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 1vpx_1_J DATA FIRST_RESID -1 DATA SEQUENCE HHMKIFLDTA NLEEIKKGVE WGIVDGVTTN PTLISKEGAE FKQRVKEICD DATA SEQUENCE LVKGPVSAEV VSLDYEGMVR EARELAQISE YVVIKIPMTP DGIKAVKTLS DATA SEQUENCE AEGIKTNVTL VFSPAQAILA AKAGATYVSP FVGRMDDLSN DGMRMLGEIV DATA SEQUENCE EIYNNYGFET EIIAASIRHP MHVVEAALMG VDIVTMPFAV LEKLFKHPMT DATA SEQUENCE DLGIERFMED WKK 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.426 175.328 0.163 0.000 0.993 -1 H CA 0.000 56.122 56.048 0.123 0.000 1.023 -1 H CB 0.000 29.823 29.762 0.102 0.000 1.292 0 H N 2.157 121.283 119.070 0.094 0.000 3.092 0 H HA 0.011 4.567 4.556 -0.001 0.000 0.332 0 H C 0.751 176.099 175.328 0.032 0.000 1.029 0 H CA 0.395 56.476 56.048 0.055 0.000 1.376 0 H CB 1.291 31.078 29.762 0.041 0.000 1.329 0 H HN 0.104 nan 8.280 nan 0.000 0.598 1 M N 3.250 122.896 119.600 0.076 0.000 2.219 1 M HA 0.051 4.531 4.480 -0.001 0.000 0.353 1 M C -0.456 175.864 176.300 0.033 0.000 1.304 1 M CA 0.293 55.608 55.300 0.024 0.000 1.115 1 M CB 0.121 32.706 32.600 -0.024 0.000 1.664 1 M HN 0.453 nan 8.290 nan 0.000 0.459 2 K N 5.480 125.864 120.400 -0.027 0.000 2.130 2 K HA 0.548 4.868 4.320 -0.001 0.000 0.268 2 K C -1.052 175.457 176.600 -0.150 0.000 0.983 2 K CA -0.457 55.794 56.287 -0.059 0.000 0.893 2 K CB 1.543 33.986 32.500 -0.094 0.000 1.066 2 K HN 0.670 nan 8.250 nan 0.000 0.450 3 I N 3.877 124.435 120.570 -0.019 0.000 2.355 3 I HA 0.272 4.441 4.170 -0.001 0.000 0.288 3 I C -0.752 175.511 176.117 0.242 0.000 0.999 3 I CA -0.722 60.592 61.300 0.023 0.000 1.163 3 I CB 0.600 38.646 38.000 0.078 0.000 1.316 3 I HN 0.314 nan 8.210 nan 0.000 0.454 4 F N 5.879 125.837 119.950 0.013 0.000 2.440 4 F HA 0.538 5.065 4.527 -0.001 0.000 0.328 4 F C 0.176 175.992 175.800 0.027 0.000 1.070 4 F CA -1.372 56.629 58.000 0.003 0.000 1.011 4 F CB 0.979 39.952 39.000 -0.044 0.000 1.226 4 F HN 0.143 nan 8.300 nan 0.000 0.491 5 L N 1.639 122.998 121.223 0.226 0.000 2.309 5 L HA 0.299 4.638 4.340 -0.001 0.000 0.282 5 L C -0.108 176.829 176.870 0.112 0.000 1.036 5 L CA -0.606 54.335 54.840 0.168 0.000 0.806 5 L CB 1.181 43.342 42.059 0.171 0.000 1.220 5 L HN 0.432 nan 8.230 nan 0.000 0.429 6 D N 3.072 123.531 120.400 0.098 0.000 2.483 6 D HA 0.217 4.857 4.640 -0.001 0.000 0.220 6 D C -0.521 175.818 176.300 0.064 0.000 1.173 6 D CA 0.294 54.331 54.000 0.062 0.000 0.964 6 D CB 0.439 41.261 40.800 0.037 0.000 1.046 6 D HN 0.655 nan 8.370 nan 0.000 0.517 7 T N -2.172 112.409 114.554 0.045 0.000 2.749 7 T HA 0.576 4.926 4.350 -0.001 0.000 0.310 7 T C 0.007 174.711 174.700 0.008 0.000 1.496 7 T CA -0.827 61.289 62.100 0.027 0.000 1.006 7 T CB 1.531 70.408 68.868 0.016 0.000 1.457 7 T HN -0.064 nan 8.240 nan 0.000 0.497 8 A N 0.451 123.269 122.820 -0.004 0.000 2.545 8 A HA 0.416 4.736 4.320 -0.001 0.000 0.263 8 A C 0.567 178.128 177.584 -0.038 0.000 1.202 8 A CA -0.313 51.718 52.037 -0.010 0.000 0.959 8 A CB -0.214 18.795 19.000 0.014 0.000 1.124 8 A HN 0.714 nan 8.150 nan 0.000 0.543 9 N N 1.077 119.738 118.700 -0.065 0.000 2.411 9 N HA 0.298 5.038 4.740 -0.001 0.000 0.259 9 N C 0.585 176.014 175.510 -0.135 0.000 1.103 9 N CA -0.185 52.802 53.050 -0.105 0.000 0.954 9 N CB 0.876 39.278 38.487 -0.142 0.000 1.085 9 N HN 0.187 nan 8.380 nan 0.000 0.485 10 L N 3.277 124.430 121.223 -0.117 0.000 2.240 10 L HA 0.070 4.410 4.340 -0.001 0.000 0.211 10 L C 1.837 178.615 176.870 -0.154 0.000 1.106 10 L CA 0.875 55.645 54.840 -0.117 0.000 0.793 10 L CB -0.208 41.799 42.059 -0.087 0.000 0.927 10 L HN 0.440 nan 8.230 nan 0.000 0.446 11 E N 0.581 120.673 120.200 -0.181 0.000 2.047 11 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 11 E C 2.178 178.585 176.600 -0.322 0.000 0.987 11 E CA 1.358 57.629 56.400 -0.215 0.000 0.799 11 E CB -0.197 29.386 29.700 -0.195 0.000 0.752 11 E HN 0.632 nan 8.360 nan 0.000 0.449 12 E N 0.527 120.451 120.200 -0.461 0.000 2.153 12 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 12 E C 2.034 178.437 176.600 -0.329 0.000 0.988 12 E CA 1.106 57.040 56.400 -0.777 0.000 0.811 12 E CB -0.374 28.463 29.700 -1.438 0.000 0.746 12 E HN 0.303 nan 8.360 nan 0.000 0.466 13 I N 1.729 122.177 120.570 -0.203 0.000 2.353 13 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 13 I C 2.993 179.037 176.117 -0.122 0.000 1.119 13 I CA 1.622 62.863 61.300 -0.099 0.000 1.417 13 I CB -0.556 37.392 38.000 -0.087 0.000 1.078 13 I HN 0.165 nan 8.210 nan 0.000 0.421 14 K N 1.259 121.560 120.400 -0.166 0.000 2.026 14 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 14 K C 2.106 178.554 176.600 -0.254 0.000 1.048 14 K CA 1.936 58.120 56.287 -0.172 0.000 0.929 14 K CB -0.784 nan 32.500 nan 0.000 0.713 14 K HN 0.154 nan 8.250 nan 0.000 0.439 15 K N -0.089 120.094 120.400 -0.362 0.000 2.063 15 K HA -0.038 4.282 4.320 -0.001 0.000 0.208 15 K C 2.411 178.490 176.600 -0.868 0.000 1.048 15 K CA 1.645 57.501 56.287 -0.718 0.000 0.928 15 K CB -0.878 31.231 32.500 -0.652 0.000 0.713 15 K HN 0.437 nan 8.250 nan 0.000 0.442 16 G N -0.534 108.097 108.800 -0.281 0.000 2.440 16 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 16 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 16 G C 1.471 176.442 174.900 0.119 0.000 1.154 16 G CA 1.107 46.278 45.100 0.119 0.000 0.767 16 G HN 0.208 nan 8.290 nan 0.000 0.552 17 V N 0.383 120.292 119.914 -0.008 0.000 2.488 17 V HA -0.078 4.042 4.120 -0.001 0.000 0.246 17 V C 2.555 178.655 176.094 0.011 0.000 1.046 17 V CA 1.738 64.046 62.300 0.014 0.000 1.053 17 V CB -0.399 31.406 31.823 -0.031 0.000 0.679 17 V HN 0.428 nan 8.190 nan 0.000 0.458 18 E N -0.458 119.689 120.200 -0.087 0.000 2.086 18 E HA -0.277 4.072 4.350 -0.001 0.000 0.200 18 E C 2.023 178.676 176.600 0.089 0.000 1.012 18 E CA 1.995 58.346 56.400 -0.081 0.000 0.812 18 E CB -0.170 29.369 29.700 -0.268 0.000 0.743 18 E HN 0.662 nan 8.360 nan 0.000 0.453 19 W N -0.336 121.028 121.300 0.107 0.000 2.678 19 W HA 0.137 4.796 4.660 -0.001 0.000 0.256 19 W C 1.339 177.929 176.519 0.117 0.000 1.280 19 W CA 1.157 58.590 57.345 0.146 0.000 1.345 19 W CB -0.542 29.066 29.460 0.247 0.000 1.118 19 W HN 0.221 nan 8.180 nan 0.000 0.629 20 G N 0.942 109.914 108.800 0.288 0.000 2.221 20 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.265 20 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.265 20 G C 0.545 175.561 174.900 0.194 0.000 1.041 20 G CA 0.425 45.639 45.100 0.189 0.000 0.807 20 G HN 0.372 nan 8.290 nan 0.000 0.502 21 I N -1.208 119.513 120.570 0.251 0.000 4.471 21 I HA 0.170 4.340 4.170 -0.001 0.000 0.326 21 I C 0.597 176.839 176.117 0.208 0.000 1.300 21 I CA 0.166 61.597 61.300 0.217 0.000 1.237 21 I CB 1.035 39.197 38.000 0.270 0.000 1.195 21 I HN 0.045 nan 8.210 nan 0.000 0.427 22 V N 2.303 122.350 119.914 0.222 0.000 2.370 22 V HA 0.178 4.297 4.120 -0.001 0.000 0.279 22 V C 0.089 176.279 176.094 0.160 0.000 1.029 22 V CA -0.312 62.111 62.300 0.206 0.000 0.870 22 V CB 1.302 33.250 31.823 0.207 0.000 0.984 22 V HN 0.164 nan 8.190 nan 0.000 0.451 23 D N 3.328 123.868 120.400 0.234 0.000 2.389 23 D HA 0.292 4.932 4.640 -0.001 0.000 0.206 23 D C 0.788 177.124 176.300 0.060 0.000 1.055 23 D CA 0.848 54.977 54.000 0.215 0.000 0.856 23 D CB 1.688 42.702 40.800 0.356 0.000 0.957 23 D HN 0.714 nan 8.370 nan 0.000 0.509 24 G N -0.390 108.362 108.800 -0.080 0.000 2.488 24 G HA2 0.445 4.405 3.960 -0.001 0.000 0.301 24 G HA3 0.445 4.405 3.960 -0.001 0.000 0.301 24 G C -1.911 172.710 174.900 -0.465 0.000 1.339 24 G CA -0.447 44.262 45.100 -0.653 0.000 0.803 24 G HN -0.056 nan 8.290 nan 0.000 0.482 25 V N 0.365 119.975 119.914 -0.507 0.000 2.841 25 V HA 0.772 4.892 4.120 -0.001 0.000 0.310 25 V C -0.052 175.921 176.094 -0.202 0.000 1.090 25 V CA -0.314 61.856 62.300 -0.215 0.000 0.930 25 V CB 2.163 33.906 31.823 -0.133 0.000 1.014 25 V HN 1.281 nan 8.190 nan 0.000 0.425 26 T N 0.080 114.604 114.554 -0.051 0.000 2.823 26 T HA 0.764 5.113 4.350 -0.001 0.000 0.279 26 T C -0.389 174.320 174.700 0.014 0.000 0.998 26 T CA -0.600 61.491 62.100 -0.015 0.000 0.994 26 T CB 1.828 70.715 68.868 0.032 0.000 0.960 26 T HN 0.576 nan 8.240 nan 0.000 0.448 27 T N 2.303 116.878 114.554 0.034 0.000 2.901 27 T HA 0.751 5.100 4.350 -0.001 0.000 0.293 27 T C -0.995 173.753 174.700 0.080 0.000 1.084 27 T CA -0.624 61.512 62.100 0.060 0.000 1.008 27 T CB 1.630 70.545 68.868 0.078 0.000 1.170 27 T HN 0.730 nan 8.240 nan 0.000 0.509 28 N N 0.003 118.745 118.700 0.071 0.000 3.046 28 N HA 0.369 5.108 4.740 -0.001 0.000 0.243 28 N C -2.234 173.260 175.510 -0.028 0.000 1.452 28 N CA -1.296 51.778 53.050 0.040 0.000 0.882 28 N CB 1.873 40.390 38.487 0.050 0.000 1.425 28 N HN 0.166 nan 8.380 nan 0.000 0.517 29 P HA -0.128 nan 4.420 nan 0.000 0.213 29 P C 0.920 178.182 177.300 -0.063 0.000 1.170 29 P CA 2.359 65.383 63.100 -0.127 0.000 0.902 29 P CB -0.060 31.584 31.700 -0.093 0.000 0.789 30 T N 0.806 115.350 114.554 -0.017 0.000 2.684 30 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 30 T C 1.997 176.702 174.700 0.008 0.000 1.036 30 T CA 1.289 63.392 62.100 0.005 0.000 1.148 30 T CB -0.890 67.998 68.868 0.034 0.000 0.863 30 T HN 0.067 nan 8.240 nan 0.000 0.436 31 L N -0.140 121.093 121.223 0.016 0.000 2.217 31 L HA 0.130 4.470 4.340 -0.001 0.000 0.211 31 L C 2.175 179.054 176.870 0.015 0.000 1.107 31 L CA 0.892 55.745 54.840 0.022 0.000 0.783 31 L CB -0.450 41.629 42.059 0.033 0.000 0.919 31 L HN 0.248 nan 8.230 nan 0.000 0.442 32 I N -1.502 119.071 120.570 0.004 0.000 3.226 32 I HA -0.088 4.081 4.170 -0.001 0.000 0.277 32 I C 2.353 178.461 176.117 -0.015 0.000 1.243 32 I CA 0.354 61.657 61.300 0.006 0.000 1.459 32 I CB 0.016 38.019 38.000 0.006 0.000 1.093 32 I HN 0.050 nan 8.210 nan 0.000 0.453 33 S N 0.899 116.583 115.700 -0.026 0.000 2.383 33 S HA -0.175 4.295 4.470 -0.001 0.000 0.227 33 S C 2.507 177.103 174.600 -0.006 0.000 1.026 33 S CA 1.654 59.842 58.200 -0.021 0.000 0.981 33 S CB -0.275 62.912 63.200 -0.022 0.000 0.818 33 S HN 0.544 nan 8.310 nan 0.000 0.472 34 K N 1.515 121.916 120.400 0.001 0.000 2.147 34 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 34 K C 1.698 178.300 176.600 0.003 0.000 1.049 34 K CA 1.524 57.815 56.287 0.006 0.000 0.936 34 K CB -0.548 31.959 32.500 0.012 0.000 0.722 34 K HN 0.490 nan 8.250 nan 0.000 0.446 35 E N -2.196 118.006 120.200 0.003 0.000 2.206 35 E HA 0.157 4.506 4.350 -0.001 0.000 0.195 35 E C 1.360 177.961 176.600 0.003 0.000 0.935 35 E CA 0.696 57.096 56.400 0.001 0.000 0.875 35 E CB 0.295 29.998 29.700 0.005 0.000 0.841 35 E HN 0.685 nan 8.360 nan 0.000 0.477 36 G N 1.976 110.780 108.800 0.006 0.000 2.160 36 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.244 36 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.244 36 G C 0.394 175.302 174.900 0.014 0.000 1.022 36 G CA 0.476 45.580 45.100 0.007 0.000 0.741 36 G HN 0.580 nan 8.290 nan 0.000 0.508 37 A N -0.961 121.873 122.820 0.024 0.000 2.806 37 A HA 1.009 5.329 4.320 -0.001 0.000 0.254 37 A C 0.551 178.168 177.584 0.056 0.000 1.437 37 A CA 0.946 53.001 52.037 0.030 0.000 0.903 37 A CB 0.264 19.277 19.000 0.022 0.000 1.609 37 A HN 1.852 nan 8.150 nan 0.000 0.505 38 E N -0.874 119.360 120.200 0.056 0.000 2.259 38 E HA 0.443 4.792 4.350 -0.001 0.000 0.281 38 E C 0.352 177.036 176.600 0.140 0.000 1.037 38 E CA -0.541 55.907 56.400 0.079 0.000 0.854 38 E CB 0.062 nan 29.700 nan 0.000 1.051 38 E HN 0.799 nan 8.360 nan 0.000 0.409 39 F N 2.249 122.195 119.950 -0.007 0.000 2.065 39 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 39 F C 1.933 177.729 175.800 -0.007 0.000 1.112 39 F CA 2.400 60.396 58.000 -0.006 0.000 1.212 39 F CB -0.065 38.933 39.000 -0.003 0.000 0.975 39 F HN 0.538 nan 8.300 nan 0.000 0.476 40 K N -0.506 119.795 120.400 -0.165 0.000 2.031 40 K HA -0.202 4.118 4.320 -0.001 0.000 0.205 40 K C 2.057 178.565 176.600 -0.154 0.000 1.049 40 K CA 1.264 57.379 56.287 -0.286 0.000 0.939 40 K CB -0.422 31.976 32.500 -0.171 0.000 0.717 40 K HN 0.234 nan 8.250 nan 0.000 0.438 41 Q N 1.779 121.539 119.800 -0.067 0.000 2.062 41 Q HA -0.259 4.081 4.340 -0.001 0.000 0.209 41 Q C 2.015 177.990 176.000 -0.041 0.000 0.996 41 Q CA 1.991 57.770 55.803 -0.040 0.000 0.859 41 Q CB -0.282 28.449 28.738 -0.012 0.000 0.920 41 Q HN 0.027 nan 8.270 nan 0.000 0.415 42 R N -0.571 119.919 120.500 -0.017 0.000 2.120 42 R HA -0.043 4.296 4.340 -0.001 0.000 0.234 42 R C 2.089 178.369 176.300 -0.033 0.000 1.123 42 R CA 1.536 57.633 56.100 -0.004 0.000 0.975 42 R CB -0.727 29.603 30.300 0.049 0.000 0.866 42 R HN 0.301 nan 8.270 nan 0.000 0.446 43 V N 0.756 120.623 119.914 -0.079 0.000 2.358 43 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 43 V C 2.701 178.746 176.094 -0.082 0.000 1.047 43 V CA 2.454 64.690 62.300 -0.107 0.000 1.035 43 V CB -0.894 30.794 31.823 -0.226 0.000 0.658 43 V HN 0.601 nan 8.190 nan 0.000 0.452 44 K N 0.025 120.377 120.400 -0.080 0.000 2.032 44 K HA -0.270 4.050 4.320 -0.001 0.000 0.209 44 K C 1.993 178.571 176.600 -0.036 0.000 1.048 44 K CA 2.047 58.304 56.287 -0.049 0.000 0.927 44 K CB -0.886 31.585 32.500 -0.048 0.000 0.712 44 K HN 0.627 nan 8.250 nan 0.000 0.441 45 E N -0.237 119.938 120.200 -0.041 0.000 2.085 45 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 45 E C 2.079 178.648 176.600 -0.052 0.000 0.994 45 E CA 1.402 57.777 56.400 -0.041 0.000 0.801 45 E CB -0.225 29.452 29.700 -0.039 0.000 0.743 45 E HN 0.596 nan 8.360 nan 0.000 0.453 46 I N 0.144 120.679 120.570 -0.058 0.000 2.252 46 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 46 I C 2.375 178.431 176.117 -0.102 0.000 1.102 46 I CA 0.539 61.792 61.300 -0.078 0.000 1.385 46 I CB -0.210 37.748 38.000 -0.070 0.000 1.064 46 I HN 0.308 nan 8.210 nan 0.000 0.414 47 C N 0.865 120.120 119.300 -0.076 0.000 2.413 47 C HA -0.200 4.260 4.460 -0.001 0.000 0.276 47 C C 2.400 177.337 174.990 -0.087 0.000 1.236 47 C CA 1.063 60.041 59.018 -0.068 0.000 1.735 47 C CB -1.087 26.695 27.740 0.070 0.000 2.031 47 C HN 0.521 nan 8.230 nan 0.000 0.474 48 D N 0.376 120.757 120.400 -0.032 0.000 2.178 48 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 48 D C 1.973 178.232 176.300 -0.068 0.000 0.980 48 D CA 0.826 54.812 54.000 -0.023 0.000 0.842 48 D CB -0.311 40.480 40.800 -0.014 0.000 0.948 48 D HN 0.427 nan 8.370 nan 0.000 0.472 49 L N -0.196 120.972 121.223 -0.092 0.000 2.049 49 L HA -0.088 4.251 4.340 -0.001 0.000 0.203 49 L C 2.086 178.877 176.870 -0.131 0.000 1.074 49 L CA 0.654 55.434 54.840 -0.099 0.000 0.749 49 L CB 0.098 42.100 42.059 -0.094 0.000 0.907 49 L HN -0.047 nan 8.230 nan 0.000 0.439 50 V N -1.952 117.853 119.914 -0.181 0.000 2.788 50 V HA -0.067 4.052 4.120 -0.001 0.000 0.251 50 V C 0.850 176.751 176.094 -0.322 0.000 1.068 50 V CA 0.338 62.512 62.300 -0.210 0.000 1.090 50 V CB -0.793 30.896 31.823 -0.222 0.000 0.710 50 V HN 0.458 nan 8.190 nan 0.000 0.467 51 K N 1.074 121.163 120.400 -0.519 0.000 3.278 51 K HA -0.119 4.200 4.320 -0.001 0.000 0.270 51 K C 0.253 176.266 176.600 -0.978 0.000 0.955 51 K CA 0.682 56.426 56.287 -0.906 0.000 0.723 51 K CB -1.618 30.700 32.500 -0.304 0.000 1.382 51 K HN 0.844 nan 8.250 nan 0.000 0.461 52 G N -0.650 107.520 108.800 -1.050 0.000 2.550 52 G HA2 0.500 4.460 3.960 -0.001 0.000 0.293 52 G HA3 0.500 4.460 3.960 -0.001 0.000 0.293 52 G C -3.141 171.551 174.900 -0.346 0.000 1.402 52 G CA -1.284 43.538 45.100 -0.464 0.000 0.784 52 G HN -0.145 nan 8.290 nan 0.000 0.482 53 P HA 0.246 nan 4.420 nan 0.000 0.258 53 P C -0.384 176.666 177.300 -0.416 0.000 1.172 53 P CA 0.068 63.035 63.100 -0.222 0.000 0.762 53 P CB 0.851 32.386 31.700 -0.274 0.000 0.764 54 V N 4.599 124.386 119.914 -0.211 0.000 2.350 54 V HA 0.175 4.294 4.120 -0.001 0.000 0.285 54 V C 0.183 176.204 176.094 -0.122 0.000 1.014 54 V CA -0.289 61.892 62.300 -0.198 0.000 0.831 54 V CB 1.488 33.237 31.823 -0.123 0.000 1.000 54 V HN 0.404 nan 8.190 nan 0.000 0.433 55 S N 3.998 119.619 115.700 -0.131 0.000 2.523 55 S HA 0.770 5.239 4.470 -0.001 0.000 0.275 55 S C 0.200 174.814 174.600 0.024 0.000 1.281 55 S CA -0.291 57.882 58.200 -0.044 0.000 1.050 55 S CB 1.342 64.517 63.200 -0.042 0.000 0.937 55 S HN 1.028 nan 8.310 nan 0.000 0.492 56 A N 2.895 125.756 122.820 0.069 0.000 2.422 56 A HA 0.633 4.952 4.320 -0.001 0.000 0.302 56 A C -0.594 177.117 177.584 0.211 0.000 1.041 56 A CA -0.763 51.374 52.037 0.166 0.000 0.708 56 A CB 1.086 20.148 19.000 0.103 0.000 1.257 56 A HN 0.727 nan 8.150 nan 0.000 0.414 57 E N 0.533 120.895 120.200 0.270 0.000 2.319 57 E HA 0.500 4.849 4.350 -0.001 0.000 0.268 57 E C 0.005 176.741 176.600 0.226 0.000 1.050 57 E CA -0.515 55.992 56.400 0.178 0.000 0.878 57 E CB 1.329 31.080 29.700 0.084 0.000 1.066 57 E HN 0.696 nan 8.360 nan 0.000 0.406 58 V N 1.160 121.157 119.914 0.140 0.000 2.863 58 V HA 0.181 4.301 4.120 -0.001 0.000 0.307 58 V C 0.967 177.097 176.094 0.059 0.000 1.061 58 V CA -0.623 61.751 62.300 0.124 0.000 1.024 58 V CB 1.427 33.300 31.823 0.083 0.000 1.049 58 V HN 0.639 nan 8.190 nan 0.000 0.471 59 V N 1.617 121.561 119.914 0.049 0.000 2.302 59 V HA -0.046 4.073 4.120 -0.001 0.000 0.243 59 V C 1.740 177.841 176.094 0.011 0.000 1.036 59 V CA 2.048 64.352 62.300 0.008 0.000 1.020 59 V CB 0.257 32.086 31.823 0.010 0.000 0.657 59 V HN 1.013 nan 8.190 nan 0.000 0.453 60 S N -1.016 114.696 115.700 0.020 0.000 2.593 60 S HA 0.314 4.783 4.470 -0.001 0.000 0.269 60 S C 0.539 175.152 174.600 0.022 0.000 1.334 60 S CA -0.275 57.934 58.200 0.016 0.000 1.015 60 S CB 0.841 64.046 63.200 0.009 0.000 0.912 60 S HN 0.297 nan 8.310 nan 0.000 0.541 61 L N 1.486 122.723 121.223 0.023 0.000 2.781 61 L HA 0.248 4.587 4.340 -0.001 0.000 0.245 61 L C 0.258 177.156 176.870 0.047 0.000 1.118 61 L CA -0.169 54.690 54.840 0.032 0.000 0.918 61 L CB 0.116 42.189 42.059 0.023 0.000 1.246 61 L HN 0.638 nan 8.230 nan 0.000 0.526 62 D N -1.077 119.350 120.400 0.045 0.000 2.304 62 D HA -0.088 4.552 4.640 -0.001 0.000 0.247 62 D C 0.939 177.295 176.300 0.094 0.000 1.089 62 D CA -0.425 53.618 54.000 0.071 0.000 0.910 62 D CB 1.414 42.246 40.800 0.055 0.000 1.199 62 D HN 0.003 nan 8.370 nan 0.000 0.426 63 Y N 1.318 121.624 120.300 0.010 0.000 2.069 63 Y HA -0.286 4.264 4.550 -0.001 0.000 0.278 63 Y C 2.101 178.008 175.900 0.012 0.000 1.175 63 Y CA 2.397 60.503 58.100 0.010 0.000 1.134 63 Y CB -0.134 38.331 38.460 0.008 0.000 0.965 63 Y HN 0.586 nan 8.280 nan 0.000 0.498 64 E N -0.511 119.528 120.200 -0.268 0.000 2.051 64 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 64 E C 2.399 178.863 176.600 -0.227 0.000 0.991 64 E CA 1.152 57.334 56.400 -0.363 0.000 0.799 64 E CB -0.648 28.976 29.700 -0.127 0.000 0.748 64 E HN 0.660 nan 8.360 nan 0.000 0.449 65 G N 0.640 109.375 108.800 -0.108 0.000 2.408 65 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 65 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 65 G C 1.556 176.422 174.900 -0.057 0.000 1.150 65 G CA 0.618 45.681 45.100 -0.062 0.000 0.776 65 G HN 0.147 nan 8.290 nan 0.000 0.542 66 M N -0.074 119.493 119.600 -0.054 0.000 2.086 66 M HA -0.069 4.410 4.480 -0.001 0.000 0.261 66 M C 2.692 178.960 176.300 -0.053 0.000 1.067 66 M CA 1.048 56.334 55.300 -0.024 0.000 1.116 66 M CB -0.297 32.313 32.600 0.017 0.000 1.348 66 M HN 0.127 nan 8.290 nan 0.000 0.407 67 V N -0.099 119.728 119.914 -0.145 0.000 2.307 67 V HA -0.260 3.860 4.120 -0.001 0.000 0.245 67 V C 2.457 178.489 176.094 -0.103 0.000 1.045 67 V CA 1.674 63.883 62.300 -0.151 0.000 1.024 67 V CB -0.763 30.864 31.823 -0.327 0.000 0.651 67 V HN 0.455 nan 8.190 nan 0.000 0.449 68 R N 0.098 120.529 120.500 -0.115 0.000 2.094 68 R HA -0.246 4.093 4.340 -0.001 0.000 0.239 68 R C 2.283 178.561 176.300 -0.037 0.000 1.137 68 R CA 2.454 58.512 56.100 -0.070 0.000 0.943 68 R CB -0.309 29.952 30.300 -0.065 0.000 0.850 68 R HN 0.626 nan 8.270 nan 0.000 0.433 69 E N -0.502 119.685 120.200 -0.022 0.000 2.106 69 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 69 E C 1.940 178.546 176.600 0.010 0.000 0.984 69 E CA 0.948 57.352 56.400 0.008 0.000 0.806 69 E CB -0.092 29.628 29.700 0.034 0.000 0.750 69 E HN 0.448 nan 8.360 nan 0.000 0.458 70 A N 1.496 124.319 122.820 0.005 0.000 1.883 70 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 70 A C 2.063 179.644 177.584 -0.004 0.000 1.186 70 A CA 1.563 53.606 52.037 0.010 0.000 0.624 70 A CB -0.427 18.580 19.000 0.012 0.000 0.822 70 A HN 0.081 nan 8.150 nan 0.000 0.444 71 R N -0.696 119.796 120.500 -0.015 0.000 2.096 71 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 71 R C 2.262 178.549 176.300 -0.022 0.000 1.127 71 R CA 1.474 57.563 56.100 -0.018 0.000 0.968 71 R CB -0.267 30.019 30.300 -0.024 0.000 0.861 71 R HN 0.711 nan 8.270 nan 0.000 0.440 72 E N 0.594 120.781 120.200 -0.021 0.000 2.031 72 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 72 E C 1.975 178.550 176.600 -0.042 0.000 0.994 72 E CA 1.062 57.446 56.400 -0.026 0.000 0.800 72 E CB 0.003 29.693 29.700 -0.017 0.000 0.752 72 E HN 0.266 nan 8.360 nan 0.000 0.447 73 L N 0.262 121.459 121.223 -0.043 0.000 2.083 73 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 73 L C 2.560 179.392 176.870 -0.063 0.000 1.083 73 L CA 0.853 55.646 54.840 -0.078 0.000 0.752 73 L CB -0.425 41.593 42.059 -0.068 0.000 0.899 73 L HN 0.164 nan 8.230 nan 0.000 0.433 74 A N 0.399 123.198 122.820 -0.036 0.000 1.972 74 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 74 A C 2.200 179.760 177.584 -0.039 0.000 1.169 74 A CA 1.544 53.564 52.037 -0.029 0.000 0.635 74 A CB -0.469 18.521 19.000 -0.016 0.000 0.810 74 A HN 0.641 nan 8.150 nan 0.000 0.446 75 Q N -0.424 119.351 119.800 -0.041 0.000 2.436 75 Q HA 0.002 4.341 4.340 -0.001 0.000 0.209 75 Q C 1.685 177.656 176.000 -0.048 0.000 0.965 75 Q CA 1.023 56.801 55.803 -0.042 0.000 0.910 75 Q CB -0.526 28.190 28.738 -0.036 0.000 0.980 75 Q HN 0.699 nan 8.270 nan 0.000 0.491 76 I N 0.501 121.036 120.570 -0.058 0.000 2.226 76 I HA -0.143 4.026 4.170 -0.001 0.000 0.245 76 I C 1.152 177.242 176.117 -0.044 0.000 1.100 76 I CA 0.783 62.047 61.300 -0.061 0.000 1.374 76 I CB 0.198 38.144 38.000 -0.090 0.000 1.057 76 I HN 0.087 nan 8.210 nan 0.000 0.413 77 S N -0.789 114.886 115.700 -0.041 0.000 2.558 77 S HA 0.089 4.558 4.470 -0.001 0.000 0.277 77 S C 0.457 175.010 174.600 -0.078 0.000 1.143 77 S CA -0.744 57.434 58.200 -0.037 0.000 0.865 77 S CB 0.975 64.197 63.200 0.037 0.000 1.102 77 S HN 0.362 nan 8.310 nan 0.000 0.454 78 E N 2.286 122.375 120.200 -0.185 0.000 2.333 78 E HA -0.177 4.173 4.350 -0.001 0.000 0.198 78 E C 0.418 176.855 176.600 -0.271 0.000 1.007 78 E CA 1.430 57.675 56.400 -0.260 0.000 0.845 78 E CB -0.361 29.117 29.700 -0.369 0.000 0.766 78 E HN 0.787 nan 8.360 nan 0.000 0.507 79 Y N 1.345 121.628 120.300 -0.028 0.000 2.519 79 Y HA 0.100 4.649 4.550 -0.001 0.000 0.287 79 Y C 1.216 177.088 175.900 -0.047 0.000 1.128 79 Y CA -0.277 57.800 58.100 -0.037 0.000 1.282 79 Y CB 0.138 38.563 38.460 -0.058 0.000 1.027 79 Y HN -0.201 nan 8.280 nan 0.000 0.551 80 V N 1.811 121.776 119.914 0.086 0.000 2.585 80 V HA 0.056 4.176 4.120 -0.001 0.000 0.296 80 V C 0.139 176.257 176.094 0.041 0.000 1.035 80 V CA -0.436 61.883 62.300 0.032 0.000 1.084 80 V CB 0.581 32.397 31.823 -0.012 0.000 0.953 80 V HN -0.156 nan 8.190 nan 0.000 0.483 81 V N 6.096 126.031 119.914 0.035 0.000 2.495 81 V HA 0.459 4.578 4.120 -0.001 0.000 0.298 81 V C -0.088 176.042 176.094 0.061 0.000 1.031 81 V CA -0.731 61.611 62.300 0.070 0.000 0.871 81 V CB 1.947 33.813 31.823 0.072 0.000 0.988 81 V HN 0.566 nan 8.190 nan 0.000 0.432 82 I N 3.917 124.535 120.570 0.080 0.000 2.325 82 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 82 I C 0.517 176.691 176.117 0.094 0.000 1.019 82 I CA -0.418 60.928 61.300 0.078 0.000 1.302 82 I CB 0.873 38.913 38.000 0.067 0.000 1.401 82 I HN 0.589 nan 8.210 nan 0.000 0.485 83 K N 6.586 127.043 120.400 0.096 0.000 2.349 83 K HA 0.416 4.736 4.320 -0.001 0.000 0.288 83 K C -0.564 176.091 176.600 0.091 0.000 1.058 83 K CA -0.222 56.124 56.287 0.099 0.000 0.953 83 K CB 1.060 33.621 32.500 0.103 0.000 0.997 83 K HN 0.404 nan 8.250 nan 0.000 0.477 84 I N 5.933 126.555 120.570 0.087 0.000 2.436 84 I HA 0.279 4.448 4.170 -0.001 0.000 0.289 84 I C -2.198 173.956 176.117 0.062 0.000 1.010 84 I CA -2.971 58.373 61.300 0.073 0.000 1.098 84 I CB 1.460 39.505 38.000 0.075 0.000 1.266 84 I HN 0.370 nan 8.210 nan 0.000 0.434 85 P HA 0.089 nan 4.420 nan 0.000 0.271 85 P C -0.254 177.064 177.300 0.029 0.000 1.218 85 P CA -0.607 62.511 63.100 0.030 0.000 0.780 85 P CB 0.771 32.486 31.700 0.025 0.000 0.901 86 M N 4.016 123.627 119.600 0.017 0.000 2.760 86 M HA 0.131 4.611 4.480 -0.001 0.000 0.314 86 M C -0.509 175.806 176.300 0.024 0.000 1.582 86 M CA 0.641 55.954 55.300 0.021 0.000 1.484 86 M CB -1.735 30.875 32.600 0.015 0.000 1.621 86 M HN 0.445 nan 8.290 nan 0.000 0.470 87 T N 2.395 116.964 114.554 0.025 0.000 2.841 87 T HA 0.634 4.983 4.350 -0.001 0.000 0.296 87 T C -2.438 172.271 174.700 0.016 0.000 1.166 87 T CA -1.459 60.654 62.100 0.021 0.000 1.007 87 T CB 1.293 70.176 68.868 0.025 0.000 1.253 87 T HN 0.193 nan 8.240 nan 0.000 0.511 88 P HA -0.057 nan 4.420 nan 0.000 0.215 88 P C 0.920 178.216 177.300 -0.007 0.000 1.157 88 P CA 1.106 64.202 63.100 -0.006 0.000 0.868 88 P CB -0.025 31.669 31.700 -0.010 0.000 0.788 89 D N -1.088 119.322 120.400 0.017 0.000 2.144 89 D HA -0.083 4.556 4.640 -0.001 0.000 0.199 89 D C 2.232 178.591 176.300 0.099 0.000 0.984 89 D CA 1.583 55.617 54.000 0.057 0.000 0.834 89 D CB -1.051 39.808 40.800 0.098 0.000 0.955 89 D HN 0.125 nan 8.370 nan 0.000 0.465 90 G N 0.713 109.558 108.800 0.074 0.000 2.422 90 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.218 90 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.218 90 G C 1.565 176.505 174.900 0.066 0.000 1.146 90 G CA 0.144 45.291 45.100 0.078 0.000 0.769 90 G HN 0.178 nan 8.290 nan 0.000 0.547 91 I N 0.874 121.464 120.570 0.034 0.000 2.252 91 I HA -0.052 4.118 4.170 -0.001 0.000 0.245 91 I C 2.508 178.628 176.117 0.006 0.000 1.102 91 I CA 1.078 62.385 61.300 0.012 0.000 1.385 91 I CB -0.790 37.204 38.000 -0.010 0.000 1.064 91 I HN 0.206 nan 8.210 nan 0.000 0.414 92 K N 0.939 121.326 120.400 -0.021 0.000 2.063 92 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 92 K C 2.168 178.809 176.600 0.069 0.000 1.048 92 K CA 1.641 57.868 56.287 -0.100 0.000 0.928 92 K CB 0.014 32.309 32.500 -0.341 0.000 0.713 92 K HN 0.257 nan 8.250 nan 0.000 0.442 93 A N 0.474 123.436 122.820 0.238 0.000 1.902 93 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 93 A C 2.227 179.906 177.584 0.159 0.000 1.181 93 A CA 1.556 53.776 52.037 0.305 0.000 0.623 93 A CB -0.611 18.522 19.000 0.221 0.000 0.818 93 A HN 0.177 nan 8.150 nan 0.000 0.443 94 V N 0.151 120.125 119.914 0.100 0.000 2.343 94 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 94 V C 2.585 178.709 176.094 0.051 0.000 1.051 94 V CA 2.489 64.827 62.300 0.064 0.000 1.036 94 V CB -0.585 31.262 31.823 0.041 0.000 0.654 94 V HN 0.648 nan 8.190 nan 0.000 0.451 95 K N 0.291 120.717 120.400 0.043 0.000 2.009 95 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 95 K C 2.161 178.792 176.600 0.051 0.000 1.049 95 K CA 2.473 58.776 56.287 0.028 0.000 0.929 95 K CB -0.961 31.541 32.500 0.004 0.000 0.714 95 K HN 0.451 nan 8.250 nan 0.000 0.440 96 T N 1.055 115.669 114.554 0.100 0.000 2.674 96 T HA -0.073 4.277 4.350 -0.001 0.000 0.265 96 T C 1.742 176.487 174.700 0.075 0.000 1.039 96 T CA 1.667 63.837 62.100 0.117 0.000 1.150 96 T CB -0.222 68.783 68.868 0.228 0.000 0.864 96 T HN 0.128 nan 8.240 nan 0.000 0.427 97 L N 1.455 122.721 121.223 0.072 0.000 2.093 97 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 97 L C 2.939 179.830 176.870 0.036 0.000 1.085 97 L CA 1.375 56.243 54.840 0.047 0.000 0.755 97 L CB -0.773 41.316 42.059 0.049 0.000 0.904 97 L HN 0.371 nan 8.230 nan 0.000 0.435 98 S N 0.466 116.187 115.700 0.034 0.000 2.370 98 S HA -0.215 4.254 4.470 -0.001 0.000 0.226 98 S C 2.186 176.796 174.600 0.016 0.000 1.033 98 S CA 0.948 59.161 58.200 0.021 0.000 1.011 98 S CB -0.618 62.589 63.200 0.013 0.000 0.852 98 S HN 0.351 nan 8.310 nan 0.000 0.457 99 A N 2.570 125.402 122.820 0.020 0.000 2.019 99 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 99 A C 2.033 179.625 177.584 0.015 0.000 1.164 99 A CA 1.352 53.399 52.037 0.017 0.000 0.644 99 A CB -0.610 18.403 19.000 0.022 0.000 0.805 99 A HN 0.899 nan 8.150 nan 0.000 0.449 100 E N -1.425 118.785 120.200 0.017 0.000 2.451 100 E HA 0.386 4.735 4.350 -0.001 0.000 0.194 100 E C 0.844 177.447 176.600 0.006 0.000 1.027 100 E CA 0.220 56.626 56.400 0.010 0.000 0.914 100 E CB -0.424 29.281 29.700 0.009 0.000 1.054 100 E HN 0.673 nan 8.360 nan 0.000 0.461 101 G N 1.671 110.476 108.800 0.007 0.000 2.153 101 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.252 101 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.252 101 G C 0.095 175.000 174.900 0.008 0.000 0.994 101 G CA 0.272 45.374 45.100 0.004 0.000 0.698 101 G HN 0.390 nan 8.290 nan 0.000 0.521 102 I N 0.708 121.288 120.570 0.016 0.000 2.315 102 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 102 I C 0.669 176.811 176.117 0.042 0.000 1.006 102 I CA -0.652 60.662 61.300 0.023 0.000 1.265 102 I CB 1.153 39.165 38.000 0.020 0.000 1.387 102 I HN -0.024 nan 8.210 nan 0.000 0.475 103 K N 4.498 124.933 120.400 0.059 0.000 2.270 103 K HA 0.401 4.720 4.320 -0.001 0.000 0.276 103 K C -0.063 176.612 176.600 0.124 0.000 1.023 103 K CA -0.294 56.053 56.287 0.099 0.000 0.955 103 K CB 0.883 33.471 32.500 0.147 0.000 0.975 103 K HN 0.671 nan 8.250 nan 0.000 0.471 104 T N -0.905 113.741 114.554 0.152 0.000 2.906 104 T HA 0.366 4.715 4.350 -0.001 0.000 0.295 104 T C -0.872 173.975 174.700 0.245 0.000 1.061 104 T CA -1.082 61.112 62.100 0.155 0.000 1.000 104 T CB 1.468 70.398 68.868 0.104 0.000 1.103 104 T HN 0.417 nan 8.240 nan 0.000 0.486 105 N N 1.533 120.356 118.700 0.205 0.000 2.531 105 N HA 0.345 5.084 4.740 -0.001 0.000 0.268 105 N C -1.262 174.342 175.510 0.156 0.000 1.023 105 N CA -0.586 52.601 53.050 0.228 0.000 0.896 105 N CB 1.420 40.000 38.487 0.155 0.000 1.233 105 N HN 0.584 nan 8.380 nan 0.000 0.512 106 V N 2.520 122.521 119.914 0.145 0.000 2.455 106 V HA 0.331 4.450 4.120 -0.001 0.000 0.273 106 V C 0.940 177.093 176.094 0.098 0.000 1.045 106 V CA -0.047 62.313 62.300 0.100 0.000 0.976 106 V CB 0.821 32.688 31.823 0.073 0.000 0.993 106 V HN 0.696 nan 8.190 nan 0.000 0.475 107 T N 4.484 119.086 114.554 0.080 0.000 2.927 107 T HA 0.616 4.965 4.350 -0.001 0.000 0.286 107 T C 0.096 174.754 174.700 -0.071 0.000 1.040 107 T CA -0.554 61.604 62.100 0.096 0.000 1.010 107 T CB 0.640 69.610 68.868 0.170 0.000 1.177 107 T HN 0.616 nan 8.240 nan 0.000 0.546 108 L N 0.572 121.578 121.223 -0.362 0.000 3.597 108 L HA -0.108 4.232 4.340 -0.001 0.000 0.440 108 L C -0.482 176.111 176.870 -0.461 0.000 1.277 108 L CA -0.232 54.210 54.840 -0.663 0.000 0.852 108 L CB -1.939 39.983 42.059 -0.228 0.000 1.708 108 L HN 0.287 nan 8.230 nan 0.000 0.885 109 V N 0.512 120.097 119.914 -0.549 0.000 2.383 109 V HA 0.296 4.415 4.120 -0.001 0.000 0.275 109 V C 0.607 176.367 176.094 -0.557 0.000 1.036 109 V CA 0.200 62.312 62.300 -0.312 0.000 0.889 109 V CB 1.314 33.064 31.823 -0.122 0.000 0.985 109 V HN 0.291 nan 8.190 nan 0.000 0.459 110 F N 1.978 121.920 119.950 -0.014 0.000 2.798 110 F HA 0.289 4.815 4.527 -0.001 0.000 0.328 110 F C 0.946 176.749 175.800 0.005 0.000 1.098 110 F CA -0.158 57.843 58.000 0.002 0.000 1.172 110 F CB 0.775 39.763 39.000 -0.020 0.000 1.072 110 F HN 0.540 nan 8.300 nan 0.000 0.555 111 S N -1.727 114.044 115.700 0.118 0.000 2.556 111 S HA 0.467 4.936 4.470 -0.001 0.000 0.271 111 S C -2.553 172.070 174.600 0.038 0.000 1.135 111 S CA -1.360 56.888 58.200 0.078 0.000 0.858 111 S CB 2.174 65.422 63.200 0.080 0.000 1.114 111 S HN -0.267 nan 8.310 nan 0.000 0.468 112 P HA 0.038 nan 4.420 nan 0.000 0.218 112 P C 1.542 178.875 177.300 0.055 0.000 1.149 112 P CA 1.654 64.772 63.100 0.030 0.000 0.817 112 P CB -0.163 31.565 31.700 0.046 0.000 0.785 113 A N 0.022 122.875 122.820 0.054 0.000 1.877 113 A HA -0.274 4.045 4.320 -0.001 0.000 0.216 113 A C 2.291 179.899 177.584 0.038 0.000 1.186 113 A CA 1.693 53.761 52.037 0.050 0.000 0.620 113 A CB -1.415 17.610 19.000 0.042 0.000 0.822 113 A HN 0.170 nan 8.150 nan 0.000 0.443 114 Q N -0.708 119.114 119.800 0.036 0.000 2.061 114 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 114 Q C 2.443 178.457 176.000 0.024 0.000 0.984 114 Q CA 1.518 57.337 55.803 0.027 0.000 0.846 114 Q CB -0.442 28.317 28.738 0.034 0.000 0.902 114 Q HN 0.695 nan 8.270 nan 0.000 0.421 115 A N 0.889 123.727 122.820 0.030 0.000 1.940 115 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 115 A C 2.030 179.695 177.584 0.135 0.000 1.176 115 A CA 1.275 53.352 52.037 0.066 0.000 0.631 115 A CB -0.685 18.287 19.000 -0.048 0.000 0.814 115 A HN 0.327 nan 8.150 nan 0.000 0.446 116 I N -0.334 120.291 120.570 0.091 0.000 2.179 116 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 116 I C 2.404 178.411 176.117 -0.183 0.000 1.088 116 I CA 1.214 62.499 61.300 -0.024 0.000 1.357 116 I CB -0.335 37.697 38.000 0.053 0.000 1.051 116 I HN 0.318 nan 8.210 nan 0.000 0.409 117 L N 0.418 121.592 121.223 -0.081 0.000 2.042 117 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 117 L C 2.875 179.677 176.870 -0.113 0.000 1.076 117 L CA 1.480 56.268 54.840 -0.086 0.000 0.749 117 L CB -0.873 41.164 42.059 -0.037 0.000 0.893 117 L HN 0.269 nan 8.230 nan 0.000 0.432 118 A N 0.084 122.857 122.820 -0.079 0.000 1.902 118 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 118 A C 2.540 180.032 177.584 -0.152 0.000 1.181 118 A CA 1.853 53.853 52.037 -0.060 0.000 0.623 118 A CB -0.682 18.328 19.000 0.015 0.000 0.818 118 A HN 0.418 nan 8.150 nan 0.000 0.443 119 A N -0.334 122.291 122.820 -0.325 0.000 1.898 119 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 119 A C 2.107 179.366 177.584 -0.542 0.000 1.181 119 A CA 1.792 53.442 52.037 -0.645 0.000 0.620 119 A CB -0.418 17.642 19.000 -1.566 0.000 0.819 119 A HN 0.529 nan 8.150 nan 0.000 0.442 120 K N -0.355 119.746 120.400 -0.498 0.000 2.211 120 K HA 0.011 4.331 4.320 -0.001 0.000 0.203 120 K C 2.012 178.540 176.600 -0.121 0.000 1.050 120 K CA 0.926 57.075 56.287 -0.228 0.000 0.945 120 K CB -0.226 32.185 32.500 -0.148 0.000 0.732 120 K HN 0.443 nan 8.250 nan 0.000 0.451 121 A N 0.281 123.030 122.820 -0.118 0.000 2.119 121 A HA 0.103 4.423 4.320 -0.001 0.000 0.216 121 A C 1.360 178.914 177.584 -0.050 0.000 1.152 121 A CA 1.113 53.112 52.037 -0.064 0.000 0.708 121 A CB -0.211 18.761 19.000 -0.047 0.000 0.805 121 A HN 0.409 nan 8.150 nan 0.000 0.460 122 G N -2.199 106.556 108.800 -0.076 0.000 2.135 122 G HA2 0.208 4.167 3.960 -0.001 0.000 0.183 122 G HA3 0.208 4.167 3.960 -0.001 0.000 0.183 122 G C 0.292 175.165 174.900 -0.045 0.000 1.004 122 G CA 0.087 45.154 45.100 -0.054 0.000 0.677 122 G HN 1.465 nan 8.290 nan 0.000 0.512 123 A N -0.118 122.672 122.820 -0.050 0.000 2.498 123 A HA 0.631 4.950 4.320 -0.001 0.000 0.239 123 A C 1.617 179.180 177.584 -0.035 0.000 1.068 123 A CA 1.491 53.524 52.037 -0.007 0.000 0.766 123 A CB 0.284 19.296 19.000 0.021 0.000 1.003 123 A HN 0.769 nan 8.150 nan 0.000 0.497 124 T N 0.864 115.408 114.554 -0.017 0.000 2.812 124 T HA 0.071 4.420 4.350 -0.001 0.000 0.264 124 T C -0.128 174.320 174.700 -0.421 0.000 1.042 124 T CA 1.632 63.618 62.100 -0.191 0.000 1.140 124 T CB -0.302 68.501 68.868 -0.108 0.000 0.870 124 T HN 0.585 nan 8.240 nan 0.000 0.445 125 Y N -0.139 120.216 120.300 0.091 0.000 2.576 125 Y HA 0.584 5.134 4.550 -0.001 0.000 0.346 125 Y C -0.540 175.424 175.900 0.107 0.000 1.018 125 Y CA -1.783 56.385 58.100 0.114 0.000 1.050 125 Y CB 1.690 40.229 38.460 0.133 0.000 1.280 125 Y HN -0.181 nan 8.280 nan 0.000 0.474 126 V N -0.956 119.128 119.914 0.283 0.000 2.680 126 V HA 0.724 4.844 4.120 -0.001 0.000 0.309 126 V C -0.567 175.606 176.094 0.132 0.000 1.052 126 V CA -0.924 61.485 62.300 0.182 0.000 0.908 126 V CB 1.750 33.660 31.823 0.147 0.000 1.001 126 V HN 0.729 nan 8.190 nan 0.000 0.431 127 S N 4.529 120.290 115.700 0.102 0.000 2.532 127 S HA 0.522 4.991 4.470 -0.001 0.000 0.256 127 S C -2.732 171.920 174.600 0.087 0.000 1.298 127 S CA -0.904 57.340 58.200 0.074 0.000 1.166 127 S CB 1.044 64.316 63.200 0.121 0.000 1.022 127 S HN 0.731 nan 8.310 nan 0.000 0.480 128 P HA 0.278 nan 4.420 nan 0.000 0.276 128 P C -0.818 176.461 177.300 -0.036 0.000 1.230 128 P CA -0.422 62.645 63.100 -0.054 0.000 0.776 128 P CB 0.214 31.853 31.700 -0.102 0.000 0.888 129 F N 2.885 122.565 119.950 -0.450 0.000 2.351 129 F HA 0.082 4.608 4.527 -0.001 0.000 0.362 129 F C 1.496 177.215 175.800 -0.135 0.000 1.131 129 F CA -0.246 57.564 58.000 -0.317 0.000 1.187 129 F CB -0.176 38.562 39.000 -0.436 0.000 1.434 129 F HN 0.077 nan 8.300 nan 0.000 0.553 130 V N 2.813 122.669 119.914 -0.097 0.000 2.244 130 V HA -0.207 3.912 4.120 -0.001 0.000 0.244 130 V C 2.413 178.482 176.094 -0.040 0.000 1.042 130 V CA 2.359 64.576 62.300 -0.137 0.000 1.006 130 V CB -1.055 30.520 31.823 -0.413 0.000 0.641 130 V HN 0.841 nan 8.190 nan 0.000 0.446 131 G N -0.461 108.290 108.800 -0.081 0.000 2.442 131 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 131 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 131 G C 1.755 176.770 174.900 0.192 0.000 1.141 131 G CA 0.707 45.889 45.100 0.138 0.000 0.763 131 G HN 0.427 nan 8.290 nan 0.000 0.554 132 R N -0.875 119.769 120.500 0.241 0.000 2.115 132 R HA 0.106 4.446 4.340 -0.001 0.000 0.230 132 R C 2.621 179.062 176.300 0.235 0.000 1.111 132 R CA 0.898 57.167 56.100 0.281 0.000 0.976 132 R CB -0.221 30.360 30.300 0.467 0.000 0.870 132 R HN 0.269 nan 8.270 nan 0.000 0.445 133 M N 0.578 120.341 119.600 0.271 0.000 2.156 133 M HA -0.116 4.363 4.480 -0.001 0.000 0.264 133 M C 1.265 177.649 176.300 0.141 0.000 1.067 133 M CA 1.481 56.900 55.300 0.199 0.000 1.131 133 M CB -0.631 32.096 32.600 0.211 0.000 1.368 133 M HN -0.016 nan 8.290 nan 0.000 0.416 134 D N 0.870 121.364 120.400 0.156 0.000 2.149 134 D HA -0.154 4.485 4.640 -0.001 0.000 0.198 134 D C 1.323 177.696 176.300 0.123 0.000 0.990 134 D CA 1.238 55.330 54.000 0.154 0.000 0.839 134 D CB -0.251 40.689 40.800 0.234 0.000 0.948 134 D HN 0.307 nan 8.370 nan 0.000 0.460 135 D N -0.649 119.825 120.400 0.123 0.000 2.317 135 D HA -0.041 4.598 4.640 -0.001 0.000 0.211 135 D C 1.495 177.832 176.300 0.062 0.000 0.966 135 D CA 0.142 54.196 54.000 0.091 0.000 0.876 135 D CB 0.044 40.902 40.800 0.097 0.000 0.927 135 D HN 0.123 nan 8.370 nan 0.000 0.519 136 L N -0.015 121.243 121.223 0.059 0.000 2.599 136 L HA 0.120 4.460 4.340 -0.001 0.000 0.230 136 L C 0.863 177.754 176.870 0.036 0.000 1.141 136 L CA 0.378 55.239 54.840 0.035 0.000 0.877 136 L CB -0.604 41.469 42.059 0.022 0.000 1.009 136 L HN -0.166 nan 8.230 nan 0.000 0.447 137 S N -0.480 115.249 115.700 0.049 0.000 3.476 137 S HA -0.265 4.204 4.470 -0.001 0.000 0.309 137 S C 1.055 175.682 174.600 0.044 0.000 1.222 137 S CA 1.103 59.330 58.200 0.045 0.000 0.922 137 S CB -1.759 61.459 63.200 0.031 0.000 1.023 137 S HN 0.722 nan 8.310 nan 0.000 0.591 138 N N 1.281 120.012 118.700 0.052 0.000 2.235 138 N HA 0.155 4.894 4.740 -0.001 0.000 0.209 138 N C -0.704 174.842 175.510 0.061 0.000 1.122 138 N CA 0.023 53.103 53.050 0.050 0.000 0.845 138 N CB 0.423 38.938 38.487 0.046 0.000 1.004 138 N HN 0.352 nan 8.380 nan 0.000 0.499 139 D N 0.011 120.453 120.400 0.071 0.000 4.161 139 D HA -0.104 4.535 4.640 -0.001 0.000 0.246 139 D C 0.964 177.311 176.300 0.079 0.000 1.064 139 D CA 0.535 54.581 54.000 0.076 0.000 1.187 139 D CB -0.976 39.859 40.800 0.058 0.000 0.871 139 D HN 0.435 nan 8.370 nan 0.000 0.413 140 G N 2.053 110.909 108.800 0.094 0.000 2.448 140 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 140 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 140 G C 1.431 176.348 174.900 0.028 0.000 1.135 140 G CA 1.026 46.169 45.100 0.072 0.000 0.784 140 G HN 0.455 nan 8.290 nan 0.000 0.543 141 M N 0.403 120.032 119.600 0.047 0.000 2.229 141 M HA 0.149 4.629 4.480 -0.001 0.000 0.264 141 M C 2.291 178.603 176.300 0.021 0.000 1.063 141 M CA 1.017 56.335 55.300 0.030 0.000 1.114 141 M CB -0.317 32.331 32.600 0.079 0.000 1.387 141 M HN 0.273 nan 8.290 nan 0.000 0.420 142 R N -0.009 120.511 120.500 0.033 0.000 2.075 142 R HA -0.176 4.164 4.340 -0.001 0.000 0.232 142 R C 2.115 178.425 176.300 0.018 0.000 1.126 142 R CA 1.972 58.087 56.100 0.026 0.000 0.963 142 R CB -0.387 29.933 30.300 0.034 0.000 0.858 142 R HN 0.581 nan 8.270 nan 0.000 0.435 143 M N -0.158 119.455 119.600 0.022 0.000 2.175 143 M HA -0.064 4.415 4.480 -0.001 0.000 0.264 143 M C 1.978 178.267 176.300 -0.018 0.000 1.063 143 M CA 1.456 56.766 55.300 0.015 0.000 1.119 143 M CB -0.451 32.172 32.600 0.038 0.000 1.377 143 M HN 0.168 nan 8.290 nan 0.000 0.415 144 L N 1.366 122.571 121.223 -0.031 0.000 2.046 144 L HA 0.074 4.414 4.340 -0.001 0.000 0.208 144 L C 2.457 179.292 176.870 -0.058 0.000 1.077 144 L CA 2.371 57.172 54.840 -0.065 0.000 0.747 144 L CB -1.253 40.763 42.059 -0.073 0.000 0.896 144 L HN 0.455 nan 8.230 nan 0.000 0.432 145 G N -1.334 107.449 108.800 -0.029 0.000 2.432 145 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 145 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 145 G C 1.420 176.313 174.900 -0.012 0.000 1.135 145 G CA 0.773 45.863 45.100 -0.016 0.000 0.767 145 G HN 0.552 nan 8.290 nan 0.000 0.550 146 E N -0.046 120.150 120.200 -0.008 0.000 2.107 146 E HA -0.008 4.341 4.350 -0.001 0.000 0.191 146 E C 2.470 179.069 176.600 -0.003 0.000 0.982 146 E CA 0.383 56.788 56.400 0.008 0.000 0.809 146 E CB -0.070 29.642 29.700 0.020 0.000 0.756 146 E HN 0.488 nan 8.360 nan 0.000 0.459 147 I N 0.721 121.250 120.570 -0.069 0.000 2.252 147 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 147 I C 2.398 178.384 176.117 -0.219 0.000 1.102 147 I CA 0.637 61.820 61.300 -0.194 0.000 1.385 147 I CB -0.201 37.616 38.000 -0.305 0.000 1.064 147 I HN -0.037 nan 8.210 nan 0.000 0.414 148 V N 1.033 120.872 119.914 -0.125 0.000 2.255 148 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 148 V C 2.587 178.716 176.094 0.058 0.000 1.051 148 V CA 2.376 64.659 62.300 -0.028 0.000 1.018 148 V CB -0.627 31.185 31.823 -0.019 0.000 0.641 148 V HN 0.464 nan 8.190 nan 0.000 0.445 149 E N 0.457 120.682 120.200 0.042 0.000 2.058 149 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 149 E C 1.913 178.575 176.600 0.104 0.000 0.997 149 E CA 1.933 58.365 56.400 0.054 0.000 0.801 149 E CB -0.434 29.288 29.700 0.036 0.000 0.746 149 E HN 0.612 nan 8.360 nan 0.000 0.450 150 I N -0.338 120.340 120.570 0.179 0.000 2.179 150 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 150 I C 1.887 178.319 176.117 0.525 0.000 1.088 150 I CA 1.040 62.548 61.300 0.347 0.000 1.357 150 I CB -0.350 37.901 38.000 0.417 0.000 1.051 150 I HN 0.181 nan 8.210 nan 0.000 0.409 151 Y N 1.197 121.659 120.300 0.270 0.000 2.242 151 Y HA -0.182 4.367 4.550 -0.001 0.000 0.291 151 Y C 2.501 178.480 175.900 0.132 0.000 1.137 151 Y CA 0.758 59.047 58.100 0.315 0.000 1.181 151 Y CB -1.018 37.600 38.460 0.263 0.000 0.989 151 Y HN 0.260 nan 8.280 nan 0.000 0.527 152 N N 0.278 119.109 118.700 0.218 0.000 2.166 152 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 152 N C 1.399 176.887 175.510 -0.037 0.000 1.019 152 N CA 1.077 54.171 53.050 0.073 0.000 0.856 152 N CB -0.489 38.023 38.487 0.042 0.000 0.993 152 N HN 0.340 nan 8.380 nan 0.000 0.426 153 N N 0.071 118.708 118.700 -0.105 0.000 2.223 153 N HA -0.126 4.613 4.740 -0.001 0.000 0.185 153 N C 0.788 175.977 175.510 -0.535 0.000 1.016 153 N CA 1.029 53.852 53.050 -0.379 0.000 0.863 153 N CB -0.220 37.883 38.487 -0.639 0.000 0.983 153 N HN 0.430 nan 8.380 nan 0.000 0.429 154 Y N -1.136 119.021 120.300 -0.237 0.000 2.481 154 Y HA 0.351 4.900 4.550 -0.001 0.000 0.247 154 Y C 1.427 177.047 175.900 -0.467 0.000 1.151 154 Y CA -0.238 57.571 58.100 -0.485 0.000 1.238 154 Y CB 0.114 37.977 38.460 -0.995 0.000 1.179 154 Y HN -0.026 nan 8.280 nan 0.000 0.524 155 G N 1.064 109.776 108.800 -0.147 0.000 2.390 155 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.299 155 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.299 155 G C -0.164 174.700 174.900 -0.059 0.000 1.002 155 G CA -0.141 44.919 45.100 -0.067 0.000 0.979 155 G HN 0.155 nan 8.290 nan 0.000 0.513 156 F N -0.215 119.684 119.950 -0.084 0.000 2.629 156 F HA 0.244 4.770 4.527 -0.001 0.000 0.377 156 F C 1.690 177.385 175.800 -0.175 0.000 1.101 156 F CA 0.399 58.268 58.000 -0.219 0.000 1.301 156 F CB 0.543 39.205 39.000 -0.563 0.000 1.062 156 F HN 0.222 nan 8.300 nan 0.000 0.583 157 E N 0.366 120.601 120.200 0.058 0.000 2.268 157 E HA -0.070 4.280 4.350 -0.001 0.000 0.195 157 E C 0.554 177.127 176.600 -0.045 0.000 0.995 157 E CA 0.672 57.072 56.400 -0.000 0.000 0.836 157 E CB -0.168 29.525 29.700 -0.012 0.000 0.763 157 E HN 0.559 nan 8.360 nan 0.000 0.491 158 T N 2.044 116.544 114.554 -0.091 0.000 2.933 158 T HA -0.025 4.324 4.350 -0.001 0.000 0.306 158 T C 0.156 174.876 174.700 0.034 0.000 1.045 158 T CA 0.438 62.481 62.100 -0.095 0.000 1.143 158 T CB 0.420 69.195 68.868 -0.155 0.000 1.003 158 T HN 0.043 nan 8.240 nan 0.000 0.540 159 E N 1.782 121.980 120.200 -0.003 0.000 2.204 159 E HA 0.378 4.728 4.350 -0.001 0.000 0.276 159 E C -0.227 176.514 176.600 0.234 0.000 0.974 159 E CA -0.633 55.830 56.400 0.106 0.000 0.815 159 E CB 1.573 31.276 29.700 0.006 0.000 1.119 159 E HN 0.520 nan 8.360 nan 0.000 0.393 160 I N 3.784 124.474 120.570 0.201 0.000 2.325 160 I HA 0.205 4.375 4.170 -0.001 0.000 0.291 160 I C -0.047 176.106 176.117 0.061 0.000 1.019 160 I CA -0.299 61.068 61.300 0.111 0.000 1.302 160 I CB 0.614 38.611 38.000 -0.005 0.000 1.401 160 I HN 0.319 nan 8.210 nan 0.000 0.485 161 I N 6.661 127.262 120.570 0.051 0.000 2.307 161 I HA 0.292 4.461 4.170 -0.001 0.000 0.287 161 I C 0.663 176.721 176.117 -0.099 0.000 1.054 161 I CA -0.514 60.758 61.300 -0.047 0.000 1.218 161 I CB 1.091 39.082 38.000 -0.015 0.000 1.398 161 I HN 0.613 nan 8.210 nan 0.000 0.475 162 A N 5.700 128.440 122.820 -0.133 0.000 2.505 162 A HA 0.539 4.858 4.320 -0.001 0.000 0.271 162 A C 0.462 177.910 177.584 -0.226 0.000 1.112 162 A CA 0.156 52.090 52.037 -0.172 0.000 0.781 162 A CB -0.109 18.793 19.000 -0.163 0.000 1.059 162 A HN 0.821 nan 8.150 nan 0.000 0.508 163 A N 2.265 124.900 122.820 -0.309 0.000 2.347 163 A HA 0.791 5.111 4.320 -0.001 0.000 0.301 163 A C 0.903 178.153 177.584 -0.557 0.000 1.163 163 A CA 0.131 51.890 52.037 -0.463 0.000 0.860 163 A CB 0.536 19.142 19.000 -0.656 0.000 1.367 163 A HN 2.251 nan 8.150 nan 0.000 0.461 164 S N -0.772 114.549 115.700 -0.632 0.000 3.631 164 S HA -0.117 4.352 4.470 -0.001 0.000 0.366 164 S C 0.007 174.450 174.600 -0.261 0.000 0.993 164 S CA 0.416 58.385 58.200 -0.384 0.000 1.167 164 S CB -1.690 61.340 63.200 -0.284 0.000 0.909 164 S HN 0.583 nan 8.310 nan 0.000 0.478 165 I N 2.607 123.040 120.570 -0.228 0.000 2.371 165 I HA 0.299 4.468 4.170 -0.001 0.000 0.290 165 I C 1.505 177.623 176.117 0.002 0.000 1.028 165 I CA -0.091 61.120 61.300 -0.148 0.000 1.345 165 I CB 1.135 39.057 38.000 -0.132 0.000 1.407 165 I HN 0.399 nan 8.210 nan 0.000 0.501 166 R N 5.102 125.669 120.500 0.111 0.000 2.287 166 R HA 0.209 4.548 4.340 -0.001 0.000 0.197 166 R C 0.245 176.515 176.300 -0.051 0.000 0.900 166 R CA 0.312 56.410 56.100 -0.004 0.000 1.052 166 R CB 0.539 30.876 30.300 0.062 0.000 1.117 166 R HN 0.768 nan 8.270 nan 0.000 0.568 167 H N -2.756 116.330 119.070 0.025 0.000 3.014 167 H HA 0.273 4.829 4.556 -0.001 0.000 0.337 167 H C -2.675 172.633 175.328 -0.033 0.000 1.320 167 H CA -1.823 54.191 56.048 -0.056 0.000 1.128 167 H CB 1.866 31.539 29.762 -0.149 0.000 1.862 167 H HN -0.393 nan 8.280 nan 0.000 0.536 168 P HA -0.132 nan 4.420 nan 0.000 0.216 168 P C 1.768 179.132 177.300 0.106 0.000 1.150 168 P CA 1.351 64.497 63.100 0.077 0.000 0.843 168 P CB 0.173 31.899 31.700 0.043 0.000 0.787 169 M N -2.092 117.623 119.600 0.191 0.000 2.213 169 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 169 M C 1.973 178.387 176.300 0.191 0.000 1.062 169 M CA 1.644 57.038 55.300 0.157 0.000 1.105 169 M CB -1.817 30.843 32.600 0.100 0.000 1.385 169 M HN 0.201 nan 8.290 nan 0.000 0.417 170 H N -0.925 118.209 119.070 0.105 0.000 2.319 170 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 170 H C 2.102 177.397 175.328 -0.055 0.000 1.092 170 H CA 1.416 57.423 56.048 -0.070 0.000 1.302 170 H CB 0.275 29.852 29.762 -0.309 0.000 1.373 170 H HN 0.130 nan 8.280 nan 0.000 0.497 171 V N 0.137 120.103 119.914 0.086 0.000 2.295 171 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 171 V C 2.440 178.539 176.094 0.007 0.000 1.049 171 V CA 1.484 63.792 62.300 0.015 0.000 1.024 171 V CB -0.438 31.382 31.823 -0.006 0.000 0.648 171 V HN 0.252 nan 8.190 nan 0.000 0.447 172 V N -0.008 119.920 119.914 0.022 0.000 2.307 172 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 172 V C 2.411 178.512 176.094 0.013 0.000 1.045 172 V CA 2.077 64.382 62.300 0.008 0.000 1.024 172 V CB -0.710 31.121 31.823 0.013 0.000 0.651 172 V HN 0.592 nan 8.190 nan 0.000 0.449 173 E N 0.287 120.510 120.200 0.037 0.000 2.106 173 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 173 E C 2.324 178.932 176.600 0.013 0.000 0.984 173 E CA 1.172 57.593 56.400 0.034 0.000 0.806 173 E CB -0.332 29.406 29.700 0.064 0.000 0.750 173 E HN 0.599 nan 8.360 nan 0.000 0.458 174 A N 1.554 124.376 122.820 0.003 0.000 1.877 174 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 174 A C 2.411 179.979 177.584 -0.026 0.000 1.186 174 A CA 1.733 53.754 52.037 -0.026 0.000 0.620 174 A CB -0.722 18.247 19.000 -0.051 0.000 0.822 174 A HN 0.298 nan 8.150 nan 0.000 0.443 175 A N -0.445 122.359 122.820 -0.026 0.000 1.933 175 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 175 A C 2.169 179.739 177.584 -0.023 0.000 1.175 175 A CA 1.496 53.515 52.037 -0.030 0.000 0.628 175 A CB -0.599 18.378 19.000 -0.037 0.000 0.814 175 A HN 0.473 nan 8.150 nan 0.000 0.444 176 L N -0.593 120.620 121.223 -0.016 0.000 2.131 176 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 176 L C 2.760 179.623 176.870 -0.010 0.000 1.092 176 L CA 1.722 56.554 54.840 -0.013 0.000 0.759 176 L CB -0.416 41.639 42.059 -0.007 0.000 0.903 176 L HN 0.686 nan 8.230 nan 0.000 0.435 177 M N -2.025 117.570 119.600 -0.009 0.000 2.556 177 M HA 0.336 4.816 4.480 -0.001 0.000 0.245 177 M C 1.150 177.446 176.300 -0.006 0.000 1.128 177 M CA 0.968 56.264 55.300 -0.007 0.000 1.069 177 M CB 0.101 32.696 32.600 -0.008 0.000 1.469 177 M HN 0.086 nan 8.290 nan 0.000 0.494 178 G N 1.710 110.505 108.800 -0.009 0.000 2.204 178 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.244 178 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.244 178 G C -0.138 174.764 174.900 0.003 0.000 1.062 178 G CA -0.082 45.017 45.100 -0.002 0.000 0.798 178 G HN 0.378 nan 8.290 nan 0.000 0.496 179 V N 0.602 120.508 119.914 -0.013 0.000 2.872 179 V HA 0.073 4.192 4.120 -0.001 0.000 0.307 179 V C 1.697 177.784 176.094 -0.012 0.000 1.072 179 V CA 0.755 63.044 62.300 -0.019 0.000 1.148 179 V CB 0.854 32.648 31.823 -0.049 0.000 0.954 179 V HN 0.451 nan 8.190 nan 0.000 0.490 180 D N 2.780 123.184 120.400 0.006 0.000 2.097 180 D HA 0.029 4.668 4.640 -0.001 0.000 0.197 180 D C 0.307 176.577 176.300 -0.049 0.000 0.984 180 D CA 1.613 55.622 54.000 0.015 0.000 0.826 180 D CB 0.370 41.207 40.800 0.061 0.000 0.973 180 D HN 0.405 nan 8.370 nan 0.000 0.460 181 I N 0.114 120.619 120.570 -0.109 0.000 2.686 181 I HA 0.181 4.350 4.170 -0.001 0.000 0.295 181 I C -0.931 175.042 176.117 -0.239 0.000 1.114 181 I CA -0.815 60.320 61.300 -0.275 0.000 1.038 181 I CB 3.184 40.866 38.000 -0.530 0.000 1.238 181 I HN -0.372 nan 8.210 nan 0.000 0.420 182 V N 3.140 122.905 119.914 -0.248 0.000 2.487 182 V HA 0.487 4.606 4.120 -0.001 0.000 0.298 182 V C -0.164 175.834 176.094 -0.159 0.000 1.028 182 V CA -0.542 61.653 62.300 -0.175 0.000 0.860 182 V CB 1.675 33.431 31.823 -0.112 0.000 0.991 182 V HN 0.763 nan 8.190 nan 0.000 0.427 183 T N 7.367 121.847 114.554 -0.123 0.000 2.794 183 T HA 0.798 5.148 4.350 -0.001 0.000 0.280 183 T C -0.530 174.151 174.700 -0.032 0.000 0.987 183 T CA -0.435 61.653 62.100 -0.021 0.000 0.993 183 T CB 0.450 69.334 68.868 0.026 0.000 0.939 183 T HN 0.764 nan 8.240 nan 0.000 0.449 184 M N 3.860 123.476 119.600 0.026 0.000 2.569 184 M HA 0.662 5.141 4.480 -0.001 0.000 0.279 184 M C -3.099 173.247 176.300 0.077 0.000 1.253 184 M CA -2.478 52.837 55.300 0.024 0.000 0.867 184 M CB 1.845 34.458 32.600 0.021 0.000 1.727 184 M HN 0.186 nan 8.290 nan 0.000 0.467 185 P HA 0.138 nan 4.420 nan 0.000 0.272 185 P C -0.006 177.411 177.300 0.195 0.000 1.223 185 P CA -0.250 62.928 63.100 0.130 0.000 0.784 185 P CB 0.365 32.126 31.700 0.102 0.000 0.923 186 F N 3.090 123.091 119.950 0.085 0.000 2.120 186 F HA -0.265 4.261 4.527 -0.001 0.000 0.300 186 F C 2.182 178.060 175.800 0.129 0.000 1.095 186 F CA 2.256 60.331 58.000 0.124 0.000 1.249 186 F CB -0.889 38.173 39.000 0.104 0.000 0.995 186 F HN 0.360 nan 8.300 nan 0.000 0.480 187 A N -0.398 122.550 122.820 0.214 0.000 1.940 187 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 187 A C 2.329 179.921 177.584 0.014 0.000 1.176 187 A CA 2.098 54.192 52.037 0.095 0.000 0.631 187 A CB -1.385 17.689 19.000 0.123 0.000 0.814 187 A HN 0.280 nan 8.150 nan 0.000 0.446 188 V N -0.462 119.472 119.914 0.033 0.000 2.358 188 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 188 V C 2.445 178.530 176.094 -0.015 0.000 1.047 188 V CA 1.790 64.100 62.300 0.018 0.000 1.035 188 V CB -0.792 31.049 31.823 0.030 0.000 0.658 188 V HN 0.574 nan 8.190 nan 0.000 0.452 189 L N 0.464 121.667 121.223 -0.033 0.000 2.013 189 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 189 L C 2.436 179.274 176.870 -0.053 0.000 1.073 189 L CA 2.015 56.831 54.840 -0.041 0.000 0.753 189 L CB -0.899 41.152 42.059 -0.013 0.000 0.890 189 L HN 0.383 nan 8.230 nan 0.000 0.432 190 E N -0.539 119.527 120.200 -0.223 0.000 2.070 190 E HA -0.309 4.041 4.350 -0.001 0.000 0.197 190 E C 2.202 178.787 176.600 -0.024 0.000 1.004 190 E CA 1.785 58.061 56.400 -0.206 0.000 0.805 190 E CB -0.150 29.410 29.700 -0.234 0.000 0.744 190 E HN 0.509 nan 8.360 nan 0.000 0.451 191 K N 0.497 120.885 120.400 -0.020 0.000 2.103 191 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 191 K C 2.174 178.784 176.600 0.016 0.000 1.048 191 K CA 0.892 57.181 56.287 0.003 0.000 0.930 191 K CB -0.122 32.379 32.500 0.002 0.000 0.716 191 K HN 0.126 nan 8.250 nan 0.000 0.444 192 L N -0.233 120.988 121.223 -0.004 0.000 2.187 192 L HA -0.178 4.161 4.340 -0.001 0.000 0.213 192 L C 1.940 178.729 176.870 -0.137 0.000 1.100 192 L CA 1.084 55.875 54.840 -0.081 0.000 0.765 192 L CB -0.505 41.458 42.059 -0.161 0.000 0.904 192 L HN 0.125 nan 8.230 nan 0.000 0.437 193 F N 0.316 120.151 119.950 -0.191 0.000 2.325 193 F HA -0.050 4.477 4.527 -0.001 0.000 0.299 193 F C 1.443 177.178 175.800 -0.107 0.000 1.090 193 F CA 0.856 58.737 58.000 -0.198 0.000 1.392 193 F CB -0.134 38.689 39.000 -0.295 0.000 1.053 193 F HN -0.044 nan 8.300 nan 0.000 0.521 194 K N 0.087 120.547 120.400 0.101 0.000 2.130 194 K HA 0.316 4.636 4.320 -0.001 0.000 0.268 194 K C -0.748 175.913 176.600 0.103 0.000 0.983 194 K CA -0.435 55.898 56.287 0.076 0.000 0.893 194 K CB 1.520 34.039 32.500 0.031 0.000 1.066 194 K HN -0.011 nan 8.250 nan 0.000 0.450 195 H N 2.781 121.846 119.070 -0.008 0.000 3.123 195 H HA 0.091 4.647 4.556 -0.001 0.000 0.346 195 H C -2.340 172.982 175.328 -0.011 0.000 1.138 195 H CA -1.453 54.586 56.048 -0.015 0.000 1.273 195 H CB 2.386 32.133 29.762 -0.024 0.000 1.926 195 H HN 0.340 nan 8.280 nan 0.000 0.524 196 P HA -0.110 nan 4.420 nan 0.000 0.220 196 P C 1.468 178.843 177.300 0.126 0.000 1.148 196 P CA 0.757 63.867 63.100 0.016 0.000 0.803 196 P CB 0.456 32.114 31.700 -0.071 0.000 0.782 197 M N -0.650 119.143 119.600 0.322 0.000 2.254 197 M HA -0.037 4.443 4.480 -0.001 0.000 0.265 197 M C 1.938 178.289 176.300 0.085 0.000 1.066 197 M CA 1.434 56.840 55.300 0.177 0.000 1.123 197 M CB -1.977 30.700 32.600 0.129 0.000 1.388 197 M HN -0.052 nan 8.290 nan 0.000 0.425 198 T N 0.839 115.454 114.554 0.103 0.000 2.708 198 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 198 T C 1.238 175.963 174.700 0.040 0.000 1.037 198 T CA 1.742 63.867 62.100 0.041 0.000 1.146 198 T CB -0.282 68.615 68.868 0.048 0.000 0.865 198 T HN 0.310 nan 8.240 nan 0.000 0.435 199 D N 0.992 121.425 120.400 0.055 0.000 2.144 199 D HA 0.021 4.661 4.640 -0.001 0.000 0.200 199 D C 2.050 178.372 176.300 0.036 0.000 0.978 199 D CA 0.592 54.617 54.000 0.041 0.000 0.833 199 D CB -0.374 40.447 40.800 0.036 0.000 0.961 199 D HN 0.294 nan 8.370 nan 0.000 0.470 200 L N 0.292 121.536 121.223 0.036 0.000 2.056 200 L HA -0.012 4.328 4.340 -0.001 0.000 0.207 200 L C 2.558 179.442 176.870 0.023 0.000 1.078 200 L CA 1.291 56.147 54.840 0.027 0.000 0.749 200 L CB -0.822 41.252 42.059 0.025 0.000 0.901 200 L HN 0.123 nan 8.230 nan 0.000 0.433 201 G N 0.416 109.229 108.800 0.021 0.000 2.440 201 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 201 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 201 G C 1.612 176.531 174.900 0.032 0.000 1.154 201 G CA 0.731 45.839 45.100 0.014 0.000 0.767 201 G HN 0.264 nan 8.290 nan 0.000 0.552 202 I N 0.511 121.102 120.570 0.035 0.000 2.315 202 I HA -0.125 4.045 4.170 -0.001 0.000 0.248 202 I C 2.788 178.979 176.117 0.124 0.000 1.117 202 I CA 1.158 62.498 61.300 0.066 0.000 1.404 202 I CB -0.153 37.873 38.000 0.044 0.000 1.071 202 I HN 0.293 nan 8.210 nan 0.000 0.419 203 E N -0.116 120.127 120.200 0.071 0.000 2.110 203 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 203 E C 2.293 178.903 176.600 0.016 0.000 0.988 203 E CA 0.766 57.194 56.400 0.047 0.000 0.804 203 E CB -0.173 29.540 29.700 0.021 0.000 0.745 203 E HN 0.144 nan 8.360 nan 0.000 0.458 204 R N -0.176 120.334 120.500 0.017 0.000 2.293 204 R HA -0.103 4.237 4.340 -0.001 0.000 0.219 204 R C 1.636 177.915 176.300 -0.035 0.000 1.091 204 R CA 0.823 56.910 56.100 -0.021 0.000 1.004 204 R CB -0.950 29.342 30.300 -0.013 0.000 0.865 204 R HN 0.319 nan 8.270 nan 0.000 0.469 205 F N -0.106 119.749 119.950 -0.159 0.000 2.104 205 F HA 0.188 4.714 4.527 -0.001 0.000 0.288 205 F C 2.214 177.814 175.800 -0.333 0.000 1.107 205 F CA 1.732 59.584 58.000 -0.247 0.000 1.208 205 F CB -0.259 38.685 39.000 -0.093 0.000 1.033 205 F HN 0.046 nan 8.300 nan 0.000 0.478 206 M N 0.525 120.071 119.600 -0.089 0.000 2.229 206 M HA -0.110 4.369 4.480 -0.001 0.000 0.264 206 M C 2.371 178.573 176.300 -0.164 0.000 1.063 206 M CA 1.811 57.038 55.300 -0.122 0.000 1.114 206 M CB -0.775 31.869 32.600 0.075 0.000 1.387 206 M HN 0.395 nan 8.290 nan 0.000 0.420 207 E N 1.065 121.175 120.200 -0.149 0.000 2.070 207 E HA -0.258 4.091 4.350 -0.001 0.000 0.197 207 E C 1.402 177.882 176.600 -0.199 0.000 1.004 207 E CA 2.102 58.424 56.400 -0.131 0.000 0.805 207 E CB -1.165 28.472 29.700 -0.104 0.000 0.744 207 E HN 0.567 nan 8.360 nan 0.000 0.451 208 D N -0.423 119.745 120.400 -0.386 0.000 2.116 208 D HA -0.157 4.482 4.640 -0.001 0.000 0.193 208 D C 1.743 177.856 176.300 -0.311 0.000 0.998 208 D CA 1.376 55.071 54.000 -0.509 0.000 0.836 208 D CB -0.636 39.555 40.800 -1.015 0.000 0.951 208 D HN 0.802 nan 8.370 nan 0.000 0.449 209 W N 0.745 121.920 121.300 -0.209 0.000 2.678 209 W HA -0.063 4.597 4.660 -0.001 0.000 0.256 209 W C 2.415 178.870 176.519 -0.107 0.000 1.280 209 W CA -0.245 56.992 57.345 -0.181 0.000 1.345 209 W CB 0.089 29.396 29.460 -0.255 0.000 1.118 209 W HN -0.174 nan 8.180 nan 0.000 0.629 210 K N 0.707 121.163 120.400 0.093 0.000 2.026 210 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 210 K C 1.577 178.209 176.600 0.053 0.000 1.048 210 K CA 1.751 58.071 56.287 0.056 0.000 0.929 210 K CB -1.169 31.341 32.500 0.017 0.000 0.713 210 K HN 0.277 nan 8.250 nan 0.000 0.439 211 K N 0.000 120.421 120.400 0.036 0.000 2.780 211 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 211 K CA 0.000 56.311 56.287 0.040 0.000 0.838 211 K CB 0.000 32.502 32.500 0.003 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543