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 3lim_1_E DATA FIRST_RESID 2 DATA SEQUENCE ADVAGAVIDG AGLGFDVLKT VLEALGNVKR KIAVGIDNES GKTWTAMNTY DATA SEQUENCE FRSGTSDIVL PHKVAHGKAL LYNGQKNRGP VATGVVGVIA YSMSDGNTLA DATA SEQUENCE VLFSVPYDYN WYSNWWNVRV YKGQKRADQR MYEELYYHRS PFRGDNGWHS DATA SEQUENCE RGLGYGLKSR GFMNSSGHAI LEIHVTKA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 D N -1.653 118.740 120.400 -0.012 0.000 2.601 3 D HA 0.258 4.898 4.640 -0.001 0.000 0.350 3 D C -0.114 176.171 176.300 -0.025 0.000 1.386 3 D CA 0.910 54.897 54.000 -0.022 0.000 0.929 3 D CB -0.903 39.881 40.800 -0.026 0.000 1.456 3 D HN 1.426 nan 8.370 nan 0.000 0.430 4 V N -1.554 118.351 119.914 -0.014 0.000 2.815 4 V HA 0.948 5.068 4.120 -0.001 0.000 0.314 4 V C 0.525 176.618 176.094 -0.001 0.000 1.064 4 V CA -0.985 61.305 62.300 -0.016 0.000 0.952 4 V CB 1.476 33.291 31.823 -0.014 0.000 1.020 4 V HN 0.275 nan 8.190 nan 0.000 0.439 5 A N 2.394 125.207 122.820 -0.013 0.000 2.567 5 A HA 0.525 4.844 4.320 -0.001 0.000 0.240 5 A C 1.540 179.150 177.584 0.044 0.000 1.053 5 A CA 0.845 52.886 52.037 0.007 0.000 0.755 5 A CB -0.722 18.244 19.000 -0.055 0.000 0.978 5 A HN 2.834 nan 8.150 nan 0.000 0.507 6 G N 0.615 109.481 108.800 0.110 0.000 2.218 6 G HA2 0.205 4.164 3.960 -0.001 0.000 0.216 6 G HA3 0.205 4.164 3.960 -0.001 0.000 0.216 6 G C 0.525 175.491 174.900 0.110 0.000 0.994 6 G CA 0.339 45.518 45.100 0.132 0.000 0.637 6 G HN 2.148 nan 8.290 nan 0.000 0.505 7 A N -0.150 122.718 122.820 0.080 0.000 2.286 7 A HA 0.793 5.113 4.320 -0.001 0.000 0.286 7 A C 0.142 177.763 177.584 0.061 0.000 1.097 7 A CA 0.082 52.154 52.037 0.059 0.000 0.821 7 A CB 1.447 20.466 19.000 0.032 0.000 1.076 7 A HN 1.117 nan 8.150 nan 0.000 0.490 8 V N 2.761 122.702 119.914 0.046 0.000 2.417 8 V HA 0.496 4.615 4.120 -0.001 0.000 0.291 8 V C 0.029 176.121 176.094 -0.002 0.000 1.024 8 V CA -0.143 62.171 62.300 0.022 0.000 0.861 8 V CB 0.688 32.527 31.823 0.026 0.000 0.985 8 V HN 0.794 nan 8.190 nan 0.000 0.436 9 I N -0.148 120.409 120.570 -0.021 0.000 3.108 9 I HA 0.711 4.881 4.170 -0.001 0.000 0.312 9 I C -0.579 175.509 176.117 -0.048 0.000 1.095 9 I CA -1.083 60.200 61.300 -0.027 0.000 1.000 9 I CB 1.942 39.930 38.000 -0.020 0.000 1.229 9 I HN 0.295 nan 8.210 nan 0.000 0.454 10 D N 2.923 123.297 120.400 -0.043 0.000 2.488 10 D HA 0.083 4.722 4.640 -0.001 0.000 0.238 10 D C 1.242 177.506 176.300 -0.061 0.000 1.138 10 D CA 0.670 54.636 54.000 -0.056 0.000 0.873 10 D CB 1.532 42.307 40.800 -0.041 0.000 1.183 10 D HN 0.863 nan 8.370 nan 0.000 0.458 11 G N 2.027 110.774 108.800 -0.089 0.000 2.442 11 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.219 11 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.219 11 G C 1.437 176.326 174.900 -0.018 0.000 1.141 11 G CA 0.923 45.975 45.100 -0.080 0.000 0.763 11 G HN 0.561 nan 8.290 nan 0.000 0.554 12 A N 0.664 123.470 122.820 -0.024 0.000 2.015 12 A HA 0.211 4.530 4.320 -0.001 0.000 0.219 12 A C 2.579 180.169 177.584 0.011 0.000 1.163 12 A CA 1.810 53.845 52.037 -0.003 0.000 0.646 12 A CB -0.657 18.332 19.000 -0.019 0.000 0.806 12 A HN 0.498 nan 8.150 nan 0.000 0.448 13 G N -0.928 107.872 108.800 -0.000 0.000 2.534 13 G HA2 0.194 4.154 3.960 -0.001 0.000 0.217 13 G HA3 0.194 4.154 3.960 -0.001 0.000 0.217 13 G C 0.580 175.489 174.900 0.015 0.000 1.128 13 G CA 0.247 45.349 45.100 0.003 0.000 0.784 13 G HN 0.446 nan 8.290 nan 0.000 0.542 14 L N 1.566 122.805 121.223 0.027 0.000 2.462 14 L HA 0.579 4.919 4.340 -0.001 0.000 0.272 14 L C 0.475 177.400 176.870 0.092 0.000 1.166 14 L CA 0.545 55.408 54.840 0.038 0.000 0.880 14 L CB 0.502 42.568 42.059 0.011 0.000 1.142 14 L HN 0.118 nan 8.230 nan 0.000 0.473 15 G N 3.342 112.187 108.800 0.074 0.000 2.488 15 G HA2 0.105 4.065 3.960 -0.001 0.000 0.301 15 G HA3 0.105 4.065 3.960 -0.001 0.000 0.301 15 G C -0.374 174.585 174.900 0.099 0.000 1.339 15 G CA -0.138 45.033 45.100 0.118 0.000 0.803 15 G HN 0.551 nan 8.290 nan 0.000 0.482 16 F N 0.329 120.279 119.950 0.001 0.000 2.134 16 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 16 F C 2.094 177.882 175.800 -0.020 0.000 1.097 16 F CA 2.445 60.429 58.000 -0.026 0.000 1.264 16 F CB 0.104 39.072 39.000 -0.053 0.000 1.001 16 F HN 0.471 nan 8.300 nan 0.000 0.479 17 D N -0.077 120.290 120.400 -0.055 0.000 2.117 17 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 17 D C 2.264 178.440 176.300 -0.205 0.000 0.987 17 D CA 1.646 55.559 54.000 -0.145 0.000 0.829 17 D CB -0.261 40.538 40.800 -0.001 0.000 0.961 17 D HN 0.195 nan 8.370 nan 0.000 0.460 18 V N 0.441 120.277 119.914 -0.130 0.000 2.287 18 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 18 V C 2.676 178.674 176.094 -0.160 0.000 1.053 18 V CA 1.378 63.611 62.300 -0.111 0.000 1.027 18 V CB -0.512 31.276 31.823 -0.059 0.000 0.646 18 V HN 0.296 nan 8.190 nan 0.000 0.447 19 L N -0.413 120.686 121.223 -0.206 0.000 2.093 19 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 19 L C 2.573 179.266 176.870 -0.296 0.000 1.085 19 L CA 1.709 56.424 54.840 -0.209 0.000 0.755 19 L CB -0.590 41.371 42.059 -0.164 0.000 0.904 19 L HN 0.302 nan 8.230 nan 0.000 0.435 20 K N 0.089 120.175 120.400 -0.523 0.000 2.063 20 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 20 K C 2.184 178.629 176.600 -0.258 0.000 1.048 20 K CA 2.078 58.069 56.287 -0.494 0.000 0.928 20 K CB -0.101 31.949 32.500 -0.751 0.000 0.713 20 K HN 0.438 nan 8.250 nan 0.000 0.442 21 T N -1.713 112.711 114.554 -0.216 0.000 2.777 21 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 21 T C 1.970 176.599 174.700 -0.118 0.000 1.040 21 T CA 1.343 63.362 62.100 -0.135 0.000 1.141 21 T CB -0.619 68.187 68.868 -0.105 0.000 0.868 21 T HN 0.002 nan 8.240 nan 0.000 0.444 22 V N 1.667 121.507 119.914 -0.123 0.000 2.287 22 V HA -0.111 4.008 4.120 -0.001 0.000 0.248 22 V C 2.649 178.672 176.094 -0.118 0.000 1.053 22 V CA 1.837 64.073 62.300 -0.106 0.000 1.027 22 V CB -0.957 30.808 31.823 -0.097 0.000 0.646 22 V HN 0.402 nan 8.190 nan 0.000 0.447 23 L N 0.212 121.354 121.223 -0.134 0.000 2.046 23 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 23 L C 2.363 179.146 176.870 -0.146 0.000 1.077 23 L CA 1.941 56.700 54.840 -0.135 0.000 0.747 23 L CB -0.687 41.299 42.059 -0.123 0.000 0.896 23 L HN 0.391 nan 8.230 nan 0.000 0.432 24 E N -0.875 119.247 120.200 -0.129 0.000 2.285 24 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 24 E C 2.080 178.621 176.600 -0.098 0.000 0.997 24 E CA 0.670 57.002 56.400 -0.114 0.000 0.845 24 E CB -0.162 29.487 29.700 -0.086 0.000 0.782 24 E HN 0.613 nan 8.360 nan 0.000 0.491 25 A N 1.013 123.777 122.820 -0.093 0.000 2.067 25 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 25 A C 2.057 179.592 177.584 -0.081 0.000 1.158 25 A CA 0.668 52.659 52.037 -0.078 0.000 0.661 25 A CB -0.356 18.601 19.000 -0.072 0.000 0.801 25 A HN 0.159 nan 8.150 nan 0.000 0.452 26 L N -1.350 119.813 121.223 -0.101 0.000 2.291 26 L HA 0.122 4.461 4.340 -0.001 0.000 0.214 26 L C 1.594 178.410 176.870 -0.090 0.000 1.120 26 L CA 0.537 55.317 54.840 -0.101 0.000 0.799 26 L CB -0.750 41.237 42.059 -0.120 0.000 0.925 26 L HN 0.665 nan 8.230 nan 0.000 0.446 27 G N 0.261 109.004 108.800 -0.095 0.000 2.632 27 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.224 27 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.224 27 G C -0.261 174.593 174.900 -0.078 0.000 1.341 27 G CA -0.191 44.865 45.100 -0.073 0.000 0.880 27 G HN 0.401 nan 8.290 nan 0.000 0.566 28 N N 0.924 119.604 118.700 -0.033 0.000 2.895 28 N HA 0.392 5.131 4.740 -0.001 0.000 0.277 28 N C 0.193 175.721 175.510 0.030 0.000 1.185 28 N CA 0.190 53.243 53.050 0.005 0.000 1.106 28 N CB 0.656 39.158 38.487 0.026 0.000 1.422 28 N HN 0.842 nan 8.380 nan 0.000 0.521 29 V N -1.451 118.479 119.914 0.027 0.000 2.715 29 V HA 0.359 4.478 4.120 -0.001 0.000 0.310 29 V C 0.852 177.066 176.094 0.199 0.000 1.054 29 V CA -0.951 61.395 62.300 0.077 0.000 0.928 29 V CB 2.308 34.151 31.823 0.033 0.000 1.007 29 V HN 0.231 nan 8.190 nan 0.000 0.437 30 K N 0.705 121.228 120.400 0.205 0.000 2.103 30 K HA 0.164 4.484 4.320 -0.001 0.000 0.204 30 K C 0.270 177.025 176.600 0.258 0.000 1.052 30 K CA 0.970 57.395 56.287 0.229 0.000 0.945 30 K CB 0.068 32.680 32.500 0.188 0.000 0.722 30 K HN 0.530 nan 8.250 nan 0.000 0.443 31 R N 1.383 122.030 120.500 0.245 0.000 2.502 31 R HA 0.284 4.624 4.340 -0.001 0.000 0.300 31 R C -0.881 175.535 176.300 0.193 0.000 0.984 31 R CA -0.481 55.767 56.100 0.246 0.000 0.882 31 R CB 1.654 32.089 30.300 0.224 0.000 1.180 31 R HN 0.175 nan 8.270 nan 0.000 0.444 32 K N 1.417 121.935 120.400 0.197 0.000 2.579 32 K HA 0.592 4.911 4.320 -0.001 0.000 0.284 32 K C -1.190 175.454 176.600 0.074 0.000 0.990 32 K CA -0.901 55.437 56.287 0.084 0.000 0.880 32 K CB 2.264 34.755 32.500 -0.016 0.000 1.488 32 K HN 0.422 nan 8.250 nan 0.000 0.425 33 I N 0.482 121.050 120.570 -0.004 0.000 2.722 33 I HA 0.626 4.795 4.170 -0.001 0.000 0.295 33 I C -1.621 174.433 176.117 -0.106 0.000 1.161 33 I CA -0.785 60.493 61.300 -0.037 0.000 1.032 33 I CB 2.274 40.232 38.000 -0.070 0.000 1.244 33 I HN 0.965 nan 8.210 nan 0.000 0.421 34 A N 6.986 129.757 122.820 -0.082 0.000 2.303 34 A HA 0.752 5.072 4.320 -0.001 0.000 0.320 34 A C -1.342 176.202 177.584 -0.067 0.000 1.192 34 A CA -0.444 51.538 52.037 -0.091 0.000 0.821 34 A CB 1.277 20.222 19.000 -0.091 0.000 1.188 34 A HN 0.423 nan 8.150 nan 0.000 0.492 35 V N 2.015 121.907 119.914 -0.037 0.000 2.448 35 V HA 0.735 4.854 4.120 -0.001 0.000 0.295 35 V C 0.614 176.730 176.094 0.036 0.000 1.025 35 V CA -0.157 62.145 62.300 0.005 0.000 0.859 35 V CB 1.770 33.624 31.823 0.053 0.000 0.988 35 V HN 1.139 nan 8.190 nan 0.000 0.431 36 G N 4.796 113.595 108.800 -0.002 0.000 2.530 36 G HA2 0.785 4.745 3.960 -0.001 0.000 0.316 36 G HA3 0.785 4.745 3.960 -0.001 0.000 0.316 36 G C -1.080 173.793 174.900 -0.045 0.000 1.298 36 G CA -0.477 44.614 45.100 -0.015 0.000 0.948 36 G HN 0.614 nan 8.290 nan 0.000 0.486 37 I N 1.952 122.508 120.570 -0.023 0.000 2.468 37 I HA 0.219 4.388 4.170 -0.001 0.000 0.285 37 I C -1.316 174.776 176.117 -0.043 0.000 1.039 37 I CA -0.821 60.477 61.300 -0.003 0.000 1.074 37 I CB 2.346 40.418 38.000 0.119 0.000 1.228 37 I HN 0.350 nan 8.210 nan 0.000 0.436 38 D N 5.578 125.895 120.400 -0.139 0.000 2.274 38 D HA 0.100 4.739 4.640 -0.001 0.000 0.239 38 D C -0.289 175.937 176.300 -0.124 0.000 1.104 38 D CA -0.170 53.734 54.000 -0.160 0.000 0.840 38 D CB 0.898 41.593 40.800 -0.174 0.000 1.100 38 D HN 0.357 nan 8.370 nan 0.000 0.477 39 N N 3.618 122.067 118.700 -0.419 0.000 2.469 39 N HA 0.075 4.814 4.740 -0.001 0.000 0.239 39 N C -0.721 174.545 175.510 -0.406 0.000 1.053 39 N CA -0.107 52.502 53.050 -0.735 0.000 0.937 39 N CB 0.515 38.000 38.487 -1.669 0.000 1.163 39 N HN 0.312 nan 8.380 nan 0.000 0.509 40 E N 1.370 121.505 120.200 -0.108 0.000 2.869 40 E HA 0.055 4.404 4.350 -0.001 0.000 0.207 40 E C 0.596 177.369 176.600 0.288 0.000 0.986 40 E CA 0.026 56.411 56.400 -0.025 0.000 1.131 40 E CB 0.027 29.735 29.700 0.013 0.000 1.098 40 E HN 0.663 nan 8.360 nan 0.000 0.459 41 S N -0.829 115.049 115.700 0.297 0.000 2.528 41 S HA 0.155 4.624 4.470 -0.001 0.000 0.219 41 S C 1.686 176.407 174.600 0.201 0.000 0.985 41 S CA 0.639 59.019 58.200 0.299 0.000 0.914 41 S CB 0.180 63.650 63.200 0.450 0.000 0.776 41 S HN 0.322 nan 8.310 nan 0.000 0.526 42 G N 1.047 109.942 108.800 0.159 0.000 2.199 42 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.254 42 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.254 42 G C -0.002 174.886 174.900 -0.020 0.000 0.982 42 G CA 0.406 45.393 45.100 -0.189 0.000 0.632 42 G HN 0.543 nan 8.290 nan 0.000 0.529 43 K N 0.921 121.391 120.400 0.116 0.000 2.118 43 K HA 0.626 4.945 4.320 -0.001 0.000 0.254 43 K C -0.079 176.585 176.600 0.108 0.000 0.961 43 K CA -0.404 55.977 56.287 0.157 0.000 0.876 43 K CB 1.270 33.939 32.500 0.282 0.000 1.077 43 K HN 0.098 nan 8.250 nan 0.000 0.440 44 T N 1.800 116.427 114.554 0.122 0.000 2.817 44 T HA 0.293 4.643 4.350 -0.001 0.000 0.293 44 T C -0.398 174.484 174.700 0.303 0.000 0.964 44 T CA -0.437 61.713 62.100 0.082 0.000 1.085 44 T CB 0.290 69.201 68.868 0.072 0.000 0.921 44 T HN 0.237 nan 8.240 nan 0.000 0.502 45 W N 1.866 123.181 121.300 0.025 0.000 2.496 45 W HA 0.510 5.170 4.660 -0.001 0.000 0.327 45 W C 0.119 176.707 176.519 0.116 0.000 1.086 45 W CA -1.057 56.327 57.345 0.065 0.000 1.222 45 W CB 0.282 29.716 29.460 -0.044 0.000 1.304 45 W HN 0.392 nan 8.180 nan 0.000 0.547 46 T N 2.039 116.805 114.554 0.353 0.000 2.840 46 T HA 0.573 4.922 4.350 -0.001 0.000 0.287 46 T C 0.015 174.672 174.700 -0.071 0.000 0.991 46 T CA -0.538 61.584 62.100 0.036 0.000 0.964 46 T CB 1.435 70.256 68.868 -0.079 0.000 0.954 46 T HN 0.471 nan 8.240 nan 0.000 0.438 47 A N 4.085 126.697 122.820 -0.347 0.000 2.511 47 A HA 0.465 4.784 4.320 -0.001 0.000 0.242 47 A C 0.943 178.286 177.584 -0.402 0.000 1.069 47 A CA 0.052 51.616 52.037 -0.788 0.000 0.763 47 A CB 0.066 18.727 19.000 -0.564 0.000 1.001 47 A HN 0.969 nan 8.150 nan 0.000 0.498 48 M N 1.318 120.674 119.600 -0.408 0.000 2.961 48 M HA 0.181 4.661 4.480 -0.001 0.000 0.224 48 M C 0.500 176.710 176.300 -0.150 0.000 1.418 48 M CA 0.528 55.713 55.300 -0.191 0.000 1.341 48 M CB 0.048 32.560 32.600 -0.147 0.000 1.087 48 M HN 0.965 nan 8.290 nan 0.000 0.554 49 N N -0.425 118.172 118.700 -0.172 0.000 3.046 49 N HA 0.193 4.932 4.740 -0.001 0.000 0.243 49 N C -1.792 173.658 175.510 -0.099 0.000 1.452 49 N CA -0.474 52.522 53.050 -0.090 0.000 0.882 49 N CB 1.466 39.939 38.487 -0.023 0.000 1.425 49 N HN -0.113 nan 8.380 nan 0.000 0.517 50 T N 1.040 115.572 114.554 -0.038 0.000 2.779 50 T HA 0.272 4.621 4.350 -0.001 0.000 0.280 50 T C -1.224 173.444 174.700 -0.053 0.000 0.987 50 T CA -0.287 61.754 62.100 -0.098 0.000 0.966 50 T CB 0.313 69.106 68.868 -0.126 0.000 0.933 50 T HN 0.438 nan 8.240 nan 0.000 0.442 51 Y N 3.705 123.876 120.300 -0.216 0.000 2.383 51 Y HA 0.512 5.062 4.550 -0.001 0.000 0.344 51 Y C -1.193 174.531 175.900 -0.292 0.000 0.986 51 Y CA -1.710 56.293 58.100 -0.161 0.000 1.175 51 Y CB 0.070 38.452 38.460 -0.129 0.000 1.152 51 Y HN 0.562 nan 8.280 nan 0.000 0.511 52 F N 7.369 126.952 119.950 -0.613 0.000 2.375 52 F HA 0.297 4.824 4.527 -0.002 0.000 0.362 52 F C 1.342 176.573 175.800 -0.949 0.000 1.129 52 F CA -0.415 57.242 58.000 -0.572 0.000 1.154 52 F CB 0.989 39.844 39.000 -0.243 0.000 1.205 52 F HN 0.560 nan 8.300 nan 0.000 0.513 53 R N 1.376 121.397 120.500 -0.798 0.000 2.075 53 R HA 0.016 4.356 4.340 -0.001 0.000 0.232 53 R C -0.320 175.768 176.300 -0.354 0.000 1.126 53 R CA 1.189 56.881 56.100 -0.679 0.000 0.963 53 R CB -0.010 29.718 30.300 -0.954 0.000 0.858 53 R HN 0.484 nan 8.270 nan 0.000 0.435 54 S N -1.533 114.043 115.700 -0.207 0.000 2.546 54 S HA 0.684 5.153 4.470 -0.001 0.000 0.274 54 S C -0.621 174.006 174.600 0.044 0.000 1.121 54 S CA -0.614 57.533 58.200 -0.087 0.000 0.887 54 S CB 1.825 64.970 63.200 -0.092 0.000 1.094 54 S HN 0.733 nan 8.310 nan 0.000 0.474 55 G N 0.914 109.691 108.800 -0.038 0.000 2.698 55 G HA2 0.156 4.115 3.960 -0.001 0.000 0.225 55 G HA3 0.156 4.115 3.960 -0.001 0.000 0.225 55 G C -0.346 174.295 174.900 -0.432 0.000 1.345 55 G CA -0.030 45.009 45.100 -0.101 0.000 0.871 55 G HN 1.129 nan 8.290 nan 0.000 0.540 56 T N -1.939 112.217 114.554 -0.663 0.000 2.731 56 T HA 0.812 5.161 4.350 -0.001 0.000 0.300 56 T C -0.831 173.326 174.700 -0.905 0.000 1.283 56 T CA 0.982 62.457 62.100 -1.041 0.000 1.005 56 T CB 1.474 70.054 68.868 -0.480 0.000 1.420 56 T HN 2.322 nan 8.240 nan 0.000 0.503 57 S N -0.158 115.163 115.700 -0.631 0.000 2.537 57 S HA 0.467 4.936 4.470 -0.001 0.000 0.271 57 S C -1.055 173.470 174.600 -0.125 0.000 1.148 57 S CA -0.176 57.868 58.200 -0.260 0.000 0.868 57 S CB 1.586 64.747 63.200 -0.066 0.000 1.115 57 S HN 0.863 nan 8.310 nan 0.000 0.461 58 D N 2.156 122.498 120.400 -0.098 0.000 2.369 58 D HA 0.160 4.799 4.640 -0.001 0.000 0.211 58 D C 0.386 176.689 176.300 0.005 0.000 1.077 58 D CA -0.082 53.894 54.000 -0.040 0.000 0.842 58 D CB -0.079 40.691 40.800 -0.050 0.000 0.947 58 D HN 0.382 nan 8.370 nan 0.000 0.509 59 I N 1.993 122.564 120.570 0.003 0.000 2.452 59 I HA 0.064 4.233 4.170 -0.001 0.000 0.287 59 I C 0.573 176.817 176.117 0.211 0.000 1.079 59 I CA -0.973 60.369 61.300 0.070 0.000 1.387 59 I CB 0.923 38.910 38.000 -0.022 0.000 1.404 59 I HN -0.192 nan 8.210 nan 0.000 0.522 60 V N 7.498 127.509 119.914 0.163 0.000 2.458 60 V HA -0.103 4.017 4.120 -0.001 0.000 0.287 60 V C 0.537 176.770 176.094 0.232 0.000 1.009 60 V CA -0.385 62.017 62.300 0.171 0.000 1.091 60 V CB 0.664 32.556 31.823 0.115 0.000 0.960 60 V HN 0.446 nan 8.190 nan 0.000 0.476 61 L N 10.283 131.639 121.223 0.222 0.000 2.562 61 L HA 0.257 4.597 4.340 -0.001 0.000 0.271 61 L C -2.020 174.951 176.870 0.169 0.000 1.167 61 L CA -0.944 53.988 54.840 0.152 0.000 0.917 61 L CB 0.150 42.186 42.059 -0.039 0.000 1.187 61 L HN 0.448 nan 8.230 nan 0.000 0.482 62 P HA -0.030 nan 4.420 nan 0.000 0.258 62 P C -0.067 177.414 177.300 0.302 0.000 1.187 62 P CA 0.463 63.719 63.100 0.259 0.000 0.767 62 P CB 0.421 32.273 31.700 0.253 0.000 0.770 63 H N 3.437 122.602 119.070 0.158 0.000 2.333 63 H HA 0.005 4.560 4.556 -0.001 0.000 0.302 63 H C 0.441 175.893 175.328 0.206 0.000 1.075 63 H CA 1.567 57.694 56.048 0.133 0.000 1.348 63 H CB 0.363 30.173 29.762 0.080 0.000 1.393 63 H HN 0.059 nan 8.280 nan 0.000 0.509 64 K N 0.485 120.991 120.400 0.177 0.000 2.450 64 K HA 0.388 4.708 4.320 -0.001 0.000 0.257 64 K C -1.859 174.801 176.600 0.100 0.000 0.953 64 K CA -0.645 55.709 56.287 0.111 0.000 0.844 64 K CB 1.488 34.077 32.500 0.149 0.000 1.103 64 K HN 0.005 nan 8.250 nan 0.000 0.429 65 V N 4.256 124.216 119.914 0.076 0.000 2.325 65 V HA 0.588 4.707 4.120 -0.001 0.000 0.280 65 V C 0.017 175.965 176.094 -0.244 0.000 1.016 65 V CA -0.946 61.301 62.300 -0.088 0.000 0.818 65 V CB 0.927 32.660 31.823 -0.151 0.000 1.019 65 V HN 0.923 nan 8.190 nan 0.000 0.434 66 A N 2.843 125.551 122.820 -0.187 0.000 2.272 66 A HA 0.541 4.860 4.320 -0.001 0.000 0.275 66 A C 0.109 177.530 177.584 -0.273 0.000 1.096 66 A CA -0.297 51.637 52.037 -0.173 0.000 0.822 66 A CB 0.036 18.994 19.000 -0.069 0.000 1.088 66 A HN 1.006 nan 8.150 nan 0.000 0.495 67 H N -0.692 118.221 119.070 -0.261 0.000 3.034 67 H HA 0.337 4.893 4.556 -0.001 0.000 0.324 67 H C 1.347 176.568 175.328 -0.177 0.000 1.015 67 H CA 1.669 57.575 56.048 -0.238 0.000 1.429 67 H CB 0.263 29.947 29.762 -0.130 0.000 1.429 67 H HN 1.500 nan 8.280 nan 0.000 0.585 68 G N 3.551 111.872 108.800 -0.799 0.000 2.176 68 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.253 68 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.253 68 G C -0.134 174.588 174.900 -0.297 0.000 0.979 68 G CA 0.195 44.985 45.100 -0.516 0.000 0.641 68 G HN 0.637 nan 8.290 nan 0.000 0.530 69 K N 0.127 120.340 120.400 -0.312 0.000 2.267 69 K HA 0.864 5.184 4.320 -0.001 0.000 0.246 69 K C -0.077 176.368 176.600 -0.257 0.000 0.954 69 K CA 0.040 56.190 56.287 -0.229 0.000 0.824 69 K CB 2.158 34.543 32.500 -0.192 0.000 1.167 69 K HN 0.756 nan 8.250 nan 0.000 0.431 70 A N 1.910 124.631 122.820 -0.164 0.000 2.374 70 A HA 0.685 5.004 4.320 -0.001 0.000 0.317 70 A C -0.773 176.767 177.584 -0.073 0.000 1.094 70 A CA -0.828 51.128 52.037 -0.135 0.000 0.765 70 A CB 0.648 19.589 19.000 -0.098 0.000 1.268 70 A HN 0.610 nan 8.150 nan 0.000 0.438 71 L N 0.083 121.282 121.223 -0.039 0.000 2.334 71 L HA 0.903 5.242 4.340 -0.001 0.000 0.275 71 L C -1.132 175.776 176.870 0.064 0.000 1.036 71 L CA -0.646 54.215 54.840 0.035 0.000 0.807 71 L CB 0.714 42.816 42.059 0.072 0.000 1.231 71 L HN 0.352 nan 8.230 nan 0.000 0.438 72 L N 3.824 125.105 121.223 0.098 0.000 2.329 72 L HA 0.646 4.985 4.340 -0.001 0.000 0.279 72 L C -0.639 176.356 176.870 0.207 0.000 1.014 72 L CA -0.201 54.701 54.840 0.102 0.000 0.814 72 L CB 1.252 43.339 42.059 0.047 0.000 1.257 72 L HN 0.729 nan 8.230 nan 0.000 0.424 73 Y N 2.567 122.872 120.300 0.009 0.000 2.625 73 Y HA 0.656 5.205 4.550 -0.001 0.000 0.338 73 Y C -0.936 174.947 175.900 -0.029 0.000 1.123 73 Y CA -1.116 56.996 58.100 0.020 0.000 1.046 73 Y CB 1.944 40.436 38.460 0.053 0.000 1.299 73 Y HN 0.803 nan 8.280 nan 0.000 0.464 74 N N 0.706 118.993 118.700 -0.689 0.000 2.825 74 N HA 0.787 5.526 4.740 -0.001 0.000 0.253 74 N C -1.479 173.690 175.510 -0.568 0.000 1.426 74 N CA -0.190 52.578 53.050 -0.470 0.000 0.851 74 N CB 1.717 40.041 38.487 -0.272 0.000 1.470 74 N HN 0.964 nan 8.380 nan 0.000 0.517 75 G N -1.279 107.363 108.800 -0.264 0.000 2.677 75 G HA2 0.629 4.589 3.960 -0.001 0.000 0.291 75 G HA3 0.629 4.589 3.960 -0.001 0.000 0.291 75 G C -2.124 172.742 174.900 -0.056 0.000 1.435 75 G CA -0.795 44.253 45.100 -0.088 0.000 0.826 75 G HN 0.953 nan 8.290 nan 0.000 0.491 76 Q N -0.888 118.878 119.800 -0.056 0.000 2.534 76 Q HA 0.518 4.857 4.340 -0.001 0.000 0.290 76 Q C -0.759 175.229 176.000 -0.020 0.000 0.991 76 Q CA -1.208 54.582 55.803 -0.023 0.000 0.783 76 Q CB 1.932 30.637 28.738 -0.056 0.000 1.470 76 Q HN 0.708 nan 8.270 nan 0.000 0.406 77 K N 1.317 121.735 120.400 0.031 0.000 2.336 77 K HA 0.162 4.481 4.320 -0.001 0.000 0.262 77 K C -0.323 176.256 176.600 -0.035 0.000 0.992 77 K CA -0.439 55.864 56.287 0.026 0.000 0.927 77 K CB 0.250 32.803 32.500 0.088 0.000 0.956 77 K HN 0.480 nan 8.250 nan 0.000 0.495 78 N N 1.929 120.594 118.700 -0.058 0.000 2.395 78 N HA -0.021 4.718 4.740 -0.001 0.000 0.246 78 N C -0.166 175.313 175.510 -0.053 0.000 1.246 78 N CA 0.083 53.087 53.050 -0.078 0.000 0.879 78 N CB 0.406 38.843 38.487 -0.085 0.000 1.098 78 N HN 0.419 nan 8.380 nan 0.000 0.444 79 R N 0.963 121.430 120.500 -0.055 0.000 2.694 79 R HA 0.405 4.744 4.340 -0.001 0.000 0.268 79 R C 1.090 177.370 176.300 -0.033 0.000 1.061 79 R CA -0.148 55.930 56.100 -0.037 0.000 1.133 79 R CB -0.561 29.715 30.300 -0.040 0.000 1.020 79 R HN 0.843 nan 8.270 nan 0.000 0.475 80 G N 2.107 110.895 108.800 -0.019 0.000 2.631 80 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.504 80 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.504 80 G C -2.566 172.322 174.900 -0.021 0.000 1.306 80 G CA -1.084 44.005 45.100 -0.019 0.000 0.897 80 G HN 0.452 nan 8.290 nan 0.000 0.520 81 P HA 0.430 nan 4.420 nan 0.000 0.235 81 P C -0.367 176.889 177.300 -0.073 0.000 1.765 81 P CA 0.043 63.126 63.100 -0.029 0.000 1.034 81 P CB 0.697 32.388 31.700 -0.015 0.000 1.984 82 V N 1.195 121.038 119.914 -0.119 0.000 2.735 82 V HA 0.703 4.822 4.120 -0.001 0.000 0.310 82 V C -0.090 175.763 176.094 -0.401 0.000 1.061 82 V CA -1.050 61.138 62.300 -0.188 0.000 0.913 82 V CB 2.030 33.770 31.823 -0.137 0.000 1.005 82 V HN 0.256 nan 8.190 nan 0.000 0.428 83 A N 4.568 127.082 122.820 -0.510 0.000 3.202 83 A HA 0.641 4.960 4.320 -0.001 0.000 0.258 83 A C 0.435 177.595 177.584 -0.706 0.000 1.572 83 A CA 0.300 51.691 52.037 -1.076 0.000 1.241 83 A CB -0.962 17.689 19.000 -0.581 0.000 1.127 83 A HN 1.166 nan 8.150 nan 0.000 0.648 84 T N -2.979 111.290 114.554 -0.476 0.000 2.906 84 T HA 0.769 5.118 4.350 -0.001 0.000 0.295 84 T C 0.421 175.166 174.700 0.075 0.000 1.075 84 T CA -0.094 61.937 62.100 -0.115 0.000 1.005 84 T CB 1.796 70.603 68.868 -0.102 0.000 1.136 84 T HN 0.478 nan 8.240 nan 0.000 0.498 85 G N -0.456 108.409 108.800 0.110 0.000 2.849 85 G HA2 0.631 4.591 3.960 -0.001 0.000 0.174 85 G HA3 0.631 4.591 3.960 -0.001 0.000 0.174 85 G C -1.025 173.952 174.900 0.128 0.000 1.370 85 G CA -0.551 44.643 45.100 0.157 0.000 1.040 85 G HN 1.071 nan 8.290 nan 0.000 0.582 86 V N -0.188 119.837 119.914 0.186 0.000 2.443 86 V HA 0.657 4.776 4.120 -0.001 0.000 0.293 86 V C -1.234 175.072 176.094 0.353 0.000 1.021 86 V CA -0.502 61.965 62.300 0.278 0.000 0.848 86 V CB 1.390 33.399 31.823 0.310 0.000 0.998 86 V HN 0.471 nan 8.190 nan 0.000 0.424 87 V N 6.157 126.208 119.914 0.228 0.000 2.668 87 V HA 1.000 5.119 4.120 -0.001 0.000 0.304 87 V C 0.321 176.174 176.094 -0.402 0.000 1.071 87 V CA 0.286 62.544 62.300 -0.069 0.000 0.894 87 V CB 1.407 33.099 31.823 -0.218 0.000 1.008 87 V HN 1.172 nan 8.190 nan 0.000 0.425 88 G N 2.454 110.640 108.800 -1.023 0.000 2.559 88 G HA2 0.663 4.622 3.960 -0.001 0.000 0.291 88 G HA3 0.663 4.622 3.960 -0.001 0.000 0.291 88 G C -2.110 172.181 174.900 -1.015 0.000 1.424 88 G CA -0.530 43.884 45.100 -1.143 0.000 0.786 88 G HN 0.581 nan 8.290 nan 0.000 0.485 89 V N 0.780 120.406 119.914 -0.480 0.000 2.483 89 V HA 0.465 4.585 4.120 -0.001 0.000 0.297 89 V C -0.217 175.822 176.094 -0.091 0.000 1.027 89 V CA -0.525 61.674 62.300 -0.167 0.000 0.855 89 V CB 1.449 33.285 31.823 0.022 0.000 0.995 89 V HN 0.637 nan 8.190 nan 0.000 0.424 90 I N 3.915 124.498 120.570 0.021 0.000 2.365 90 I HA 0.704 4.873 4.170 -0.001 0.000 0.291 90 I C 0.453 176.586 176.117 0.026 0.000 1.004 90 I CA -0.141 61.169 61.300 0.017 0.000 1.311 90 I CB 1.569 39.624 38.000 0.092 0.000 1.401 90 I HN 0.710 nan 8.210 nan 0.000 0.491 91 A N 6.594 129.383 122.820 -0.052 0.000 2.335 91 A HA 0.701 5.020 4.320 -0.001 0.000 0.304 91 A C -1.493 176.004 177.584 -0.145 0.000 1.118 91 A CA -0.328 51.676 52.037 -0.055 0.000 0.757 91 A CB 0.573 19.521 19.000 -0.086 0.000 1.188 91 A HN 0.579 nan 8.150 nan 0.000 0.460 92 Y N 1.384 121.595 120.300 -0.148 0.000 2.393 92 Y HA 0.483 5.032 4.550 -0.001 0.000 0.341 92 Y C 0.956 176.760 175.900 -0.159 0.000 0.988 92 Y CA -0.203 57.807 58.100 -0.150 0.000 1.078 92 Y CB 2.261 40.594 38.460 -0.213 0.000 1.203 92 Y HN 0.761 nan 8.280 nan 0.000 0.453 93 S N 4.087 119.803 115.700 0.026 0.000 2.565 93 S HA 0.641 5.110 4.470 -0.001 0.000 0.274 93 S C -0.421 174.220 174.600 0.068 0.000 1.309 93 S CA -0.795 57.412 58.200 0.012 0.000 1.043 93 S CB 0.623 63.823 63.200 0.000 0.000 0.939 93 S HN 0.643 nan 8.310 nan 0.000 0.504 94 M N 2.416 122.036 119.600 0.034 0.000 2.598 94 M HA 0.291 4.770 4.480 -0.001 0.000 0.317 94 M C 1.326 177.693 176.300 0.111 0.000 1.201 94 M CA -0.740 54.632 55.300 0.120 0.000 0.971 94 M CB 2.025 34.664 32.600 0.064 0.000 1.657 94 M HN 0.945 nan 8.290 nan 0.000 0.470 95 S N -0.681 115.109 115.700 0.150 0.000 2.507 95 S HA -0.128 4.341 4.470 -0.001 0.000 0.235 95 S C 0.879 175.524 174.600 0.075 0.000 0.988 95 S CA 1.223 59.485 58.200 0.102 0.000 0.944 95 S CB -0.586 62.675 63.200 0.101 0.000 0.762 95 S HN 0.814 nan 8.310 nan 0.000 0.526 96 D N 0.441 120.884 120.400 0.072 0.000 2.340 96 D HA 0.213 4.852 4.640 -0.001 0.000 0.220 96 D C 1.392 177.712 176.300 0.033 0.000 1.039 96 D CA 0.631 54.664 54.000 0.056 0.000 0.866 96 D CB -0.589 40.250 40.800 0.065 0.000 0.913 96 D HN 0.557 nan 8.370 nan 0.000 0.523 97 G N -0.205 108.609 108.800 0.023 0.000 2.176 97 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.232 97 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.232 97 G C 0.166 175.052 174.900 -0.024 0.000 0.986 97 G CA -0.055 45.050 45.100 0.009 0.000 0.643 97 G HN 0.407 nan 8.290 nan 0.000 0.522 98 N N -0.177 118.486 118.700 -0.063 0.000 2.671 98 N HA 0.703 5.442 4.740 -0.001 0.000 0.303 98 N C -0.514 174.934 175.510 -0.104 0.000 1.277 98 N CA 0.109 53.079 53.050 -0.133 0.000 0.933 98 N CB 0.934 39.225 38.487 -0.327 0.000 1.190 98 N HN 0.067 nan 8.380 nan 0.000 0.600 99 T N 0.969 115.458 114.554 -0.107 0.000 2.841 99 T HA 0.372 4.721 4.350 -0.001 0.000 0.285 99 T C -0.601 174.056 174.700 -0.072 0.000 0.991 99 T CA -0.459 61.605 62.100 -0.061 0.000 0.966 99 T CB 1.266 70.130 68.868 -0.006 0.000 0.962 99 T HN 0.200 nan 8.240 nan 0.000 0.438 100 L N 3.856 124.990 121.223 -0.149 0.000 2.264 100 L HA 0.767 5.107 4.340 -0.001 0.000 0.289 100 L C -0.252 176.585 176.870 -0.056 0.000 1.044 100 L CA -0.185 54.538 54.840 -0.195 0.000 0.807 100 L CB 0.268 41.994 42.059 -0.556 0.000 1.192 100 L HN 0.766 nan 8.230 nan 0.000 0.425 101 A N 5.187 128.038 122.820 0.053 0.000 2.331 101 A HA 0.784 5.103 4.320 -0.001 0.000 0.320 101 A C -1.285 176.381 177.584 0.138 0.000 1.138 101 A CA -0.543 51.569 52.037 0.125 0.000 0.790 101 A CB 1.402 20.568 19.000 0.276 0.000 1.206 101 A HN 0.475 nan 8.150 nan 0.000 0.470 102 V N 3.550 123.554 119.914 0.149 0.000 2.444 102 V HA 0.389 4.509 4.120 -0.001 0.000 0.294 102 V C -0.567 175.667 176.094 0.234 0.000 1.022 102 V CA -0.470 61.965 62.300 0.225 0.000 0.850 102 V CB 1.327 33.295 31.823 0.242 0.000 0.992 102 V HN 0.863 nan 8.190 nan 0.000 0.426 103 L N 6.985 128.369 121.223 0.268 0.000 2.312 103 L HA 0.783 5.122 4.340 -0.001 0.000 0.281 103 L C -0.781 176.315 176.870 0.376 0.000 1.070 103 L CA 0.168 55.132 54.840 0.206 0.000 0.805 103 L CB 0.955 43.135 42.059 0.203 0.000 1.174 103 L HN 0.592 nan 8.230 nan 0.000 0.434 104 F N 2.114 122.240 119.950 0.292 0.000 2.556 104 F HA 0.769 5.295 4.527 -0.001 0.000 0.314 104 F C -0.488 175.490 175.800 0.296 0.000 1.106 104 F CA -0.939 57.253 58.000 0.320 0.000 0.911 104 F CB 1.579 40.732 39.000 0.255 0.000 1.190 104 F HN 0.429 nan 8.300 nan 0.000 0.448 105 S N 2.812 118.821 115.700 0.514 0.000 2.779 105 S HA 0.698 5.167 4.470 -0.001 0.000 0.293 105 S C -1.683 173.167 174.600 0.417 0.000 1.150 105 S CA -0.473 57.968 58.200 0.402 0.000 1.057 105 S CB 1.171 64.634 63.200 0.438 0.000 1.021 105 S HN 0.646 nan 8.310 nan 0.000 0.485 106 V N 7.887 128.009 119.914 0.346 0.000 2.305 106 V HA 0.468 4.587 4.120 -0.001 0.000 0.275 106 V C -2.205 173.993 176.094 0.173 0.000 1.020 106 V CA -1.705 60.772 62.300 0.296 0.000 0.811 106 V CB 1.041 33.045 31.823 0.302 0.000 1.031 106 V HN 0.667 nan 8.190 nan 0.000 0.439 107 P HA 0.190 nan 4.420 nan 0.000 0.276 107 P C 0.116 177.336 177.300 -0.133 0.000 1.261 107 P CA -0.173 62.913 63.100 -0.025 0.000 0.800 107 P CB 1.475 33.185 31.700 0.018 0.000 1.066 108 Y N -0.329 119.911 120.300 -0.100 0.000 2.262 108 Y HA 0.050 4.599 4.550 -0.001 0.000 0.295 108 Y C 0.862 176.701 175.900 -0.102 0.000 1.121 108 Y CA 0.974 59.030 58.100 -0.073 0.000 1.144 108 Y CB 0.215 38.684 38.460 0.016 0.000 1.043 108 Y HN 0.202 nan 8.280 nan 0.000 0.528 109 D N -0.253 120.241 120.400 0.156 0.000 2.456 109 D HA 0.036 4.675 4.640 -0.001 0.000 0.219 109 D C -0.320 176.028 176.300 0.080 0.000 1.126 109 D CA -0.155 53.939 54.000 0.156 0.000 0.890 109 D CB 0.111 41.094 40.800 0.305 0.000 1.025 109 D HN 0.254 nan 8.370 nan 0.000 0.511 110 Y N 1.994 122.367 120.300 0.123 0.000 2.583 110 Y HA -0.012 4.538 4.550 -0.001 0.000 0.293 110 Y C 1.892 177.810 175.900 0.031 0.000 1.157 110 Y CA 0.115 58.271 58.100 0.094 0.000 1.315 110 Y CB -0.072 38.407 38.460 0.031 0.000 1.021 110 Y HN 0.370 nan 8.280 nan 0.000 0.536 111 N N -1.160 117.613 118.700 0.122 0.000 2.166 111 N HA -0.191 4.548 4.740 -0.001 0.000 0.186 111 N C 1.134 176.505 175.510 -0.231 0.000 1.019 111 N CA 1.558 54.573 53.050 -0.059 0.000 0.856 111 N CB -0.458 37.989 38.487 -0.067 0.000 0.993 111 N HN 0.447 nan 8.380 nan 0.000 0.426 112 W N -1.101 120.074 121.300 -0.208 0.000 2.735 112 W HA 0.231 4.891 4.660 -0.001 0.000 0.264 112 W C 0.049 176.363 176.519 -0.342 0.000 1.233 112 W CA -0.165 56.924 57.345 -0.427 0.000 1.408 112 W CB 0.154 29.071 29.460 -0.905 0.000 1.038 112 W HN -0.124 nan 8.180 nan 0.000 0.603 113 Y N -0.522 119.999 120.300 0.369 0.000 2.659 113 Y HA 0.676 5.225 4.550 -0.001 0.000 0.333 113 Y C 0.435 176.543 175.900 0.347 0.000 1.064 113 Y CA -2.134 56.178 58.100 0.353 0.000 1.141 113 Y CB 1.097 39.729 38.460 0.286 0.000 1.316 113 Y HN -0.492 nan 8.280 nan 0.000 0.509 114 S N -0.268 115.792 115.700 0.600 0.000 2.661 114 S HA 0.373 4.842 4.470 -0.001 0.000 0.285 114 S C -1.312 173.447 174.600 0.264 0.000 1.138 114 S CA -1.106 57.307 58.200 0.356 0.000 0.855 114 S CB 1.296 64.493 63.200 -0.005 0.000 1.136 114 S HN 0.506 nan 8.310 nan 0.000 0.484 115 N N 0.592 119.383 118.700 0.151 0.000 2.492 115 N HA 0.352 5.091 4.740 -0.001 0.000 0.262 115 N C -1.444 173.967 175.510 -0.166 0.000 1.202 115 N CA 0.442 53.578 53.050 0.145 0.000 0.926 115 N CB 0.080 38.666 38.487 0.164 0.000 1.078 115 N HN 0.485 nan 8.380 nan 0.000 0.454 116 W N 1.910 123.400 121.300 0.316 0.000 3.107 116 W HA 0.569 5.228 4.660 -0.001 0.000 0.331 116 W C -0.569 176.191 176.519 0.402 0.000 1.204 116 W CA -0.813 56.681 57.345 0.250 0.000 1.184 116 W CB 1.019 30.558 29.460 0.133 0.000 1.421 116 W HN 0.369 nan 8.180 nan 0.000 0.544 117 W N 1.712 123.271 121.300 0.431 0.000 3.062 117 W HA 0.724 5.384 4.660 -0.000 0.000 0.336 117 W C -1.710 175.010 176.519 0.335 0.000 1.224 117 W CA -1.025 56.540 57.345 0.366 0.000 1.159 117 W CB 1.607 31.263 29.460 0.327 0.000 1.454 117 W HN 0.395 nan 8.180 nan 0.000 0.569 118 N N 0.018 118.989 118.700 0.452 0.000 2.598 118 N HA 0.573 5.312 4.740 -0.001 0.000 0.263 118 N C -2.256 173.487 175.510 0.388 0.000 1.254 118 N CA -0.441 52.723 53.050 0.190 0.000 0.863 118 N CB 2.634 41.122 38.487 0.001 0.000 1.586 118 N HN 0.331 nan 8.380 nan 0.000 0.491 119 V N 1.811 121.919 119.914 0.323 0.000 2.638 119 V HA 0.660 4.779 4.120 -0.001 0.000 0.306 119 V C -0.245 175.940 176.094 0.152 0.000 1.052 119 V CA -0.715 61.760 62.300 0.291 0.000 0.885 119 V CB 1.914 33.972 31.823 0.391 0.000 0.999 119 V HN 0.688 nan 8.190 nan 0.000 0.424 120 R N 2.729 123.280 120.500 0.085 0.000 2.668 120 R HA 0.785 5.124 4.340 -0.001 0.000 0.272 120 R C -2.097 174.166 176.300 -0.061 0.000 1.019 120 R CA -0.495 55.587 56.100 -0.030 0.000 0.894 120 R CB 2.531 32.735 30.300 -0.160 0.000 1.228 120 R HN 0.501 nan 8.270 nan 0.000 0.460 121 V N 4.108 123.963 119.914 -0.099 0.000 2.394 121 V HA 0.403 4.522 4.120 -0.001 0.000 0.282 121 V C -0.957 174.993 176.094 -0.241 0.000 1.031 121 V CA -0.428 61.789 62.300 -0.138 0.000 0.881 121 V CB 1.192 32.929 31.823 -0.143 0.000 0.982 121 V HN 0.605 nan 8.190 nan 0.000 0.451 122 Y N 2.914 123.129 120.300 -0.141 0.000 2.387 122 Y HA 0.409 4.958 4.550 -0.001 0.000 0.336 122 Y C 0.522 176.314 175.900 -0.180 0.000 1.067 122 Y CA -0.621 57.421 58.100 -0.098 0.000 1.114 122 Y CB 1.462 39.883 38.460 -0.064 0.000 1.208 122 Y HN 0.503 nan 8.280 nan 0.000 0.458 123 K N 2.372 122.812 120.400 0.066 0.000 2.401 123 K HA 0.406 4.725 4.320 -0.001 0.000 0.278 123 K C 0.501 177.119 176.600 0.030 0.000 1.018 123 K CA 0.907 57.206 56.287 0.020 0.000 0.981 123 K CB -0.032 32.548 32.500 0.133 0.000 0.933 123 K HN 0.966 nan 8.250 nan 0.000 0.477 124 G N 2.489 111.284 108.800 -0.008 0.000 2.782 124 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.228 124 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.228 124 G C -1.105 173.784 174.900 -0.019 0.000 1.372 124 G CA -0.603 44.495 45.100 -0.004 0.000 0.862 124 G HN 0.651 nan 8.290 nan 0.000 0.547 125 Q N 0.483 120.270 119.800 -0.022 0.000 2.390 125 Q HA 0.407 4.746 4.340 -0.001 0.000 0.249 125 Q C -0.181 175.783 176.000 -0.059 0.000 0.996 125 Q CA -0.002 55.779 55.803 -0.036 0.000 0.899 125 Q CB 0.922 29.645 28.738 -0.025 0.000 1.216 125 Q HN 0.396 nan 8.270 nan 0.000 0.465 126 K N 3.329 123.676 120.400 -0.089 0.000 2.425 126 K HA 0.365 4.684 4.320 -0.001 0.000 0.259 126 K C -0.436 176.068 176.600 -0.158 0.000 0.978 126 K CA -0.608 55.589 56.287 -0.150 0.000 0.883 126 K CB 1.895 34.237 32.500 -0.264 0.000 1.110 126 K HN 0.326 nan 8.250 nan 0.000 0.436 127 R N 0.991 121.412 120.500 -0.133 0.000 2.643 127 R HA 0.156 4.495 4.340 -0.001 0.000 0.270 127 R C 0.209 176.419 176.300 -0.150 0.000 1.061 127 R CA -0.286 55.742 56.100 -0.119 0.000 1.107 127 R CB 0.492 30.740 30.300 -0.087 0.000 0.999 127 R HN 0.604 nan 8.270 nan 0.000 0.460 128 A N 2.536 125.287 122.820 -0.115 0.000 2.488 128 A HA 0.173 4.492 4.320 -0.001 0.000 0.249 128 A C -0.273 177.213 177.584 -0.163 0.000 1.083 128 A CA -0.118 51.855 52.037 -0.107 0.000 0.768 128 A CB 0.047 19.032 19.000 -0.025 0.000 1.017 128 A HN 0.810 nan 8.150 nan 0.000 0.496 129 D N 0.301 120.505 120.400 -0.327 0.000 2.759 129 D HA 0.259 4.898 4.640 -0.001 0.000 0.321 129 D C 0.608 176.343 176.300 -0.942 0.000 1.267 129 D CA -0.463 53.109 54.000 -0.712 0.000 0.933 129 D CB 0.132 40.685 40.800 -0.411 0.000 1.431 129 D HN 0.244 nan 8.370 nan 0.000 0.504 130 Q N 0.180 119.359 119.800 -1.035 0.000 2.061 130 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 130 Q C 2.067 178.015 176.000 -0.087 0.000 0.984 130 Q CA 2.485 58.015 55.803 -0.456 0.000 0.846 130 Q CB -0.126 28.503 28.738 -0.182 0.000 0.902 130 Q HN 0.529 nan 8.270 nan 0.000 0.421 131 R N -0.577 119.845 120.500 -0.130 0.000 2.083 131 R HA -0.168 4.171 4.340 -0.001 0.000 0.237 131 R C 2.366 178.651 176.300 -0.025 0.000 1.137 131 R CA 1.823 57.893 56.100 -0.050 0.000 0.951 131 R CB -0.385 29.869 30.300 -0.076 0.000 0.851 131 R HN 0.514 nan 8.270 nan 0.000 0.434 132 M N -0.204 119.341 119.600 -0.093 0.000 2.117 132 M HA -0.220 4.259 4.480 -0.001 0.000 0.262 132 M C 1.997 178.328 176.300 0.051 0.000 1.065 132 M CA 1.748 57.010 55.300 -0.064 0.000 1.114 132 M CB -0.317 32.172 32.600 -0.184 0.000 1.361 132 M HN 0.304 nan 8.290 nan 0.000 0.408 133 Y N 1.342 121.620 120.300 -0.037 0.000 2.128 133 Y HA -0.269 4.281 4.550 -0.001 0.000 0.284 133 Y C 1.815 177.760 175.900 0.074 0.000 1.154 133 Y CA 2.401 60.517 58.100 0.026 0.000 1.149 133 Y CB -0.621 37.888 38.460 0.082 0.000 0.976 133 Y HN 0.378 nan 8.280 nan 0.000 0.505 134 E N 0.135 120.245 120.200 -0.150 0.000 2.085 134 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 134 E C 2.081 178.659 176.600 -0.037 0.000 0.994 134 E CA 1.663 58.005 56.400 -0.096 0.000 0.801 134 E CB -0.187 29.559 29.700 0.075 0.000 0.743 134 E HN 0.666 nan 8.360 nan 0.000 0.453 135 E N 0.628 120.878 120.200 0.083 0.000 2.031 135 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 135 E C 2.196 178.821 176.600 0.040 0.000 0.994 135 E CA 0.924 57.437 56.400 0.189 0.000 0.800 135 E CB -0.088 29.741 29.700 0.215 0.000 0.752 135 E HN 0.230 nan 8.360 nan 0.000 0.447 136 L N -0.410 120.812 121.223 -0.003 0.000 2.141 136 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 136 L C 2.372 179.130 176.870 -0.186 0.000 1.094 136 L CA 0.928 55.740 54.840 -0.046 0.000 0.763 136 L CB -0.230 41.855 42.059 0.044 0.000 0.908 136 L HN 0.198 nan 8.230 nan 0.000 0.437 137 Y N -1.240 118.767 120.300 -0.489 0.000 2.343 137 Y HA -0.126 4.423 4.550 -0.001 0.000 0.294 137 Y C 2.081 177.474 175.900 -0.845 0.000 1.122 137 Y CA 1.200 58.857 58.100 -0.739 0.000 1.173 137 Y CB 0.059 37.860 38.460 -1.099 0.000 1.077 137 Y HN -0.018 nan 8.280 nan 0.000 0.542 138 Y N -1.932 118.055 120.300 -0.522 0.000 2.479 138 Y HA 0.061 4.610 4.550 -0.001 0.000 0.283 138 Y C 1.816 177.363 175.900 -0.587 0.000 1.109 138 Y CA 1.499 59.209 58.100 -0.649 0.000 1.239 138 Y CB -0.130 37.874 38.460 -0.760 0.000 1.108 138 Y HN 0.181 nan 8.280 nan 0.000 0.548 139 H N -1.997 117.025 119.070 -0.080 0.000 2.729 139 H HA 0.258 4.813 4.556 -0.001 0.000 0.263 139 H C 0.905 176.150 175.328 -0.138 0.000 0.961 139 H CA 0.020 56.016 56.048 -0.088 0.000 1.217 139 H CB 0.644 30.380 29.762 -0.043 0.000 1.447 139 H HN -0.201 nan 8.280 nan 0.000 0.496 140 R N 0.936 121.379 120.500 -0.096 0.000 2.696 140 R HA 0.212 4.551 4.340 -0.001 0.000 0.355 140 R C -0.223 175.922 176.300 -0.259 0.000 1.138 140 R CA -0.283 55.733 56.100 -0.140 0.000 1.059 140 R CB -0.229 30.007 30.300 -0.107 0.000 1.380 140 R HN 0.099 nan 8.270 nan 0.000 0.578 141 S N 1.798 117.315 115.700 -0.305 0.000 3.436 141 S HA -0.106 4.363 4.470 -0.001 0.000 0.393 141 S C -2.046 172.215 174.600 -0.565 0.000 0.914 141 S CA 0.130 58.095 58.200 -0.391 0.000 1.317 141 S CB -0.939 62.064 63.200 -0.328 0.000 0.920 141 S HN 0.335 nan 8.310 nan 0.000 0.564 142 P HA 0.285 nan 4.420 nan 0.000 0.270 142 P C 0.010 177.016 177.300 -0.490 0.000 1.223 142 P CA -0.253 62.539 63.100 -0.512 0.000 0.785 142 P CB 0.367 31.855 31.700 -0.354 0.000 0.923 143 F N 0.160 119.817 119.950 -0.488 0.000 2.379 143 F HA 0.383 4.910 4.527 -0.001 0.000 0.332 143 F C 1.737 177.311 175.800 -0.378 0.000 1.096 143 F CA -0.391 57.218 58.000 -0.652 0.000 1.105 143 F CB 0.567 38.782 39.000 -1.309 0.000 1.189 143 F HN 0.163 nan 8.300 nan 0.000 0.515 144 R N 0.659 121.019 120.500 -0.234 0.000 2.441 144 R HA 0.378 4.717 4.340 -0.001 0.000 0.284 144 R C 0.365 176.585 176.300 -0.133 0.000 1.070 144 R CA -0.340 55.421 56.100 -0.566 0.000 1.047 144 R CB 0.706 30.581 30.300 -0.709 0.000 1.016 144 R HN 0.905 nan 8.270 nan 0.000 0.477 145 G N 3.147 111.871 108.800 -0.126 0.000 2.778 145 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.287 145 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.287 145 G C -0.231 174.594 174.900 -0.125 0.000 0.747 145 G CA -0.311 44.796 45.100 0.011 0.000 1.961 145 G HN 0.783 nan 8.290 nan 0.000 0.539 146 D N 0.394 120.718 120.400 -0.127 0.000 2.571 146 D HA 0.005 4.645 4.640 -0.001 0.000 0.239 146 D C 0.703 176.882 176.300 -0.201 0.000 1.267 146 D CA -1.000 52.919 54.000 -0.134 0.000 0.823 146 D CB -0.675 40.092 40.800 -0.055 0.000 1.056 146 D HN 0.314 nan 8.370 nan 0.000 0.494 147 N N -0.158 118.299 118.700 -0.405 0.000 2.725 147 N HA -0.113 4.627 4.740 -0.001 0.000 0.249 147 N C 0.034 175.244 175.510 -0.499 0.000 1.103 147 N CA 1.194 53.935 53.050 -0.514 0.000 0.707 147 N CB -1.049 37.394 38.487 -0.075 0.000 1.043 147 N HN 0.549 nan 8.380 nan 0.000 0.553 148 G N -0.866 107.521 108.800 -0.689 0.000 2.519 148 G HA2 0.523 4.482 3.960 -0.001 0.000 0.307 148 G HA3 0.523 4.482 3.960 -0.001 0.000 0.307 148 G C -0.891 173.642 174.900 -0.612 0.000 1.266 148 G CA -0.689 44.150 45.100 -0.435 0.000 0.970 148 G HN 0.207 nan 8.290 nan 0.000 0.481 149 W N 0.908 122.092 121.300 -0.192 0.000 2.272 149 W HA 0.471 5.130 4.660 -0.002 0.000 0.318 149 W C 0.278 176.513 176.519 -0.474 0.000 1.255 149 W CA 0.034 57.311 57.345 -0.114 0.000 1.200 149 W CB 0.874 30.363 29.460 0.048 0.000 1.170 149 W HN 0.291 nan 8.180 nan 0.000 0.549 150 H N 1.697 120.924 119.070 0.262 0.000 2.679 150 H HA 0.442 4.998 4.556 -0.001 0.000 0.360 150 H C -0.779 174.513 175.328 -0.060 0.000 1.105 150 H CA -0.760 55.229 56.048 -0.099 0.000 1.196 150 H CB 2.054 31.327 29.762 -0.816 0.000 1.636 150 H HN 0.177 nan 8.280 nan 0.000 0.531 151 S N 2.148 117.909 115.700 0.101 0.000 2.536 151 S HA 0.633 5.102 4.470 -0.001 0.000 0.298 151 S C -0.218 174.504 174.600 0.203 0.000 1.083 151 S CA -0.883 57.411 58.200 0.157 0.000 0.995 151 S CB 2.504 65.787 63.200 0.138 0.000 1.058 151 S HN 0.639 nan 8.310 nan 0.000 0.488 152 R N 0.986 121.634 120.500 0.247 0.000 2.536 152 R HA 0.473 4.812 4.340 -0.001 0.000 0.269 152 R C -0.250 176.170 176.300 0.200 0.000 1.113 152 R CA -0.594 55.663 56.100 0.262 0.000 0.948 152 R CB 0.919 31.463 30.300 0.408 0.000 1.237 152 R HN 0.833 nan 8.270 nan 0.000 0.441 153 G N 3.001 111.888 108.800 0.145 0.000 2.432 153 G HA2 0.219 4.179 3.960 -0.001 0.000 0.239 153 G HA3 0.219 4.179 3.960 -0.001 0.000 0.239 153 G C 0.457 175.427 174.900 0.117 0.000 1.291 153 G CA -0.458 44.711 45.100 0.116 0.000 0.863 153 G HN 0.570 nan 8.290 nan 0.000 0.560 154 L N 1.900 123.201 121.223 0.129 0.000 2.693 154 L HA 0.313 4.652 4.340 -0.001 0.000 0.235 154 L C 1.599 178.567 176.870 0.163 0.000 1.127 154 L CA 0.494 55.419 54.840 0.142 0.000 0.914 154 L CB -0.577 41.582 42.059 0.167 0.000 1.193 154 L HN 1.003 nan 8.230 nan 0.000 0.502 155 G N -0.637 108.216 108.800 0.088 0.000 2.796 155 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.226 155 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.226 155 G C -0.084 174.883 174.900 0.112 0.000 1.381 155 G CA -0.106 44.974 45.100 -0.032 0.000 0.867 155 G HN 0.272 nan 8.290 nan 0.000 0.552 156 Y N -1.615 118.699 120.300 0.024 0.000 4.079 156 Y HA -0.117 4.432 4.550 -0.001 0.000 0.223 156 Y C 2.399 178.326 175.900 0.045 0.000 1.155 156 Y CA 2.282 60.402 58.100 0.033 0.000 1.805 156 Y CB -1.666 36.814 38.460 0.034 0.000 1.571 156 Y HN 2.713 nan 8.280 nan 0.000 0.654 157 G N -0.935 107.936 108.800 0.119 0.000 2.148 157 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.254 157 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.254 157 G C -0.047 174.927 174.900 0.123 0.000 0.981 157 G CA 0.315 45.476 45.100 0.101 0.000 0.670 157 G HN 0.503 nan 8.290 nan 0.000 0.528 158 L N -0.514 120.802 121.223 0.155 0.000 2.303 158 L HA 0.824 5.163 4.340 -0.001 0.000 0.266 158 L C 0.372 177.335 176.870 0.155 0.000 1.011 158 L CA -1.094 53.845 54.840 0.166 0.000 0.818 158 L CB 2.127 44.303 42.059 0.194 0.000 1.326 158 L HN 0.361 nan 8.230 nan 0.000 0.435 159 K N -0.338 120.161 120.400 0.165 0.000 2.512 159 K HA 0.746 5.066 4.320 -0.001 0.000 0.263 159 K C -1.253 175.472 176.600 0.208 0.000 0.966 159 K CA -0.720 55.669 56.287 0.170 0.000 0.851 159 K CB 2.162 34.747 32.500 0.142 0.000 1.395 159 K HN 0.563 nan 8.250 nan 0.000 0.440 160 S N 0.790 116.633 115.700 0.239 0.000 2.532 160 S HA 0.596 5.065 4.470 -0.001 0.000 0.301 160 S C -0.754 174.033 174.600 0.312 0.000 1.083 160 S CA -0.966 57.413 58.200 0.298 0.000 1.025 160 S CB 1.674 65.091 63.200 0.362 0.000 1.056 160 S HN 0.792 nan 8.310 nan 0.000 0.494 161 R N 0.675 121.382 120.500 0.346 0.000 2.574 161 R HA 0.670 5.009 4.340 -0.001 0.000 0.288 161 R C -0.652 175.943 176.300 0.491 0.000 1.004 161 R CA -0.422 55.908 56.100 0.383 0.000 0.895 161 R CB 1.548 31.998 30.300 0.251 0.000 1.191 161 R HN 1.027 nan 8.270 nan 0.000 0.444 162 G N 2.399 111.507 108.800 0.513 0.000 2.690 162 G HA2 0.594 4.553 3.960 -0.001 0.000 0.293 162 G HA3 0.594 4.553 3.960 -0.001 0.000 0.293 162 G C -2.245 172.564 174.900 -0.152 0.000 1.399 162 G CA -0.516 44.579 45.100 -0.009 0.000 0.890 162 G HN 0.412 nan 8.290 nan 0.000 0.485 163 F N 0.874 120.333 119.950 -0.818 0.000 2.569 163 F HA 0.833 5.360 4.527 -0.001 0.000 0.312 163 F C -0.595 174.812 175.800 -0.655 0.000 1.109 163 F CA -1.151 56.297 58.000 -0.920 0.000 0.919 163 F CB 2.450 40.368 39.000 -1.803 0.000 1.211 163 F HN 0.522 nan 8.300 nan 0.000 0.446 164 M N 6.899 126.074 119.600 -0.708 0.000 2.322 164 M HA 0.313 4.792 4.480 -0.001 0.000 0.286 164 M C -1.437 174.657 176.300 -0.342 0.000 1.111 164 M CA -0.676 54.434 55.300 -0.317 0.000 0.941 164 M CB 1.461 33.977 32.600 -0.141 0.000 1.671 164 M HN 0.778 nan 8.290 nan 0.000 0.470 165 N N 2.073 120.736 118.700 -0.062 0.000 2.322 165 N HA 0.207 4.946 4.740 -0.001 0.000 0.270 165 N C 0.158 175.645 175.510 -0.038 0.000 1.286 165 N CA 0.148 53.181 53.050 -0.028 0.000 0.948 165 N CB 0.540 39.088 38.487 0.102 0.000 1.164 165 N HN 0.700 nan 8.380 nan 0.000 0.551 166 S N -2.867 112.795 115.700 -0.063 0.000 2.539 166 S HA 0.109 4.578 4.470 -0.001 0.000 0.221 166 S C 0.730 175.216 174.600 -0.190 0.000 0.987 166 S CA -0.204 57.930 58.200 -0.109 0.000 0.929 166 S CB -0.577 62.533 63.200 -0.151 0.000 0.832 166 S HN 0.805 nan 8.310 nan 0.000 0.492 167 S N 0.380 116.001 115.700 -0.132 0.000 2.738 167 S HA 0.681 5.150 4.470 -0.001 0.000 0.284 167 S C 1.286 175.900 174.600 0.023 0.000 1.146 167 S CA -0.094 57.981 58.200 -0.208 0.000 0.997 167 S CB 0.731 63.844 63.200 -0.144 0.000 1.081 167 S HN 0.271 nan 8.310 nan 0.000 0.553 168 G N -1.067 107.769 108.800 0.061 0.000 2.650 168 G HA2 0.086 4.046 3.960 -0.001 0.000 0.214 168 G HA3 0.086 4.046 3.960 -0.001 0.000 0.214 168 G C 0.332 175.383 174.900 0.252 0.000 1.136 168 G CA 0.045 45.302 45.100 0.262 0.000 0.789 168 G HN 0.863 nan 8.290 nan 0.000 0.536 169 H N 0.564 119.691 119.070 0.095 0.000 2.746 169 H HA 0.552 5.107 4.556 -0.001 0.000 0.269 169 H C 0.061 175.431 175.328 0.070 0.000 1.248 169 H CA -0.770 55.319 56.048 0.069 0.000 1.258 169 H CB 0.999 30.788 29.762 0.046 0.000 1.441 169 H HN 0.239 nan 8.280 nan 0.000 0.508 170 A N 4.096 127.032 122.820 0.193 0.000 2.303 170 A HA 0.569 4.888 4.320 -0.001 0.000 0.317 170 A C -0.226 177.413 177.584 0.092 0.000 1.149 170 A CA -0.571 51.553 52.037 0.144 0.000 0.822 170 A CB 0.682 19.780 19.000 0.164 0.000 1.131 170 A HN 0.652 nan 8.150 nan 0.000 0.493 171 I N 1.992 122.619 120.570 0.095 0.000 2.436 171 I HA 0.321 4.490 4.170 -0.001 0.000 0.289 171 I C -1.238 174.903 176.117 0.040 0.000 1.010 171 I CA -0.623 60.716 61.300 0.065 0.000 1.098 171 I CB 1.897 39.970 38.000 0.121 0.000 1.266 171 I HN 0.537 nan 8.210 nan 0.000 0.434 172 L N 7.302 128.513 121.223 -0.020 0.000 2.342 172 L HA 0.466 4.805 4.340 -0.001 0.000 0.276 172 L C -0.574 176.225 176.870 -0.119 0.000 0.997 172 L CA -0.018 54.754 54.840 -0.113 0.000 0.838 172 L CB 1.412 43.420 42.059 -0.084 0.000 1.224 172 L HN 0.580 nan 8.230 nan 0.000 0.416 173 E N 5.590 125.700 120.200 -0.149 0.000 2.145 173 E HA 0.561 4.910 4.350 -0.001 0.000 0.270 173 E C -1.402 175.144 176.600 -0.090 0.000 0.906 173 E CA -0.486 55.866 56.400 -0.079 0.000 0.761 173 E CB 1.070 30.799 29.700 0.047 0.000 1.116 173 E HN 0.702 nan 8.360 nan 0.000 0.408 174 I N 3.921 124.419 120.570 -0.121 0.000 2.545 174 I HA 0.324 4.493 4.170 -0.001 0.000 0.292 174 I C -0.585 175.440 176.117 -0.152 0.000 1.040 174 I CA -0.865 60.412 61.300 -0.039 0.000 1.068 174 I CB 1.842 39.840 38.000 -0.003 0.000 1.251 174 I HN 0.502 nan 8.210 nan 0.000 0.424 175 H N 5.272 124.459 119.070 0.196 0.000 2.727 175 H HA 0.408 4.963 4.556 -0.002 0.000 0.330 175 H C -1.131 174.315 175.328 0.197 0.000 0.986 175 H CA -0.597 55.551 56.048 0.167 0.000 1.251 175 H CB 2.367 32.197 29.762 0.113 0.000 1.493 175 H HN 0.180 nan 8.280 nan 0.000 0.515 176 V N 4.229 124.329 119.914 0.311 0.000 2.370 176 V HA 0.271 4.390 4.120 -0.001 0.000 0.279 176 V C 0.612 176.872 176.094 0.277 0.000 1.029 176 V CA -0.428 62.067 62.300 0.325 0.000 0.870 176 V CB 1.363 33.458 31.823 0.452 0.000 0.984 176 V HN 0.910 nan 8.190 nan 0.000 0.451 177 T N 2.015 116.706 114.554 0.229 0.000 2.858 177 T HA 0.596 4.946 4.350 -0.001 0.000 0.285 177 T C -0.486 174.316 174.700 0.169 0.000 1.052 177 T CA -1.116 61.094 62.100 0.184 0.000 1.009 177 T CB 1.686 70.635 68.868 0.135 0.000 1.241 177 T HN 0.416 nan 8.240 nan 0.000 0.542 178 K N 0.721 121.203 120.400 0.138 0.000 2.298 178 K HA 0.613 4.932 4.320 -0.001 0.000 0.280 178 K C 0.582 177.238 176.600 0.093 0.000 1.032 178 K CA -0.635 55.719 56.287 0.112 0.000 0.958 178 K CB 1.009 33.558 32.500 0.083 0.000 0.978 178 K HN 0.783 nan 8.250 nan 0.000 0.472 179 A N 0.000 122.874 122.820 0.090 0.000 2.254 179 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 179 A CA 0.000 52.082 52.037 0.075 0.000 0.836 179 A CB 0.000 19.043 19.000 0.072 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486