HA -0.363 3.756 4.120 -0.001 0.000 0.249 75 V C 2.492 178.480 176.094 -0.177 0.000 1.059 75 V CA 2.355 64.540 62.300 -0.191 0.000 1.051 75 V CB -0.922 30.948 31.823 0.079 0.000 0.658 75 V HN 0.568 nan 8.190 nan 0.000 0.455 76 Q N 0.171 119.940 119.800 -0.052 0.000 2.016 76 Q HA -0.236 4.104 4.340 -0.001 0.000 0.200 76 Q C 2.363 178.308 176.000 -0.092 0.000 0.978 76 Q CA 1.826 57.608 55.803 -0.035 0.000 0.833 76 Q CB -0.067 28.694 28.738 0.037 0.000 0.895 76 Q HN 0.603 nan 8.270 nan 0.000 0.427 77 K N 0.225 120.561 120.400 -0.106 0.000 2.097 77 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 77 K C 1.790 178.271 176.600 -0.198 0.000 1.049 77 K CA 1.356 57.576 56.287 -0.113 0.000 0.933 77 K CB -0.159 32.301 32.500 -0.066 0.000 0.717 77 K HN 0.178 nan 8.250 nan 0.000 0.442 78 N N 0.880 119.341 118.700 -0.399 0.000 2.494 78 N HA -0.068 4.672 4.740 -0.001 0.000 0.182 78 N C -0.475 174.828 175.510 -0.346 0.000 1.076 78 N CA 0.340 53.078 53.050 -0.520 0.000 0.908 78 N CB 0.177 37.974 38.487 -1.151 0.000 0.967 78 N HN 0.043 nan 8.380 nan 0.000 0.449 79 R N -1.903 118.456 120.500 -0.235 0.000 3.656 79 R HA -0.127 4.212 4.340 -0.001 0.000 0.297 79 R C -0.089 176.167 176.300 -0.074 0.000 1.166 79 R CA 0.421 56.454 56.100 -0.111 0.000 0.799 79 R CB -2.083 28.186 30.300 -0.052 0.000 1.285 79 R HN 0.403 nan 8.270 nan 0.000 0.477 80 G N -0.400 108.313 108.800 -0.145 0.000 2.350 80 G HA2 0.368 4.327 3.960 -0.001 0.000 0.305 80 G HA3 0.368 4.327 3.960 -0.001 0.000 0.305 80 G C -1.534 173.346 174.900 -0.033 0.000 1.479 80 G CA -0.468 44.621 45.100 -0.018 0.000 0.949 80 G HN 0.125 nan 8.290 nan 0.000 0.651 81 I N 0.298 120.958 120.570 0.149 0.000 2.686 81 I HA 0.455 4.624 4.170 -0.001 0.000 0.295 81 I C -1.058 175.227 176.117 0.279 0.000 1.114 81 I CA -1.015 60.422 61.300 0.228 0.000 1.038 81 I CB 1.981 40.067 38.000 0.144 0.000 1.238 81 I HN 0.516 nan 8.210 nan 0.000 0.420 82 D N 4.485 125.085 120.400 0.333 0.000 2.358 82 D HA 0.223 4.863 4.640 -0.001 0.000 0.244 82 D C 0.010 176.389 176.300 0.132 0.000 1.163 82 D CA 0.092 54.224 54.000 0.219 0.000 0.945 82 D CB 1.510 42.468 40.800 0.264 0.000 1.152 82 D HN 0.591 nan 8.370 nan 0.000 0.451 83 S N 0.039 115.800 115.700 0.101 0.000 2.614 83 S HA 0.046 4.515 4.470 -0.001 0.000 0.265 83 S C 1.109 175.757 174.600 0.081 0.000 1.303 83 S CA -0.504 57.738 58.200 0.070 0.000 1.000 83 S CB 1.642 64.875 63.200 0.054 0.000 0.935 83 S HN 0.456 nan 8.310 nan 0.000 0.551 84 E N 0.821 121.056 120.200 0.058 0.000 2.077 84 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 84 E C 1.188 177.844 176.600 0.093 0.000 0.989 84 E CA 1.904 58.345 56.400 0.068 0.000 0.800 84 E CB -0.510 29.219 29.700 0.048 0.000 0.746 84 E HN 0.706 nan 8.360 nan 0.000 0.452 85 D N 0.015 120.457 120.400 0.071 0.000 2.149 85 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 85 D C 1.674 178.012 176.300 0.063 0.000 0.990 85 D CA 1.596 55.633 54.000 0.062 0.000 0.839 85 D CB -0.249 40.577 40.800 0.043 0.000 0.948 85 D HN 0.373 nan 8.370 nan 0.000 0.460 86 A N -0.731 122.134 122.820 0.074 0.000 2.016 86 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 86 A C 0.572 178.216 177.584 0.100 0.000 1.162 86 A CA 0.627 52.701 52.037 0.060 0.000 0.662 86 A CB 0.002 19.031 19.000 0.048 0.000 0.812 86 A HN 0.222 nan 8.150 nan 0.000 0.450 87 Y N -0.023 120.287 120.300 0.017 0.000 2.592 87 Y HA 0.401 4.950 4.550 -0.002 0.000 0.354 87 Y C -3.045 172.877 175.900 0.037 0.000 1.063 87 Y CA -3.620 54.495 58.100 0.024 0.000 1.205 87 Y CB 0.729 39.213 38.460 0.041 0.000 1.106 87 Y HN 0.037 nan 8.280 nan 0.000 0.649 88 P HA -0.064 nan 4.420 nan 0.000 0.267 88 P C -0.928 176.510 177.300 0.230 0.000 1.200 88 P CA 0.409 63.627 63.100 0.197 0.000 0.772 88 P CB 0.436 32.209 31.700 0.122 0.000 0.855 89 Y N 3.134 123.477 120.300 0.071 0.000 2.377 89 Y HA 0.206 4.755 4.550 -0.002 0.000 0.330 89 Y C 1.197 177.139 175.900 0.069 0.000 1.108 89 Y CA 0.042 58.173 58.100 0.052 0.000 1.308 89 Y CB 0.472 38.977 38.460 0.075 0.000 1.216 89 Y HN 0.182 nan 8.280 nan 0.000 0.518 90 V N 1.906 121.517 119.914 -0.505 0.000 3.572 90 V HA 0.392 4.512 4.120 -0.001 0.000 0.260 90 V C 1.173 176.928 176.094 -0.565 0.000 1.324 90 V CA 0.454 62.531 62.300 -0.372 0.000 1.068 90 V CB 0.017 31.736 31.823 -0.173 0.000 0.837 90 V HN 1.269 nan 8.190 nan 0.000 0.450 91 G N 0.345 108.498 108.800 -1.078 0.000 2.137 91 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.237 91 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.237 91 G C -0.081 174.670 174.900 -0.249 0.000 1.002 91 G CA 0.663 45.361 45.100 -0.669 0.000 0.702 91 G HN 1.007 nan 8.290 nan 0.000 0.515 92 Q N -0.421 119.248 119.800 -0.218 0.000 2.377 92 Q HA 0.465 4.804 4.340 -0.001 0.000 0.279 92 Q C -0.769 175.195 176.000 -0.059 0.000 1.049 92 Q CA -0.758 54.988 55.803 -0.094 0.000 0.825 92 Q CB 1.385 30.078 28.738 -0.076 0.000 1.401 92 Q HN 0.392 nan 8.270 nan 0.000 0.404 93 E N 2.254 122.443 120.200 -0.018 0.000 2.344 93 E HA 0.122 4.471 4.350 -0.001 0.000 0.270 93 E C -0.663 175.942 176.600 0.008 0.000 1.021 93 E CA 0.238 56.641 56.400 0.005 0.000 0.887 93 E CB 0.829 30.540 29.700 0.018 0.000 0.997 93 E HN 0.320 nan 8.360 nan 0.000 0.429 94 E N 0.842 121.059 120.200 0.028 0.000 2.446 94 E HA 0.178 4.527 4.350 -0.001 0.000 0.276 94 E C -0.780 175.854 176.600 0.055 0.000 0.969 94 E CA -0.667 55.754 56.400 0.035 0.000 0.800 94 E CB 1.662 31.385 29.700 0.038 0.000 1.341 94 E HN 0.529 nan 8.360 nan 0.000 0.460 95 S N -0.542 115.186 115.700 0.047 0.000 2.563 95 S HA -0.001 4.468 4.470 -0.001 0.000 0.284 95 S C 0.692 175.352 174.600 0.100 0.000 1.331 95 S CA -0.696 57.538 58.200 0.056 0.000 1.047 95 S CB 0.282 63.505 63.200 0.037 0.000 0.859 95 S HN 0.612 nan 8.310 nan 0.000 0.514 96 c N 5.537 124.206 118.600 0.115 0.000 2.590 96 c HA 0.261 4.830 4.570 -0.001 0.000 0.411 96 c C 0.778 174.985 174.090 0.194 0.000 1.420 96 c CA -0.317 56.127 56.329 0.192 0.000 1.643 96 c CB -1.342 41.264 42.510 0.161 0.000 2.528 96 c HN 0.894 nan 8.230 nan 0.000 0.606 97 M N 6.735 126.491 119.600 0.260 0.000 2.785 97 M HA 0.132 4.611 4.480 -0.001 0.000 0.374 97 M C -0.299 176.053 176.300 0.087 0.000 1.221 97 M CA -0.345 54.967 55.300 0.020 0.000 0.912 97 M CB -0.682 31.738 32.600 -0.300 0.000 1.355 97 M HN 0.864 nan 8.290 nan 0.000 0.513 98 Y N 2.024 122.494 120.300 0.283 0.000 2.597 98 Y HA 0.156 4.706 4.550 -0.001 0.000 0.336 98 Y C 0.000 175.982 175.900 0.137 0.000 1.216 98 Y CA 0.939 59.220 58.100 0.302 0.000 1.463 98 Y CB 0.415 39.055 38.460 0.300 0.000 1.303 98 Y HN 0.301 nan 8.280 nan 0.000 0.576 99 N N 6.801 124.991 118.700 -0.850 0.000 2.397 99 N HA 0.272 5.011 4.740 -0.001 0.000 0.291 99 N C -2.530 172.489 175.510 -0.817 0.000 1.065 99 N CA -1.966 50.704 53.050 -0.634 0.000 0.884 99 N CB 2.458 40.770 38.487 -0.291 0.000 1.551 99 N HN 0.299 nan 8.380 nan 0.000 0.487 100 P HA -0.072 nan 4.420 nan 0.000 0.217 100 P C 0.989 178.214 177.300 -0.126 0.000 1.148 100 P CA 1.435 64.414 63.100 -0.202 0.000 0.828 100 P CB 0.351 32.042 31.700 -0.015 0.000 0.783 101 T N -1.311 113.165 114.554 -0.131 0.000 2.803 101 T HA -0.108 4.241 4.350 -0.001 0.000 0.269 101 T C 1.786 176.449 174.700 -0.061 0.000 1.052 101 T CA 1.780 63.835 62.100 -0.076 0.000 1.136 101 T CB -1.006 67.819 68.868 -0.072 0.000 0.864 101 T HN 0.234 nan 8.240 nan 0.000 0.467 102 G N 0.742 109.487 108.800 -0.091 0.000 3.284 102 G HA2 0.136 4.095 3.960 -0.001 0.000 0.236 102 G HA3 0.136 4.095 3.960 -0.001 0.000 0.236 102 G C 0.276 175.183 174.900 0.010 0.000 1.158 102 G CA -0.466 44.614 45.100 -0.035 0.000 0.774 102 G HN 0.365 nan 8.290 nan 0.000 0.545 103 K N 0.647 121.056 120.400 0.014 0.000 2.484 103 K HA 0.285 4.604 4.320 -0.001 0.000 0.280 103 K C 0.864 177.507 176.600 0.072 0.000 1.013 103 K CA 0.453 56.797 56.287 0.096 0.000 1.029 103 K CB 0.651 33.220 32.500 0.116 0.000 0.902 103 K HN 0.048 nan 8.250 nan 0.000 0.481 104 A N 3.079 125.949 122.820 0.083 0.000 2.498 104 A HA 0.440 4.759 4.320 -0.001 0.000 0.238 104 A C -0.322 177.290 177.584 0.047 0.000 1.225 104 A CA 0.467 52.537 52.037 0.054 0.000 0.978 104 A CB 0.653 19.683 19.000 0.050 0.000 1.142 104 A HN 0.728 nan 8.150 nan 0.000 0.552 105 A N -0.374 122.482 122.820 0.060 0.000 2.608 105 A HA 0.694 5.013 4.320 -0.001 0.000 0.292 105 A C -1.114 176.498 177.584 0.047 0.000 1.066 105 A CA -0.600 51.464 52.037 0.045 0.000 0.676 105 A CB 1.001 20.026 19.000 0.042 0.000 1.277 105 A HN 0.110 nan 8.150 nan 0.000 0.413 106 K N -0.728 119.690 120.400 0.030 0.000 2.378 106 K HA 0.756 5.075 4.320 -0.001 0.000 0.244 106 K C -1.411 175.201 176.600 0.019 0.000 1.039 106 K CA -0.596 55.703 56.287 0.019 0.000 0.863 106 K CB 2.264 34.771 32.500 0.011 0.000 1.326 106 K HN 0.838 nan 8.250 nan 0.000 0.460 107 C N 0.616 119.924 119.300 0.014 0.000 2.686 107 C HA 0.450 4.909 4.460 -0.001 0.000 0.318 107 C C 0.137 175.134 174.990 0.011 0.000 1.160 107 C CA -0.525 58.505 59.018 0.022 0.000 1.396 107 C CB 0.923 28.702 27.740 0.065 0.000 1.924 107 C HN 0.941 nan 8.230 nan 0.000 0.471 108 R N 2.880 123.382 120.500 0.003 0.000 2.432 108 R HA 0.461 4.800 4.340 -0.001 0.000 0.260 108 R C 0.872 177.161 176.300 -0.017 0.000 0.935 108 R CA 0.640 56.735 56.100 -0.008 0.000 1.080 108 R CB 0.705 30.997 30.300 -0.012 0.000 1.155 108 R HN 1.093 nan 8.270 nan 0.000 0.531 109 G N 0.618 109.422 108.800 0.006 0.000 2.302 109 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.276 109 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.276 109 G C -1.826 173.079 174.900 0.010 0.000 1.316 109 G CA -0.718 44.376 45.100 -0.010 0.000 0.988 109 G HN 0.172 nan 8.290 nan 0.000 0.479 110 Y N -1.815 118.399 120.300 -0.143 0.000 2.670 110 Y HA 0.934 5.482 4.550 -0.002 0.000 0.334 110 Y C -0.740 174.958 175.900 -0.338 0.000 1.185 110 Y CA -1.621 56.309 58.100 -0.285 0.000 1.053 110 Y CB 1.187 39.545 38.460 -0.169 0.000 1.298 110 Y HN 0.670 nan 8.280 nan 0.000 0.459 111 R N 1.137 121.358 120.500 -0.466 0.000 2.744 111 R HA 0.437 4.777 4.340 -0.001 0.000 0.279 111 R C -1.463 174.604 176.300 -0.389 0.000 0.977 111 R CA -0.991 54.783 56.100 -0.543 0.000 0.906 111 R CB 2.252 32.069 30.300 -0.805 0.000 1.197 111 R HN 0.971 nan 8.270 nan 0.000 0.463 112 E N 2.113 122.220 120.200 -0.155 0.000 2.191 112 E HA 0.408 4.757 4.350 -0.001 0.000 0.274 112 E C 0.003 176.581 176.600 -0.037 0.000 0.948 112 E CA -0.917 55.453 56.400 -0.052 0.000 0.802 112 E CB 1.868 31.578 29.700 0.017 0.000 1.137 112 E HN 0.210 nan 8.360 nan 0.000 0.397 113 I N 3.229 123.806 120.570 0.012 0.000 2.474 113 I HA 0.161 4.331 4.170 -0.001 0.000 0.287 113 I C -2.069 174.060 176.117 0.020 0.000 1.048 113 I CA -2.703 58.626 61.300 0.048 0.000 1.383 113 I CB -0.041 37.999 38.000 0.066 0.000 1.412 113 I HN 0.196 nan 8.210 nan 0.000 0.531 114 P HA -0.018 nan 4.420 nan 0.000 0.264 114 P C -0.368 176.938 177.300 0.010 0.000 1.183 114 P CA 0.062 63.170 63.100 0.013 0.000 0.763 114 P CB 0.294 32.006 31.700 0.021 0.000 0.807 115 E N 2.143 122.343 120.200 -0.001 0.000 2.558 115 E HA 0.100 4.449 4.350 -0.001 0.000 0.255 115 E C 1.364 177.969 176.600 0.008 0.000 0.968 115 E CA 0.970 57.368 56.400 -0.003 0.000 0.939 115 E CB -0.331 29.363 29.700 -0.010 0.000 0.921 115 E HN 0.784 nan 8.360 nan 0.000 0.477 116 G N 3.797 112.604 108.800 0.011 0.000 2.189 116 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.267 116 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.267 116 G C 0.239 175.163 174.900 0.041 0.000 0.975 116 G CA 0.198 45.314 45.100 0.026 0.000 0.644 116 G HN 0.557 nan 8.290 nan 0.000 0.537 117 N N 1.015 119.739 118.700 0.039 0.000 2.521 117 N HA 0.284 5.023 4.740 -0.001 0.000 0.236 117 N C 1.271 176.830 175.510 0.081 0.000 1.067 117 N CA 0.012 53.094 53.050 0.054 0.000 0.939 117 N CB 0.366 38.880 38.487 0.045 0.000 1.201 117 N HN 0.549 nan 8.380 nan 0.000 0.511 118 E N 1.911 122.183 120.200 0.121 0.000 2.208 118 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 118 E C 1.250 177.980 176.600 0.217 0.000 0.988 118 E CA 0.745 57.281 56.400 0.228 0.000 0.828 118 E CB 0.376 30.267 29.700 0.319 0.000 0.763 118 E HN 0.545 nan 8.360 nan 0.000 0.478 119 K N 1.114 121.582 120.400 0.113 0.000 2.097 119 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 119 K C 2.046 178.694 176.600 0.080 0.000 1.050 119 K CA 1.134 57.462 56.287 0.067 0.000 0.938 119 K CB -0.039 32.481 32.500 0.033 0.000 0.718 119 K HN 0.053 nan 8.250 nan 0.000 0.442 120 A N 0.949 123.819 122.820 0.084 0.000 1.930 120 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 120 A C 2.022 179.673 177.584 0.112 0.000 1.175 120 A CA 1.218 53.308 52.037 0.087 0.000 0.627 120 A CB -0.576 18.470 19.000 0.077 0.000 0.815 120 A HN 0.387 nan 8.150 nan 0.000 0.443 121 L N 0.087 121.380 121.223 0.117 0.000 2.093 121 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 121 L C 2.247 179.243 176.870 0.211 0.000 1.085 121 L CA 2.554 57.448 54.840 0.089 0.000 0.755 121 L CB -0.555 41.453 42.059 -0.086 0.000 0.904 121 L HN 0.460 nan 8.230 nan 0.000 0.435 122 K N -0.513 120.076 120.400 0.314 0.000 2.026 122 K HA -0.252 4.067 4.320 -0.001 0.000 0.208 122 K C 2.444 179.123 176.600 0.132 0.000 1.048 122 K CA 1.600 58.001 56.287 0.190 0.000 0.929 122 K CB -0.254 32.175 32.500 -0.119 0.000 0.713 122 K HN 0.316 nan 8.250 nan 0.000 0.439 123 R N 0.234 120.793 120.500 0.098 0.000 2.083 123 R HA -0.154 4.185 4.340 -0.001 0.000 0.237 123 R C 2.146 178.499 176.300 0.089 0.000 1.137 123 R CA 1.532 57.684 56.100 0.087 0.000 0.951 123 R CB -0.375 29.965 30.300 0.067 0.000 0.851 123 R HN 0.299 nan 8.270 nan 0.000 0.434 124 A N 0.337 123.204 122.820 0.079 0.000 1.877 124 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 124 A C 2.302 179.881 177.584 -0.008 0.000 1.186 124 A CA 1.642 53.658 52.037 -0.036 0.000 0.620 124 A CB -0.604 18.403 19.000 0.011 0.000 0.822 124 A HN 0.242 nan 8.150 nan 0.000 0.443 125 V N -0.211 119.805 119.914 0.169 0.000 2.343 125 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 125 V C 3.026 179.349 176.094 0.382 0.000 1.051 125 V CA 1.972 64.460 62.300 0.314 0.000 1.036 125 V CB -1.151 30.997 31.823 0.542 0.000 0.654 125 V HN 0.626 nan 8.190 nan 0.000 0.451 126 A N -0.266 122.766 122.820 0.353 0.000 1.898 126 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 126 A C 2.372 180.049 177.584 0.156 0.000 1.181 126 A CA 1.517 53.712 52.037 0.263 0.000 0.620 126 A CB -0.329 18.840 19.000 0.281 0.000 0.819 126 A HN 0.498 nan 8.150 nan 0.000 0.442 127 R N -1.341 119.216 120.500 0.094 0.000 2.237 127 R HA 0.168 4.507 4.340 -0.001 0.000 0.195 127 R C 1.552 177.839 176.300 -0.022 0.000 0.956 127 R CA 0.880 57.002 56.100 0.036 0.000 1.029 127 R CB 0.180 30.489 30.300 0.015 0.000 0.972 127 R HN 0.415 nan 8.270 nan 0.000 0.493 128 V N -0.816 119.032 119.914 -0.110 0.000 2.721 128 V HA 0.345 4.464 4.120 -0.001 0.000 0.236 128 V C 1.034 177.004 176.094 -0.207 0.000 1.116 128 V CA 1.107 63.256 62.300 -0.251 0.000 1.148 128 V CB 0.645 32.055 31.823 -0.690 0.000 0.886 128 V HN 0.549 nan 8.190 nan 0.000 0.490 129 G N -0.460 108.193 108.800 -0.245 0.000 2.320 129 G HA2 0.126 4.085 3.960 -0.001 0.000 0.274 129 G HA3 0.126 4.085 3.960 -0.001 0.000 0.274 129 G C -3.285 171.387 174.900 -0.380 0.000 1.324 129 G CA -0.746 44.011 45.100 -0.572 0.000 0.957 129 G HN 0.113 nan 8.290 nan 0.000 0.481 130 P HA 0.376 nan 4.420 nan 0.000 0.264 130 P C -0.296 177.008 177.300 0.006 0.000 1.183 130 P CA 0.005 63.059 63.100 -0.077 0.000 0.763 130 P CB 0.995 32.676 31.700 -0.031 0.000 0.807 131 V N 3.371 123.328 119.914 0.072 0.000 2.604 131 V HA 0.251 4.370 4.120 -0.001 0.000 0.305 131 V C 0.161 176.320 176.094 0.107 0.000 1.043 131 V CA -0.483 61.887 62.300 0.117 0.000 0.888 131 V CB 2.065 33.951 31.823 0.106 0.000 0.995 131 V HN 0.413 nan 8.190 nan 0.000 0.429 132 S N 3.411 119.210 115.700 0.166 0.000 2.528 132 S HA 0.586 5.056 4.470 -0.001 0.000 0.277 132 S C -0.160 174.468 174.600 0.046 0.000 1.297 132 S CA -0.429 57.842 58.200 0.119 0.000 1.052 132 S CB 1.102 64.424 63.200 0.203 0.000 0.917 132 S HN 0.890 nan 8.310 nan 0.000 0.492 133 V N -0.207 119.693 119.914 -0.023 0.000 3.114 133 V HA 1.028 5.147 4.120 -0.001 0.000 0.308 133 V C -0.509 175.534 176.094 -0.084 0.000 1.168 133 V CA -1.282 60.979 62.300 -0.065 0.000 1.015 133 V CB 1.525 33.274 31.823 -0.123 0.000 1.050 133 V HN 0.903 nan 8.190 nan 0.000 0.433 134 A N 3.247 126.021 122.820 -0.076 0.000 2.355 134 A HA 1.026 5.345 4.320 -0.001 0.000 0.324 134 A C -0.484 177.058 177.584 -0.070 0.000 1.117 134 A CA -0.507 51.487 52.037 -0.072 0.000 0.785 134 A CB 1.354 20.337 19.000 -0.028 0.000 1.254 134 A HN 2.010 nan 8.150 nan 0.000 0.453 135 I N -2.086 118.438 120.570 -0.076 0.000 3.279 135 I HA 0.621 4.790 4.170 -0.001 0.000 0.315 135 I C -1.479 174.583 176.117 -0.092 0.000 1.225 135 I CA -0.965 60.289 61.300 -0.076 0.000 0.947 135 I CB 2.160 40.100 38.000 -0.101 0.000 1.293 135 I HN 0.465 nan 8.210 nan 0.000 0.468 136 D N 2.177 122.517 120.400 -0.100 0.000 2.359 136 D HA 0.607 5.246 4.640 -0.001 0.000 0.230 136 D C 0.022 176.154 176.300 -0.280 0.000 1.118 136 D CA -0.272 53.661 54.000 -0.110 0.000 0.844 136 D CB 1.623 42.400 40.800 -0.039 0.000 1.059 136 D HN 0.763 nan 8.370 nan 0.000 0.493 137 A N 2.948 125.540 122.820 -0.380 0.000 2.637 137 A HA 0.180 4.499 4.320 -0.001 0.000 0.293 137 A C 1.399 178.822 177.584 -0.269 0.000 1.216 137 A CA 0.055 51.618 52.037 -0.790 0.000 0.956 137 A CB -0.236 18.165 19.000 -0.998 0.000 1.174 137 A HN 0.470 nan 8.150 nan 0.000 0.525 138 S N -0.478 115.157 115.700 -0.108 0.000 2.527 138 S HA 0.220 4.689 4.470 -0.001 0.000 0.222 138 S C 0.591 175.229 174.600 0.064 0.000 0.985 138 S CA -0.073 58.122 58.200 -0.008 0.000 0.921 138 S CB -0.527 62.671 63.200 -0.004 0.000 0.772 138 S HN 0.428 nan 8.310 nan 0.000 0.529 139 L N 2.657 123.953 121.223 0.122 0.000 2.371 139 L HA 0.247 4.587 4.340 -0.001 0.000 0.272 139 L C 2.089 179.113 176.870 0.257 0.000 1.124 139 L CA -0.146 54.813 54.840 0.198 0.000 0.816 139 L CB 0.728 42.943 42.059 0.261 0.000 1.129 139 L HN 0.309 nan 8.230 nan 0.000 0.448 140 T N -2.952 111.747 114.554 0.242 0.000 2.833 140 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 140 T C 1.823 176.759 174.700 0.393 0.000 1.054 140 T CA 1.284 63.566 62.100 0.304 0.000 1.135 140 T CB -0.323 68.755 68.868 0.350 0.000 0.869 140 T HN 0.755 nan 8.240 nan 0.000 0.466 141 S N 0.859 116.792 115.700 0.389 0.000 2.399 141 S HA -0.067 4.402 4.470 -0.001 0.000 0.231 141 S C 1.718 176.596 174.600 0.463 0.000 1.022 141 S CA 0.770 59.245 58.200 0.458 0.000 0.983 141 S CB -0.965 62.529 63.200 0.491 0.000 0.803 141 S HN 0.546 nan 8.310 nan 0.000 0.480 142 F N 2.542 122.615 119.950 0.204 0.000 2.149 142 F HA 0.087 4.614 4.527 -0.001 0.000 0.294 142 F C 2.643 178.569 175.800 0.209 0.000 1.095 142 F CA 1.094 59.029 58.000 -0.109 0.000 1.276 142 F CB -0.400 38.507 39.000 -0.156 0.000 1.023 142 F HN 0.044 nan 8.300 nan 0.000 0.480 143 Q N -0.073 119.968 119.800 0.402 0.000 2.112 143 Q HA -0.210 4.130 4.340 -0.001 0.000 0.206 143 Q C 1.504 177.489 176.000 -0.025 0.000 0.987 143 Q CA 1.708 57.624 55.803 0.189 0.000 0.858 143 Q CB -0.788 27.765 28.738 -0.308 0.000 0.905 143 Q HN 0.487 nan 8.270 nan 0.000 0.420 144 F N -0.738 119.357 119.950 0.242 0.000 2.668 144 F HA 0.144 4.670 4.527 -0.001 0.000 0.297 144 F C 0.368 176.136 175.800 -0.053 0.000 1.124 144 F CA -1.259 56.790 58.000 0.082 0.000 1.353 144 F CB -0.586 38.456 39.000 0.069 0.000 0.992 144 F HN -0.024 nan 8.300 nan 0.000 0.524 145 Y N 1.372 121.576 120.300 -0.160 0.000 2.702 145 Y HA 0.103 4.652 4.550 -0.001 0.000 0.336 145 Y C 1.450 177.118 175.900 -0.388 0.000 1.235 145 Y CA 0.405 58.328 58.100 -0.296 0.000 1.492 145 Y CB 0.926 39.048 38.460 -0.564 0.000 1.308 145 Y HN 0.177 nan 8.280 nan 0.000 0.589 146 S N 3.149 118.192 115.700 -1.094 0.000 3.019 146 S HA 0.281 4.751 4.470 -0.001 0.000 0.258 146 S C -0.458 173.553 174.600 -0.982 0.000 1.082 146 S CA 0.149 57.852 58.200 -0.828 0.000 0.836 146 S CB 0.211 63.169 63.200 -0.404 0.000 0.834 146 S HN 0.724 nan 8.310 nan 0.000 0.457 147 K N -0.231 119.551 120.400 -1.031 0.000 2.578 147 K HA 0.641 4.961 4.320 -0.001 0.000 0.287 147 K C 0.091 176.563 176.600 -0.212 0.000 1.010 147 K CA -0.595 55.376 56.287 -0.527 0.000 0.889 147 K CB 0.830 33.182 32.500 -0.247 0.000 1.514 147 K HN 0.947 nan 8.250 nan 0.000 0.424 148 G N -0.293 108.527 108.800 0.033 0.000 2.760 148 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.246 148 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.246 148 G C -1.059 174.013 174.900 0.286 0.000 1.359 148 G CA -0.492 44.693 45.100 0.140 0.000 0.861 148 G HN 0.627 nan 8.290 nan 0.000 0.541 149 V N 1.240 121.291 119.914 0.229 0.000 2.389 149 V HA 0.373 4.492 4.120 -0.001 0.000 0.264 149 V C 0.438 176.726 176.094 0.322 0.000 1.049 149 V CA -0.254 62.194 62.300 0.246 0.000 0.932 149 V CB 0.784 32.727 31.823 0.200 0.000 1.011 149 V HN 0.804 nan 8.190 nan 0.000 0.475 150 Y N 6.714 127.150 120.300 0.226 0.000 2.465 150 Y HA 0.376 4.925 4.550 -0.001 0.000 0.331 150 Y C -0.677 175.409 175.900 0.310 0.000 1.102 150 Y CA -0.260 57.984 58.100 0.241 0.000 1.358 150 Y CB 0.216 38.719 38.460 0.073 0.000 1.213 150 Y HN 0.627 nan 8.280 nan 0.000 0.525 151 Y N 6.219 126.207 120.300 -0.520 0.000 2.358 151 Y HA 0.341 4.891 4.550 -0.001 0.000 0.324 151 Y C -2.018 173.609 175.900 -0.456 0.000 1.123 151 Y CA -1.286 56.568 58.100 -0.409 0.000 1.067 151 Y CB 1.137 39.528 38.460 -0.116 0.000 1.230 151 Y HN 0.686 nan 8.280 nan 0.000 0.429 152 D N 4.870 124.612 120.400 -1.097 0.000 2.788 152 D HA 0.222 4.861 4.640 -0.001 0.000 0.247 152 D C 0.104 175.983 176.300 -0.702 0.000 1.236 152 D CA -0.267 53.316 54.000 -0.696 0.000 0.898 152 D CB 1.787 42.383 40.800 -0.340 0.000 1.401 152 D HN 0.877 nan 8.370 nan 0.000 0.549 153 E N 0.823 120.701 120.200 -0.536 0.000 2.267 153 E HA -0.099 4.251 4.350 -0.001 0.000 0.197 153 E C 1.148 177.660 176.600 -0.147 0.000 0.998 153 E CA 0.846 57.070 56.400 -0.292 0.000 0.830 153 E CB 0.278 29.924 29.700 -0.091 0.000 0.751 153 E HN 0.220 nan 8.360 nan 0.000 0.491 154 S N -0.079 115.551 115.700 -0.117 0.000 2.593 154 S HA 0.016 4.485 4.470 -0.001 0.000 0.217 154 S C 0.611 175.198 174.600 -0.021 0.000 0.966 154 S CA -0.338 57.839 58.200 -0.039 0.000 0.914 154 S CB 0.049 63.248 63.200 -0.001 0.000 0.776 154 S HN 0.295 nan 8.310 nan 0.000 0.523 155 c N 3.517 122.087 118.600 -0.050 0.000 2.653 155 c HA 0.233 4.803 4.570 -0.001 0.000 0.421 155 c C 0.591 174.685 174.090 0.007 0.000 1.334 155 c CA -0.512 55.819 56.329 0.003 0.000 1.885 155 c CB -0.587 41.932 42.510 0.016 0.000 2.645 155 c HN 0.392 nan 8.230 nan 0.000 0.601 156 N N 1.529 120.239 118.700 0.017 0.000 2.511 156 N HA 0.136 4.876 4.740 -0.001 0.000 0.249 156 N C 0.892 176.414 175.510 0.019 0.000 0.971 156 N CA 0.014 53.075 53.050 0.017 0.000 0.938 156 N CB 1.540 40.035 38.487 0.014 0.000 1.131 156 N HN 0.800 nan 8.380 nan 0.000 0.505 157 S N 1.698 117.414 115.700 0.027 0.000 2.469 157 S HA -0.077 4.392 4.470 -0.001 0.000 0.238 157 S C 0.657 175.267 174.600 0.017 0.000 0.998 157 S CA 0.848 59.064 58.200 0.028 0.000 0.957 157 S CB 0.148 63.371 63.200 0.039 0.000 0.764 157 S HN 0.499 nan 8.310 nan 0.000 0.514 158 D N 1.320 121.729 120.400 0.015 0.000 2.349 158 D HA 0.111 4.751 4.640 -0.001 0.000 0.214 158 D C 0.084 176.390 176.300 0.010 0.000 1.063 158 D CA 0.181 54.188 54.000 0.012 0.000 0.847 158 D CB -0.171 40.637 40.800 0.012 0.000 0.933 158 D HN 0.405 nan 8.370 nan 0.000 0.513 159 N N 1.305 120.011 118.700 0.009 0.000 3.194 159 N HA 0.111 4.850 4.740 -0.001 0.000 0.271 159 N C -0.861 174.650 175.510 0.001 0.000 1.308 159 N CA -0.155 52.898 53.050 0.006 0.000 1.042 159 N CB -0.170 38.321 38.487 0.005 0.000 1.310 159 N HN -0.031 nan 8.380 nan 0.000 0.502 160 L N 2.153 123.381 121.223 0.008 0.000 2.313 160 L HA 0.277 4.617 4.340 -0.001 0.000 0.282 160 L C 0.507 177.390 176.870 0.021 0.000 1.092 160 L CA -0.361 54.485 54.840 0.009 0.000 0.831 160 L CB 0.442 42.512 42.059 0.019 0.000 1.159 160 L HN 0.526 nan 8.230 nan 0.000 0.442 161 N N 0.218 118.931 118.700 0.022 0.000 2.142 161 N HA 0.116 4.855 4.740 -0.001 0.000 0.233 161 N C -0.352 175.231 175.510 0.122 0.000 1.335 161 N CA -0.514 52.564 53.050 0.046 0.000 0.837 161 N CB 0.367 38.865 38.487 0.019 0.000 1.238 161 N HN 0.592 nan 8.380 nan 0.000 0.501 162 H N -0.032 119.011 119.070 -0.045 0.000 3.064 162 H HA 0.773 5.328 4.556 -0.001 0.000 0.352 162 H C -1.893 173.399 175.328 -0.061 0.000 1.260 162 H CA -0.695 55.324 56.048 -0.048 0.000 1.160 162 H CB 1.668 31.356 29.762 -0.123 0.000 1.879 162 H HN 0.225 nan 8.280 nan 0.000 0.544 163 A N 3.051 125.533 122.820 -0.564 0.000 2.355 163 A HA 0.758 5.077 4.320 -0.001 0.000 0.317 163 A C -0.737 176.492 177.584 -0.592 0.000 1.094 163 A CA 0.110 51.911 52.037 -0.395 0.000 0.764 163 A CB 0.604 19.526 19.000 -0.130 0.000 1.230 163 A HN 0.903 nan 8.150 nan 0.000 0.448 164 V N -0.279 119.420 119.914 -0.358 0.000 3.087 164 V HA 0.901 5.020 4.120 -0.001 0.000 0.311 164 V C -1.114 174.901 176.094 -0.131 0.000 1.333 164 V CA -0.906 61.220 62.300 -0.289 0.000 1.054 164 V CB 1.389 33.059 31.823 -0.254 0.000 1.123 164 V HN 1.105 nan 8.190 nan 0.000 0.473 165 L N 1.080 122.257 121.223 -0.077 0.000 2.409 165 L HA 0.918 5.257 4.340 -0.001 0.000 0.272 165 L C -0.046 176.861 176.870 0.062 0.000 0.980 165 L CA -0.377 54.465 54.840 0.005 0.000 0.826 165 L CB 1.336 43.412 42.059 0.027 0.000 1.268 165 L HN 1.165 nan 8.230 nan 0.000 0.407 166 A N 4.266 127.131 122.820 0.075 0.000 2.269 166 A HA 0.533 4.852 4.320 -0.001 0.000 0.302 166 A C 0.559 178.279 177.584 0.226 0.000 1.266 166 A CA 0.067 52.192 52.037 0.146 0.000 0.894 166 A CB 0.383 19.411 19.000 0.045 0.000 1.147 166 A HN 1.233 nan 8.150 nan 0.000 0.537 167 V N 0.701 120.794 119.914 0.299 0.000 3.319 167 V HA 0.665 4.784 4.120 -0.001 0.000 0.317 167 V C 0.562 176.886 176.094 0.383 0.000 1.411 167 V CA 0.489 62.997 62.300 0.346 0.000 1.112 167 V CB -0.807 31.216 31.823 0.333 0.000 1.031 167 V HN 1.605 nan 8.190 nan 0.000 0.448 168 G N 0.034 109.052 108.800 0.364 0.000 2.315 168 G HA2 0.510 4.469 3.960 -0.001 0.000 0.294 168 G HA3 0.510 4.469 3.960 -0.001 0.000 0.294 168 G C -1.653 173.472 174.900 0.375 0.000 1.300 168 G CA -0.090 45.131 45.100 0.203 0.000 0.843 168 G HN 1.189 nan 8.290 nan 0.000 0.527 169 Y N -2.205 118.175 120.300 0.135 0.000 2.604 169 Y HA 0.871 5.420 4.550 -0.001 0.000 0.331 169 Y C 0.221 176.010 175.900 -0.184 0.000 1.158 169 Y CA -0.496 57.599 58.100 -0.009 0.000 1.056 169 Y CB 1.188 39.518 38.460 -0.217 0.000 1.330 169 Y HN 1.861 nan 8.280 nan 0.000 0.457 170 G N 1.155 109.767 108.800 -0.312 0.000 2.529 170 G HA2 0.601 4.560 3.960 -0.001 0.000 0.238 170 G HA3 0.601 4.560 3.960 -0.001 0.000 0.238 170 G C -2.112 172.343 174.900 -0.743 0.000 1.207 170 G CA -0.781 44.063 45.100 -0.426 0.000 0.928 170 G HN 0.771 nan 8.290 nan 0.000 0.495 171 I N 0.305 120.601 120.570 -0.458 0.000 2.686 171 I HA 0.526 4.696 4.170 -0.001 0.000 0.295 171 I C -0.929 175.202 176.117 0.022 0.000 1.114 171 I CA -0.578 60.577 61.300 -0.242 0.000 1.038 171 I CB 2.634 40.558 38.000 -0.128 0.000 1.238 171 I HN 0.528 nan 8.210 nan 0.000 0.420 172 Q N 5.663 125.541 119.800 0.130 0.000 2.275 172 Q HA 0.352 4.691 4.340 -0.001 0.000 0.266 172 Q C -1.032 175.016 176.000 0.079 0.000 1.002 172 Q CA -0.661 55.231 55.803 0.149 0.000 0.761 172 Q CB 1.394 30.259 28.738 0.212 0.000 1.255 172 Q HN 0.516 nan 8.270 nan 0.000 0.446 173 K N 3.028 123.454 120.400 0.044 0.000 3.156 173 K HA -0.298 4.021 4.320 -0.001 0.000 0.266 173 K C 0.543 177.151 176.600 0.013 0.000 0.966 173 K CA 0.764 57.066 56.287 0.024 0.000 0.719 173 K CB -1.719 30.798 32.500 0.028 0.000 1.333 173 K HN 1.178 nan 8.250 nan 0.000 0.468 174 G N -0.538 108.263 108.800 0.001 0.000 2.234 174 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 174 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 174 G C -0.147 174.738 174.900 -0.025 0.000 0.987 174 G CA 0.568 45.658 45.100 -0.016 0.000 0.625 174 G HN 0.545 nan 8.290 nan 0.000 0.532 175 N N 0.859 119.557 118.700 -0.004 0.000 2.426 175 N HA 0.503 5.243 4.740 -0.001 0.000 0.275 175 N C -0.072 175.423 175.510 -0.026 0.000 1.019 175 N CA -0.550 52.495 53.050 -0.008 0.000 0.941 175 N CB 1.118 39.625 38.487 0.033 0.000 1.123 175 N HN 0.261 nan 8.380 nan 0.000 0.486 176 K N 2.498 122.840 120.400 -0.095 0.000 2.270 176 K HA 0.183 4.502 4.320 -0.001 0.000 0.276 176 K C -0.153 176.358 176.600 -0.148 0.000 1.023 176 K CA -0.257 55.907 56.287 -0.205 0.000 0.955 176 K CB 0.432 32.789 32.500 -0.238 0.000 0.975 176 K HN 0.709 nan 8.250 nan 0.000 0.471 177 H N -0.583 118.395 119.070 -0.155 0.000 2.966 177 H HA 0.333 4.889 4.556 -0.001 0.000 0.330 177 H C -1.440 173.786 175.328 -0.170 0.000 1.292 177 H CA -1.182 54.805 56.048 -0.102 0.000 1.127 177 H CB 0.822 30.613 29.762 0.049 0.000 1.863 177 H HN 0.550 nan 8.280 nan 0.000 0.543 178 W N 0.971 122.520 121.300 0.414 0.000 2.573 178 W HA 0.557 5.217 4.660 -0.000 0.000 0.326 178 W C -0.308 176.410 176.519 0.331 0.000 1.049 178 W CA -0.890 56.662 57.345 0.346 0.000 1.220 178 W CB 1.708 31.308 29.460 0.232 0.000 1.373 178 W HN 0.305 nan 8.180 nan 0.000 0.507 179 I N 5.466 126.370 120.570 0.558 0.000 2.304 179 I HA 0.217 4.386 4.170 -0.001 0.000 0.291 179 I C -0.331 176.003 176.117 0.361 0.000 1.018 179 I CA -0.613 60.897 61.300 0.350 0.000 1.260 179 I CB 0.232 38.385 38.000 0.255 0.000 1.390 179 I HN 0.106 nan 8.210 nan 0.000 0.475 180 I N 6.757 127.520 120.570 0.320 0.000 2.378 180 I HA 0.302 4.472 4.170 -0.001 0.000 0.291 180 I C 0.050 176.291 176.117 0.207 0.000 0.992 180 I CA -0.705 60.739 61.300 0.240 0.000 1.154 180 I CB 1.648 39.745 38.000 0.162 0.000 1.315 180 I HN 0.566 nan 8.210 nan 0.000 0.448 181 K N 5.330 125.764 120.400 0.057 0.000 2.234 181 K HA 0.272 4.591 4.320 -0.001 0.000 0.277 181 K C -0.341 176.078 176.600 -0.302 0.000 1.038 181 K CA -0.398 55.696 56.287 -0.322 0.000 0.888 181 K CB 0.985 33.372 32.500 -0.189 0.000 1.091 181 K HN 0.516 nan 8.250 nan 0.000 0.467 182 N N 0.705 119.171 118.700 -0.390 0.000 2.491 182 N HA 0.213 4.952 4.740 -0.001 0.000 0.279 182 N C -0.643 174.591 175.510 -0.459 0.000 1.236 182 N CA -0.436 52.319 53.050 -0.491 0.000 0.982 182 N CB 1.420 39.443 38.487 -0.772 0.000 1.194 182 N HN 0.546 nan 8.380 nan 0.000 0.582 183 S N -0.459 114.914 115.700 -0.545 0.000 2.668 183 S HA 0.282 4.752 4.470 -0.001 0.000 0.244 183 S C -0.578 173.884 174.600 -0.230 0.000 1.140 183 S CA -0.677 57.242 58.200 -0.469 0.000 1.134 183 S CB -0.527 62.277 63.200 -0.659 0.000 0.954 183 S HN 0.521 nan 8.310 nan 0.000 0.490 184 W N 2.202 123.294 121.300 -0.347 0.000 2.862 184 W HA 0.628 5.287 4.660 -0.002 0.000 0.426 184 W C 1.065 177.513 176.519 -0.119 0.000 0.950 184 W CA -0.521 56.648 57.345 -0.293 0.000 2.150 184 W CB -0.375 28.794 29.460 -0.485 0.000 1.161 184 W HN 0.759 nan 8.180 nan 0.000 0.696 185 G N 0.718 109.560 108.800 0.070 0.000 2.730 185 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.686 185 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.686 185 G C 0.547 175.529 174.900 0.137 0.000 1.343 185 G CA -0.424 44.725 45.100 0.081 0.000 0.826 185 G HN 0.223 nan 8.290 nan 0.000 0.582 186 E N 0.120 120.385 120.200 0.108 0.000 2.418 186 E HA -0.056 4.293 4.350 -0.001 0.000 0.197 186 E C 1.853 178.535 176.600 0.137 0.000 1.026 186 E CA 0.581 57.055 56.400 0.123 0.000 0.862 186 E CB -0.006 29.752 29.700 0.097 0.000 0.799 186 E HN 0.425 nan 8.360 nan 0.000 0.518 187 N N -0.083 118.705 118.700 0.146 0.000 2.467 187 N HA -0.060 4.680 4.740 -0.001 0.000 0.184 187 N C -0.150 175.460 175.510 0.167 0.000 1.106 187 N CA 0.302 53.428 53.050 0.127 0.000 0.892 187 N CB 0.082 38.634 38.487 0.108 0.000 0.969 187 N HN 0.178 nan 8.380 nan 0.000 0.454 188 W N 1.617 122.960 121.300 0.071 0.000 2.381 188 W HA 0.466 5.126 4.660 -0.001 0.000 0.329 188 W C 1.130 177.696 176.519 0.078 0.000 1.157 188 W CA 0.560 57.962 57.345 0.095 0.000 1.240 188 W CB 0.584 30.148 29.460 0.173 0.000 1.199 188 W HN 0.248 nan 8.180 nan 0.000 0.579 189 G N 3.500 111.564 108.800 -1.226 0.000 2.594 189 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.297 189 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.297 189 G C -0.054 174.640 174.900 -0.343 0.000 1.273 189 G CA 0.438 44.923 45.100 -1.023 0.000 0.974 189 G HN 0.840 nan 8.290 nan 0.000 0.552 190 N N 1.892 120.533 118.700 -0.098 0.000 2.767 190 N HA 0.265 5.004 4.740 -0.001 0.000 0.238 190 N C 0.361 175.943 175.510 0.121 0.000 1.083 190 N CA 0.346 53.398 53.050 0.003 0.000 0.964 190 N CB -0.522 38.004 38.487 0.064 0.000 1.252 190 N HN 0.658 nan 8.380 nan 0.000 0.512 191 K N 1.436 121.892 120.400 0.094 0.000 3.071 191 K HA -0.218 4.101 4.320 -0.001 0.000 0.265 191 K C 0.677 177.428 176.600 0.251 0.000 1.060 191 K CA 0.676 57.059 56.287 0.160 0.000 0.767 191 K CB -1.634 30.963 32.500 0.161 0.000 1.241 191 K HN 0.785 nan 8.250 nan 0.000 0.486 192 G N -1.651 107.283 108.800 0.224 0.000 2.195 192 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.246 192 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.246 192 G C -0.171 174.781 174.900 0.087 0.000 0.984 192 G CA 0.458 45.677 45.100 0.199 0.000 0.633 192 G HN 0.290 nan 8.290 nan 0.000 0.525 193 Y N -0.514 119.902 120.300 0.193 0.000 2.567 193 Y HA 0.826 5.376 4.550 -0.001 0.000 0.333 193 Y C 0.428 176.390 175.900 0.104 0.000 1.106 193 Y CA -0.921 57.275 58.100 0.160 0.000 1.157 193 Y CB 1.784 40.299 38.460 0.092 0.000 1.277 193 Y HN 0.266 nan 8.280 nan 0.000 0.490 194 I N 1.809 122.490 120.570 0.185 0.000 2.722 194 I HA 0.413 4.583 4.170 -0.001 0.000 0.295 194 I C -1.918 174.144 176.117 -0.092 0.000 1.161 194 I CA -0.786 60.378 61.300 -0.227 0.000 1.032 194 I CB 1.515 39.175 38.000 -0.567 0.000 1.244 194 I HN 0.454 nan 8.210 nan 0.000 0.421 195 L N 7.579 128.716 121.223 -0.144 0.000 2.264 195 L HA 0.512 4.851 4.340 -0.001 0.000 0.289 195 L C -0.529 176.395 176.870 0.090 0.000 1.044 195 L CA -0.343 54.470 54.840 -0.044 0.000 0.807 195 L CB 1.385 43.321 42.059 -0.205 0.000 1.192 195 L HN 0.548 nan 8.230 nan 0.000 0.425 196 M N 2.605 122.363 119.600 0.263 0.000 2.436 196 M HA 0.487 4.966 4.480 -0.001 0.000 0.331 196 M C 0.247 176.804 176.300 0.429 0.000 1.135 196 M CA -0.618 54.917 55.300 0.392 0.000 0.987 196 M CB 2.096 34.956 32.600 0.432 0.000 1.687 196 M HN 0.653 nan 8.290 nan 0.000 0.445 197 A N 2.967 126.014 122.820 0.379 0.000 2.584 197 A HA 0.118 4.437 4.320 -0.001 0.000 0.239 197 A C -0.039 177.711 177.584 0.276 0.000 1.043 197 A CA 0.522 52.724 52.037 0.275 0.000 0.756 197 A CB -0.023 19.134 19.000 0.262 0.000 0.963 197 A HN 0.896 nan 8.150 nan 0.000 0.511 198 R N 2.513 123.037 120.500 0.040 0.000 2.514 198 R HA 0.386 4.725 4.340 -0.001 0.000 0.301 198 R C -0.196 176.058 176.300 -0.077 0.000 0.962 198 R CA -0.463 55.544 56.100 -0.154 0.000 0.882 198 R CB 0.454 30.273 30.300 -0.803 0.000 1.143 198 R HN 0.834 nan 8.270 nan 0.000 0.452 199 N N 2.180 120.897 118.700 0.029 0.000 2.747 199 N HA -0.164 4.575 4.740 -0.001 0.000 0.249 199 N C -1.266 174.249 175.510 0.009 0.000 1.107 199 N CA 1.049 54.105 53.050 0.009 0.000 0.707 199 N CB -0.666 37.777 38.487 -0.073 0.000 1.054 199 N HN 0.674 nan 8.380 nan 0.000 0.555 200 K N 0.656 121.088 120.400 0.054 0.000 3.082 200 K HA 0.179 4.498 4.320 -0.001 0.000 0.203 200 K C 0.232 176.895 176.600 0.106 0.000 1.177 200 K CA -0.457 55.844 56.287 0.023 0.000 1.041 200 K CB 0.048 32.513 32.500 -0.060 0.000 1.312 200 K HN 0.221 nan 8.250 nan 0.000 0.526 201 N N 2.184 120.937 118.700 0.089 0.000 2.738 201 N HA -0.245 4.495 4.740 -0.001 0.000 0.249 201 N C -0.728 174.855 175.510 0.121 0.000 1.047 201 N CA 0.966 54.074 53.050 0.096 0.000 0.707 201 N CB -1.427 37.114 38.487 0.089 0.000 0.937 201 N HN 0.632 nan 8.380 nan 0.000 0.545 202 N N -2.072 116.713 118.700 0.142 0.000 2.725 202 N HA -0.210 4.529 4.740 -0.001 0.000 0.251 202 N C -0.295 175.306 175.510 0.152 0.000 1.031 202 N CA 1.162 54.298 53.050 0.144 0.000 0.720 202 N CB -1.257 37.287 38.487 0.095 0.000 0.930 202 N HN 0.816 nan 8.380 nan 0.000 0.543 203 A N 0.389 123.336 122.820 0.211 0.000 2.567 203 A HA 0.323 4.642 4.320 -0.001 0.000 0.240 203 A C 1.808 179.499 177.584 0.179 0.000 1.053 203 A CA 0.619 52.791 52.037 0.225 0.000 0.755 203 A CB -0.246 18.962 19.000 0.346 0.000 0.978 203 A HN 1.326 nan 8.150 nan 0.000 0.507 204 c N 0.708 119.382 118.600 0.124 0.000 4.326 204 c HA -0.164 4.406 4.570 -0.001 0.000 0.284 204 c C 1.729 175.851 174.090 0.054 0.000 1.419 204 c CA 0.870 57.255 56.329 0.093 0.000 1.920 204 c CB -2.260 40.340 42.510 0.150 0.000 1.306 204 c HN 2.866 nan 8.230 nan 0.000 0.786 205 G N -0.523 108.311 108.800 0.057 0.000 2.160 205 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.251 205 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.251 205 G C 0.503 175.404 174.900 0.001 0.000 1.008 205 G CA 0.506 45.622 45.100 0.027 0.000 0.724 205 G HN 1.076 nan 8.290 nan 0.000 0.514 206 I N 0.388 120.963 120.570 0.007 0.000 2.300 206 I HA 0.019 4.189 4.170 -0.001 0.000 0.252 206 I C 2.368 178.400 176.117 -0.141 0.000 1.119 206 I CA 2.778 64.029 61.300 -0.081 0.000 1.384 206 I CB 0.002 37.937 38.000 -0.109 0.000 1.062 206 I HN 0.687 nan 8.210 nan 0.000 0.426 207 A N -0.738 122.038 122.820 -0.073 0.000 2.500 207 A HA 0.261 4.580 4.320 -0.001 0.000 0.267 207 A C 1.410 178.974 177.584 -0.034 0.000 1.290 207 A CA -0.170 51.825 52.037 -0.069 0.000 0.928 207 A CB -0.580 18.406 19.000 -0.023 0.000 1.066 207 A HN 0.378 nan 8.150 nan 0.000 0.516 208 N N -0.539 118.141 118.700 -0.032 0.000 2.415 208 N HA 0.099 4.838 4.740 -0.001 0.000 0.176 208 N C -0.084 175.400 175.510 -0.044 0.000 1.042 208 N CA 0.714 53.748 53.050 -0.027 0.000 0.902 208 N CB 0.413 38.891 38.487 -0.017 0.000 0.986 208 N HN 0.389 nan 8.380 nan 0.000 0.447 209 L N 0.192 121.383 121.223 -0.053 0.000 2.527 209 L HA 0.509 4.849 4.340 -0.001 0.000 0.261 209 L C -1.122 175.716 176.870 -0.053 0.000 1.534 209 L CA -0.323 54.475 54.840 -0.071 0.000 0.757 209 L CB 0.422 42.431 42.059 -0.082 0.000 0.999 209 L HN -0.132 nan 8.230 nan 0.000 0.517 210 A N 0.854 123.654 122.820 -0.034 0.000 2.312 210 A HA 0.959 5.278 4.320 -0.001 0.000 0.326 210 A C -0.201 177.409 177.584 0.043 0.000 1.172 210 A CA 0.248 52.285 52.037 0.000 0.000 0.821 210 A CB 1.125 20.115 19.000 -0.017 0.000 1.166 210 A HN 0.623 nan 8.150 nan 0.000 0.493 211 S N 0.053 115.819 115.700 0.110 0.000 2.588 211 S HA 0.847 5.316 4.470 -0.001 0.000 0.269 211 S C -0.886 173.849 174.600 0.226 0.000 1.157 211 S CA -0.659 57.606 58.200 0.109 0.000 0.824 211 S CB 1.031 64.309 63.200 0.131 0.000 1.126 211 S HN 1.799 nan 8.310 nan 0.000 0.464 212 F N -1.576 118.397 119.950 0.039 0.000 2.631 212 F HA 0.925 5.452 4.527 0.000 0.000 0.308 212 F C -3.287 172.247 175.800 -0.443 0.000 1.097 212 F CA -2.336 55.564 58.000 -0.168 0.000 0.952 212 F CB 1.234 40.186 39.000 -0.081 0.000 1.307 212 F HN 0.492 nan 8.300 nan 0.000 0.450 213 P HA 0.308 nan 4.420 nan 0.000 0.281 213 P C -1.617 175.645 177.300 -0.064 0.000 1.249 213 P CA -0.486 62.282 63.100 -0.553 0.000 0.810 213 P CB 1.958 33.209 31.700 -0.749 0.000 1.008 214 K N 2.117 122.481 120.400 -0.059 0.000 2.159 214 K HA 0.590 4.909 4.320 -0.001 0.000 0.266 214 K C 0.084 176.682 176.600 -0.003 0.000 0.975 214 K CA -0.573 55.726 56.287 0.021 0.000 0.865 214 K CB 1.686 34.183 32.500 -0.004 0.000 1.087 214 K HN 0.501 nan 8.250 nan 0.000 0.446 215 M N 0.000 119.605 119.600 0.009 0.000 2.572 215 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 215 M CA 0.000 55.300 55.300 0.001 0.000 0.988 215 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411