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 2px8_1_A DATA FIRST_RESID 4 DATA SEQUENCE GGRTLGEQWK EXLNAMGKEE FFSYRKEAIL EVDRTEARRA RREGNKVGGH DATA SEQUENCE PVSRGTAKLR WLVERRFVQP IGXVVDLGCG RGGWSYYAAT MXNVQEVRGY DATA SEQUENCE TXGGPGHEEP MLMQSYGWNI VTMKSGVDVF YKPSEISDTL LCDIGESSPS DATA SEQUENCE AEIEEQRTLR ILEMVSDWLS RGPKEFCIKI LCPYMPKVIE KLESLQRRFG DATA SEQUENCE GGLVRVPLSR NSNHEMYWVS GASGNIVHAV NMTSQVLIGR MDKKIWKGPK DATA SEQUENCE YEEDVNLGSG TRAV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 4 G C 0.000 174.908 174.900 0.013 0.000 0.946 4 G CA 0.000 45.107 45.100 0.011 0.000 0.502 5 G N -0.693 108.115 108.800 0.013 0.000 2.782 5 G HA2 -0.000 3.956 3.960 -0.005 0.000 0.228 5 G HA3 -0.000 3.956 3.960 -0.005 0.000 0.228 5 G C 0.093 175.005 174.900 0.021 0.000 1.372 5 G CA 0.036 45.145 45.100 0.015 0.000 0.862 5 G HN 0.806 nan 8.290 nan 0.000 0.547 6 R N 0.493 121.006 120.500 0.022 0.000 2.590 6 R HA 0.425 4.762 4.340 -0.005 0.000 0.274 6 R C 1.385 177.707 176.300 0.036 0.000 1.061 6 R CA 0.674 56.793 56.100 0.032 0.000 1.081 6 R CB 0.246 30.563 30.300 0.028 0.000 0.984 6 R HN 0.903 nan 8.270 nan 0.000 0.448 7 T N -0.094 114.492 114.554 0.053 0.000 2.849 7 T HA 0.077 4.424 4.350 -0.005 0.000 0.284 7 T C 1.235 175.955 174.700 0.034 0.000 1.004 7 T CA -0.924 61.207 62.100 0.052 0.000 1.021 7 T CB 0.833 69.752 68.868 0.086 0.000 1.013 7 T HN 0.414 nan 8.240 nan 0.000 0.527 8 L N 2.085 123.321 121.223 0.022 0.000 2.046 8 L HA 0.171 4.508 4.340 -0.005 0.000 0.208 8 L C 2.649 179.510 176.870 -0.015 0.000 1.077 8 L CA 2.457 57.305 54.840 0.015 0.000 0.747 8 L CB -1.451 40.619 42.059 0.018 0.000 0.896 8 L HN 1.007 nan 8.230 nan 0.000 0.432 9 G N -1.367 107.363 108.800 -0.117 0.000 2.442 9 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.219 9 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.219 9 G C 1.474 176.031 174.900 -0.571 0.000 1.141 9 G CA 0.862 45.651 45.100 -0.519 0.000 0.763 9 G HN 0.525 nan 8.290 nan 0.000 0.554 10 E N -0.168 119.915 120.200 -0.194 0.000 2.106 10 E HA -0.107 4.239 4.350 -0.005 0.000 0.192 10 E C 2.732 179.326 176.600 -0.010 0.000 0.984 10 E CA 0.735 57.132 56.400 -0.004 0.000 0.806 10 E CB 0.007 29.771 29.700 0.107 0.000 0.750 10 E HN 0.357 nan 8.360 nan 0.000 0.458 11 Q N -0.415 119.387 119.800 0.002 0.000 2.119 11 Q HA -0.171 4.166 4.340 -0.005 0.000 0.201 11 Q C 1.822 177.829 176.000 0.011 0.000 0.972 11 Q CA 1.013 56.819 55.803 0.006 0.000 0.847 11 Q CB -0.464 28.286 28.738 0.021 0.000 0.903 11 Q HN 0.459 nan 8.270 nan 0.000 0.433 12 W N 2.538 123.757 121.300 -0.135 0.000 2.333 12 W HA -0.255 4.401 4.660 -0.006 0.000 0.316 12 W C 2.226 178.689 176.519 -0.094 0.000 1.215 12 W CA 1.978 59.259 57.345 -0.107 0.000 1.278 12 W CB -0.139 29.270 29.460 -0.085 0.000 1.154 12 W HN 0.012 nan 8.180 nan 0.000 0.486 13 K N 1.110 121.318 120.400 -0.321 0.000 2.057 13 K HA -0.153 4.164 4.320 -0.005 0.000 0.207 13 K C 1.091 177.466 176.600 -0.374 0.000 1.049 13 K CA 1.385 57.339 56.287 -0.556 0.000 0.931 13 K CB -0.600 31.854 32.500 -0.078 0.000 0.714 13 K HN 0.014 nan 8.250 nan 0.000 0.440 17 N N 1.057 119.595 118.700 -0.271 0.000 2.443 17 N HA 0.065 4.801 4.740 -0.005 0.000 0.184 17 N C 1.421 176.831 175.510 -0.167 0.000 1.037 17 N CA 1.263 54.187 53.050 -0.211 0.000 0.896 17 N CB -0.113 38.268 38.487 -0.177 0.000 0.959 17 N HN 0.597 nan 8.380 nan 0.000 0.442 18 A N -0.182 122.546 122.820 -0.153 0.000 2.238 18 A HA 0.201 4.518 4.320 -0.005 0.000 0.210 18 A C 0.973 178.503 177.584 -0.090 0.000 1.179 18 A CA -0.106 51.865 52.037 -0.111 0.000 0.827 18 A CB -0.069 18.872 19.000 -0.098 0.000 0.856 18 A HN 0.131 nan 8.150 nan 0.000 0.488 19 M N 0.345 119.887 119.600 -0.096 0.000 2.243 19 M HA 0.314 4.790 4.480 -0.005 0.000 0.341 19 M C 1.046 177.330 176.300 -0.028 0.000 1.130 19 M CA 0.058 55.331 55.300 -0.044 0.000 1.162 19 M CB 0.668 33.263 32.600 -0.008 0.000 1.497 19 M HN 0.314 nan 8.290 nan 0.000 0.456 20 G N 1.024 109.832 108.800 0.013 0.000 2.599 20 G HA2 0.121 4.078 3.960 -0.005 0.000 0.264 20 G HA3 0.121 4.078 3.960 -0.005 0.000 0.264 20 G C 0.558 175.498 174.900 0.067 0.000 1.200 20 G CA -0.491 44.625 45.100 0.026 0.000 0.896 20 G HN 0.885 nan 8.290 nan 0.000 0.536 21 K N -0.435 120.014 120.400 0.082 0.000 2.020 21 K HA -0.197 4.119 4.320 -0.005 0.000 0.212 21 K C 2.326 179.105 176.600 0.299 0.000 1.050 21 K CA 2.141 58.538 56.287 0.184 0.000 0.929 21 K CB -0.125 32.483 32.500 0.180 0.000 0.714 21 K HN 0.596 nan 8.250 nan 0.000 0.443 22 E N 1.176 121.491 120.200 0.190 0.000 2.038 22 E HA -0.250 4.096 4.350 -0.005 0.000 0.195 22 E C 1.850 178.503 176.600 0.088 0.000 1.000 22 E CA 2.126 58.615 56.400 0.149 0.000 0.803 22 E CB -0.301 29.456 29.700 0.094 0.000 0.750 22 E HN 0.392 nan 8.360 nan 0.000 0.448 23 E N -1.104 119.145 120.200 0.080 0.000 2.085 23 E HA -0.217 4.130 4.350 -0.005 0.000 0.194 23 E C 1.964 178.538 176.600 -0.045 0.000 0.994 23 E CA 1.266 57.686 56.400 0.033 0.000 0.801 23 E CB -0.410 29.367 29.700 0.127 0.000 0.743 23 E HN 0.417 nan 8.360 nan 0.000 0.453 24 F N 0.250 120.133 119.950 -0.111 0.000 2.095 24 F HA -0.218 4.306 4.527 -0.006 0.000 0.298 24 F C 1.730 177.384 175.800 -0.242 0.000 1.104 24 F CA 1.718 59.599 58.000 -0.197 0.000 1.232 24 F CB -0.479 38.308 39.000 -0.355 0.000 0.987 24 F HN 0.015 nan 8.300 nan 0.000 0.475 25 F N 0.403 120.236 119.950 -0.194 0.000 2.325 25 F HA -0.116 4.407 4.527 -0.005 0.000 0.299 25 F C 2.794 178.355 175.800 -0.398 0.000 1.090 25 F CA 1.075 58.893 58.000 -0.304 0.000 1.392 25 F CB -0.710 38.246 39.000 -0.072 0.000 1.053 25 F HN 0.106 nan 8.300 nan 0.000 0.521 26 S N -0.576 114.911 115.700 -0.356 0.000 2.371 26 S HA -0.266 4.201 4.470 -0.005 0.000 0.224 26 S C 1.944 176.048 174.600 -0.827 0.000 1.029 26 S CA 0.930 58.690 58.200 -0.734 0.000 0.978 26 S CB -1.287 61.099 63.200 -1.357 0.000 0.833 26 S HN 0.472 nan 8.310 nan 0.000 0.466 27 Y N 2.902 122.662 120.300 -0.901 0.000 2.128 27 Y HA -0.097 4.449 4.550 -0.006 0.000 0.284 27 Y C 2.685 178.405 175.900 -0.300 0.000 1.154 27 Y CA 1.853 59.683 58.100 -0.450 0.000 1.149 27 Y CB -0.691 37.639 38.460 -0.217 0.000 0.976 27 Y HN 0.166 nan 8.280 nan 0.000 0.505 28 R N 0.770 120.910 120.500 -0.601 0.000 2.165 28 R HA -0.265 4.072 4.340 -0.005 0.000 0.254 28 R C 1.545 177.589 176.300 -0.425 0.000 1.153 28 R CA 2.675 58.416 56.100 -0.597 0.000 0.971 28 R CB -0.263 29.652 30.300 -0.641 0.000 0.878 28 R HN 0.592 nan 8.270 nan 0.000 0.449 29 K N -0.629 119.571 120.400 -0.333 0.000 2.387 29 K HA 0.132 4.449 4.320 -0.005 0.000 0.203 29 K C -0.293 176.198 176.600 -0.183 0.000 1.030 29 K CA -0.286 55.866 56.287 -0.225 0.000 1.099 29 K CB 0.685 33.093 32.500 -0.153 0.000 0.863 29 K HN -0.105 nan 8.250 nan 0.000 0.529 30 E N 1.953 122.043 120.200 -0.183 0.000 2.328 30 E HA 0.192 4.539 4.350 -0.005 0.000 0.265 30 E C 0.318 176.893 176.600 -0.041 0.000 1.057 30 E CA 0.818 57.216 56.400 -0.003 0.000 0.916 30 E CB 0.380 30.226 29.700 0.243 0.000 0.993 30 E HN 0.389 nan 8.360 nan 0.000 0.446 31 A N 3.544 126.349 122.820 -0.024 0.000 2.847 31 A HA -0.255 4.062 4.320 -0.005 0.000 0.263 31 A C 0.588 178.118 177.584 -0.090 0.000 1.391 31 A CA 1.198 53.210 52.037 -0.041 0.000 0.866 31 A CB -2.816 16.179 19.000 -0.008 0.000 1.057 31 A HN 0.780 nan 8.150 nan 0.000 0.673 32 I N -3.038 117.451 120.570 -0.136 0.000 2.886 32 I HA 0.720 4.887 4.170 -0.005 0.000 0.299 32 I C 0.423 176.438 176.117 -0.170 0.000 1.044 32 I CA -1.157 60.047 61.300 -0.161 0.000 1.310 32 I CB 0.663 38.554 38.000 -0.183 0.000 1.441 32 I HN 0.224 nan 8.210 nan 0.000 0.578 33 L N 3.213 124.341 121.223 -0.159 0.000 2.305 33 L HA 0.430 4.767 4.340 -0.005 0.000 0.281 33 L C -0.293 176.481 176.870 -0.159 0.000 1.085 33 L CA 0.490 55.247 54.840 -0.139 0.000 0.813 33 L CB 0.575 42.579 42.059 -0.092 0.000 1.157 33 L HN 0.826 nan 8.230 nan 0.000 0.436 34 E N 3.534 123.618 120.200 -0.193 0.000 2.292 34 E HA 0.507 4.853 4.350 -0.005 0.000 0.272 34 E C -1.414 175.189 176.600 0.004 0.000 0.881 34 E CA -0.948 55.365 56.400 -0.145 0.000 0.754 34 E CB 1.940 31.471 29.700 -0.281 0.000 1.201 34 E HN 0.502 nan 8.360 nan 0.000 0.425 35 V N 1.217 121.172 119.914 0.068 0.000 2.546 35 V HA 0.336 4.453 4.120 -0.005 0.000 0.284 35 V C 0.013 176.214 176.094 0.179 0.000 1.050 35 V CA -0.762 61.611 62.300 0.121 0.000 0.981 35 V CB 1.399 33.272 31.823 0.083 0.000 0.990 35 V HN 0.716 nan 8.190 nan 0.000 0.474 36 D N 3.947 124.460 120.400 0.189 0.000 2.346 36 D HA 0.181 4.817 4.640 -0.005 0.000 0.260 36 D C 0.912 177.265 176.300 0.089 0.000 1.252 36 D CA -0.033 54.045 54.000 0.131 0.000 0.895 36 D CB 0.709 41.545 40.800 0.061 0.000 1.097 36 D HN 0.521 nan 8.370 nan 0.000 0.489 37 R N 2.816 123.363 120.500 0.078 0.000 2.359 37 R HA 0.069 4.406 4.340 -0.005 0.000 0.231 37 R C 1.317 177.639 176.300 0.036 0.000 0.913 37 R CA 0.043 56.182 56.100 0.064 0.000 1.075 37 R CB -0.160 30.177 30.300 0.062 0.000 1.087 37 R HN 0.473 nan 8.270 nan 0.000 0.515 38 T N 1.443 116.009 114.554 0.020 0.000 2.635 38 T HA -0.155 4.192 4.350 -0.005 0.000 0.267 38 T C 1.531 176.221 174.700 -0.015 0.000 1.040 38 T CA 1.356 63.453 62.100 -0.005 0.000 1.156 38 T CB 0.090 68.946 68.868 -0.019 0.000 0.863 38 T HN 0.241 nan 8.240 nan 0.000 0.430 39 E N 1.091 121.296 120.200 0.008 0.000 2.077 39 E HA -0.036 4.310 4.350 -0.005 0.000 0.193 39 E C 2.566 179.072 176.600 -0.156 0.000 0.989 39 E CA 1.131 57.521 56.400 -0.016 0.000 0.800 39 E CB -0.438 29.331 29.700 0.116 0.000 0.746 39 E HN 0.528 nan 8.360 nan 0.000 0.452 40 A N 1.410 124.207 122.820 -0.037 0.000 1.969 40 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 40 A C 2.156 179.677 177.584 -0.105 0.000 1.169 40 A CA 0.988 52.978 52.037 -0.078 0.000 0.635 40 A CB -0.317 18.738 19.000 0.092 0.000 0.810 40 A HN 0.077 nan 8.150 nan 0.000 0.445 41 R N -0.420 120.043 120.500 -0.062 0.000 2.092 41 R HA -0.137 4.200 4.340 -0.005 0.000 0.231 41 R C 2.366 178.620 176.300 -0.077 0.000 1.119 41 R CA 1.609 57.679 56.100 -0.050 0.000 0.970 41 R CB -0.248 30.037 30.300 -0.025 0.000 0.864 41 R HN 0.700 nan 8.270 nan 0.000 0.440 42 R N 0.534 120.973 120.500 -0.101 0.000 2.115 42 R HA 0.073 4.410 4.340 -0.005 0.000 0.226 42 R C 1.941 178.154 176.300 -0.145 0.000 1.100 42 R CA 1.456 57.494 56.100 -0.104 0.000 0.980 42 R CB -0.646 29.602 30.300 -0.088 0.000 0.875 42 R HN 0.072 nan 8.270 nan 0.000 0.445 43 A N 1.372 124.041 122.820 -0.252 0.000 1.898 43 A HA -0.062 4.255 4.320 -0.005 0.000 0.216 43 A C 2.269 179.764 177.584 -0.147 0.000 1.181 43 A CA 1.268 53.132 52.037 -0.287 0.000 0.620 43 A CB -0.556 18.059 19.000 -0.642 0.000 0.819 43 A HN 0.279 nan 8.150 nan 0.000 0.442 44 R N 0.662 121.094 120.500 -0.114 0.000 2.096 44 R HA -0.193 4.144 4.340 -0.005 0.000 0.240 44 R C 2.346 178.617 176.300 -0.048 0.000 1.139 44 R CA 2.076 58.141 56.100 -0.059 0.000 0.952 44 R CB -0.417 29.862 30.300 -0.036 0.000 0.854 44 R HN 0.768 nan 8.270 nan 0.000 0.436 45 R N -0.271 120.198 120.500 -0.052 0.000 2.193 45 R HA 0.006 4.343 4.340 -0.005 0.000 0.213 45 R C 1.279 177.555 176.300 -0.041 0.000 1.055 45 R CA 1.103 57.180 56.100 -0.039 0.000 0.995 45 R CB -0.195 30.084 30.300 -0.035 0.000 0.893 45 R HN 0.258 nan 8.270 nan 0.000 0.459 46 E N 0.757 120.925 120.200 -0.053 0.000 2.489 46 E HA 0.073 4.419 4.350 -0.005 0.000 0.193 46 E C 0.473 177.047 176.600 -0.043 0.000 1.057 46 E CA 0.289 56.661 56.400 -0.047 0.000 0.866 46 E CB 0.391 30.058 29.700 -0.055 0.000 0.916 46 E HN 0.628 nan 8.360 nan 0.000 0.500 47 G N 2.701 111.473 108.800 -0.046 0.000 2.198 47 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.260 47 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.260 47 G C -0.033 174.837 174.900 -0.049 0.000 1.025 47 G CA 0.286 45.359 45.100 -0.044 0.000 0.769 47 G HN 0.236 nan 8.290 nan 0.000 0.507 48 N N 0.228 118.898 118.700 -0.050 0.000 2.405 48 N HA 0.305 5.042 4.740 -0.005 0.000 0.260 48 N C 1.192 176.686 175.510 -0.026 0.000 1.152 48 N CA -0.020 53.010 53.050 -0.033 0.000 0.948 48 N CB 0.479 38.951 38.487 -0.025 0.000 1.111 48 N HN 0.475 nan 8.380 nan 0.000 0.485 49 K N 1.898 122.264 120.400 -0.057 0.000 2.355 49 K HA 0.084 4.401 4.320 -0.005 0.000 0.198 49 K C 1.017 177.554 176.600 -0.105 0.000 1.039 49 K CA 0.263 56.486 56.287 -0.108 0.000 1.075 49 K CB 0.650 33.043 32.500 -0.179 0.000 0.870 49 K HN 0.481 nan 8.250 nan 0.000 0.540 50 V N -4.109 115.779 119.914 -0.045 0.000 3.477 50 V HA 0.320 4.436 4.120 -0.005 0.000 0.297 50 V C 1.313 177.410 176.094 0.004 0.000 1.433 50 V CA 0.285 62.565 62.300 -0.033 0.000 1.052 50 V CB 0.525 32.329 31.823 -0.032 0.000 0.895 50 V HN 0.105 nan 8.190 nan 0.000 0.438 51 G N 0.503 109.336 108.800 0.056 0.000 2.813 51 G HA2 0.387 4.344 3.960 -0.005 0.000 0.209 51 G HA3 0.387 4.344 3.960 -0.005 0.000 0.209 51 G C 1.379 176.122 174.900 -0.261 0.000 1.150 51 G CA 0.482 45.592 45.100 0.016 0.000 0.785 51 G HN 1.540 nan 8.290 nan 0.000 0.535 52 G N -0.571 108.136 108.800 -0.155 0.000 2.157 52 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.248 52 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.248 52 G C 0.065 174.852 174.900 -0.189 0.000 0.979 52 G CA 0.166 45.168 45.100 -0.164 0.000 0.650 52 G HN 0.718 nan 8.290 nan 0.000 0.529 53 H N 1.667 120.739 119.070 0.004 0.000 2.819 53 H HA 0.444 4.997 4.556 -0.006 0.000 0.303 53 H C -1.986 173.353 175.328 0.019 0.000 1.058 53 H CA -1.049 55.007 56.048 0.013 0.000 1.471 53 H CB 0.593 30.357 29.762 0.002 0.000 1.480 53 H HN 0.191 nan 8.280 nan 0.000 0.517 54 P HA -0.108 nan 4.420 nan 0.000 0.269 54 P C 1.023 178.402 177.300 0.131 0.000 1.215 54 P CA -0.117 63.065 63.100 0.137 0.000 0.780 54 P CB 0.847 32.626 31.700 0.132 0.000 0.898 55 V N -0.294 119.709 119.914 0.148 0.000 2.809 55 V HA -0.006 4.111 4.120 -0.005 0.000 0.256 55 V C 0.657 176.817 176.094 0.110 0.000 1.080 55 V CA 1.653 64.030 62.300 0.129 0.000 1.102 55 V CB -1.043 30.889 31.823 0.181 0.000 0.705 55 V HN 0.669 nan 8.190 nan 0.000 0.475 56 S N -1.257 114.515 115.700 0.120 0.000 2.688 56 S HA 0.513 4.980 4.470 -0.005 0.000 0.275 56 S C 0.274 174.933 174.600 0.099 0.000 1.175 56 S CA -0.748 57.509 58.200 0.095 0.000 0.818 56 S CB 1.654 64.902 63.200 0.081 0.000 1.157 56 S HN 0.138 nan 8.310 nan 0.000 0.482 57 R N -0.062 120.487 120.500 0.082 0.000 2.235 57 R HA 0.083 4.420 4.340 -0.005 0.000 0.213 57 R C 2.185 178.548 176.300 0.105 0.000 1.059 57 R CA 1.077 57.225 56.100 0.080 0.000 0.997 57 R CB -0.813 29.525 30.300 0.063 0.000 0.884 57 R HN 0.835 nan 8.270 nan 0.000 0.462 58 G N 0.157 109.038 108.800 0.136 0.000 2.448 58 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.219 58 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.219 58 G C 1.274 176.390 174.900 0.359 0.000 1.127 58 G CA 1.074 46.327 45.100 0.256 0.000 0.766 58 G HN 0.222 nan 8.290 nan 0.000 0.552 59 T N 1.703 116.386 114.554 0.216 0.000 2.684 59 T HA -0.063 4.284 4.350 -0.005 0.000 0.267 59 T C 2.825 177.431 174.700 -0.156 0.000 1.036 59 T CA 1.606 63.740 62.100 0.057 0.000 1.148 59 T CB -0.411 68.510 68.868 0.088 0.000 0.863 59 T HN 0.383 nan 8.240 nan 0.000 0.436 60 A N 1.511 124.303 122.820 -0.046 0.000 1.972 60 A HA -0.135 4.182 4.320 -0.005 0.000 0.219 60 A C 2.271 179.835 177.584 -0.033 0.000 1.169 60 A CA 1.540 53.547 52.037 -0.050 0.000 0.635 60 A CB -0.416 18.594 19.000 0.018 0.000 0.810 60 A HN 0.452 nan 8.150 nan 0.000 0.446 61 K N -1.094 119.308 120.400 0.003 0.000 2.001 61 K HA -0.079 4.238 4.320 -0.005 0.000 0.208 61 K C 1.917 178.438 176.600 -0.131 0.000 1.048 61 K CA 1.283 57.563 56.287 -0.011 0.000 0.932 61 K CB -0.372 32.177 32.500 0.082 0.000 0.715 61 K HN 0.362 nan 8.250 nan 0.000 0.437 62 L N 1.870 122.912 121.223 -0.302 0.000 2.046 62 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 62 L C 2.354 178.980 176.870 -0.406 0.000 1.077 62 L CA 1.588 56.075 54.840 -0.587 0.000 0.747 62 L CB -0.555 40.932 42.059 -0.953 0.000 0.896 62 L HN 0.107 nan 8.230 nan 0.000 0.432 63 R N -1.302 118.839 120.500 -0.598 0.000 2.096 63 R HA -0.282 4.054 4.340 -0.005 0.000 0.240 63 R C 2.268 178.519 176.300 -0.082 0.000 1.139 63 R CA 2.283 58.107 56.100 -0.460 0.000 0.952 63 R CB -1.113 28.913 30.300 -0.456 0.000 0.854 63 R HN 0.572 nan 8.270 nan 0.000 0.436 64 W N 1.227 122.425 121.300 -0.170 0.000 2.318 64 W HA -0.226 4.430 4.660 -0.007 0.000 0.313 64 W C 2.064 178.582 176.519 -0.003 0.000 1.221 64 W CA 1.828 59.133 57.345 -0.068 0.000 1.266 64 W CB -0.382 29.045 29.460 -0.055 0.000 1.150 64 W HN 0.078 nan 8.180 nan 0.000 0.496 65 L N -1.043 120.342 121.223 0.269 0.000 2.072 65 L HA -0.209 4.128 4.340 -0.005 0.000 0.205 65 L C 2.236 179.149 176.870 0.071 0.000 1.079 65 L CA 0.990 55.997 54.840 0.278 0.000 0.752 65 L CB -1.313 40.831 42.059 0.141 0.000 0.906 65 L HN -0.180 nan 8.230 nan 0.000 0.436 66 V N -0.243 119.673 119.914 0.003 0.000 2.358 66 V HA -0.236 3.880 4.120 -0.005 0.000 0.246 66 V C 2.327 178.371 176.094 -0.083 0.000 1.047 66 V CA 1.640 63.933 62.300 -0.011 0.000 1.035 66 V CB -0.460 31.430 31.823 0.111 0.000 0.658 66 V HN 0.440 nan 8.190 nan 0.000 0.452 67 E N -0.164 119.974 120.200 -0.105 0.000 2.265 67 E HA -0.166 4.181 4.350 -0.005 0.000 0.196 67 E C 2.013 178.439 176.600 -0.289 0.000 0.996 67 E CA 0.694 56.993 56.400 -0.169 0.000 0.832 67 E CB -0.063 29.538 29.700 -0.165 0.000 0.756 67 E HN 0.509 nan 8.360 nan 0.000 0.491 68 R N -0.025 120.236 120.500 -0.398 0.000 2.393 68 R HA 0.200 4.536 4.340 -0.005 0.000 0.244 68 R C 0.044 175.930 176.300 -0.690 0.000 0.920 68 R CA -0.086 55.648 56.100 -0.611 0.000 1.076 68 R CB 0.332 30.123 30.300 -0.849 0.000 1.119 68 R HN 0.012 nan 8.270 nan 0.000 0.524 69 R N -1.288 118.972 120.500 -0.401 0.000 3.770 69 R HA -0.209 4.128 4.340 -0.005 0.000 0.305 69 R C -0.115 176.028 176.300 -0.262 0.000 1.184 69 R CA 0.583 56.505 56.100 -0.296 0.000 0.823 69 R CB -2.058 28.079 30.300 -0.271 0.000 1.285 69 R HN 0.175 nan 8.270 nan 0.000 0.499 70 F N -0.458 119.430 119.950 -0.103 0.000 2.456 70 F HA 0.118 4.642 4.527 -0.005 0.000 0.298 70 F C 1.348 177.071 175.800 -0.129 0.000 1.104 70 F CA 0.878 58.832 58.000 -0.078 0.000 1.435 70 F CB 0.488 39.481 39.000 -0.011 0.000 1.078 70 F HN 0.030 nan 8.300 nan 0.000 0.546 71 V N 0.006 119.930 119.914 0.016 0.000 2.969 71 V HA 0.418 4.535 4.120 -0.005 0.000 0.304 71 V C -1.561 174.478 176.094 -0.091 0.000 1.192 71 V CA -0.544 61.703 62.300 -0.088 0.000 0.962 71 V CB 2.270 34.022 31.823 -0.119 0.000 1.045 71 V HN 0.063 nan 8.190 nan 0.000 0.428 72 Q N 6.189 125.927 119.800 -0.104 0.000 2.674 72 Q HA 0.381 4.718 4.340 -0.005 0.000 0.249 72 Q C -2.711 173.238 176.000 -0.085 0.000 1.011 72 Q CA -1.775 53.973 55.803 -0.092 0.000 0.734 72 Q CB 1.786 30.470 28.738 -0.089 0.000 1.201 72 Q HN 0.533 nan 8.270 nan 0.000 0.498 73 P HA 0.110 nan 4.420 nan 0.000 0.266 73 P C -0.625 176.638 177.300 -0.063 0.000 1.195 73 P CA 0.342 63.398 63.100 -0.074 0.000 0.768 73 P CB 0.766 32.415 31.700 -0.085 0.000 0.838 74 I N 0.613 121.156 120.570 -0.045 0.000 2.842 74 I HA 0.582 4.748 4.170 -0.005 0.000 0.297 74 I C -0.046 176.058 176.117 -0.021 0.000 1.380 74 I CA -0.164 61.115 61.300 -0.035 0.000 1.018 74 I CB 1.811 39.792 38.000 -0.032 0.000 1.311 74 I HN 0.710 nan 8.210 nan 0.000 0.439 78 V N 3.059 122.974 119.914 0.002 0.000 2.398 78 V HA 0.557 4.674 4.120 -0.005 0.000 0.286 78 V C -0.628 175.421 176.094 -0.076 0.000 1.026 78 V CA -0.246 62.026 62.300 -0.045 0.000 0.868 78 V CB 1.916 33.755 31.823 0.026 0.000 0.982 78 V HN 0.929 nan 8.190 nan 0.000 0.443 79 D N 5.041 125.373 120.400 -0.112 0.000 2.460 79 D HA 0.389 5.025 4.640 -0.005 0.000 0.232 79 D C -0.464 175.761 176.300 -0.125 0.000 1.079 79 D CA -0.251 53.720 54.000 -0.048 0.000 0.864 79 D CB 0.889 41.696 40.800 0.011 0.000 1.048 79 D HN 0.379 nan 8.370 nan 0.000 0.523 80 L N 2.973 124.095 121.223 -0.167 0.000 2.319 80 L HA 0.485 4.821 4.340 -0.005 0.000 0.280 80 L C 1.390 178.148 176.870 -0.188 0.000 1.099 80 L CA -0.578 54.126 54.840 -0.227 0.000 0.828 80 L CB 1.264 43.083 42.059 -0.399 0.000 1.150 80 L HN 0.700 nan 8.230 nan 0.000 0.442 81 G N 2.164 110.872 108.800 -0.154 0.000 2.353 81 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.294 81 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.294 81 G C 0.747 175.553 174.900 -0.157 0.000 1.077 81 G CA 0.134 45.148 45.100 -0.144 0.000 1.098 81 G HN 1.014 nan 8.290 nan 0.000 0.511 82 C N -0.431 118.802 119.300 -0.112 0.000 2.481 82 C HA 0.522 4.979 4.460 -0.005 0.000 0.275 82 C C 2.611 177.547 174.990 -0.090 0.000 1.419 82 C CA 0.603 59.554 59.018 -0.112 0.000 1.773 82 C CB -1.179 26.503 27.740 -0.096 0.000 1.862 82 C HN 2.493 nan 8.230 nan 0.000 0.530 83 G N 1.585 110.350 108.800 -0.057 0.000 2.611 83 G HA2 -0.360 3.596 3.960 -0.005 0.000 0.301 83 G HA3 -0.360 3.596 3.960 -0.005 0.000 0.301 83 G C 0.892 175.798 174.900 0.010 0.000 1.233 83 G CA 0.788 45.878 45.100 -0.016 0.000 0.993 83 G HN 0.545 nan 8.290 nan 0.000 0.553 84 R N 1.279 121.800 120.500 0.035 0.000 2.152 84 R HA 0.288 4.625 4.340 -0.005 0.000 0.232 84 R C 2.061 178.429 176.300 0.113 0.000 1.117 84 R CA 1.607 57.755 56.100 0.080 0.000 0.981 84 R CB -0.233 30.125 30.300 0.096 0.000 0.870 84 R HN 2.017 nan 8.270 nan 0.000 0.451 85 G N -1.429 107.413 108.800 0.071 0.000 2.151 85 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.140 85 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.140 85 G C 0.750 175.750 174.900 0.168 0.000 1.020 85 G CA -0.189 44.917 45.100 0.011 0.000 0.688 85 G HN 0.404 nan 8.290 nan 0.000 0.500 86 G N 0.086 109.019 108.800 0.222 0.000 2.505 86 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.220 86 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.220 86 G C 1.444 176.611 174.900 0.446 0.000 1.145 86 G CA 1.826 47.117 45.100 0.318 0.000 0.761 86 G HN 0.433 nan 8.290 nan 0.000 0.571 87 W N 0.887 122.241 121.300 0.090 0.000 2.453 87 W HA 0.211 4.865 4.660 -0.009 0.000 0.289 87 W C 2.999 179.570 176.519 0.086 0.000 1.215 87 W CA 0.629 58.034 57.345 0.100 0.000 1.297 87 W CB -0.884 28.604 29.460 0.047 0.000 1.113 87 W HN 0.157 nan 8.180 nan 0.000 0.551 88 S N -0.593 115.233 115.700 0.209 0.000 2.356 88 S HA -0.210 4.257 4.470 -0.005 0.000 0.223 88 S C 1.662 176.263 174.600 0.002 0.000 1.032 88 S CA 1.465 59.664 58.200 -0.002 0.000 1.005 88 S CB -0.621 62.451 63.200 -0.213 0.000 0.867 88 S HN 0.180 nan 8.310 nan 0.000 0.449 89 Y N -0.167 120.237 120.300 0.173 0.000 2.200 89 Y HA -0.056 4.492 4.550 -0.003 0.000 0.290 89 Y C 2.221 178.227 175.900 0.177 0.000 1.137 89 Y CA 0.576 58.774 58.100 0.163 0.000 1.163 89 Y CB -0.934 37.627 38.460 0.170 0.000 0.988 89 Y HN 0.331 nan 8.280 nan 0.000 0.518 90 Y N 0.365 120.808 120.300 0.238 0.000 2.128 90 Y HA -0.247 4.299 4.550 -0.007 0.000 0.284 90 Y C 2.443 178.393 175.900 0.084 0.000 1.154 90 Y CA 1.326 59.509 58.100 0.138 0.000 1.149 90 Y CB -0.731 37.778 38.460 0.082 0.000 0.976 90 Y HN 0.038 nan 8.280 nan 0.000 0.505 91 A N 0.458 123.276 122.820 -0.003 0.000 1.933 91 A HA -0.090 4.226 4.320 -0.005 0.000 0.218 91 A C 2.333 179.864 177.584 -0.090 0.000 1.175 91 A CA 1.653 53.624 52.037 -0.109 0.000 0.628 91 A CB -1.448 17.540 19.000 -0.020 0.000 0.814 91 A HN 0.593 nan 8.150 nan 0.000 0.444 92 A N -0.365 122.453 122.820 -0.004 0.000 2.216 92 A HA 0.025 4.341 4.320 -0.005 0.000 0.214 92 A C 2.068 179.673 177.584 0.035 0.000 1.160 92 A CA 1.956 53.998 52.037 0.010 0.000 0.725 92 A CB -0.963 18.080 19.000 0.071 0.000 0.784 92 A HN 0.775 nan 8.150 nan 0.000 0.472 93 T N -3.794 110.775 114.554 0.024 0.000 3.060 93 T HA 0.324 4.670 4.350 -0.005 0.000 0.249 93 T C 0.905 175.592 174.700 -0.021 0.000 1.079 93 T CA -0.291 61.883 62.100 0.123 0.000 1.013 93 T CB -0.232 68.665 68.868 0.050 0.000 0.975 93 T HN 0.150 nan 8.240 nan 0.000 0.518 97 V N 1.881 121.771 119.914 -0.040 0.000 2.498 97 V HA 0.207 4.324 4.120 -0.005 0.000 0.279 97 V C 1.164 177.233 176.094 -0.041 0.000 1.048 97 V CA 0.378 62.653 62.300 -0.043 0.000 0.967 97 V CB 2.004 33.795 31.823 -0.054 0.000 0.988 97 V HN 0.144 nan 8.190 nan 0.000 0.473 98 Q N 2.554 122.330 119.800 -0.040 0.000 2.423 98 Q HA 0.287 4.624 4.340 -0.005 0.000 0.231 98 Q C 0.463 176.430 176.000 -0.054 0.000 0.894 98 Q CA 0.262 56.038 55.803 -0.045 0.000 0.938 98 Q CB 1.243 29.962 28.738 -0.033 0.000 1.079 98 Q HN 0.811 nan 8.270 nan 0.000 0.552 99 E N 0.233 120.405 120.200 -0.047 0.000 2.343 99 E HA 0.404 4.750 4.350 -0.005 0.000 0.278 99 E C -1.763 174.806 176.600 -0.051 0.000 0.910 99 E CA -0.531 55.839 56.400 -0.051 0.000 0.757 99 E CB 2.381 32.059 29.700 -0.037 0.000 1.218 99 E HN -0.139 nan 8.360 nan 0.000 0.435 100 V N 3.498 123.372 119.914 -0.067 0.000 2.444 100 V HA 0.510 4.627 4.120 -0.005 0.000 0.294 100 V C -0.496 175.526 176.094 -0.120 0.000 1.022 100 V CA -0.774 61.478 62.300 -0.081 0.000 0.850 100 V CB 1.466 33.241 31.823 -0.080 0.000 0.992 100 V HN 0.580 nan 8.190 nan 0.000 0.426 101 R N 3.445 123.854 120.500 -0.152 0.000 2.360 101 R HA 0.707 5.044 4.340 -0.005 0.000 0.318 101 R C -0.086 175.963 176.300 -0.418 0.000 0.950 101 R CA -0.088 55.844 56.100 -0.279 0.000 0.837 101 R CB 1.377 31.524 30.300 -0.255 0.000 1.165 101 R HN 0.856 nan 8.270 nan 0.000 0.458 102 G N 3.009 111.542 108.800 -0.444 0.000 2.388 102 G HA2 0.511 4.468 3.960 -0.005 0.000 0.330 102 G HA3 0.511 4.468 3.960 -0.005 0.000 0.330 102 G C -1.572 173.024 174.900 -0.507 0.000 1.142 102 G CA -0.263 44.602 45.100 -0.391 0.000 0.908 102 G HN 0.433 nan 8.290 nan 0.000 0.473 103 Y N 0.040 120.288 120.300 -0.086 0.000 2.361 103 Y HA 0.705 5.255 4.550 0.001 0.000 0.337 103 Y C 0.570 176.414 175.900 -0.093 0.000 0.965 103 Y CA -0.825 57.230 58.100 -0.075 0.000 1.091 103 Y CB 2.757 41.167 38.460 -0.083 0.000 1.182 103 Y HN 0.659 nan 8.280 nan 0.000 0.450 107 G N -0.552 108.288 108.800 0.067 0.000 2.828 107 G HA2 0.209 4.166 3.960 -0.005 0.000 0.463 107 G HA3 0.209 4.166 3.960 -0.005 0.000 0.463 107 G C -2.444 172.520 174.900 0.107 0.000 1.394 107 G CA 0.011 45.151 45.100 0.067 0.000 0.862 107 G HN 1.039 nan 8.290 nan 0.000 0.540 108 P HA 0.297 nan 4.420 nan 0.000 0.262 108 P C 1.200 178.585 177.300 0.142 0.000 1.182 108 P CA 1.941 65.096 63.100 0.090 0.000 0.761 108 P CB 0.373 32.113 31.700 0.067 0.000 0.795 109 G N 1.330 110.175 108.800 0.074 0.000 2.205 109 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.261 109 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.261 109 G C 0.196 174.995 174.900 -0.168 0.000 0.980 109 G CA -0.040 45.052 45.100 -0.014 0.000 0.632 109 G HN 0.757 nan 8.290 nan 0.000 0.533 110 H N 0.229 119.311 119.070 0.020 0.000 2.797 110 H HA 0.483 5.037 4.556 -0.003 0.000 0.372 110 H C -0.556 174.782 175.328 0.016 0.000 1.168 110 H CA -0.808 55.251 56.048 0.018 0.000 1.163 110 H CB 1.533 31.307 29.762 0.020 0.000 1.778 110 H HN 0.231 nan 8.280 nan 0.000 0.551 111 E N 1.825 122.099 120.200 0.123 0.000 2.324 111 E HA 0.055 4.402 4.350 -0.005 0.000 0.271 111 E C -0.129 176.516 176.600 0.075 0.000 1.028 111 E CA -0.134 56.309 56.400 0.072 0.000 0.890 111 E CB 0.673 30.402 29.700 0.048 0.000 1.004 111 E HN 0.272 nan 8.360 nan 0.000 0.431 112 E N 3.725 123.962 120.200 0.062 0.000 2.313 112 E HA 0.228 4.575 4.350 -0.005 0.000 0.272 112 E C -2.176 174.457 176.600 0.055 0.000 1.038 112 E CA -2.336 54.098 56.400 0.055 0.000 0.863 112 E CB 0.391 30.121 29.700 0.051 0.000 1.060 112 E HN 0.256 nan 8.360 nan 0.000 0.402 113 P HA 0.027 nan 4.420 nan 0.000 0.265 113 P C -0.362 176.993 177.300 0.092 0.000 1.193 113 P CA 0.596 63.730 63.100 0.057 0.000 0.765 113 P CB 0.387 32.106 31.700 0.031 0.000 0.823 114 M N 2.808 122.497 119.600 0.148 0.000 2.318 114 M HA 0.252 4.729 4.480 -0.005 0.000 0.347 114 M C -0.292 176.151 176.300 0.239 0.000 1.175 114 M CA -0.861 54.535 55.300 0.159 0.000 1.075 114 M CB 0.770 33.456 32.600 0.144 0.000 1.614 114 M HN 0.084 nan 8.290 nan 0.000 0.456 115 L N 4.443 125.747 121.223 0.134 0.000 2.295 115 L HA 0.372 4.708 4.340 -0.005 0.000 0.288 115 L C -0.326 176.526 176.870 -0.030 0.000 1.079 115 L CA 0.600 55.510 54.840 0.117 0.000 0.830 115 L CB 0.194 42.279 42.059 0.042 0.000 1.200 115 L HN 0.623 nan 8.230 nan 0.000 0.438 116 M N 2.589 122.120 119.600 -0.116 0.000 2.716 116 M HA 0.389 4.866 4.480 -0.005 0.000 0.307 116 M C 0.100 176.090 176.300 -0.516 0.000 1.223 116 M CA -0.323 54.723 55.300 -0.423 0.000 0.871 116 M CB 1.923 34.034 32.600 -0.814 0.000 1.739 116 M HN 0.431 nan 8.290 nan 0.000 0.475 117 Q N 0.431 119.915 119.800 -0.526 0.000 2.182 117 Q HA 0.203 4.540 4.340 -0.005 0.000 0.270 117 Q C -0.138 175.763 176.000 -0.165 0.000 0.861 117 Q CA -0.357 55.036 55.803 -0.683 0.000 1.098 117 Q CB 0.564 28.878 28.738 -0.707 0.000 1.188 117 Q HN 0.781 nan 8.270 nan 0.000 0.464 118 S N -0.540 115.092 115.700 -0.113 0.000 2.576 118 S HA 0.031 4.498 4.470 -0.005 0.000 0.272 118 S C -0.105 174.660 174.600 0.275 0.000 1.352 118 S CA -0.703 57.530 58.200 0.055 0.000 1.021 118 S CB 0.471 63.653 63.200 -0.029 0.000 0.887 118 S HN 0.345 nan 8.310 nan 0.000 0.542 119 Y N 2.013 122.402 120.300 0.148 0.000 2.881 119 Y HA 0.293 4.840 4.550 -0.005 0.000 0.335 119 Y C 1.500 177.480 175.900 0.134 0.000 1.263 119 Y CA 1.367 59.551 58.100 0.141 0.000 1.572 119 Y CB -0.564 37.933 38.460 0.062 0.000 1.237 119 Y HN 1.300 nan 8.280 nan 0.000 0.568 120 G N 5.925 114.334 108.800 -0.652 0.000 2.143 120 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.249 120 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.249 120 G C 0.915 175.691 174.900 -0.207 0.000 0.981 120 G CA 0.391 45.156 45.100 -0.559 0.000 0.665 120 G HN 1.095 nan 8.290 nan 0.000 0.528 121 W N 1.780 123.050 121.300 -0.050 0.000 2.341 121 W HA -0.203 4.453 4.660 -0.006 0.000 0.283 121 W C 1.498 178.051 176.519 0.057 0.000 1.215 121 W CA 1.309 58.718 57.345 0.106 0.000 1.211 121 W CB -1.099 28.406 29.460 0.075 0.000 1.131 121 W HN 0.533 nan 8.180 nan 0.000 0.552 122 N N 2.966 121.165 118.700 -0.835 0.000 2.512 122 N HA -0.174 4.563 4.740 -0.005 0.000 0.183 122 N C 1.478 176.781 175.510 -0.345 0.000 1.073 122 N CA 1.626 54.177 53.050 -0.832 0.000 0.911 122 N CB -1.073 36.734 38.487 -1.133 0.000 0.964 122 N HN 0.609 nan 8.380 nan 0.000 0.447 123 I N -2.815 117.612 120.570 -0.239 0.000 3.956 123 I HA 0.295 4.462 4.170 -0.005 0.000 0.333 123 I C -0.400 175.667 176.117 -0.083 0.000 1.302 123 I CA -0.434 60.778 61.300 -0.147 0.000 1.122 123 I CB 0.357 38.269 38.000 -0.148 0.000 1.013 123 I HN -0.274 nan 8.210 nan 0.000 0.405 124 V N 1.724 121.617 119.914 -0.036 0.000 2.465 124 V HA 0.377 4.494 4.120 -0.005 0.000 0.279 124 V C 0.033 176.108 176.094 -0.032 0.000 1.045 124 V CA 0.039 62.312 62.300 -0.044 0.000 0.938 124 V CB 1.187 32.981 31.823 -0.049 0.000 0.986 124 V HN 0.349 nan 8.190 nan 0.000 0.467 125 T N 6.630 121.134 114.554 -0.082 0.000 2.906 125 T HA 0.537 4.884 4.350 -0.005 0.000 0.302 125 T C -0.416 174.206 174.700 -0.130 0.000 1.002 125 T CA -0.319 61.741 62.100 -0.067 0.000 0.988 125 T CB 0.826 69.664 68.868 -0.051 0.000 0.972 125 T HN 0.480 nan 8.240 nan 0.000 0.447 126 M N 3.267 122.809 119.600 -0.097 0.000 2.227 126 M HA 0.451 4.928 4.480 -0.005 0.000 0.335 126 M C -0.202 176.080 176.300 -0.032 0.000 1.053 126 M CA -0.660 54.572 55.300 -0.112 0.000 0.973 126 M CB 1.844 34.380 32.600 -0.106 0.000 1.623 126 M HN 0.194 nan 8.290 nan 0.000 0.434 127 K N 1.789 122.190 120.400 0.001 0.000 2.307 127 K HA 0.464 4.781 4.320 -0.005 0.000 0.263 127 K C -0.473 176.202 176.600 0.125 0.000 0.973 127 K CA -0.371 55.981 56.287 0.107 0.000 0.846 127 K CB 2.182 34.818 32.500 0.226 0.000 1.100 127 K HN 0.595 nan 8.250 nan 0.000 0.438 128 S N 0.691 116.441 115.700 0.083 0.000 2.686 128 S HA 0.503 4.970 4.470 -0.005 0.000 0.270 128 S C 0.980 175.619 174.600 0.064 0.000 1.194 128 S CA 0.671 58.912 58.200 0.068 0.000 0.990 128 S CB 0.708 63.938 63.200 0.051 0.000 1.029 128 S HN 0.909 nan 8.310 nan 0.000 0.560 129 G N -0.250 108.575 108.800 0.043 0.000 2.153 129 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.252 129 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.252 129 G C -0.158 174.760 174.900 0.028 0.000 0.994 129 G CA 0.314 45.431 45.100 0.030 0.000 0.698 129 G HN 0.915 nan 8.290 nan 0.000 0.521 130 V N 1.056 120.992 119.914 0.037 0.000 2.357 130 V HA 0.443 4.560 4.120 -0.005 0.000 0.284 130 V C -0.214 175.888 176.094 0.013 0.000 1.018 130 V CA -0.866 61.447 62.300 0.022 0.000 0.841 130 V CB 1.799 33.637 31.823 0.025 0.000 0.991 130 V HN 0.328 nan 8.190 nan 0.000 0.437 131 D N 4.022 124.451 120.400 0.048 0.000 2.339 131 D HA 0.136 4.772 4.640 -0.005 0.000 0.241 131 D C 1.105 177.440 176.300 0.059 0.000 1.183 131 D CA -0.283 53.775 54.000 0.097 0.000 0.859 131 D CB 1.937 42.894 40.800 0.262 0.000 1.067 131 D HN 0.394 nan 8.370 nan 0.000 0.484 132 V N 2.378 122.217 119.914 -0.125 0.000 2.913 132 V HA -0.122 3.995 4.120 -0.005 0.000 0.260 132 V C 1.698 177.676 176.094 -0.194 0.000 1.098 132 V CA 0.956 63.131 62.300 -0.207 0.000 1.121 132 V CB -1.125 30.477 31.823 -0.369 0.000 0.714 132 V HN 0.325 nan 8.190 nan 0.000 0.487 133 F N -0.077 119.844 119.950 -0.049 0.000 2.502 133 F HA 0.171 4.680 4.527 -0.030 0.000 0.298 133 F C 1.730 177.285 175.800 -0.409 0.000 1.111 133 F CA 0.928 58.783 58.000 -0.242 0.000 1.445 133 F CB -0.540 38.221 39.000 -0.399 0.000 1.081 133 F HN 0.228 nan 8.300 nan 0.000 0.558 134 Y N -1.006 119.394 120.300 0.166 0.000 2.531 134 Y HA 0.244 4.801 4.550 0.011 0.000 0.249 134 Y C 0.631 176.555 175.900 0.040 0.000 1.168 134 Y CA -0.846 57.309 58.100 0.092 0.000 1.226 134 Y CB 0.075 38.576 38.460 0.067 0.000 1.177 134 Y HN -0.324 nan 8.280 nan 0.000 0.527 135 K N 2.713 123.195 120.400 0.136 0.000 2.285 135 K HA 0.314 4.631 4.320 -0.005 0.000 0.286 135 K C -2.900 173.733 176.600 0.055 0.000 1.072 135 K CA -2.279 54.047 56.287 0.065 0.000 0.913 135 K CB 0.480 32.980 32.500 0.001 0.000 1.067 135 K HN -0.120 nan 8.250 nan 0.000 0.479 136 P HA 0.009 nan 4.420 nan 0.000 0.268 136 P C -0.835 176.199 177.300 -0.443 0.000 1.204 136 P CA -0.235 62.760 63.100 -0.175 0.000 0.768 136 P CB 0.794 32.419 31.700 -0.125 0.000 0.842 137 S N 1.986 117.202 115.700 -0.806 0.000 2.569 137 S HA 0.138 4.605 4.470 -0.005 0.000 0.274 137 S C -0.014 174.024 174.600 -0.937 0.000 1.353 137 S CA -0.157 57.039 58.200 -1.674 0.000 1.023 137 S CB 0.358 62.752 63.200 -1.343 0.000 0.876 137 S HN 0.461 nan 8.310 nan 0.000 0.540 138 E N 0.232 119.906 120.200 -0.877 0.000 2.392 138 E HA 0.480 4.827 4.350 -0.005 0.000 0.269 138 E C -0.791 175.787 176.600 -0.036 0.000 0.924 138 E CA -0.923 55.351 56.400 -0.210 0.000 0.784 138 E CB 1.552 31.295 29.700 0.072 0.000 1.292 138 E HN 0.633 nan 8.360 nan 0.000 0.447 139 I N 1.989 122.572 120.570 0.022 0.000 2.648 139 I HA 0.064 4.230 4.170 -0.005 0.000 0.284 139 I C 0.290 176.483 176.117 0.126 0.000 1.153 139 I CA 0.533 61.871 61.300 0.063 0.000 1.426 139 I CB 0.290 38.313 38.000 0.039 0.000 1.381 139 I HN 0.450 nan 8.210 nan 0.000 0.571 140 S N 3.232 119.014 115.700 0.136 0.000 2.627 140 S HA 0.437 4.904 4.470 -0.005 0.000 0.283 140 S C -0.184 174.468 174.600 0.087 0.000 1.127 140 S CA -0.867 57.408 58.200 0.125 0.000 0.863 140 S CB 2.318 65.619 63.200 0.168 0.000 1.121 140 S HN 0.579 nan 8.310 nan 0.000 0.479 141 D N 0.668 121.106 120.400 0.063 0.000 2.379 141 D HA 0.166 4.802 4.640 -0.005 0.000 0.218 141 D C -0.186 176.141 176.300 0.045 0.000 1.006 141 D CA 0.949 54.978 54.000 0.047 0.000 0.893 141 D CB 0.458 41.274 40.800 0.026 0.000 1.019 141 D HN 0.601 nan 8.370 nan 0.000 0.503 142 T N 1.402 115.981 114.554 0.042 0.000 2.841 142 T HA 0.456 4.803 4.350 -0.005 0.000 0.285 142 T C -0.693 174.039 174.700 0.054 0.000 0.991 142 T CA -0.544 61.577 62.100 0.035 0.000 0.966 142 T CB 2.335 71.203 68.868 0.001 0.000 0.962 142 T HN -0.128 nan 8.240 nan 0.000 0.438 143 L N 4.904 126.170 121.223 0.072 0.000 2.298 143 L HA 0.650 4.987 4.340 -0.005 0.000 0.284 143 L C -1.368 175.545 176.870 0.072 0.000 1.013 143 L CA -0.509 54.363 54.840 0.052 0.000 0.824 143 L CB 0.512 42.593 42.059 0.036 0.000 1.221 143 L HN 0.586 nan 8.230 nan 0.000 0.418 144 L N 4.879 126.150 121.223 0.080 0.000 2.334 144 L HA 0.691 5.028 4.340 -0.005 0.000 0.273 144 L C -0.813 176.167 176.870 0.183 0.000 1.013 144 L CA -0.728 54.251 54.840 0.231 0.000 0.816 144 L CB 1.936 44.207 42.059 0.354 0.000 1.278 144 L HN 0.685 nan 8.230 nan 0.000 0.431 145 C N 1.512 120.991 119.300 0.300 0.000 2.716 145 C HA 0.397 4.854 4.460 -0.005 0.000 0.366 145 C C -0.619 174.409 174.990 0.062 0.000 1.073 145 C CA -0.438 58.618 59.018 0.065 0.000 1.260 145 C CB 1.294 29.020 27.740 -0.023 0.000 1.755 145 C HN 0.929 nan 8.230 nan 0.000 0.475 146 D N 4.135 124.405 120.400 -0.216 0.000 2.804 146 D HA 0.416 5.053 4.640 -0.005 0.000 0.308 146 D C -0.196 175.976 176.300 -0.213 0.000 1.371 146 D CA 0.071 53.853 54.000 -0.364 0.000 0.823 146 D CB 0.018 40.139 40.800 -1.133 0.000 1.126 146 D HN 0.625 nan 8.370 nan 0.000 0.467 147 I N 0.093 120.591 120.570 -0.119 0.000 2.437 147 I HA 0.686 4.852 4.170 -0.005 0.000 0.298 147 I C 0.588 176.697 176.117 -0.013 0.000 0.984 147 I CA -0.466 60.793 61.300 -0.068 0.000 1.214 147 I CB 2.122 40.071 38.000 -0.085 0.000 1.365 147 I HN 0.135 nan 8.210 nan 0.000 0.469 148 G N 4.846 113.656 108.800 0.017 0.000 1.787 148 G HA2 0.110 4.067 3.960 -0.005 0.000 0.235 148 G HA3 0.110 4.067 3.960 -0.005 0.000 0.235 148 G C -1.284 173.641 174.900 0.043 0.000 1.736 148 G CA -0.796 44.322 45.100 0.031 0.000 0.927 148 G HN 0.409 nan 8.290 nan 0.000 0.646 149 E N 1.691 121.928 120.200 0.062 0.000 2.146 149 E HA 0.443 4.790 4.350 -0.005 0.000 0.282 149 E C 0.830 177.465 176.600 0.059 0.000 0.989 149 E CA -0.401 56.039 56.400 0.066 0.000 0.799 149 E CB 1.952 31.702 29.700 0.084 0.000 1.088 149 E HN 0.678 nan 8.360 nan 0.000 0.397 150 S N 2.133 117.871 115.700 0.064 0.000 2.593 150 S HA 0.331 4.798 4.470 -0.005 0.000 0.269 150 S C 0.237 174.871 174.600 0.056 0.000 1.334 150 S CA -0.555 57.690 58.200 0.075 0.000 1.015 150 S CB 1.294 64.553 63.200 0.099 0.000 0.912 150 S HN 0.345 nan 8.310 nan 0.000 0.541 151 S N 1.064 116.798 115.700 0.057 0.000 2.536 151 S HA 0.559 5.026 4.470 -0.005 0.000 0.271 151 S C -2.306 172.311 174.600 0.028 0.000 1.134 151 S CA -1.533 56.685 58.200 0.032 0.000 0.897 151 S CB 1.644 64.858 63.200 0.023 0.000 1.094 151 S HN 0.592 nan 8.310 nan 0.000 0.473 152 P HA -0.020 nan 4.420 nan 0.000 0.223 152 P C 0.421 177.716 177.300 -0.009 0.000 1.144 152 P CA 0.584 63.665 63.100 -0.030 0.000 0.783 152 P CB -0.047 31.615 31.700 -0.063 0.000 0.771 153 S N -0.719 114.985 115.700 0.006 0.000 2.452 153 S HA 0.490 4.957 4.470 -0.005 0.000 0.284 153 S C 1.393 176.017 174.600 0.041 0.000 1.171 153 S CA -0.224 57.985 58.200 0.015 0.000 1.064 153 S CB 0.557 63.758 63.200 0.002 0.000 0.967 153 S HN 0.080 nan 8.310 nan 0.000 0.484 154 A N 4.512 127.373 122.820 0.069 0.000 2.015 154 A HA 0.001 4.318 4.320 -0.005 0.000 0.219 154 A C 1.922 179.512 177.584 0.010 0.000 1.163 154 A CA 1.190 53.281 52.037 0.091 0.000 0.646 154 A CB -0.458 18.663 19.000 0.202 0.000 0.806 154 A HN 0.913 nan 8.150 nan 0.000 0.448 155 E N -0.313 119.892 120.200 0.008 0.000 2.072 155 E HA -0.126 4.221 4.350 -0.005 0.000 0.191 155 E C 1.833 178.419 176.600 -0.024 0.000 0.985 155 E CA 1.118 57.510 56.400 -0.014 0.000 0.801 155 E CB -0.213 29.482 29.700 -0.008 0.000 0.750 155 E HN 0.698 nan 8.360 nan 0.000 0.452 156 I N 1.213 121.774 120.570 -0.014 0.000 2.179 156 I HA -0.257 3.910 4.170 -0.005 0.000 0.242 156 I C 2.234 178.338 176.117 -0.022 0.000 1.088 156 I CA 1.188 62.478 61.300 -0.017 0.000 1.357 156 I CB -0.222 37.774 38.000 -0.007 0.000 1.051 156 I HN 0.100 nan 8.210 nan 0.000 0.409 157 E N 0.392 120.583 120.200 -0.015 0.000 2.153 157 E HA -0.279 4.067 4.350 -0.005 0.000 0.194 157 E C 2.030 178.588 176.600 -0.071 0.000 0.988 157 E CA 1.116 57.501 56.400 -0.026 0.000 0.811 157 E CB -0.104 29.593 29.700 -0.004 0.000 0.746 157 E HN 0.492 nan 8.360 nan 0.000 0.466 158 E N 0.859 121.004 120.200 -0.092 0.000 2.031 158 E HA -0.275 4.072 4.350 -0.005 0.000 0.193 158 E C 2.166 178.718 176.600 -0.081 0.000 0.994 158 E CA 1.205 57.537 56.400 -0.113 0.000 0.800 158 E CB 0.096 29.732 29.700 -0.106 0.000 0.752 158 E HN 0.019 nan 8.360 nan 0.000 0.447 159 Q N 0.706 120.468 119.800 -0.064 0.000 2.084 159 Q HA -0.119 4.218 4.340 -0.005 0.000 0.202 159 Q C 2.084 178.045 176.000 -0.066 0.000 0.978 159 Q CA 1.684 57.450 55.803 -0.062 0.000 0.844 159 Q CB -0.041 28.662 28.738 -0.058 0.000 0.898 159 Q HN 0.198 nan 8.270 nan 0.000 0.426 160 R N -1.203 119.265 120.500 -0.053 0.000 2.081 160 R HA -0.087 4.250 4.340 -0.005 0.000 0.235 160 R C 2.261 178.556 176.300 -0.008 0.000 1.131 160 R CA 1.739 57.817 56.100 -0.036 0.000 0.960 160 R CB -0.461 29.835 30.300 -0.007 0.000 0.856 160 R HN 0.269 nan 8.270 nan 0.000 0.436 161 T N 1.549 116.088 114.554 -0.026 0.000 2.746 161 T HA -0.080 4.267 4.350 -0.005 0.000 0.267 161 T C 1.866 176.558 174.700 -0.013 0.000 1.039 161 T CA 0.998 63.084 62.100 -0.022 0.000 1.142 161 T CB -0.120 68.706 68.868 -0.070 0.000 0.866 161 T HN 0.131 nan 8.240 nan 0.000 0.444 162 L N 0.369 121.570 121.223 -0.037 0.000 2.141 162 L HA -0.007 4.330 4.340 -0.005 0.000 0.209 162 L C 2.880 179.744 176.870 -0.010 0.000 1.094 162 L CA 1.067 55.888 54.840 -0.032 0.000 0.763 162 L CB -0.422 41.608 42.059 -0.048 0.000 0.908 162 L HN 0.149 nan 8.230 nan 0.000 0.437 163 R N 0.632 121.116 120.500 -0.027 0.000 2.092 163 R HA -0.123 4.214 4.340 -0.005 0.000 0.231 163 R C 2.260 178.647 176.300 0.145 0.000 1.119 163 R CA 1.266 57.337 56.100 -0.049 0.000 0.970 163 R CB -0.121 30.027 30.300 -0.252 0.000 0.864 163 R HN 0.299 nan 8.270 nan 0.000 0.440 164 I N 0.707 121.403 120.570 0.209 0.000 2.252 164 I HA -0.272 3.895 4.170 -0.005 0.000 0.245 164 I C 2.101 178.318 176.117 0.168 0.000 1.102 164 I CA 0.992 62.458 61.300 0.277 0.000 1.385 164 I CB -0.104 38.007 38.000 0.186 0.000 1.064 164 I HN 0.190 nan 8.210 nan 0.000 0.414 165 L N 0.184 121.473 121.223 0.109 0.000 2.083 165 L HA -0.210 4.126 4.340 -0.005 0.000 0.209 165 L C 2.564 179.500 176.870 0.110 0.000 1.083 165 L CA 1.174 56.070 54.840 0.094 0.000 0.752 165 L CB -0.477 41.596 42.059 0.023 0.000 0.899 165 L HN 0.211 nan 8.230 nan 0.000 0.433 166 E N 0.112 120.370 120.200 0.098 0.000 2.077 166 E HA -0.261 4.086 4.350 -0.005 0.000 0.193 166 E C 2.176 178.861 176.600 0.142 0.000 0.989 166 E CA 1.383 57.842 56.400 0.099 0.000 0.800 166 E CB -0.128 29.609 29.700 0.062 0.000 0.746 166 E HN 0.216 nan 8.360 nan 0.000 0.452 167 M N -0.180 119.534 119.600 0.190 0.000 2.099 167 M HA -0.118 4.359 4.480 -0.005 0.000 0.262 167 M C 2.005 178.473 176.300 0.280 0.000 1.067 167 M CA 1.233 56.679 55.300 0.244 0.000 1.124 167 M CB -0.300 32.474 32.600 0.289 0.000 1.353 167 M HN 0.127 nan 8.290 nan 0.000 0.410 168 V N -0.042 119.981 119.914 0.182 0.000 2.407 168 V HA -0.241 3.875 4.120 -0.005 0.000 0.248 168 V C 2.611 178.771 176.094 0.109 0.000 1.055 168 V CA 2.015 64.394 62.300 0.131 0.000 1.049 168 V CB -0.797 31.076 31.823 0.083 0.000 0.662 168 V HN 0.620 nan 8.190 nan 0.000 0.455 169 S N -0.194 115.579 115.700 0.122 0.000 2.387 169 S HA -0.294 4.173 4.470 -0.005 0.000 0.230 169 S C 1.898 176.564 174.600 0.110 0.000 1.035 169 S CA 2.151 60.421 58.200 0.117 0.000 1.014 169 S CB -0.465 62.867 63.200 0.220 0.000 0.836 169 S HN 0.740 nan 8.310 nan 0.000 0.466 170 D N -0.452 120.024 120.400 0.127 0.000 2.117 170 D HA -0.094 4.542 4.640 -0.005 0.000 0.197 170 D C 1.495 177.779 176.300 -0.027 0.000 0.987 170 D CA 1.256 55.282 54.000 0.043 0.000 0.829 170 D CB -0.369 40.428 40.800 -0.005 0.000 0.961 170 D HN 0.619 nan 8.370 nan 0.000 0.460 171 W N -0.198 121.068 121.300 -0.055 0.000 2.436 171 W HA 0.042 4.715 4.660 0.022 0.000 0.284 171 W C 2.001 178.443 176.519 -0.129 0.000 1.225 171 W CA -0.091 57.213 57.345 -0.068 0.000 1.271 171 W CB -0.360 29.063 29.460 -0.062 0.000 1.114 171 W HN 0.045 nan 8.180 nan 0.000 0.559 172 L N 0.342 121.518 121.223 -0.077 0.000 2.156 172 L HA -0.115 4.222 4.340 -0.005 0.000 0.208 172 L C 2.582 179.366 176.870 -0.144 0.000 1.095 172 L CA 2.013 56.602 54.840 -0.418 0.000 0.770 172 L CB -1.603 39.656 42.059 -1.333 0.000 0.914 172 L HN 0.047 nan 8.230 nan 0.000 0.439 173 S N -1.447 114.305 115.700 0.087 0.000 2.507 173 S HA -0.165 4.302 4.470 -0.005 0.000 0.235 173 S C 2.006 176.691 174.600 0.141 0.000 0.988 173 S CA 0.480 58.848 58.200 0.280 0.000 0.944 173 S CB -0.313 63.029 63.200 0.237 0.000 0.762 173 S HN 0.215 nan 8.310 nan 0.000 0.526 174 R N 0.810 121.353 120.500 0.071 0.000 2.313 174 R HA 0.318 4.655 4.340 -0.005 0.000 0.199 174 R C 1.631 177.972 176.300 0.068 0.000 0.958 174 R CA 0.667 56.791 56.100 0.039 0.000 1.047 174 R CB -0.404 29.894 30.300 -0.004 0.000 0.955 174 R HN 0.624 nan 8.270 nan 0.000 0.481 175 G N -0.991 107.870 108.800 0.101 0.000 2.253 175 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.209 175 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.209 175 G C -2.019 172.948 174.900 0.111 0.000 0.997 175 G CA -0.218 44.947 45.100 0.109 0.000 0.640 175 G HN 0.324 nan 8.290 nan 0.000 0.496 176 P HA 0.277 nan 4.420 nan 0.000 0.267 176 P C 0.271 177.658 177.300 0.144 0.000 1.209 176 P CA 0.407 63.569 63.100 0.104 0.000 0.763 176 P CB 1.088 32.849 31.700 0.101 0.000 0.816 177 K N 1.041 121.509 120.400 0.114 0.000 2.361 177 K HA 0.064 4.380 4.320 -0.005 0.000 0.196 177 K C 0.578 177.191 176.600 0.022 0.000 1.039 177 K CA 0.465 56.819 56.287 0.111 0.000 1.001 177 K CB 0.402 32.942 32.500 0.068 0.000 0.795 177 K HN 0.490 nan 8.250 nan 0.000 0.495 178 E N 0.882 121.081 120.200 -0.001 0.000 2.166 178 E HA 0.284 4.631 4.350 -0.005 0.000 0.275 178 E C -0.709 175.865 176.600 -0.044 0.000 0.941 178 E CA -0.531 55.795 56.400 -0.123 0.000 0.784 178 E CB 1.271 30.919 29.700 -0.087 0.000 1.115 178 E HN -0.031 nan 8.360 nan 0.000 0.399 179 F N -0.680 119.183 119.950 -0.145 0.000 2.654 179 F HA 0.591 5.123 4.527 0.008 0.000 0.308 179 F C -1.181 174.516 175.800 -0.170 0.000 1.108 179 F CA -1.379 56.505 58.000 -0.192 0.000 0.957 179 F CB 1.142 39.940 39.000 -0.337 0.000 1.309 179 F HN 0.351 nan 8.300 nan 0.000 0.446 180 C N 4.987 124.395 119.300 0.179 0.000 2.679 180 C HA 0.792 5.248 4.460 -0.005 0.000 0.354 180 C C -1.659 173.556 174.990 0.376 0.000 1.067 180 C CA -0.409 58.724 59.018 0.192 0.000 1.317 180 C CB -0.261 27.463 27.740 -0.027 0.000 1.843 180 C HN 0.686 nan 8.230 nan 0.000 0.459 181 I N 5.300 126.129 120.570 0.432 0.000 2.439 181 I HA 0.367 4.534 4.170 -0.005 0.000 0.285 181 I C 0.188 176.535 176.117 0.384 0.000 1.021 181 I CA -0.442 61.094 61.300 0.394 0.000 1.091 181 I CB 1.492 39.684 38.000 0.321 0.000 1.242 181 I HN 0.671 nan 8.210 nan 0.000 0.439 182 K N 6.351 126.912 120.400 0.268 0.000 2.436 182 K HA 0.191 4.508 4.320 -0.005 0.000 0.282 182 K C -0.687 175.853 176.600 -0.100 0.000 1.044 182 K CA -0.167 56.007 56.287 -0.188 0.000 1.028 182 K CB 0.622 33.048 32.500 -0.123 0.000 0.919 182 K HN 0.387 nan 8.250 nan 0.000 0.474 183 I N 7.500 127.967 120.570 -0.171 0.000 2.337 183 I HA -0.022 4.145 4.170 -0.005 0.000 0.285 183 I C 1.093 177.144 176.117 -0.110 0.000 1.041 183 I CA -0.404 60.849 61.300 -0.079 0.000 1.199 183 I CB 0.515 38.494 38.000 -0.035 0.000 1.370 183 I HN 0.715 nan 8.210 nan 0.000 0.470 184 L N 6.317 127.493 121.223 -0.078 0.000 1.990 184 L HA -0.117 4.220 4.340 -0.005 0.000 0.213 184 L C 1.144 177.990 176.870 -0.041 0.000 1.072 184 L CA 2.114 56.926 54.840 -0.046 0.000 0.755 184 L CB 0.028 42.077 42.059 -0.017 0.000 0.889 184 L HN 0.711 nan 8.230 nan 0.000 0.432 185 C N 1.563 120.788 119.300 -0.124 0.000 3.003 185 C HA 0.488 4.945 4.460 -0.005 0.000 0.241 185 C C -1.407 173.337 174.990 -0.410 0.000 1.224 185 C CA -1.261 57.571 59.018 -0.309 0.000 1.560 185 C CB -0.149 27.383 27.740 -0.347 0.000 1.768 185 C HN 0.430 nan 8.230 nan 0.000 0.440 186 P HA -0.045 nan 4.420 nan 0.000 0.241 186 P C 0.581 177.753 177.300 -0.213 0.000 1.191 186 P CA 0.981 63.966 63.100 -0.191 0.000 0.771 186 P CB -0.241 31.428 31.700 -0.051 0.000 0.929 187 Y N -3.148 117.001 120.300 -0.252 0.000 2.482 187 Y HA 0.358 4.907 4.550 -0.002 0.000 0.270 187 Y C 1.037 176.862 175.900 -0.125 0.000 1.152 187 Y CA -0.743 57.211 58.100 -0.245 0.000 1.292 187 Y CB -0.870 37.334 38.460 -0.426 0.000 1.070 187 Y HN -0.270 nan 8.280 nan 0.000 0.528 188 M N 2.437 121.841 119.600 -0.327 0.000 2.211 188 M HA 0.192 4.669 4.480 -0.005 0.000 0.356 188 M C -1.637 174.607 176.300 -0.092 0.000 1.216 188 M CA -2.570 52.633 55.300 -0.160 0.000 1.134 188 M CB 0.803 33.262 32.600 -0.234 0.000 1.564 188 M HN -0.040 nan 8.290 nan 0.000 0.463 189 P HA -0.171 nan 4.420 nan 0.000 0.215 189 P C 1.028 178.299 177.300 -0.049 0.000 1.157 189 P CA 1.701 64.782 63.100 -0.031 0.000 0.874 189 P CB 0.145 31.837 31.700 -0.013 0.000 0.790 190 K N -0.696 119.671 120.400 -0.055 0.000 2.063 190 K HA -0.096 4.220 4.320 -0.005 0.000 0.208 190 K C 1.954 178.508 176.600 -0.076 0.000 1.048 190 K CA 1.262 57.514 56.287 -0.058 0.000 0.928 190 K CB -0.818 31.649 32.500 -0.055 0.000 0.713 190 K HN 0.013 nan 8.250 nan 0.000 0.442 191 V N 1.900 121.754 119.914 -0.101 0.000 2.358 191 V HA -0.245 3.872 4.120 -0.005 0.000 0.246 191 V C 2.230 178.252 176.094 -0.120 0.000 1.047 191 V CA 1.332 63.559 62.300 -0.121 0.000 1.035 191 V CB -0.385 31.342 31.823 -0.160 0.000 0.658 191 V HN 0.278 nan 8.190 nan 0.000 0.452 192 I N 0.225 120.733 120.570 -0.102 0.000 2.118 192 I HA -0.274 3.893 4.170 -0.005 0.000 0.241 192 I C 2.561 178.628 176.117 -0.084 0.000 1.070 192 I CA 1.923 63.172 61.300 -0.085 0.000 1.327 192 I CB -1.173 36.796 38.000 -0.051 0.000 1.034 192 I HN 0.473 nan 8.210 nan 0.000 0.405 193 E N 0.582 120.741 120.200 -0.068 0.000 2.058 193 E HA -0.290 4.056 4.350 -0.005 0.000 0.194 193 E C 2.157 178.712 176.600 -0.075 0.000 0.997 193 E CA 1.555 57.919 56.400 -0.059 0.000 0.801 193 E CB -0.117 29.556 29.700 -0.045 0.000 0.746 193 E HN 0.235 nan 8.360 nan 0.000 0.450 194 K N 1.272 121.619 120.400 -0.088 0.000 2.026 194 K HA -0.115 4.202 4.320 -0.005 0.000 0.208 194 K C 1.980 178.479 176.600 -0.167 0.000 1.048 194 K CA 1.051 57.277 56.287 -0.101 0.000 0.929 194 K CB -0.391 32.055 32.500 -0.090 0.000 0.713 194 K HN 0.055 nan 8.250 nan 0.000 0.439 195 L N 0.504 121.595 121.223 -0.220 0.000 2.042 195 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 195 L C 2.292 178.991 176.870 -0.284 0.000 1.076 195 L CA 1.712 56.336 54.840 -0.359 0.000 0.749 195 L CB -0.401 41.466 42.059 -0.320 0.000 0.893 195 L HN 0.332 nan 8.230 nan 0.000 0.432 196 E N -0.575 119.533 120.200 -0.154 0.000 2.110 196 E HA -0.164 4.182 4.350 -0.005 0.000 0.193 196 E C 2.288 178.849 176.600 -0.066 0.000 0.988 196 E CA 1.384 57.733 56.400 -0.086 0.000 0.804 196 E CB 0.013 29.683 29.700 -0.050 0.000 0.745 196 E HN 0.394 nan 8.360 nan 0.000 0.458 197 S N 0.986 116.642 115.700 -0.075 0.000 2.356 197 S HA -0.107 4.360 4.470 -0.005 0.000 0.223 197 S C 2.026 176.603 174.600 -0.040 0.000 1.032 197 S CA 0.818 58.988 58.200 -0.051 0.000 1.005 197 S CB -0.170 63.004 63.200 -0.045 0.000 0.867 197 S HN 0.181 nan 8.310 nan 0.000 0.449 198 L N 1.264 122.442 121.223 -0.075 0.000 2.141 198 L HA -0.093 4.244 4.340 -0.005 0.000 0.209 198 L C 2.835 179.819 176.870 0.190 0.000 1.094 198 L CA 1.058 55.919 54.840 0.035 0.000 0.763 198 L CB -0.451 41.465 42.059 -0.238 0.000 0.908 198 L HN 0.385 nan 8.230 nan 0.000 0.437 199 Q N 0.311 120.131 119.800 0.032 0.000 2.079 199 Q HA -0.204 4.132 4.340 -0.005 0.000 0.200 199 Q C 2.354 178.473 176.000 0.198 0.000 0.974 199 Q CA 1.357 57.298 55.803 0.231 0.000 0.840 199 Q CB 0.114 28.916 28.738 0.107 0.000 0.898 199 Q HN 0.400 nan 8.270 nan 0.000 0.430 200 R N -0.233 120.315 120.500 0.080 0.000 2.096 200 R HA -0.122 4.215 4.340 -0.005 0.000 0.235 200 R C 2.451 178.753 176.300 0.005 0.000 1.127 200 R CA 1.451 57.576 56.100 0.041 0.000 0.968 200 R CB -0.144 30.158 30.300 0.003 0.000 0.861 200 R HN 0.195 nan 8.270 nan 0.000 0.440 201 R N -0.500 119.960 120.500 -0.067 0.000 2.066 201 R HA -0.024 4.313 4.340 -0.005 0.000 0.224 201 R C 1.059 177.186 176.300 -0.288 0.000 1.122 201 R CA 1.174 57.095 56.100 -0.298 0.000 0.974 201 R CB 0.161 30.098 30.300 -0.605 0.000 0.871 201 R HN 0.097 nan 8.270 nan 0.000 0.435 202 F N -0.107 119.994 119.950 0.251 0.000 2.704 202 F HA 0.387 4.902 4.527 -0.021 0.000 0.304 202 F C 1.212 177.270 175.800 0.429 0.000 1.094 202 F CA 0.508 58.685 58.000 0.295 0.000 1.275 202 F CB 0.726 39.853 39.000 0.212 0.000 1.073 202 F HN 0.341 nan 8.300 nan 0.000 0.586 203 G N 0.420 109.552 108.800 0.554 0.000 2.593 203 G HA2 0.256 4.213 3.960 -0.005 0.000 0.237 203 G HA3 0.256 4.213 3.960 -0.005 0.000 0.237 203 G C 0.449 175.780 174.900 0.717 0.000 1.312 203 G CA -0.312 45.081 45.100 0.488 0.000 0.896 203 G HN 1.263 nan 8.290 nan 0.000 0.574 204 G N -2.131 106.947 108.800 0.463 0.000 2.741 204 G HA2 0.548 4.505 3.960 -0.005 0.000 0.222 204 G HA3 0.548 4.505 3.960 -0.005 0.000 0.222 204 G C 0.981 176.189 174.900 0.514 0.000 1.364 204 G CA 0.735 46.083 45.100 0.412 0.000 0.866 204 G HN 2.955 nan 8.290 nan 0.000 0.555 205 G N -2.210 106.899 108.800 0.514 0.000 2.608 205 G HA2 0.692 4.648 3.960 -0.005 0.000 0.291 205 G HA3 0.692 4.648 3.960 -0.005 0.000 0.291 205 G C -1.689 173.456 174.900 0.408 0.000 1.425 205 G CA -0.525 44.822 45.100 0.412 0.000 0.787 205 G HN 1.135 nan 8.290 nan 0.000 0.484 206 L N 0.769 122.138 121.223 0.243 0.000 2.275 206 L HA 0.650 4.987 4.340 -0.005 0.000 0.288 206 L C 0.388 177.297 176.870 0.065 0.000 1.046 206 L CA -0.556 54.390 54.840 0.176 0.000 0.805 206 L CB 1.566 43.692 42.059 0.112 0.000 1.193 206 L HN 0.610 nan 8.230 nan 0.000 0.426 207 V N 1.512 121.437 119.914 0.019 0.000 2.735 207 V HA 0.734 4.851 4.120 -0.005 0.000 0.310 207 V C -0.444 175.644 176.094 -0.009 0.000 1.061 207 V CA -1.120 61.123 62.300 -0.095 0.000 0.913 207 V CB 1.822 33.375 31.823 -0.451 0.000 1.005 207 V HN 0.709 nan 8.190 nan 0.000 0.428 208 R N 3.265 123.733 120.500 -0.054 0.000 2.254 208 R HA 0.651 4.988 4.340 -0.005 0.000 0.318 208 R C -0.995 175.148 176.300 -0.260 0.000 1.031 208 R CA -0.274 55.764 56.100 -0.103 0.000 0.905 208 R CB 1.086 31.299 30.300 -0.144 0.000 1.050 208 R HN 0.774 nan 8.270 nan 0.000 0.456 209 V N 8.446 128.193 119.914 -0.279 0.000 2.432 209 V HA 0.292 4.409 4.120 -0.005 0.000 0.275 209 V C -1.406 174.328 176.094 -0.600 0.000 1.043 209 V CA -1.428 60.455 62.300 -0.695 0.000 0.925 209 V CB 1.649 33.223 31.823 -0.415 0.000 0.985 209 V HN 0.890 nan 8.190 nan 0.000 0.466 210 P HA 0.019 nan 4.420 nan 0.000 0.237 210 P C 1.220 178.324 177.300 -0.326 0.000 1.178 210 P CA 0.526 63.364 63.100 -0.438 0.000 0.766 210 P CB 0.377 31.869 31.700 -0.347 0.000 0.876 211 L N -0.893 120.114 121.223 -0.360 0.000 2.465 211 L HA 0.009 4.346 4.340 -0.005 0.000 0.224 211 L C 1.068 177.858 176.870 -0.134 0.000 1.145 211 L CA 0.471 55.189 54.840 -0.204 0.000 0.834 211 L CB -0.561 41.402 42.059 -0.161 0.000 0.944 211 L HN -0.131 nan 8.230 nan 0.000 0.451 212 S N -0.013 115.603 115.700 -0.139 0.000 2.565 212 S HA 0.279 4.746 4.470 -0.005 0.000 0.276 212 S C 0.344 174.881 174.600 -0.107 0.000 1.326 212 S CA -0.569 57.585 58.200 -0.076 0.000 1.045 212 S CB 0.765 63.933 63.200 -0.053 0.000 0.918 212 S HN 0.184 nan 8.310 nan 0.000 0.505 213 R N 1.774 122.230 120.500 -0.073 0.000 2.641 213 R HA 0.147 4.484 4.340 -0.005 0.000 0.269 213 R C 0.938 177.175 176.300 -0.105 0.000 1.074 213 R CA -0.419 55.617 56.100 -0.106 0.000 1.133 213 R CB 0.191 30.447 30.300 -0.074 0.000 1.029 213 R HN 0.531 nan 8.270 nan 0.000 0.488 214 N N 0.309 118.882 118.700 -0.211 0.000 2.520 214 N HA -0.117 4.620 4.740 -0.005 0.000 0.185 214 N C 0.954 176.608 175.510 0.241 0.000 1.068 214 N CA 1.163 54.100 53.050 -0.188 0.000 0.911 214 N CB 0.000 38.018 38.487 -0.781 0.000 0.961 214 N HN 0.541 nan 8.380 nan 0.000 0.446 215 S N -0.271 115.527 115.700 0.163 0.000 2.603 215 S HA 0.017 4.484 4.470 -0.005 0.000 0.220 215 S C 0.382 175.290 174.600 0.513 0.000 0.967 215 S CA -0.497 57.920 58.200 0.361 0.000 0.920 215 S CB -0.493 62.795 63.200 0.147 0.000 0.773 215 S HN 0.480 nan 8.310 nan 0.000 0.529 216 N N -0.656 118.310 118.700 0.444 0.000 2.262 216 N HA 0.285 5.022 4.740 -0.005 0.000 0.295 216 N C -0.493 175.102 175.510 0.142 0.000 1.161 216 N CA -0.941 52.359 53.050 0.417 0.000 0.767 216 N CB 0.624 39.242 38.487 0.218 0.000 1.499 216 N HN 0.024 nan 8.380 nan 0.000 0.476 217 H N -0.169 118.894 119.070 -0.012 0.000 2.505 217 H HA 0.121 4.674 4.556 -0.005 0.000 0.286 217 H C -0.521 174.742 175.328 -0.109 0.000 1.072 217 H CA -0.307 55.570 56.048 -0.284 0.000 1.141 217 H CB 0.272 29.852 29.762 -0.303 0.000 1.550 217 H HN 0.816 nan 8.280 nan 0.000 0.547 218 E N 1.257 121.479 120.200 0.037 0.000 2.452 218 E HA 0.086 4.433 4.350 -0.005 0.000 0.261 218 E C -0.652 175.886 176.600 -0.102 0.000 0.987 218 E CA 0.268 56.637 56.400 -0.051 0.000 0.926 218 E CB 0.883 30.522 29.700 -0.102 0.000 0.934 218 E HN 0.245 nan 8.360 nan 0.000 0.452 219 M N 2.539 122.053 119.600 -0.142 0.000 2.658 219 M HA 0.356 4.833 4.480 -0.005 0.000 0.295 219 M C -1.461 174.713 176.300 -0.209 0.000 1.248 219 M CA -0.979 54.266 55.300 -0.092 0.000 0.843 219 M CB 2.157 34.768 32.600 0.019 0.000 1.749 219 M HN 0.486 nan 8.290 nan 0.000 0.464 220 Y N 0.217 120.580 120.300 0.106 0.000 2.334 220 Y HA 0.271 4.817 4.550 -0.006 0.000 0.336 220 Y C -0.872 175.178 175.900 0.250 0.000 0.960 220 Y CA -0.324 57.883 58.100 0.178 0.000 1.164 220 Y CB 1.055 39.601 38.460 0.144 0.000 1.155 220 Y HN 0.585 nan 8.280 nan 0.000 0.478 221 W N 7.116 128.552 121.300 0.226 0.000 2.437 221 W HA 0.516 5.164 4.660 -0.019 0.000 0.312 221 W C -1.142 175.614 176.519 0.395 0.000 1.242 221 W CA -1.230 56.272 57.345 0.263 0.000 1.340 221 W CB 0.148 29.739 29.460 0.218 0.000 1.327 221 W HN 0.249 nan 8.180 nan 0.000 0.476 222 V N 4.101 124.173 119.914 0.263 0.000 2.656 222 V HA 0.454 4.570 4.120 -0.005 0.000 0.307 222 V C 0.941 176.815 176.094 -0.368 0.000 1.051 222 V CA -0.265 61.994 62.300 -0.068 0.000 0.893 222 V CB 1.210 33.050 31.823 0.028 0.000 0.999 222 V HN 0.595 nan 8.190 nan 0.000 0.426 223 S N 2.695 117.753 115.700 -1.070 0.000 2.400 223 S HA -0.074 4.392 4.470 -0.005 0.000 0.232 223 S C 1.708 176.110 174.600 -0.330 0.000 1.025 223 S CA 1.411 58.958 58.200 -1.088 0.000 0.993 223 S CB -0.660 61.777 63.200 -1.271 0.000 0.808 223 S HN 1.528 nan 8.310 nan 0.000 0.478 224 G N 0.946 109.653 108.800 -0.156 0.000 2.813 224 G HA2 0.485 4.442 3.960 -0.005 0.000 0.209 224 G HA3 0.485 4.442 3.960 -0.005 0.000 0.209 224 G C 0.400 175.404 174.900 0.174 0.000 1.150 224 G CA 0.242 45.348 45.100 0.010 0.000 0.785 224 G HN 0.817 nan 8.290 nan 0.000 0.535 225 A N -0.028 122.927 122.820 0.225 0.000 2.252 225 A HA 0.819 5.136 4.320 -0.005 0.000 0.305 225 A C 0.356 178.064 177.584 0.206 0.000 1.097 225 A CA 0.309 52.514 52.037 0.280 0.000 0.849 225 A CB 1.040 20.158 19.000 0.196 0.000 1.142 225 A HN 0.970 nan 8.150 nan 0.000 0.499 226 S N -1.646 114.173 115.700 0.198 0.000 2.643 226 S HA 0.883 5.349 4.470 -0.005 0.000 0.270 226 S C -0.166 174.524 174.600 0.150 0.000 1.166 226 S CA 0.037 58.338 58.200 0.169 0.000 0.815 226 S CB 0.842 64.121 63.200 0.132 0.000 1.139 226 S HN 2.790 nan 8.310 nan 0.000 0.472 227 G N 0.943 109.818 108.800 0.125 0.000 2.541 227 G HA2 0.002 3.958 3.960 -0.005 0.000 0.686 227 G HA3 0.002 3.958 3.960 -0.005 0.000 0.686 227 G C -1.015 173.945 174.900 0.099 0.000 1.286 227 G CA -0.588 44.572 45.100 0.100 0.000 0.894 227 G HN 1.021 nan 8.290 nan 0.000 0.575 228 N N 0.276 119.025 118.700 0.082 0.000 2.434 228 N HA 0.103 4.840 4.740 -0.005 0.000 0.268 228 N C 1.968 177.544 175.510 0.111 0.000 1.256 228 N CA 0.233 53.333 53.050 0.084 0.000 0.914 228 N CB 0.285 38.814 38.487 0.069 0.000 1.088 228 N HN 0.467 nan 8.380 nan 0.000 0.478 229 I N 3.609 124.226 120.570 0.078 0.000 2.127 229 I HA -0.310 3.857 4.170 -0.005 0.000 0.241 229 I C 2.095 178.250 176.117 0.063 0.000 1.075 229 I CA 0.958 62.293 61.300 0.058 0.000 1.334 229 I CB -0.074 37.929 38.000 0.004 0.000 1.040 229 I HN 0.381 nan 8.210 nan 0.000 0.405 230 V N 0.426 120.378 119.914 0.063 0.000 2.332 230 V HA -0.357 3.760 4.120 -0.005 0.000 0.248 230 V C 2.513 178.660 176.094 0.088 0.000 1.055 230 V CA 2.177 64.514 62.300 0.062 0.000 1.038 230 V CB -1.011 30.846 31.823 0.057 0.000 0.651 230 V HN 0.523 nan 8.190 nan 0.000 0.450 231 H N 0.316 119.405 119.070 0.031 0.000 2.321 231 H HA -0.153 4.400 4.556 -0.006 0.000 0.300 231 H C 2.310 177.662 175.328 0.040 0.000 1.087 231 H CA 1.874 57.944 56.048 0.035 0.000 1.319 231 H CB 0.048 29.832 29.762 0.036 0.000 1.379 231 H HN 0.404 nan 8.280 nan 0.000 0.501 232 A N 0.502 123.394 122.820 0.119 0.000 1.908 232 A HA -0.144 4.173 4.320 -0.005 0.000 0.218 232 A C 2.839 180.433 177.584 0.017 0.000 1.181 232 A CA 1.902 53.979 52.037 0.066 0.000 0.627 232 A CB -0.944 18.113 19.000 0.095 0.000 0.818 232 A HN 0.309 nan 8.150 nan 0.000 0.445 233 V N 0.670 120.607 119.914 0.038 0.000 2.307 233 V HA -0.224 3.893 4.120 -0.005 0.000 0.245 233 V C 2.296 178.426 176.094 0.060 0.000 1.045 233 V CA 2.054 64.401 62.300 0.078 0.000 1.024 233 V CB -0.980 30.881 31.823 0.064 0.000 0.651 233 V HN 0.536 nan 8.190 nan 0.000 0.449 234 N N -0.123 118.570 118.700 -0.011 0.000 2.149 234 N HA -0.135 4.602 4.740 -0.005 0.000 0.188 234 N C 1.783 177.241 175.510 -0.086 0.000 1.019 234 N CA 1.398 54.422 53.050 -0.043 0.000 0.857 234 N CB -0.350 38.096 38.487 -0.068 0.000 0.997 234 N HN 0.313 nan 8.380 nan 0.000 0.426 235 M N 0.366 119.870 119.600 -0.160 0.000 2.108 235 M HA -0.103 4.374 4.480 -0.005 0.000 0.261 235 M C 1.784 178.021 176.300 -0.106 0.000 1.066 235 M CA 1.332 56.541 55.300 -0.151 0.000 1.107 235 M CB -1.290 31.210 32.600 -0.167 0.000 1.356 235 M HN 0.108 nan 8.290 nan 0.000 0.406 236 T N 0.482 114.972 114.554 -0.107 0.000 2.777 236 T HA -0.075 4.271 4.350 -0.005 0.000 0.266 236 T C 2.071 176.600 174.700 -0.284 0.000 1.040 236 T CA 1.649 63.625 62.100 -0.207 0.000 1.141 236 T CB -0.150 68.570 68.868 -0.246 0.000 0.868 236 T HN 0.362 nan 8.240 nan 0.000 0.444 237 S N 1.297 116.937 115.700 -0.101 0.000 2.370 237 S HA -0.145 4.322 4.470 -0.005 0.000 0.226 237 S C 2.257 176.821 174.600 -0.060 0.000 1.033 237 S CA 0.923 59.099 58.200 -0.040 0.000 1.011 237 S CB -0.307 62.941 63.200 0.081 0.000 0.852 237 S HN 0.450 nan 8.310 nan 0.000 0.457 238 Q N 0.523 120.294 119.800 -0.047 0.000 2.050 238 Q HA -0.058 4.279 4.340 -0.005 0.000 0.202 238 Q C 2.476 178.464 176.000 -0.020 0.000 0.980 238 Q CA 1.141 56.930 55.803 -0.023 0.000 0.840 238 Q CB -0.725 27.993 28.738 -0.033 0.000 0.898 238 Q HN 0.439 nan 8.270 nan 0.000 0.424 239 V N 1.426 121.304 119.914 -0.059 0.000 2.343 239 V HA -0.243 3.874 4.120 -0.005 0.000 0.247 239 V C 2.458 178.542 176.094 -0.016 0.000 1.051 239 V CA 1.394 63.666 62.300 -0.047 0.000 1.036 239 V CB -0.611 31.164 31.823 -0.080 0.000 0.654 239 V HN 0.268 nan 8.190 nan 0.000 0.451 240 L N -0.766 120.413 121.223 -0.074 0.000 2.046 240 L HA -0.164 4.172 4.340 -0.005 0.000 0.208 240 L C 2.358 179.422 176.870 0.324 0.000 1.077 240 L CA 1.634 56.500 54.840 0.043 0.000 0.747 240 L CB -0.498 41.361 42.059 -0.333 0.000 0.896 240 L HN 0.269 nan 8.230 nan 0.000 0.432 241 I N -0.066 120.639 120.570 0.226 0.000 2.252 241 I HA -0.173 3.994 4.170 -0.005 0.000 0.245 241 I C 2.563 178.771 176.117 0.151 0.000 1.102 241 I CA 1.319 62.751 61.300 0.221 0.000 1.385 241 I CB -0.724 37.365 38.000 0.150 0.000 1.064 241 I HN 0.257 nan 8.210 nan 0.000 0.414 242 G N 0.579 109.444 108.800 0.108 0.000 2.470 242 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.220 242 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.220 242 G C 1.720 176.683 174.900 0.104 0.000 1.121 242 G CA 0.287 45.432 45.100 0.075 0.000 0.766 242 G HN 0.346 nan 8.290 nan 0.000 0.553 243 R N -0.808 119.813 120.500 0.202 0.000 2.310 243 R HA 0.304 4.641 4.340 -0.005 0.000 0.202 243 R C 0.831 177.412 176.300 0.468 0.000 0.933 243 R CA -0.239 56.032 56.100 0.285 0.000 1.054 243 R CB 0.071 30.529 30.300 0.265 0.000 0.985 243 R HN 0.342 nan 8.270 nan 0.000 0.489 244 M N 0.560 120.352 119.600 0.320 0.000 2.247 244 M HA 0.032 4.509 4.480 -0.005 0.000 0.326 244 M C 0.116 176.458 176.300 0.069 0.000 1.134 244 M CA 0.089 55.469 55.300 0.133 0.000 1.136 244 M CB 0.661 33.204 32.600 -0.096 0.000 1.454 244 M HN -0.040 nan 8.290 nan 0.000 0.467 245 D N 1.688 122.147 120.400 0.098 0.000 2.697 245 D HA -0.140 4.497 4.640 -0.005 0.000 0.235 245 D C -0.732 175.439 176.300 -0.215 0.000 1.167 245 D CA 0.772 54.770 54.000 -0.004 0.000 0.656 245 D CB -0.238 40.555 40.800 -0.011 0.000 1.025 245 D HN 0.280 nan 8.370 nan 0.000 0.419 246 K N 0.270 120.310 120.400 -0.599 0.000 2.237 246 K HA 0.103 4.420 4.320 -0.005 0.000 0.270 246 K C 1.714 177.908 176.600 -0.678 0.000 1.015 246 K CA -0.106 55.743 56.287 -0.731 0.000 0.949 246 K CB 0.742 32.608 32.500 -1.056 0.000 0.976 246 K HN 0.395 nan 8.250 nan 0.000 0.472 247 K N 1.482 121.639 120.400 -0.405 0.000 1.985 247 K HA -0.048 4.268 4.320 -0.005 0.000 0.210 247 K C 0.636 177.043 176.600 -0.321 0.000 1.047 247 K CA 1.163 57.285 56.287 -0.275 0.000 0.932 247 K CB -0.067 32.336 32.500 -0.161 0.000 0.716 247 K HN 0.362 nan 8.250 nan 0.000 0.439 248 I N 0.534 120.903 120.570 -0.335 0.000 2.498 248 I HA 0.226 4.393 4.170 -0.005 0.000 0.290 248 I C -1.136 174.814 176.117 -0.278 0.000 1.032 248 I CA -0.998 60.160 61.300 -0.236 0.000 1.073 248 I CB 1.552 39.506 38.000 -0.077 0.000 1.251 248 I HN 0.139 nan 8.210 nan 0.000 0.426 249 W N 6.334 127.653 121.300 0.031 0.000 2.345 249 W HA 0.321 4.977 4.660 -0.006 0.000 0.308 249 W C 1.137 177.670 176.519 0.022 0.000 1.273 249 W CA -0.474 56.889 57.345 0.029 0.000 1.243 249 W CB 0.597 30.078 29.460 0.035 0.000 1.260 249 W HN 0.427 nan 8.180 nan 0.000 0.509 250 K N 2.744 123.273 120.400 0.216 0.000 2.323 250 K HA 0.203 4.520 4.320 -0.005 0.000 0.197 250 K C 1.277 177.953 176.600 0.126 0.000 1.043 250 K CA 0.619 56.984 56.287 0.131 0.000 0.997 250 K CB 0.115 32.660 32.500 0.074 0.000 0.807 250 K HN 0.796 nan 8.250 nan 0.000 0.497 251 G N 1.998 110.885 108.800 0.146 0.000 2.698 251 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.233 251 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.233 251 G C -2.840 172.044 174.900 -0.026 0.000 1.352 251 G CA -0.772 44.367 45.100 0.065 0.000 0.879 251 G HN 0.013 nan 8.290 nan 0.000 0.567 252 P HA 0.385 nan 4.420 nan 0.000 0.278 252 P C -0.767 176.352 177.300 -0.302 0.000 1.266 252 P CA -0.478 62.443 63.100 -0.299 0.000 0.807 252 P CB 0.922 32.296 31.700 -0.543 0.000 1.094 253 K N 1.649 121.895 120.400 -0.255 0.000 2.240 253 K HA 0.265 4.582 4.320 -0.005 0.000 0.271 253 K C -0.891 175.589 176.600 -0.200 0.000 1.018 253 K CA -0.515 55.691 56.287 -0.135 0.000 0.874 253 K CB 0.141 32.615 32.500 -0.042 0.000 1.098 253 K HN 0.344 nan 8.250 nan 0.000 0.458 254 Y N 2.038 122.350 120.300 0.020 0.000 2.299 254 Y HA 0.158 4.705 4.550 -0.005 0.000 0.326 254 Y C 0.562 176.478 175.900 0.027 0.000 1.164 254 Y CA 0.003 58.115 58.100 0.021 0.000 1.234 254 Y CB 1.151 39.622 38.460 0.018 0.000 1.219 254 Y HN 0.606 nan 8.280 nan 0.000 0.497 255 E N 1.629 121.941 120.200 0.186 0.000 2.367 255 E HA 0.294 4.640 4.350 -0.005 0.000 0.273 255 E C -1.398 175.270 176.600 0.114 0.000 0.903 255 E CA -0.824 55.648 56.400 0.120 0.000 0.764 255 E CB 1.345 31.099 29.700 0.091 0.000 1.252 255 E HN 0.651 nan 8.360 nan 0.000 0.446 256 E N 1.802 122.052 120.200 0.084 0.000 2.384 256 E HA -0.002 4.345 4.350 -0.005 0.000 0.266 256 E C -0.547 176.092 176.600 0.065 0.000 1.012 256 E CA -0.038 56.403 56.400 0.068 0.000 0.901 256 E CB 0.755 30.484 29.700 0.048 0.000 0.967 256 E HN 0.373 nan 8.360 nan 0.000 0.435 257 D N 1.293 121.732 120.400 0.066 0.000 2.360 257 D HA 0.036 4.673 4.640 -0.005 0.000 0.242 257 D C -0.610 175.716 176.300 0.043 0.000 1.184 257 D CA -0.372 53.665 54.000 0.062 0.000 0.930 257 D CB 0.973 41.821 40.800 0.079 0.000 1.161 257 D HN -0.019 nan 8.370 nan 0.000 0.447 258 V N 2.542 122.477 119.914 0.036 0.000 2.715 258 V HA 0.066 4.183 4.120 -0.005 0.000 0.299 258 V C 0.566 176.681 176.094 0.034 0.000 1.054 258 V CA -0.408 61.914 62.300 0.036 0.000 1.077 258 V CB 0.730 32.566 31.823 0.022 0.000 0.972 258 V HN 0.525 nan 8.190 nan 0.000 0.484 259 N N 3.656 122.373 118.700 0.027 0.000 2.425 259 N HA 0.374 5.110 4.740 -0.005 0.000 0.268 259 N C 0.068 175.602 175.510 0.040 0.000 0.991 259 N CA -0.401 52.644 53.050 -0.009 0.000 0.931 259 N CB 1.092 39.556 38.487 -0.039 0.000 1.130 259 N HN 0.618 nan 8.380 nan 0.000 0.493 260 L N 2.615 123.863 121.223 0.042 0.000 2.640 260 L HA 0.387 4.724 4.340 -0.005 0.000 0.230 260 L C 1.445 178.370 176.870 0.092 0.000 1.123 260 L CA 0.044 54.946 54.840 0.103 0.000 0.900 260 L CB -0.823 41.318 42.059 0.138 0.000 1.146 260 L HN 0.877 nan 8.230 nan 0.000 0.484 261 G N 0.647 109.466 108.800 0.032 0.000 2.574 261 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.282 261 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.282 261 G C -0.090 174.865 174.900 0.093 0.000 1.257 261 G CA 0.109 45.234 45.100 0.042 0.000 0.956 261 G HN 0.356 nan 8.290 nan 0.000 0.560 262 S N -2.057 113.739 115.700 0.160 0.000 2.672 262 S HA 0.829 5.295 4.470 -0.005 0.000 0.271 262 S C 0.129 174.921 174.600 0.320 0.000 1.171 262 S CA 1.105 59.423 58.200 0.197 0.000 0.817 262 S CB 1.072 64.335 63.200 0.104 0.000 1.150 262 S HN 3.054 nan 8.310 nan 0.000 0.478 263 G N 1.005 110.001 108.800 0.326 0.000 2.662 263 G HA2 0.145 4.102 3.960 -0.005 0.000 0.686 263 G HA3 0.145 4.102 3.960 -0.005 0.000 0.686 263 G C -0.318 174.673 174.900 0.150 0.000 1.271 263 G CA -0.166 45.115 45.100 0.302 0.000 0.816 263 G HN 1.572 nan 8.290 nan 0.000 0.608 264 T N -1.728 112.814 114.554 -0.020 0.000 2.918 264 T HA 0.771 5.118 4.350 -0.005 0.000 0.283 264 T C 0.522 174.989 174.700 -0.388 0.000 1.001 264 T CA 0.011 61.886 62.100 -0.375 0.000 1.041 264 T CB 1.538 70.183 68.868 -0.372 0.000 1.028 264 T HN 1.305 nan 8.240 nan 0.000 0.511 265 R N 0.648 120.838 120.500 -0.517 0.000 2.711 265 R HA 0.739 5.076 4.340 -0.005 0.000 0.284 265 R C -0.233 175.943 176.300 -0.207 0.000 0.968 265 R CA -1.105 54.783 56.100 -0.354 0.000 0.924 265 R CB 1.219 31.233 30.300 -0.476 0.000 1.162 265 R HN 0.778 nan 8.270 nan 0.000 0.465 266 A N 2.389 125.149 122.820 -0.099 0.000 2.531 266 A HA 0.335 4.652 4.320 -0.005 0.000 0.236 266 A C 0.162 177.693 177.584 -0.089 0.000 1.062 266 A CA -0.246 51.745 52.037 -0.077 0.000 0.760 266 A CB 0.285 19.264 19.000 -0.034 0.000 0.995 266 A HN 0.507 nan 8.150 nan 0.000 0.501 267 V N 0.000 119.863 119.914 -0.085 0.000 2.409 267 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 267 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 267 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556