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 2hxs_1_A DATA FIRST_RESID 7 DATA SEQUENCE GSHMRQLKIV VLGDGASGKT SLTTCFAQET FGKQYKQTIG LDFFLRRITL DATA SEQUENCE PGNLNVTLQI WDIGGQTIGG KMLDKYIYGA QGVLLVYDIT NYQSFENLED DATA SEQUENCE WYTVVKKVSE ESETQPLVAL VGNKIDLEHM RTIKPEKHLR FCQENGFSSH DATA SEQUENCE FVSAKTGDSV FLCFQKVAAE ILGIKLNK 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 7 G C 0.000 174.899 174.900 -0.002 0.000 0.946 7 G CA 0.000 45.110 45.100 0.016 0.000 0.502 8 S N -0.724 114.973 115.700 -0.005 0.000 2.546 8 S HA 0.790 5.262 4.470 0.004 0.000 0.272 8 S C -0.766 173.822 174.600 -0.020 0.000 1.140 8 S CA -0.824 57.333 58.200 -0.072 0.000 0.920 8 S CB 1.639 64.792 63.200 -0.078 0.000 1.083 8 S HN 1.677 nan 8.310 nan 0.000 0.476 9 H N 0.567 119.643 119.070 0.010 0.000 2.737 9 H HA 0.723 5.282 4.556 0.004 0.000 0.358 9 H C -0.010 175.326 175.328 0.012 0.000 1.187 9 H CA -1.338 54.716 56.048 0.011 0.000 1.221 9 H CB 0.705 30.472 29.762 0.009 0.000 1.799 9 H HN 0.787 nan 8.280 nan 0.000 0.568 10 M N 1.333 121.075 119.600 0.235 0.000 2.249 10 M HA 0.098 4.580 4.480 0.004 0.000 0.340 10 M C 0.034 176.474 176.300 0.232 0.000 1.166 10 M CA 0.029 55.425 55.300 0.160 0.000 1.115 10 M CB 0.400 33.065 32.600 0.108 0.000 1.606 10 M HN 0.788 nan 8.290 nan 0.000 0.448 11 R N 4.058 124.632 120.500 0.123 0.000 2.198 11 R HA 0.243 4.585 4.340 0.004 0.000 0.339 11 R C -1.185 175.164 176.300 0.082 0.000 1.020 11 R CA -0.252 55.914 56.100 0.109 0.000 0.864 11 R CB 0.841 31.177 30.300 0.060 0.000 1.105 11 R HN 0.779 nan 8.270 nan 0.000 0.463 12 Q N 5.000 124.843 119.800 0.071 0.000 2.353 12 Q HA 0.437 4.780 4.340 0.004 0.000 0.268 12 Q C -1.566 174.450 176.000 0.027 0.000 1.045 12 Q CA -0.751 55.076 55.803 0.040 0.000 0.811 12 Q CB 1.567 30.314 28.738 0.015 0.000 1.305 12 Q HN 0.560 nan 8.270 nan 0.000 0.447 13 L N 3.305 124.544 121.223 0.026 0.000 2.362 13 L HA 0.562 4.905 4.340 0.004 0.000 0.275 13 L C -0.596 176.286 176.870 0.020 0.000 0.998 13 L CA -0.880 53.971 54.840 0.019 0.000 0.820 13 L CB 1.917 43.991 42.059 0.026 0.000 1.270 13 L HN 0.546 nan 8.230 nan 0.000 0.415 14 K N 4.084 124.487 120.400 0.006 0.000 2.227 14 K HA 0.635 4.957 4.320 0.004 0.000 0.280 14 K C -1.160 175.450 176.600 0.016 0.000 1.041 14 K CA -0.337 55.964 56.287 0.024 0.000 0.905 14 K CB 0.936 33.405 32.500 -0.050 0.000 1.068 14 K HN 0.534 nan 8.250 nan 0.000 0.470 15 I N 4.627 125.250 120.570 0.089 0.000 2.466 15 I HA 0.230 4.402 4.170 0.004 0.000 0.289 15 I C -0.771 175.428 176.117 0.137 0.000 1.026 15 I CA -1.150 60.192 61.300 0.070 0.000 1.078 15 I CB 1.988 40.045 38.000 0.096 0.000 1.249 15 I HN 0.344 nan 8.210 nan 0.000 0.429 16 V N 7.671 127.617 119.914 0.053 0.000 2.630 16 V HA 0.539 4.661 4.120 0.004 0.000 0.305 16 V C -0.558 175.565 176.094 0.048 0.000 1.046 16 V CA -0.378 61.983 62.300 0.102 0.000 0.934 16 V CB 2.221 34.057 31.823 0.021 0.000 1.003 16 V HN 0.421 nan 8.190 nan 0.000 0.451 17 V N 7.878 127.842 119.914 0.083 0.000 2.334 17 V HA 0.491 4.613 4.120 0.004 0.000 0.281 17 V C -0.057 175.964 176.094 -0.122 0.000 1.016 17 V CA -0.380 61.912 62.300 -0.015 0.000 0.832 17 V CB 1.065 32.932 31.823 0.072 0.000 0.999 17 V HN 0.688 nan 8.190 nan 0.000 0.439 18 L N 3.881 124.946 121.223 -0.263 0.000 2.313 18 L HA 1.067 5.409 4.340 0.004 0.000 0.268 18 L C 0.614 177.013 176.870 -0.784 0.000 1.010 18 L CA -0.473 54.024 54.840 -0.572 0.000 0.814 18 L CB 2.106 43.880 42.059 -0.476 0.000 1.304 18 L HN 0.842 nan 8.230 nan 0.000 0.441 19 G N 0.202 108.102 108.800 -1.499 0.000 2.351 19 G HA2 0.008 3.970 3.960 0.004 0.000 0.353 19 G HA3 0.008 3.970 3.960 0.004 0.000 0.353 19 G C -1.897 172.607 174.900 -0.661 0.000 1.358 19 G CA -0.952 43.421 45.100 -1.210 0.000 0.995 19 G HN 0.441 nan 8.290 nan 0.000 0.611 20 D N -0.038 120.314 120.400 -0.080 0.000 2.368 20 D HA 0.478 5.120 4.640 0.004 0.000 0.240 20 D C 1.340 177.686 176.300 0.076 0.000 1.169 20 D CA 1.142 55.260 54.000 0.197 0.000 0.906 20 D CB 0.646 41.580 40.800 0.222 0.000 1.187 20 D HN 0.822 nan 8.370 nan 0.000 0.435 21 G N -0.406 108.464 108.800 0.115 0.000 2.484 21 G HA2 0.334 4.297 3.960 0.004 0.000 0.235 21 G HA3 0.334 4.297 3.960 0.004 0.000 0.235 21 G C 0.730 175.669 174.900 0.065 0.000 1.282 21 G CA 0.257 45.402 45.100 0.075 0.000 0.857 21 G HN 0.906 nan 8.290 nan 0.000 0.571 22 A N 0.293 123.143 122.820 0.049 0.000 3.201 22 A HA -0.218 4.104 4.320 0.004 0.000 0.260 22 A C 2.118 179.728 177.584 0.043 0.000 1.222 22 A CA 1.908 53.974 52.037 0.047 0.000 1.124 22 A CB -2.048 16.983 19.000 0.053 0.000 1.155 22 A HN 2.170 nan 8.150 nan 0.000 0.924 23 S N -1.641 114.078 115.700 0.032 0.000 2.461 23 S HA 0.401 4.874 4.470 0.004 0.000 0.228 23 S C 2.123 176.724 174.600 0.003 0.000 1.005 23 S CA 1.457 59.671 58.200 0.023 0.000 0.942 23 S CB 0.150 63.359 63.200 0.015 0.000 0.776 23 S HN 2.554 nan 8.310 nan 0.000 0.514 24 G N 1.112 109.918 108.800 0.010 0.000 2.145 24 G HA2 -0.175 3.788 3.960 0.004 0.000 0.145 24 G HA3 -0.175 3.788 3.960 0.004 0.000 0.145 24 G C 0.591 175.508 174.900 0.029 0.000 1.017 24 G CA 0.121 45.233 45.100 0.020 0.000 0.682 24 G HN 0.442 nan 8.290 nan 0.000 0.504 25 K N -0.220 120.191 120.400 0.018 0.000 2.026 25 K HA -0.066 4.256 4.320 0.004 0.000 0.208 25 K C 2.494 179.153 176.600 0.099 0.000 1.048 25 K CA 1.922 58.230 56.287 0.035 0.000 0.929 25 K CB -0.280 32.216 32.500 -0.007 0.000 0.713 25 K HN 0.304 nan 8.250 nan 0.000 0.439 26 T N 0.814 115.424 114.554 0.094 0.000 2.904 26 T HA -0.066 4.287 4.350 0.004 0.000 0.267 26 T C 2.082 176.857 174.700 0.125 0.000 1.059 26 T CA 1.209 63.385 62.100 0.126 0.000 1.137 26 T CB -0.097 68.834 68.868 0.106 0.000 0.879 26 T HN 0.126 nan 8.240 nan 0.000 0.467 27 S N 1.366 117.123 115.700 0.095 0.000 2.368 27 S HA 0.047 4.520 4.470 0.004 0.000 0.225 27 S C 1.992 176.659 174.600 0.111 0.000 1.030 27 S CA 0.833 59.084 58.200 0.084 0.000 0.999 27 S CB -0.401 62.836 63.200 0.062 0.000 0.844 27 S HN 0.351 nan 8.310 nan 0.000 0.459 28 L N 1.222 122.527 121.223 0.137 0.000 2.056 28 L HA -0.118 4.224 4.340 0.004 0.000 0.207 28 L C 3.008 180.062 176.870 0.307 0.000 1.078 28 L CA 1.618 56.580 54.840 0.203 0.000 0.749 28 L CB -1.130 41.032 42.059 0.172 0.000 0.901 28 L HN 0.490 nan 8.230 nan 0.000 0.433 29 T N -4.509 110.235 114.554 0.317 0.000 2.746 29 T HA -0.180 4.172 4.350 0.004 0.000 0.267 29 T C 1.794 176.663 174.700 0.282 0.000 1.039 29 T CA 1.756 64.107 62.100 0.419 0.000 1.142 29 T CB -0.756 68.406 68.868 0.490 0.000 0.866 29 T HN 0.187 nan 8.240 nan 0.000 0.444 30 T N 1.082 115.727 114.554 0.153 0.000 2.746 30 T HA -0.130 4.223 4.350 0.004 0.000 0.267 30 T C 2.267 176.888 174.700 -0.132 0.000 1.039 30 T CA 1.242 63.330 62.100 -0.020 0.000 1.142 30 T CB -1.079 67.812 68.868 0.037 0.000 0.866 30 T HN 0.632 nan 8.240 nan 0.000 0.444 31 C N 0.855 120.155 119.300 -0.000 0.000 2.413 31 C HA -0.094 4.368 4.460 0.004 0.000 0.276 31 C C 2.304 177.297 174.990 0.005 0.000 1.248 31 C CA 0.454 59.467 59.018 -0.010 0.000 1.742 31 C CB -1.609 26.191 27.740 0.100 0.000 2.017 31 C HN 0.564 nan 8.230 nan 0.000 0.481 32 F N 1.777 121.679 119.950 -0.080 0.000 2.259 32 F HA 0.164 4.692 4.527 0.001 0.000 0.298 32 F C 2.232 177.914 175.800 -0.197 0.000 1.088 32 F CA 1.341 59.269 58.000 -0.119 0.000 1.358 32 F CB -0.512 38.261 39.000 -0.377 0.000 1.040 32 F HN 0.231 nan 8.300 nan 0.000 0.505 33 A N -0.246 122.307 122.820 -0.445 0.000 2.014 33 A HA -0.163 4.159 4.320 0.004 0.000 0.218 33 A C 2.205 179.251 177.584 -0.896 0.000 1.163 33 A CA 1.158 52.631 52.037 -0.940 0.000 0.652 33 A CB -0.758 17.444 19.000 -1.331 0.000 0.808 33 A HN 0.454 nan 8.150 nan 0.000 0.449 34 Q N 0.174 119.378 119.800 -0.994 0.000 2.135 34 Q HA -0.246 4.097 4.340 0.004 0.000 0.204 34 Q C 1.803 177.285 176.000 -0.863 0.000 0.981 34 Q CA 2.130 57.071 55.803 -1.438 0.000 0.856 34 Q CB -0.227 27.944 28.738 -0.945 0.000 0.902 34 Q HN 0.691 nan 8.270 nan 0.000 0.425 35 E N -0.291 119.598 120.200 -0.519 0.000 2.265 35 E HA -0.106 4.247 4.350 0.004 0.000 0.196 35 E C 1.459 177.933 176.600 -0.210 0.000 0.996 35 E CA 1.627 57.841 56.400 -0.310 0.000 0.832 35 E CB -0.149 29.395 29.700 -0.260 0.000 0.756 35 E HN 0.479 nan 8.360 nan 0.000 0.491 36 T N -2.077 112.351 114.554 -0.210 0.000 3.086 36 T HA 0.134 4.487 4.350 0.004 0.000 0.250 36 T C 0.386 175.177 174.700 0.152 0.000 1.074 36 T CA -0.534 61.558 62.100 -0.013 0.000 0.988 36 T CB -0.366 68.540 68.868 0.063 0.000 0.988 36 T HN -0.125 nan 8.240 nan 0.000 0.530 37 F N 2.987 122.829 119.950 -0.179 0.000 2.607 37 F HA 0.474 5.005 4.527 0.007 0.000 0.374 37 F C 1.684 177.446 175.800 -0.062 0.000 1.104 37 F CA 0.693 58.594 58.000 -0.166 0.000 1.296 37 F CB -0.206 38.646 39.000 -0.246 0.000 1.085 37 F HN 0.605 nan 8.300 nan 0.000 0.584 38 G N 3.719 112.588 108.800 0.116 0.000 2.358 38 G HA2 -0.191 3.772 3.960 0.004 0.000 0.198 38 G HA3 -0.191 3.772 3.960 0.004 0.000 0.198 38 G C 0.847 175.783 174.900 0.060 0.000 1.220 38 G CA -0.199 44.934 45.100 0.056 0.000 1.187 38 G HN 0.477 nan 8.290 nan 0.000 0.544 39 K N 0.181 120.607 120.400 0.043 0.000 2.063 39 K HA -0.155 4.168 4.320 0.004 0.000 0.208 39 K C 2.582 179.211 176.600 0.048 0.000 1.048 39 K CA 2.050 58.356 56.287 0.032 0.000 0.928 39 K CB -0.127 32.387 32.500 0.024 0.000 0.713 39 K HN 0.514 nan 8.250 nan 0.000 0.442 40 Q N -0.067 119.780 119.800 0.079 0.000 2.020 40 Q HA -0.184 4.159 4.340 0.004 0.000 0.198 40 Q C 2.047 178.119 176.000 0.120 0.000 0.974 40 Q CA 1.223 57.082 55.803 0.092 0.000 0.829 40 Q CB -0.179 28.622 28.738 0.104 0.000 0.894 40 Q HN 0.324 nan 8.270 nan 0.000 0.433 41 Y N 1.277 121.598 120.300 0.035 0.000 2.256 41 Y HA -0.186 4.367 4.550 0.005 0.000 0.288 41 Y C 1.680 177.552 175.900 -0.047 0.000 1.155 41 Y CA 1.734 59.845 58.100 0.018 0.000 1.203 41 Y CB 0.175 38.661 38.460 0.044 0.000 0.980 41 Y HN 0.053 nan 8.280 nan 0.000 0.530 42 K N -0.071 120.340 120.400 0.017 0.000 2.283 42 K HA -0.219 4.104 4.320 0.004 0.000 0.202 42 K C 2.178 178.706 176.600 -0.120 0.000 1.048 42 K CA 1.084 57.327 56.287 -0.074 0.000 0.948 42 K CB -0.197 32.283 32.500 -0.033 0.000 0.742 42 K HN 0.423 nan 8.250 nan 0.000 0.458 43 Q N 0.889 120.636 119.800 -0.088 0.000 2.173 43 Q HA -0.179 4.163 4.340 0.004 0.000 0.208 43 Q C 0.896 176.804 176.000 -0.153 0.000 0.989 43 Q CA 2.123 57.877 55.803 -0.081 0.000 0.872 43 Q CB 0.016 28.738 28.738 -0.027 0.000 0.909 43 Q HN 0.389 nan 8.270 nan 0.000 0.420 44 T N -2.002 112.398 114.554 -0.257 0.000 3.252 44 T HA 0.307 4.659 4.350 0.004 0.000 0.286 44 T C 0.218 174.638 174.700 -0.466 0.000 1.013 44 T CA -0.578 61.286 62.100 -0.393 0.000 0.914 44 T CB 0.007 68.601 68.868 -0.456 0.000 1.131 44 T HN 0.112 nan 8.240 nan 0.000 0.529 45 I N 2.579 122.919 120.570 -0.384 0.000 2.648 45 I HA 0.458 4.630 4.170 0.004 0.000 0.284 45 I C 1.448 177.413 176.117 -0.253 0.000 1.153 45 I CA 1.104 62.201 61.300 -0.338 0.000 1.426 45 I CB 0.018 37.888 38.000 -0.217 0.000 1.381 45 I HN 0.618 nan 8.210 nan 0.000 0.571 46 G N 5.690 114.364 108.800 -0.210 0.000 2.168 46 G HA2 -0.232 3.730 3.960 0.004 0.000 0.263 46 G HA3 -0.232 3.730 3.960 0.004 0.000 0.263 46 G C 0.258 175.033 174.900 -0.207 0.000 0.977 46 G CA 0.549 45.555 45.100 -0.156 0.000 0.659 46 G HN 0.576 nan 8.290 nan 0.000 0.533 47 L N -0.430 120.586 121.223 -0.346 0.000 2.448 47 L HA 0.451 4.793 4.340 0.004 0.000 0.258 47 L C 1.186 177.776 176.870 -0.467 0.000 1.104 47 L CA -0.886 53.662 54.840 -0.487 0.000 0.800 47 L CB 0.367 41.900 42.059 -0.877 0.000 1.241 47 L HN -0.157 nan 8.230 nan 0.000 0.472 48 D N -0.007 120.075 120.400 -0.530 0.000 2.350 48 D HA 0.017 4.659 4.640 0.004 0.000 0.216 48 D C -0.214 175.801 176.300 -0.476 0.000 0.968 48 D CA 1.147 54.922 54.000 -0.375 0.000 0.894 48 D CB -0.003 40.581 40.800 -0.360 0.000 0.909 48 D HN 0.307 nan 8.370 nan 0.000 0.520 49 F N -1.037 118.540 119.950 -0.622 0.000 2.715 49 F HA 0.599 5.128 4.527 0.003 0.000 0.318 49 F C -1.092 174.535 175.800 -0.288 0.000 1.141 49 F CA -1.942 55.656 58.000 -0.672 0.000 0.950 49 F CB 0.725 38.914 39.000 -1.352 0.000 1.374 49 F HN -0.218 nan 8.300 nan 0.000 0.477 50 F N -0.282 119.695 119.950 0.044 0.000 2.640 50 F HA 0.891 5.420 4.527 0.003 0.000 0.324 50 F C -1.976 173.948 175.800 0.205 0.000 1.077 50 F CA -1.676 56.350 58.000 0.042 0.000 0.965 50 F CB 1.585 40.613 39.000 0.046 0.000 1.351 50 F HN 0.519 nan 8.300 nan 0.000 0.487 51 L N 2.067 123.497 121.223 0.345 0.000 2.329 51 L HA 0.678 5.020 4.340 0.004 0.000 0.279 51 L C -0.572 176.499 176.870 0.334 0.000 1.014 51 L CA -0.838 54.133 54.840 0.219 0.000 0.814 51 L CB 2.115 44.280 42.059 0.177 0.000 1.257 51 L HN 0.805 nan 8.230 nan 0.000 0.424 52 R N 2.549 123.179 120.500 0.218 0.000 2.533 52 R HA 0.397 4.739 4.340 0.004 0.000 0.288 52 R C -1.029 175.341 176.300 0.118 0.000 1.039 52 R CA -0.747 55.444 56.100 0.152 0.000 0.909 52 R CB 1.940 32.262 30.300 0.037 0.000 1.195 52 R HN 0.627 nan 8.270 nan 0.000 0.438 53 R N 5.495 126.049 120.500 0.090 0.000 2.357 53 R HA 0.403 4.746 4.340 0.004 0.000 0.296 53 R C -0.278 176.088 176.300 0.110 0.000 1.052 53 R CA -0.301 55.855 56.100 0.094 0.000 0.988 53 R CB 0.586 30.931 30.300 0.073 0.000 1.025 53 R HN 0.660 nan 8.270 nan 0.000 0.469 54 I N -0.619 120.034 120.570 0.139 0.000 2.892 54 I HA 0.507 4.680 4.170 0.004 0.000 0.306 54 I C -1.018 175.180 176.117 0.135 0.000 1.078 54 I CA -0.857 60.550 61.300 0.178 0.000 1.032 54 I CB 2.768 40.922 38.000 0.256 0.000 1.229 54 I HN 0.364 nan 8.210 nan 0.000 0.435 55 T N 5.384 120.021 114.554 0.139 0.000 2.788 55 T HA 0.530 4.882 4.350 0.004 0.000 0.296 55 T C -0.050 174.718 174.700 0.114 0.000 1.009 55 T CA -0.379 61.783 62.100 0.104 0.000 0.949 55 T CB 0.668 69.585 68.868 0.081 0.000 0.946 55 T HN 0.362 nan 8.240 nan 0.000 0.453 56 L N 4.354 125.633 121.223 0.093 0.000 2.453 56 L HA 0.346 4.689 4.340 0.004 0.000 0.261 56 L C -1.945 174.968 176.870 0.072 0.000 1.179 56 L CA -2.363 52.528 54.840 0.086 0.000 0.813 56 L CB 0.143 42.240 42.059 0.064 0.000 1.110 56 L HN 0.285 nan 8.230 nan 0.000 0.466 57 P HA -0.037 nan 4.420 nan 0.000 0.264 57 P C 0.486 177.811 177.300 0.043 0.000 1.179 57 P CA 0.914 64.048 63.100 0.056 0.000 0.763 57 P CB 0.403 32.136 31.700 0.054 0.000 0.806 58 G N 2.559 111.381 108.800 0.036 0.000 2.137 58 G HA2 -0.311 3.651 3.960 0.004 0.000 0.237 58 G HA3 -0.311 3.651 3.960 0.004 0.000 0.237 58 G C 0.281 175.198 174.900 0.028 0.000 1.002 58 G CA 0.103 45.220 45.100 0.029 0.000 0.702 58 G HN 0.743 nan 8.290 nan 0.000 0.515 59 N N -1.176 117.544 118.700 0.034 0.000 2.705 59 N HA -0.165 4.577 4.740 0.004 0.000 0.255 59 N C 0.122 175.651 175.510 0.032 0.000 1.008 59 N CA 0.637 53.707 53.050 0.033 0.000 0.742 59 N CB -0.574 37.930 38.487 0.027 0.000 0.906 59 N HN 0.599 nan 8.380 nan 0.000 0.541 60 L N 0.767 122.013 121.223 0.037 0.000 2.270 60 L HA 0.276 4.618 4.340 0.004 0.000 0.286 60 L C 0.189 177.086 176.870 0.045 0.000 1.059 60 L CA -0.568 54.293 54.840 0.035 0.000 0.839 60 L CB 0.512 42.592 42.059 0.034 0.000 1.221 60 L HN 0.162 nan 8.230 nan 0.000 0.431 61 N N 3.261 121.985 118.700 0.040 0.000 2.458 61 N HA 0.382 5.125 4.740 0.004 0.000 0.270 61 N C -0.606 174.935 175.510 0.052 0.000 1.102 61 N CA -0.051 53.028 53.050 0.049 0.000 0.967 61 N CB 2.160 40.672 38.487 0.041 0.000 1.078 61 N HN 0.177 nan 8.380 nan 0.000 0.471 62 V N 1.180 121.133 119.914 0.066 0.000 2.841 62 V HA 0.389 4.512 4.120 0.004 0.000 0.310 62 V C 0.123 176.265 176.094 0.081 0.000 1.090 62 V CA -0.823 61.517 62.300 0.068 0.000 0.930 62 V CB 2.269 34.131 31.823 0.065 0.000 1.014 62 V HN 0.493 nan 8.190 nan 0.000 0.425 63 T N 5.349 119.948 114.554 0.074 0.000 2.767 63 T HA 0.599 4.952 4.350 0.004 0.000 0.284 63 T C -0.271 174.473 174.700 0.074 0.000 0.973 63 T CA -0.251 61.897 62.100 0.079 0.000 0.996 63 T CB 0.598 69.506 68.868 0.067 0.000 0.927 63 T HN 0.383 nan 8.240 nan 0.000 0.456 64 L N 3.631 124.914 121.223 0.099 0.000 2.276 64 L HA 0.441 4.784 4.340 0.004 0.000 0.286 64 L C 0.561 177.439 176.870 0.013 0.000 1.061 64 L CA -0.553 54.338 54.840 0.085 0.000 0.807 64 L CB 1.041 43.200 42.059 0.166 0.000 1.177 64 L HN 0.515 nan 8.230 nan 0.000 0.429 65 Q N 4.467 124.256 119.800 -0.018 0.000 2.400 65 Q HA 0.374 4.716 4.340 0.004 0.000 0.255 65 Q C -1.150 174.838 176.000 -0.020 0.000 1.008 65 Q CA -0.693 55.054 55.803 -0.094 0.000 0.841 65 Q CB 1.167 29.826 28.738 -0.131 0.000 1.220 65 Q HN 0.468 nan 8.270 nan 0.000 0.474 66 I N 4.160 124.564 120.570 -0.277 0.000 2.339 66 I HA 0.279 4.452 4.170 0.004 0.000 0.290 66 I C -0.879 175.213 176.117 -0.042 0.000 0.994 66 I CA -0.525 60.659 61.300 -0.195 0.000 1.191 66 I CB 0.439 38.063 38.000 -0.627 0.000 1.343 66 I HN 0.631 nan 8.210 nan 0.000 0.458 67 W N 4.582 125.914 121.300 0.054 0.000 2.361 67 W HA 0.333 4.995 4.660 0.003 0.000 0.314 67 W C 0.187 176.849 176.519 0.238 0.000 1.041 67 W CA -0.535 56.930 57.345 0.200 0.000 1.241 67 W CB 0.799 30.393 29.460 0.223 0.000 1.279 67 W HN 0.353 nan 8.180 nan 0.000 0.436 68 D N 3.761 124.429 120.400 0.447 0.000 2.249 68 D HA 0.122 4.764 4.640 0.004 0.000 0.246 68 D C 1.090 177.570 176.300 0.300 0.000 1.114 68 D CA -0.436 53.752 54.000 0.313 0.000 0.854 68 D CB 1.111 42.073 40.800 0.271 0.000 1.132 68 D HN 0.505 nan 8.370 nan 0.000 0.461 69 I N 1.340 121.958 120.570 0.081 0.000 3.334 69 I HA 0.212 4.384 4.170 0.004 0.000 0.282 69 I C 1.243 177.261 176.117 -0.164 0.000 1.313 69 I CA 0.278 61.413 61.300 -0.275 0.000 1.396 69 I CB -0.659 37.166 38.000 -0.290 0.000 1.054 69 I HN 0.502 nan 8.210 nan 0.000 0.495 70 G N 1.757 110.561 108.800 0.007 0.000 2.556 70 G HA2 -0.344 3.618 3.960 0.004 0.000 0.283 70 G HA3 -0.344 3.618 3.960 0.004 0.000 0.283 70 G C 0.722 175.634 174.900 0.020 0.000 1.177 70 G CA 0.136 45.257 45.100 0.036 0.000 0.978 70 G HN 0.695 nan 8.290 nan 0.000 0.554 71 G N 0.336 109.156 108.800 0.032 0.000 3.141 71 G HA2 0.432 4.394 3.960 0.004 0.000 0.218 71 G HA3 0.432 4.394 3.960 0.004 0.000 0.218 71 G C 0.674 175.610 174.900 0.060 0.000 1.170 71 G CA 0.896 46.026 45.100 0.050 0.000 0.769 71 G HN 0.755 nan 8.290 nan 0.000 0.546 72 Q N 1.147 120.965 119.800 0.030 0.000 2.364 72 Q HA 0.348 4.691 4.340 0.004 0.000 0.267 72 Q C 0.653 176.763 176.000 0.183 0.000 0.999 72 Q CA 0.116 55.954 55.803 0.058 0.000 0.886 72 Q CB 0.852 29.571 28.738 -0.031 0.000 1.243 72 Q HN 0.339 nan 8.270 nan 0.000 0.415 73 T N -1.943 112.692 114.554 0.135 0.000 2.897 73 T HA 0.367 4.720 4.350 0.004 0.000 0.278 73 T C 1.254 175.911 174.700 -0.072 0.000 0.981 73 T CA -0.759 61.400 62.100 0.098 0.000 0.973 73 T CB 0.563 69.439 68.868 0.013 0.000 1.092 73 T HN 0.538 nan 8.240 nan 0.000 0.543 74 I N 0.597 120.896 120.570 -0.452 0.000 2.264 74 I HA -0.028 4.145 4.170 0.004 0.000 0.248 74 I C 2.440 178.406 176.117 -0.253 0.000 1.111 74 I CA 1.720 62.646 61.300 -0.624 0.000 1.382 74 I CB -0.507 36.993 38.000 -0.833 0.000 1.060 74 I HN 0.929 nan 8.210 nan 0.000 0.418 75 G N 0.359 109.060 108.800 -0.164 0.000 3.314 75 G HA2 0.232 4.194 3.960 0.004 0.000 0.238 75 G HA3 0.232 4.194 3.960 0.004 0.000 0.238 75 G C 0.693 175.577 174.900 -0.026 0.000 1.184 75 G CA 0.009 45.060 45.100 -0.082 0.000 0.806 75 G HN 0.408 nan 8.290 nan 0.000 0.536 76 G N 0.566 109.363 108.800 -0.006 0.000 2.398 76 G HA2 0.336 4.298 3.960 0.004 0.000 0.246 76 G HA3 0.336 4.298 3.960 0.004 0.000 0.246 76 G C 0.887 175.820 174.900 0.055 0.000 1.289 76 G CA -0.329 44.791 45.100 0.034 0.000 0.869 76 G HN 0.465 nan 8.290 nan 0.000 0.543 77 K N 1.309 121.744 120.400 0.058 0.000 2.487 77 K HA 0.127 4.449 4.320 0.004 0.000 0.192 77 K C 1.119 177.775 176.600 0.094 0.000 1.027 77 K CA 0.311 56.635 56.287 0.062 0.000 1.054 77 K CB 0.151 32.678 32.500 0.044 0.000 0.824 77 K HN 0.384 nan 8.250 nan 0.000 0.510 78 M N 0.489 120.169 119.600 0.134 0.000 2.371 78 M HA 0.106 4.589 4.480 0.004 0.000 0.246 78 M C 1.302 177.796 176.300 0.323 0.000 1.103 78 M CA 0.129 55.558 55.300 0.215 0.000 1.010 78 M CB -0.131 32.622 32.600 0.256 0.000 1.457 78 M HN 0.187 nan 8.290 nan 0.000 0.486 79 L N 1.719 123.082 121.223 0.234 0.000 2.191 79 L HA -0.158 4.184 4.340 0.004 0.000 0.212 79 L C 1.462 178.533 176.870 0.336 0.000 1.103 79 L CA 1.937 56.934 54.840 0.262 0.000 0.769 79 L CB -0.551 41.606 42.059 0.163 0.000 0.908 79 L HN 0.163 nan 8.230 nan 0.000 0.438 80 D N 0.041 120.603 120.400 0.271 0.000 2.149 80 D HA -0.238 4.405 4.640 0.004 0.000 0.198 80 D C 2.065 178.511 176.300 0.244 0.000 0.990 80 D CA 1.705 55.898 54.000 0.321 0.000 0.839 80 D CB -0.186 40.680 40.800 0.111 0.000 0.948 80 D HN 0.574 nan 8.370 nan 0.000 0.460 81 K N -0.238 120.243 120.400 0.135 0.000 2.283 81 K HA -0.139 4.183 4.320 0.004 0.000 0.202 81 K C 1.657 178.042 176.600 -0.358 0.000 1.048 81 K CA 0.913 57.161 56.287 -0.066 0.000 0.948 81 K CB -0.410 32.056 32.500 -0.057 0.000 0.742 81 K HN 0.222 nan 8.250 nan 0.000 0.458 82 Y N 1.215 121.428 120.300 -0.146 0.000 2.243 82 Y HA 0.045 4.598 4.550 0.004 0.000 0.293 82 Y C 2.157 177.843 175.900 -0.355 0.000 1.124 82 Y CA 0.807 58.725 58.100 -0.303 0.000 1.159 82 Y CB 0.039 38.522 38.460 0.038 0.000 1.008 82 Y HN -0.070 nan 8.280 nan 0.000 0.527 83 I N -2.103 118.478 120.570 0.018 0.000 2.628 83 I HA -0.124 4.049 4.170 0.004 0.000 0.255 83 I C 0.029 176.047 176.117 -0.165 0.000 1.119 83 I CA 0.040 61.298 61.300 -0.070 0.000 1.448 83 I CB -0.240 37.739 38.000 -0.035 0.000 1.133 83 I HN -0.015 nan 8.210 nan 0.000 0.438 84 Y N 1.677 121.900 120.300 -0.129 0.000 2.610 84 Y HA 0.215 4.767 4.550 0.004 0.000 0.332 84 Y C 1.539 177.322 175.900 -0.195 0.000 1.201 84 Y CA 1.009 59.031 58.100 -0.131 0.000 1.465 84 Y CB 0.145 38.544 38.460 -0.100 0.000 1.283 84 Y HN 0.313 nan 8.280 nan 0.000 0.563 85 G N 1.292 110.067 108.800 -0.042 0.000 2.184 85 G HA2 -0.263 3.700 3.960 0.004 0.000 0.264 85 G HA3 -0.263 3.700 3.960 0.004 0.000 0.264 85 G C 0.248 175.064 174.900 -0.140 0.000 0.975 85 G CA -0.085 44.961 45.100 -0.089 0.000 0.642 85 G HN 1.080 nan 8.290 nan 0.000 0.536 86 A N 0.035 122.751 122.820 -0.173 0.000 2.396 86 A HA 0.647 4.969 4.320 0.004 0.000 0.279 86 A C 1.149 178.673 177.584 -0.100 0.000 1.165 86 A CA 0.932 52.873 52.037 -0.160 0.000 0.824 86 A CB 0.283 19.182 19.000 -0.169 0.000 1.100 86 A HN 0.527 nan 8.150 nan 0.000 0.516 87 Q N 2.107 121.864 119.800 -0.072 0.000 2.245 87 Q HA 0.104 4.446 4.340 0.004 0.000 0.201 87 Q C 0.976 176.949 176.000 -0.046 0.000 0.955 87 Q CA 0.943 56.717 55.803 -0.048 0.000 0.870 87 Q CB 0.298 29.017 28.738 -0.032 0.000 0.945 87 Q HN 0.829 nan 8.270 nan 0.000 0.461 88 G N -0.354 108.414 108.800 -0.053 0.000 2.524 88 G HA2 0.555 4.517 3.960 0.004 0.000 0.310 88 G HA3 0.555 4.517 3.960 0.004 0.000 0.310 88 G C -1.489 173.363 174.900 -0.080 0.000 1.279 88 G CA -0.376 44.684 45.100 -0.067 0.000 0.974 88 G HN -0.049 nan 8.290 nan 0.000 0.484 89 V N 2.220 122.070 119.914 -0.107 0.000 2.577 89 V HA 0.417 4.540 4.120 0.004 0.000 0.303 89 V C -0.268 175.708 176.094 -0.198 0.000 1.042 89 V CA -0.633 61.595 62.300 -0.121 0.000 0.872 89 V CB 1.620 33.390 31.823 -0.089 0.000 0.998 89 V HN 0.633 nan 8.190 nan 0.000 0.423 90 L N 5.659 126.755 121.223 -0.212 0.000 2.264 90 L HA 0.544 4.886 4.340 0.004 0.000 0.289 90 L C -0.543 176.166 176.870 -0.268 0.000 1.044 90 L CA -0.445 54.227 54.840 -0.280 0.000 0.807 90 L CB 1.305 43.174 42.059 -0.317 0.000 1.192 90 L HN 0.443 nan 8.230 nan 0.000 0.425 91 L N 5.041 126.077 121.223 -0.312 0.000 2.270 91 L HA 0.362 4.705 4.340 0.004 0.000 0.286 91 L C -0.310 176.464 176.870 -0.160 0.000 1.059 91 L CA -0.514 54.158 54.840 -0.279 0.000 0.839 91 L CB 1.225 43.055 42.059 -0.382 0.000 1.221 91 L HN 0.333 nan 8.230 nan 0.000 0.431 92 V N 3.925 123.741 119.914 -0.164 0.000 2.439 92 V HA 0.393 4.516 4.120 0.004 0.000 0.282 92 V C -0.353 175.771 176.094 0.051 0.000 1.039 92 V CA -0.551 61.700 62.300 -0.081 0.000 0.913 92 V CB 1.050 32.795 31.823 -0.131 0.000 0.983 92 V HN 0.576 nan 8.190 nan 0.000 0.460 93 Y N 1.116 121.419 120.300 0.005 0.000 2.634 93 Y HA 0.778 5.331 4.550 0.005 0.000 0.340 93 Y C -0.742 175.211 175.900 0.089 0.000 1.058 93 Y CA -1.573 56.567 58.100 0.066 0.000 1.081 93 Y CB 1.573 40.138 38.460 0.174 0.000 1.295 93 Y HN 0.509 nan 8.280 nan 0.000 0.487 94 D N 2.456 122.919 120.400 0.106 0.000 2.317 94 D HA 0.135 4.778 4.640 0.004 0.000 0.234 94 D C 1.010 177.379 176.300 0.114 0.000 1.112 94 D CA -0.620 53.393 54.000 0.021 0.000 0.840 94 D CB 1.091 41.936 40.800 0.076 0.000 1.078 94 D HN 0.793 nan 8.370 nan 0.000 0.486 95 I N 1.549 122.108 120.570 -0.019 0.000 2.850 95 I HA -0.127 4.046 4.170 0.004 0.000 0.266 95 I C 1.236 177.438 176.117 0.142 0.000 1.257 95 I CA 1.309 62.693 61.300 0.141 0.000 1.465 95 I CB -0.475 37.570 38.000 0.075 0.000 1.091 95 I HN 0.334 nan 8.210 nan 0.000 0.467 96 T N -2.072 112.539 114.554 0.096 0.000 3.086 96 T HA 0.127 4.479 4.350 0.004 0.000 0.250 96 T C 0.599 175.366 174.700 0.111 0.000 1.074 96 T CA -0.323 61.822 62.100 0.074 0.000 0.988 96 T CB -0.425 68.457 68.868 0.024 0.000 0.988 96 T HN 0.388 nan 8.240 nan 0.000 0.530 97 N N 0.571 119.369 118.700 0.162 0.000 2.623 97 N HA 0.174 4.916 4.740 0.004 0.000 0.256 97 N C -0.077 175.560 175.510 0.211 0.000 1.045 97 N CA -0.846 52.306 53.050 0.171 0.000 0.863 97 N CB 1.001 39.572 38.487 0.141 0.000 1.182 97 N HN 0.191 nan 8.380 nan 0.000 0.523 98 Y N 3.285 123.655 120.300 0.116 0.000 2.165 98 Y HA -0.203 4.349 4.550 0.004 0.000 0.286 98 Y C 2.068 178.059 175.900 0.153 0.000 1.155 98 Y CA 2.057 60.229 58.100 0.120 0.000 1.164 98 Y CB 0.223 38.721 38.460 0.064 0.000 0.978 98 Y HN 0.598 nan 8.280 nan 0.000 0.513 99 Q N 0.426 120.246 119.800 0.033 0.000 2.170 99 Q HA -0.163 4.180 4.340 0.004 0.000 0.203 99 Q C 2.462 178.435 176.000 -0.045 0.000 0.976 99 Q CA 1.967 57.747 55.803 -0.039 0.000 0.858 99 Q CB -0.537 28.255 28.738 0.090 0.000 0.907 99 Q HN 0.592 nan 8.270 nan 0.000 0.433 100 S N -1.087 114.645 115.700 0.054 0.000 2.399 100 S HA -0.148 4.324 4.470 0.004 0.000 0.231 100 S C 1.822 176.478 174.600 0.093 0.000 1.022 100 S CA 0.923 59.195 58.200 0.121 0.000 0.983 100 S CB -0.666 62.646 63.200 0.186 0.000 0.803 100 S HN 0.487 nan 8.310 nan 0.000 0.480 101 F N 2.367 122.196 119.950 -0.203 0.000 2.128 101 F HA 0.135 4.664 4.527 0.004 0.000 0.295 101 F C 2.505 178.008 175.800 -0.495 0.000 1.100 101 F CA 1.619 59.328 58.000 -0.485 0.000 1.260 101 F CB -0.548 38.040 39.000 -0.686 0.000 1.009 101 F HN 0.281 nan 8.300 nan 0.000 0.476 102 E N 0.112 120.007 120.200 -0.509 0.000 2.085 102 E HA -0.265 4.087 4.350 0.004 0.000 0.194 102 E C 1.680 178.085 176.600 -0.324 0.000 0.994 102 E CA 1.553 57.660 56.400 -0.489 0.000 0.801 102 E CB -0.210 29.246 29.700 -0.407 0.000 0.743 102 E HN 0.363 nan 8.360 nan 0.000 0.453 103 N N 0.397 119.000 118.700 -0.160 0.000 2.520 103 N HA -0.091 4.651 4.740 0.004 0.000 0.185 103 N C 1.656 177.237 175.510 0.119 0.000 1.068 103 N CA 0.446 53.490 53.050 -0.011 0.000 0.911 103 N CB -0.083 38.462 38.487 0.096 0.000 0.961 103 N HN 0.283 nan 8.380 nan 0.000 0.446 104 L N 0.487 121.722 121.223 0.019 0.000 2.191 104 L HA -0.154 4.189 4.340 0.004 0.000 0.212 104 L C 2.259 179.270 176.870 0.235 0.000 1.103 104 L CA 0.878 55.817 54.840 0.166 0.000 0.769 104 L CB -0.255 41.812 42.059 0.013 0.000 0.908 104 L HN 0.086 nan 8.230 nan 0.000 0.438 105 E N 0.667 120.891 120.200 0.041 0.000 2.085 105 E HA -0.240 4.112 4.350 0.004 0.000 0.194 105 E C 1.686 178.384 176.600 0.163 0.000 0.994 105 E CA 1.619 58.121 56.400 0.170 0.000 0.801 105 E CB 0.023 29.721 29.700 -0.004 0.000 0.743 105 E HN 0.386 nan 8.360 nan 0.000 0.453 106 D N -0.983 119.445 120.400 0.046 0.000 2.149 106 D HA -0.132 4.510 4.640 0.004 0.000 0.201 106 D C 1.641 177.888 176.300 -0.088 0.000 0.972 106 D CA 0.773 54.732 54.000 -0.067 0.000 0.835 106 D CB -0.504 40.191 40.800 -0.176 0.000 0.966 106 D HN 0.355 nan 8.370 nan 0.000 0.476 107 W N 0.461 121.784 121.300 0.038 0.000 2.358 107 W HA -0.206 4.457 4.660 0.006 0.000 0.303 107 W C 2.282 178.856 176.519 0.091 0.000 1.208 107 W CA 0.437 57.807 57.345 0.041 0.000 1.274 107 W CB -0.699 28.776 29.460 0.025 0.000 1.138 107 W HN 0.021 nan 8.180 nan 0.000 0.515 108 Y N 1.054 121.486 120.300 0.219 0.000 2.352 108 Y HA -0.193 4.360 4.550 0.005 0.000 0.292 108 Y C 2.367 178.320 175.900 0.089 0.000 1.136 108 Y CA 1.860 60.048 58.100 0.148 0.000 1.227 108 Y CB -0.881 37.711 38.460 0.221 0.000 0.991 108 Y HN -0.206 nan 8.280 nan 0.000 0.545 109 T N -0.434 114.103 114.554 -0.028 0.000 2.720 109 T HA -0.174 4.178 4.350 0.004 0.000 0.268 109 T C 2.119 176.732 174.700 -0.145 0.000 1.037 109 T CA 1.762 63.776 62.100 -0.143 0.000 1.144 109 T CB -0.668 68.151 68.868 -0.081 0.000 0.864 109 T HN 0.191 nan 8.240 nan 0.000 0.444 110 V N 1.140 121.007 119.914 -0.078 0.000 2.358 110 V HA -0.135 3.988 4.120 0.004 0.000 0.246 110 V C 2.653 178.692 176.094 -0.091 0.000 1.047 110 V CA 1.220 63.479 62.300 -0.068 0.000 1.035 110 V CB -0.740 31.072 31.823 -0.019 0.000 0.658 110 V HN 0.317 nan 8.190 nan 0.000 0.452 111 V N -0.146 119.733 119.914 -0.058 0.000 2.332 111 V HA -0.298 3.825 4.120 0.004 0.000 0.248 111 V C 2.452 178.432 176.094 -0.189 0.000 1.055 111 V CA 2.084 64.333 62.300 -0.084 0.000 1.038 111 V CB -0.750 31.115 31.823 0.070 0.000 0.651 111 V HN 0.537 nan 8.190 nan 0.000 0.450 112 K N -0.149 120.051 120.400 -0.333 0.000 2.097 112 K HA -0.177 4.145 4.320 0.004 0.000 0.206 112 K C 2.277 178.759 176.600 -0.197 0.000 1.049 112 K CA 1.335 57.431 56.287 -0.319 0.000 0.933 112 K CB -0.199 32.027 32.500 -0.457 0.000 0.717 112 K HN 0.431 nan 8.250 nan 0.000 0.442 113 K N 0.528 120.825 120.400 -0.172 0.000 2.026 113 K HA -0.104 4.218 4.320 0.004 0.000 0.208 113 K C 2.104 178.625 176.600 -0.131 0.000 1.048 113 K CA 1.245 57.461 56.287 -0.119 0.000 0.929 113 K CB -0.151 32.296 32.500 -0.088 0.000 0.713 113 K HN -0.063 nan 8.250 nan 0.000 0.439 114 V N 1.791 121.577 119.914 -0.213 0.000 2.343 114 V HA -0.269 3.854 4.120 0.004 0.000 0.247 114 V C 2.523 178.452 176.094 -0.275 0.000 1.051 114 V CA 2.264 64.330 62.300 -0.390 0.000 1.036 114 V CB -0.576 30.853 31.823 -0.656 0.000 0.654 114 V HN 0.456 nan 8.190 nan 0.000 0.451 115 S N -0.445 115.138 115.700 -0.195 0.000 2.383 115 S HA -0.221 4.252 4.470 0.004 0.000 0.227 115 S C 1.972 176.521 174.600 -0.085 0.000 1.026 115 S CA 1.404 59.527 58.200 -0.127 0.000 0.981 115 S CB -0.394 62.750 63.200 -0.094 0.000 0.818 115 S HN 0.658 nan 8.310 nan 0.000 0.472 116 E N 1.740 121.890 120.200 -0.083 0.000 2.047 116 E HA -0.209 4.144 4.350 0.004 0.000 0.191 116 E C 2.081 178.663 176.600 -0.030 0.000 0.987 116 E CA 1.473 57.842 56.400 -0.053 0.000 0.799 116 E CB -0.388 29.278 29.700 -0.056 0.000 0.752 116 E HN 0.806 nan 8.360 nan 0.000 0.449 117 E N -0.157 120.029 120.200 -0.023 0.000 2.077 117 E HA -0.106 4.246 4.350 0.004 0.000 0.193 117 E C 1.903 178.526 176.600 0.039 0.000 0.989 117 E CA 1.348 57.763 56.400 0.025 0.000 0.800 117 E CB 0.068 29.815 29.700 0.078 0.000 0.746 117 E HN 0.092 nan 8.360 nan 0.000 0.452 118 S N 0.161 115.874 115.700 0.021 0.000 2.522 118 S HA -0.035 4.437 4.470 0.004 0.000 0.227 118 S C -0.087 174.516 174.600 0.005 0.000 0.986 118 S CA 0.532 58.750 58.200 0.031 0.000 0.929 118 S CB -0.003 63.195 63.200 -0.004 0.000 0.769 118 S HN 0.323 nan 8.310 nan 0.000 0.529 119 E N 1.366 121.560 120.200 -0.010 0.000 2.416 119 E HA -0.159 4.194 4.350 0.004 0.000 0.249 119 E C -0.143 176.448 176.600 -0.016 0.000 1.124 119 E CA 0.664 57.057 56.400 -0.012 0.000 0.732 119 E CB -2.199 27.499 29.700 -0.004 0.000 1.286 119 E HN 0.667 nan 8.360 nan 0.000 0.394 120 T N -2.635 111.903 114.554 -0.027 0.000 2.942 120 T HA 0.531 4.883 4.350 0.004 0.000 0.289 120 T C 0.012 174.696 174.700 -0.027 0.000 1.044 120 T CA -0.866 61.217 62.100 -0.028 0.000 1.023 120 T CB 2.262 71.106 68.868 -0.040 0.000 1.123 120 T HN 0.126 nan 8.240 nan 0.000 0.512 121 Q N 1.835 121.625 119.800 -0.018 0.000 2.932 121 Q HA 0.302 4.645 4.340 0.004 0.000 0.248 121 Q C -2.468 173.530 176.000 -0.004 0.000 0.982 121 Q CA -1.688 54.111 55.803 -0.006 0.000 0.730 121 Q CB 1.375 30.112 28.738 -0.001 0.000 1.249 121 Q HN 0.604 nan 8.270 nan 0.000 0.476 122 P HA -0.012 nan 4.420 nan 0.000 0.269 122 P C -0.443 176.859 177.300 0.003 0.000 1.215 122 P CA -0.482 62.609 63.100 -0.014 0.000 0.780 122 P CB 0.891 32.573 31.700 -0.029 0.000 0.898 123 L N 3.073 124.288 121.223 -0.013 0.000 2.361 123 L HA 0.171 4.513 4.340 0.004 0.000 0.278 123 L C -0.783 176.065 176.870 -0.036 0.000 1.113 123 L CA -0.179 54.653 54.840 -0.014 0.000 0.849 123 L CB 0.380 42.422 42.059 -0.028 0.000 1.155 123 L HN 0.044 nan 8.230 nan 0.000 0.452 124 V N 5.541 125.444 119.914 -0.019 0.000 2.384 124 V HA 0.648 4.770 4.120 0.004 0.000 0.287 124 V C 0.393 176.370 176.094 -0.195 0.000 1.020 124 V CA -0.709 61.518 62.300 -0.121 0.000 0.850 124 V CB 1.250 33.023 31.823 -0.083 0.000 0.987 124 V HN 0.943 nan 8.190 nan 0.000 0.436 125 A N 4.972 127.616 122.820 -0.293 0.000 2.318 125 A HA 0.829 5.152 4.320 0.004 0.000 0.324 125 A C -0.942 176.410 177.584 -0.386 0.000 1.170 125 A CA -0.581 51.318 52.037 -0.230 0.000 0.810 125 A CB 1.213 20.092 19.000 -0.201 0.000 1.198 125 A HN 0.806 nan 8.150 nan 0.000 0.484 126 L N 3.542 124.572 121.223 -0.322 0.000 2.265 126 L HA 0.574 4.916 4.340 0.004 0.000 0.288 126 L C -0.809 176.037 176.870 -0.040 0.000 1.058 126 L CA 0.124 54.792 54.840 -0.288 0.000 0.809 126 L CB 1.287 43.141 42.059 -0.341 0.000 1.179 126 L HN 0.368 nan 8.230 nan 0.000 0.429 127 V N 5.289 125.196 119.914 -0.011 0.000 2.304 127 V HA 0.486 4.609 4.120 0.004 0.000 0.278 127 V C 0.700 176.726 176.094 -0.113 0.000 1.018 127 V CA -0.506 61.766 62.300 -0.047 0.000 0.814 127 V CB 1.108 32.827 31.823 -0.173 0.000 1.021 127 V HN 0.893 nan 8.190 nan 0.000 0.440 128 G N 3.203 111.908 108.800 -0.158 0.000 2.448 128 G HA2 0.300 4.262 3.960 0.004 0.000 0.309 128 G HA3 0.300 4.262 3.960 0.004 0.000 0.309 128 G C -0.168 174.582 174.900 -0.250 0.000 1.027 128 G CA -0.204 44.570 45.100 -0.543 0.000 1.104 128 G HN 0.609 nan 8.290 nan 0.000 0.428 129 N N 1.310 119.823 118.700 -0.311 0.000 2.476 129 N HA 0.285 5.027 4.740 0.004 0.000 0.275 129 N C 0.605 176.066 175.510 -0.082 0.000 1.190 129 N CA -0.484 52.489 53.050 -0.129 0.000 0.977 129 N CB 0.460 38.886 38.487 -0.102 0.000 1.200 129 N HN 0.531 nan 8.380 nan 0.000 0.515 130 K N 0.192 120.580 120.400 -0.021 0.000 3.218 130 K HA -0.180 4.143 4.320 0.004 0.000 0.276 130 K C 0.316 176.925 176.600 0.014 0.000 1.173 130 K CA 0.199 56.487 56.287 0.002 0.000 0.812 130 K CB -1.974 30.526 32.500 -0.000 0.000 1.275 130 K HN 0.427 nan 8.250 nan 0.000 0.504 131 I N 2.613 123.200 120.570 0.028 0.000 2.756 131 I HA -0.192 3.980 4.170 0.004 0.000 0.262 131 I C 2.092 178.226 176.117 0.028 0.000 1.225 131 I CA 1.749 63.064 61.300 0.026 0.000 1.472 131 I CB -0.131 37.897 38.000 0.048 0.000 1.094 131 I HN 0.333 nan 8.210 nan 0.000 0.454 132 D N 0.273 120.697 120.400 0.040 0.000 2.309 132 D HA -0.219 4.423 4.640 0.004 0.000 0.212 132 D C 1.427 177.789 176.300 0.103 0.000 0.968 132 D CA 1.052 55.085 54.000 0.054 0.000 0.882 132 D CB -0.431 40.397 40.800 0.047 0.000 0.918 132 D HN 0.409 nan 8.370 nan 0.000 0.503 133 L N 1.002 122.275 121.223 0.085 0.000 2.783 133 L HA 0.144 4.486 4.340 0.004 0.000 0.236 133 L C 1.693 178.589 176.870 0.043 0.000 1.225 133 L CA -0.221 54.663 54.840 0.073 0.000 1.026 133 L CB 0.002 42.057 42.059 -0.007 0.000 1.314 133 L HN -0.079 nan 8.230 nan 0.000 0.489 134 E N -0.223 120.040 120.200 0.106 0.000 2.160 134 E HA -0.291 4.062 4.350 0.004 0.000 0.195 134 E C 1.923 178.558 176.600 0.059 0.000 0.991 134 E CA 1.736 58.158 56.400 0.037 0.000 0.810 134 E CB -0.499 29.195 29.700 -0.010 0.000 0.742 134 E HN 0.612 nan 8.360 nan 0.000 0.466 135 H N -0.141 118.911 119.070 -0.031 0.000 2.559 135 H HA 0.137 4.696 4.556 0.005 0.000 0.273 135 H C 1.145 176.465 175.328 -0.013 0.000 1.000 135 H CA 1.057 57.091 56.048 -0.024 0.000 1.195 135 H CB -0.262 29.488 29.762 -0.020 0.000 1.368 135 H HN 0.294 nan 8.280 nan 0.000 0.592 136 M N 1.089 120.456 119.600 -0.388 0.000 2.313 136 M HA 0.142 4.624 4.480 0.004 0.000 0.273 136 M C 0.622 176.850 176.300 -0.120 0.000 1.049 136 M CA -0.262 54.856 55.300 -0.304 0.000 1.004 136 M CB 0.897 33.257 32.600 -0.400 0.000 1.461 136 M HN 0.105 nan 8.290 nan 0.000 0.514 137 R N 0.925 121.380 120.500 -0.074 0.000 2.679 137 R HA 0.110 4.453 4.340 0.004 0.000 0.268 137 R C 0.424 176.725 176.300 0.002 0.000 1.044 137 R CA 1.016 57.106 56.100 -0.016 0.000 1.105 137 R CB 0.051 30.345 30.300 -0.010 0.000 0.989 137 R HN 0.133 nan 8.270 nan 0.000 0.447 138 T N -0.746 113.834 114.554 0.042 0.000 3.040 138 T HA 0.269 4.621 4.350 0.004 0.000 0.266 138 T C 0.247 174.989 174.700 0.071 0.000 1.005 138 T CA -0.395 61.739 62.100 0.055 0.000 0.906 138 T CB 0.101 69.024 68.868 0.092 0.000 1.082 138 T HN 0.430 nan 8.240 nan 0.000 0.531 139 I N 2.261 122.861 120.570 0.050 0.000 2.382 139 I HA 0.387 4.560 4.170 0.004 0.000 0.285 139 I C -0.046 176.063 176.117 -0.013 0.000 1.007 139 I CA -0.763 60.504 61.300 -0.054 0.000 1.142 139 I CB 1.694 39.566 38.000 -0.214 0.000 1.289 139 I HN -0.041 nan 8.210 nan 0.000 0.453 140 K N 7.013 127.397 120.400 -0.027 0.000 2.258 140 K HA 0.213 4.535 4.320 0.004 0.000 0.264 140 K C -1.492 175.131 176.600 0.038 0.000 1.007 140 K CA -1.276 55.007 56.287 -0.007 0.000 0.941 140 K CB 0.407 32.903 32.500 -0.006 0.000 0.966 140 K HN 0.222 nan 8.250 nan 0.000 0.480 141 P HA -0.175 nan 4.420 nan 0.000 0.218 141 P C 0.405 177.816 177.300 0.185 0.000 1.148 141 P CA 1.386 64.530 63.100 0.074 0.000 0.822 141 P CB 0.261 31.898 31.700 -0.105 0.000 0.784 142 E N -0.240 120.024 120.200 0.107 0.000 2.150 142 E HA -0.157 4.195 4.350 0.004 0.000 0.193 142 E C 2.010 178.703 176.600 0.155 0.000 0.985 142 E CA 1.056 57.529 56.400 0.121 0.000 0.814 142 E CB -0.573 29.169 29.700 0.069 0.000 0.752 142 E HN 0.290 nan 8.360 nan 0.000 0.466 143 K N -0.259 120.217 120.400 0.127 0.000 2.025 143 K HA -0.216 4.106 4.320 0.004 0.000 0.207 143 K C 2.208 178.962 176.600 0.256 0.000 1.049 143 K CA 1.546 57.906 56.287 0.121 0.000 0.933 143 K CB -0.201 32.287 32.500 -0.020 0.000 0.714 143 K HN 0.259 nan 8.250 nan 0.000 0.438 144 H N 0.181 119.333 119.070 0.136 0.000 2.319 144 H HA -0.181 4.378 4.556 0.005 0.000 0.297 144 H C 2.021 177.553 175.328 0.340 0.000 1.097 144 H CA 1.987 58.241 56.048 0.342 0.000 1.285 144 H CB -0.111 29.905 29.762 0.423 0.000 1.368 144 H HN 0.222 nan 8.280 nan 0.000 0.495 145 L N 1.003 122.521 121.223 0.492 0.000 2.046 145 L HA -0.128 4.214 4.340 0.004 0.000 0.208 145 L C 2.595 179.583 176.870 0.196 0.000 1.077 145 L CA 2.039 57.073 54.840 0.323 0.000 0.747 145 L CB -0.853 41.357 42.059 0.251 0.000 0.896 145 L HN 0.307 nan 8.230 nan 0.000 0.432 146 R N -1.550 119.075 120.500 0.208 0.000 2.073 146 R HA -0.238 4.104 4.340 0.004 0.000 0.234 146 R C 2.313 178.728 176.300 0.190 0.000 1.134 146 R CA 1.854 58.052 56.100 0.163 0.000 0.952 146 R CB -0.616 29.779 30.300 0.157 0.000 0.850 146 R HN 0.406 nan 8.270 nan 0.000 0.433 147 F N 1.041 121.038 119.950 0.078 0.000 2.171 147 F HA -0.205 4.324 4.527 0.004 0.000 0.300 147 F C 2.058 177.778 175.800 -0.135 0.000 1.090 147 F CA 0.921 58.921 58.000 0.000 0.000 1.293 147 F CB -0.756 38.293 39.000 0.082 0.000 1.013 147 F HN 0.115 nan 8.300 nan 0.000 0.486 148 C N 0.288 119.542 119.300 -0.077 0.000 2.432 148 C HA -0.204 4.259 4.460 0.004 0.000 0.277 148 C C 2.744 177.556 174.990 -0.297 0.000 1.249 148 C CA 1.266 60.151 59.018 -0.222 0.000 1.725 148 C CB -1.286 26.422 27.740 -0.053 0.000 2.028 148 C HN 0.527 nan 8.230 nan 0.000 0.477 149 Q N 0.467 120.185 119.800 -0.136 0.000 2.084 149 Q HA -0.207 4.136 4.340 0.004 0.000 0.202 149 Q C 2.025 177.917 176.000 -0.179 0.000 0.978 149 Q CA 1.491 57.222 55.803 -0.120 0.000 0.844 149 Q CB -0.235 28.482 28.738 -0.034 0.000 0.898 149 Q HN 0.702 nan 8.270 nan 0.000 0.426 150 E N 0.265 120.357 120.200 -0.180 0.000 2.160 150 E HA -0.129 4.224 4.350 0.004 0.000 0.195 150 E C 1.088 177.503 176.600 -0.309 0.000 0.991 150 E CA 0.825 57.122 56.400 -0.172 0.000 0.810 150 E CB 0.127 29.789 29.700 -0.064 0.000 0.742 150 E HN 0.337 nan 8.360 nan 0.000 0.466 151 N N -1.248 117.069 118.700 -0.639 0.000 2.159 151 N HA 0.067 4.810 4.740 0.004 0.000 0.217 151 N C 0.476 175.534 175.510 -0.753 0.000 1.223 151 N CA 0.722 53.254 53.050 -0.862 0.000 0.896 151 N CB 1.853 39.286 38.487 -1.757 0.000 1.064 151 N HN 0.172 nan 8.380 nan 0.000 0.518 152 G N 1.470 109.942 108.800 -0.546 0.000 2.198 152 G HA2 -0.262 3.701 3.960 0.004 0.000 0.257 152 G HA3 -0.262 3.701 3.960 0.004 0.000 0.257 152 G C -0.278 174.510 174.900 -0.186 0.000 1.042 152 G CA -0.178 44.749 45.100 -0.288 0.000 0.791 152 G HN 0.148 nan 8.290 nan 0.000 0.502 153 F N 0.799 120.584 119.950 -0.275 0.000 2.410 153 F HA 0.651 5.180 4.527 0.003 0.000 0.334 153 F C 1.174 176.860 175.800 -0.190 0.000 1.134 153 F CA -1.030 56.799 58.000 -0.284 0.000 1.227 153 F CB 1.212 39.952 39.000 -0.433 0.000 1.194 153 F HN 0.079 nan 8.300 nan 0.000 0.571 154 S N 0.916 116.655 115.700 0.066 0.000 2.548 154 S HA 0.273 4.746 4.470 0.004 0.000 0.277 154 S C -0.087 174.482 174.600 -0.052 0.000 1.315 154 S CA -0.451 57.753 58.200 0.007 0.000 1.050 154 S CB 0.378 63.648 63.200 0.118 0.000 0.918 154 S HN 0.650 nan 8.310 nan 0.000 0.497 155 S N 3.775 119.332 115.700 -0.238 0.000 2.462 155 S HA 0.510 4.983 4.470 0.004 0.000 0.294 155 S C -1.288 172.921 174.600 -0.651 0.000 1.144 155 S CA -0.644 57.426 58.200 -0.216 0.000 1.088 155 S CB 0.177 63.364 63.200 -0.023 0.000 1.009 155 S HN 0.845 nan 8.310 nan 0.000 0.484 156 H N 3.021 121.981 119.070 -0.184 0.000 2.894 156 H HA 0.387 4.945 4.556 0.003 0.000 0.367 156 H C -1.620 173.440 175.328 -0.445 0.000 1.144 156 H CA -0.471 55.440 56.048 -0.229 0.000 1.180 156 H CB 1.283 30.938 29.762 -0.178 0.000 1.758 156 H HN 0.511 nan 8.280 nan 0.000 0.541 157 F N 2.072 122.053 119.950 0.051 0.000 2.477 157 F HA 0.383 4.912 4.527 0.002 0.000 0.335 157 F C 0.324 176.123 175.800 -0.002 0.000 1.130 157 F CA -0.795 57.187 58.000 -0.030 0.000 0.948 157 F CB 1.746 40.688 39.000 -0.097 0.000 1.154 157 F HN 0.283 nan 8.300 nan 0.000 0.439 158 V N -0.417 119.579 119.914 0.136 0.000 3.160 158 V HA 0.862 4.984 4.120 0.004 0.000 0.310 158 V C -0.927 175.205 176.094 0.062 0.000 1.181 158 V CA -0.900 61.452 62.300 0.086 0.000 1.047 158 V CB 1.886 33.731 31.823 0.037 0.000 1.068 158 V HN 0.617 nan 8.190 nan 0.000 0.441 159 S N 0.609 116.346 115.700 0.061 0.000 2.707 159 S HA 0.710 5.183 4.470 0.004 0.000 0.312 159 S C 0.843 175.478 174.600 0.058 0.000 1.116 159 S CA 0.104 58.334 58.200 0.049 0.000 1.078 159 S CB 1.194 64.422 63.200 0.046 0.000 0.997 159 S HN 1.779 nan 8.310 nan 0.000 0.477 160 A N 5.072 127.924 122.820 0.053 0.000 1.972 160 A HA -0.035 4.287 4.320 0.004 0.000 0.219 160 A C 2.004 179.620 177.584 0.053 0.000 1.169 160 A CA 1.632 53.710 52.037 0.068 0.000 0.635 160 A CB -0.425 18.615 19.000 0.067 0.000 0.810 160 A HN 0.835 nan 8.150 nan 0.000 0.446 161 K N -0.362 120.062 120.400 0.041 0.000 2.025 161 K HA -0.137 4.185 4.320 0.004 0.000 0.207 161 K C 1.911 178.528 176.600 0.028 0.000 1.049 161 K CA 1.960 58.266 56.287 0.032 0.000 0.933 161 K CB -0.221 32.297 32.500 0.030 0.000 0.714 161 K HN 0.564 nan 8.250 nan 0.000 0.438 162 T N -4.141 110.433 114.554 0.033 0.000 3.022 162 T HA 0.258 4.611 4.350 0.004 0.000 0.250 162 T C 1.264 175.985 174.700 0.036 0.000 1.060 162 T CA 0.546 62.663 62.100 0.029 0.000 1.013 162 T CB 0.665 69.550 68.868 0.029 0.000 0.982 162 T HN 0.435 nan 8.240 nan 0.000 0.508 163 G N 1.457 110.290 108.800 0.055 0.000 2.195 163 G HA2 -0.238 3.725 3.960 0.004 0.000 0.246 163 G HA3 -0.238 3.725 3.960 0.004 0.000 0.246 163 G C -0.133 174.825 174.900 0.098 0.000 0.984 163 G CA 0.041 45.188 45.100 0.079 0.000 0.633 163 G HN 0.719 nan 8.290 nan 0.000 0.525 164 D N 0.984 121.431 120.400 0.079 0.000 2.502 164 D HA 0.359 5.001 4.640 0.004 0.000 0.249 164 D C 1.327 177.692 176.300 0.108 0.000 1.188 164 D CA 1.457 55.508 54.000 0.084 0.000 0.890 164 D CB -0.063 40.776 40.800 0.065 0.000 1.140 164 D HN 0.678 nan 8.370 nan 0.000 0.505 165 S N 1.273 117.051 115.700 0.130 0.000 3.127 165 S HA -0.204 4.268 4.470 0.004 0.000 0.281 165 S C 1.528 176.216 174.600 0.146 0.000 1.293 165 S CA 0.688 58.976 58.200 0.145 0.000 1.156 165 S CB -1.372 61.909 63.200 0.135 0.000 1.389 165 S HN 0.429 nan 8.310 nan 0.000 0.672 166 V N 0.654 120.676 119.914 0.181 0.000 2.283 166 V HA -0.110 4.012 4.120 0.004 0.000 0.243 166 V C 1.727 178.006 176.094 0.308 0.000 1.039 166 V CA 2.369 64.796 62.300 0.212 0.000 1.016 166 V CB -0.666 31.318 31.823 0.268 0.000 0.650 166 V HN 0.633 nan 8.190 nan 0.000 0.449 167 F N 0.442 120.558 119.950 0.277 0.000 2.091 167 F HA -0.248 4.281 4.527 0.004 0.000 0.299 167 F C 2.080 178.016 175.800 0.226 0.000 1.103 167 F CA 1.888 60.098 58.000 0.349 0.000 1.228 167 F CB -0.345 38.820 39.000 0.275 0.000 0.984 167 F HN 0.084 nan 8.300 nan 0.000 0.477 168 L N 0.060 121.388 121.223 0.174 0.000 2.042 168 L HA -0.241 4.102 4.340 0.004 0.000 0.210 168 L C 2.770 179.594 176.870 -0.077 0.000 1.076 168 L CA 1.996 56.871 54.840 0.059 0.000 0.749 168 L CB -1.115 41.045 42.059 0.168 0.000 0.893 168 L HN 0.564 nan 8.230 nan 0.000 0.432 169 C N -0.956 118.261 119.300 -0.137 0.000 2.436 169 C HA -0.217 4.246 4.460 0.004 0.000 0.277 169 C C 2.689 177.329 174.990 -0.583 0.000 1.241 169 C CA 0.862 59.598 59.018 -0.471 0.000 1.721 169 C CB -1.226 26.134 27.740 -0.634 0.000 2.043 169 C HN 0.554 nan 8.230 nan 0.000 0.472 170 F N 0.931 120.555 119.950 -0.543 0.000 2.171 170 F HA -0.111 4.417 4.527 0.002 0.000 0.300 170 F C 2.695 178.210 175.800 -0.474 0.000 1.090 170 F CA 2.087 59.702 58.000 -0.642 0.000 1.293 170 F CB -0.829 37.410 39.000 -1.269 0.000 1.013 170 F HN 0.391 nan 8.300 nan 0.000 0.486 171 Q N 0.734 120.326 119.800 -0.347 0.000 2.084 171 Q HA -0.224 4.118 4.340 0.004 0.000 0.202 171 Q C 2.093 178.014 176.000 -0.132 0.000 0.978 171 Q CA 1.625 57.259 55.803 -0.282 0.000 0.844 171 Q CB -0.053 28.407 28.738 -0.465 0.000 0.898 171 Q HN 0.374 nan 8.270 nan 0.000 0.426 172 K N -0.500 119.834 120.400 -0.110 0.000 2.097 172 K HA -0.103 4.219 4.320 0.004 0.000 0.206 172 K C 2.079 178.653 176.600 -0.043 0.000 1.049 172 K CA 1.307 57.578 56.287 -0.028 0.000 0.933 172 K CB 0.039 32.581 32.500 0.070 0.000 0.717 172 K HN 0.069 nan 8.250 nan 0.000 0.442 173 V N 1.369 121.209 119.914 -0.123 0.000 2.295 173 V HA -0.266 3.856 4.120 0.004 0.000 0.246 173 V C 2.347 178.400 176.094 -0.069 0.000 1.049 173 V CA 2.049 64.276 62.300 -0.122 0.000 1.024 173 V CB -0.691 30.990 31.823 -0.236 0.000 0.648 173 V HN 0.362 nan 8.190 nan 0.000 0.447 174 A N 0.118 122.902 122.820 -0.060 0.000 1.883 174 A HA -0.204 4.118 4.320 0.004 0.000 0.217 174 A C 2.437 180.018 177.584 -0.005 0.000 1.186 174 A CA 2.439 54.466 52.037 -0.016 0.000 0.624 174 A CB -0.920 18.083 19.000 0.006 0.000 0.822 174 A HN 0.595 nan 8.150 nan 0.000 0.444 175 A N -0.781 122.035 122.820 -0.006 0.000 1.902 175 A HA -0.193 4.129 4.320 0.004 0.000 0.217 175 A C 2.035 179.621 177.584 0.004 0.000 1.181 175 A CA 1.819 53.860 52.037 0.007 0.000 0.623 175 A CB -0.522 18.485 19.000 0.012 0.000 0.818 175 A HN 0.656 nan 8.150 nan 0.000 0.443 176 E N -0.473 119.725 120.200 -0.002 0.000 2.208 176 E HA -0.085 4.268 4.350 0.004 0.000 0.193 176 E C 1.767 178.364 176.600 -0.004 0.000 0.988 176 E CA 0.552 56.951 56.400 -0.001 0.000 0.828 176 E CB -0.179 29.521 29.700 0.000 0.000 0.763 176 E HN 0.692 nan 8.360 nan 0.000 0.478 177 I N 0.759 121.324 120.570 -0.009 0.000 2.264 177 I HA -0.287 3.885 4.170 0.004 0.000 0.248 177 I C 1.791 177.909 176.117 0.001 0.000 1.111 177 I CA 1.044 62.340 61.300 -0.007 0.000 1.382 177 I CB -0.030 37.965 38.000 -0.009 0.000 1.060 177 I HN 0.176 nan 8.210 nan 0.000 0.418 178 L N 0.396 121.622 121.223 0.005 0.000 2.627 178 L HA 0.215 4.557 4.340 0.004 0.000 0.232 178 L C 1.336 178.211 176.870 0.008 0.000 1.150 178 L CA 0.360 55.206 54.840 0.009 0.000 0.917 178 L CB -0.362 41.705 42.059 0.014 0.000 1.104 178 L HN 0.486 nan 8.230 nan 0.000 0.445 179 G N 1.044 109.848 108.800 0.006 0.000 2.136 179 G HA2 -0.277 3.686 3.960 0.004 0.000 0.242 179 G HA3 -0.277 3.686 3.960 0.004 0.000 0.242 179 G C 0.037 174.941 174.900 0.007 0.000 0.989 179 G CA -0.148 44.956 45.100 0.005 0.000 0.682 179 G HN 0.331 nan 8.290 nan 0.000 0.522 180 I N 0.546 121.122 120.570 0.010 0.000 2.362 180 I HA 0.366 4.539 4.170 0.004 0.000 0.289 180 I C -0.040 176.085 176.117 0.013 0.000 0.994 180 I CA -0.966 60.342 61.300 0.013 0.000 1.158 180 I CB 1.605 39.615 38.000 0.017 0.000 1.315 180 I HN -0.221 nan 8.210 nan 0.000 0.451 181 K N 7.407 127.814 120.400 0.013 0.000 2.264 181 K HA 0.470 4.793 4.320 0.004 0.000 0.277 181 K C -0.561 176.051 176.600 0.020 0.000 1.067 181 K CA -0.503 55.793 56.287 0.014 0.000 0.900 181 K CB 1.245 33.750 32.500 0.010 0.000 1.124 181 K HN 0.545 nan 8.250 nan 0.000 0.469 182 L N 2.756 123.994 121.223 0.025 0.000 2.416 182 L HA 0.115 4.457 4.340 0.004 0.000 0.272 182 L C 0.661 177.551 176.870 0.033 0.000 1.161 182 L CA -0.349 54.511 54.840 0.033 0.000 0.845 182 L CB 0.151 42.235 42.059 0.043 0.000 1.119 182 L HN 0.427 nan 8.230 nan 0.000 0.464 183 N N 3.560 122.280 118.700 0.033 0.000 2.426 183 N HA 0.356 5.098 4.740 0.004 0.000 0.275 183 N C -0.980 174.552 175.510 0.038 0.000 1.019 183 N CA -0.193 52.875 53.050 0.030 0.000 0.941 183 N CB 0.907 39.409 38.487 0.026 0.000 1.123 183 N HN 0.504 nan 8.380 nan 0.000 0.486 184 K N 0.000 120.423 120.400 0.038 0.000 2.780 184 K HA 0.000 4.322 4.320 0.004 0.000 0.191 184 K CA 0.000 56.314 56.287 0.044 0.000 0.838 184 K CB 0.000 32.534 32.500 0.057 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543