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 2q0q_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKRILCFGDS LTWGWVPVED GAPTERFAPD VRWTGVLAQQ LGADFEVIEE DATA SEQUENCE GLSARTTNID DPTDPRLNGA SYLPSCLATH LPLDLVIIXL GTNDTKAYFR DATA SEQUENCE RTPLDIALGX SVLVTQVLTS AGGVGTTYPA PKVLVVSPPP LAPXPHPWFQ DATA SEQUENCE LIFEGGEQKT TELARVYSAL ASFXKVPFFD AGSVISTDGV DGIHFTEANN DATA SEQUENCE RDLGVALAEQ VRSLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.509 177.584 -0.125 0.000 1.274 2 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 2 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 3 K N 0.981 121.260 120.400 -0.202 0.000 2.249 3 K HA 0.478 4.798 4.320 0.000 0.000 0.280 3 K C -0.373 176.252 176.600 0.043 0.000 1.033 3 K CA -0.076 56.160 56.287 -0.086 0.000 0.946 3 K CB 0.948 33.389 32.500 -0.098 0.000 1.005 3 K HN 0.572 nan 8.250 nan 0.000 0.469 4 R N 2.685 123.209 120.500 0.040 0.000 2.338 4 R HA 0.411 4.751 4.340 0.000 0.000 0.317 4 R C -0.533 175.805 176.300 0.064 0.000 0.968 4 R CA -0.764 55.363 56.100 0.046 0.000 0.849 4 R CB 0.979 31.277 30.300 -0.003 0.000 1.128 4 R HN 0.375 nan 8.270 nan 0.000 0.448 5 I N 4.775 125.389 120.570 0.073 0.000 2.411 5 I HA 0.208 4.378 4.170 0.000 0.000 0.284 5 I C -0.605 175.538 176.117 0.044 0.000 1.012 5 I CA -0.974 60.369 61.300 0.072 0.000 1.119 5 I CB 1.275 39.327 38.000 0.086 0.000 1.261 5 I HN 0.452 nan 8.210 nan 0.000 0.448 6 L N 7.233 128.483 121.223 0.046 0.000 2.276 6 L HA 0.490 4.830 4.340 0.000 0.000 0.286 6 L C -0.524 176.417 176.870 0.117 0.000 1.061 6 L CA 0.244 55.108 54.840 0.039 0.000 0.807 6 L CB 1.000 43.079 42.059 0.033 0.000 1.177 6 L HN 0.640 nan 8.230 nan 0.000 0.429 7 C N 5.856 125.227 119.300 0.118 0.000 2.239 7 C HA 0.409 4.869 4.460 0.000 0.000 0.323 7 C C -0.275 174.864 174.990 0.247 0.000 1.205 7 C CA -0.730 58.406 59.018 0.197 0.000 1.584 7 C CB -0.861 26.928 27.740 0.082 0.000 2.201 7 C HN 0.678 nan 8.230 nan 0.000 0.475 8 F N 3.139 123.174 119.950 0.142 0.000 2.404 8 F HA 0.760 5.287 4.527 0.000 0.000 0.354 8 F C 0.530 176.429 175.800 0.164 0.000 1.122 8 F CA 0.327 58.409 58.000 0.137 0.000 1.080 8 F CB 0.774 39.853 39.000 0.132 0.000 1.131 8 F HN 0.715 nan 8.300 nan 0.000 0.471 9 G N 4.209 112.846 108.800 -0.272 0.000 2.570 9 G HA2 0.383 4.343 3.960 0.000 0.000 0.310 9 G HA3 0.383 4.343 3.960 0.000 0.000 0.310 9 G C -1.700 173.088 174.900 -0.187 0.000 1.266 9 G CA -0.382 44.647 45.100 -0.118 0.000 0.825 9 G HN 0.564 nan 8.290 nan 0.000 0.483 10 D N -1.601 118.782 120.400 -0.029 0.000 2.535 10 D HA 0.407 5.047 4.640 0.000 0.000 0.240 10 D C 2.029 178.387 176.300 0.097 0.000 1.200 10 D CA 0.807 54.796 54.000 -0.018 0.000 1.088 10 D CB -0.174 40.617 40.800 -0.014 0.000 1.197 10 D HN 0.569 nan 8.370 nan 0.000 0.620 11 S N -0.755 115.019 115.700 0.124 0.000 2.399 11 S HA -0.142 4.328 4.470 0.000 0.000 0.231 11 S C 2.088 176.883 174.600 0.325 0.000 1.022 11 S CA 0.782 59.160 58.200 0.296 0.000 0.983 11 S CB -0.995 62.352 63.200 0.244 0.000 0.803 11 S HN 0.464 nan 8.310 nan 0.000 0.480 12 L N 1.047 122.352 121.223 0.137 0.000 2.141 12 L HA -0.067 4.273 4.340 0.000 0.000 0.209 12 L C 2.805 179.864 176.870 0.315 0.000 1.094 12 L CA 1.444 56.274 54.840 -0.016 0.000 0.763 12 L CB -1.155 40.698 42.059 -0.343 0.000 0.908 12 L HN 0.365 nan 8.230 nan 0.000 0.437 13 T N -1.710 113.030 114.554 0.308 0.000 2.894 13 T HA -0.166 4.184 4.350 0.000 0.000 0.258 13 T C 1.374 176.080 174.700 0.011 0.000 1.043 13 T CA 0.735 62.923 62.100 0.147 0.000 1.141 13 T CB -0.284 68.688 68.868 0.173 0.000 0.873 13 T HN 0.443 nan 8.240 nan 0.000 0.449 14 W N 2.012 123.301 121.300 -0.019 0.000 2.338 14 W HA 0.022 4.682 4.660 -0.000 0.000 0.304 14 W C 1.309 177.850 176.519 0.036 0.000 1.212 14 W CA 1.596 58.938 57.345 -0.005 0.000 1.264 14 W CB -0.348 29.141 29.460 0.048 0.000 1.142 14 W HN 0.389 nan 8.180 nan 0.000 0.512 15 G N -1.043 107.857 108.800 0.167 0.000 2.427 15 G HA2 -0.246 3.714 3.960 0.000 0.000 0.193 15 G HA3 -0.246 3.714 3.960 0.000 0.000 0.193 15 G C -0.399 174.601 174.900 0.167 0.000 1.086 15 G CA -0.437 44.755 45.100 0.154 0.000 0.818 15 G HN 0.307 nan 8.290 nan 0.000 0.490 16 W N 1.676 123.113 121.300 0.227 0.000 2.381 16 W HA 0.444 5.104 4.660 -0.000 0.000 0.321 16 W C -0.101 176.307 176.519 -0.184 0.000 1.407 16 W CA -0.184 57.218 57.345 0.096 0.000 1.274 16 W CB 0.908 30.281 29.460 -0.145 0.000 1.310 16 W HN 0.206 nan 8.180 nan 0.000 0.551 17 V N 10.386 130.001 119.914 -0.499 0.000 2.427 17 V HA 0.045 4.165 4.120 0.000 0.000 0.268 17 V C -1.605 174.412 176.094 -0.128 0.000 1.046 17 V CA -1.439 60.478 62.300 -0.638 0.000 0.970 17 V CB 0.590 31.939 31.823 -0.790 0.000 1.001 17 V HN 0.374 nan 8.190 nan 0.000 0.476 18 P HA 0.207 nan 4.420 nan 0.000 0.268 18 P C -0.648 176.795 177.300 0.237 0.000 1.204 18 P CA 0.173 63.501 63.100 0.380 0.000 0.768 18 P CB 0.775 32.705 31.700 0.384 0.000 0.842 19 V N 0.097 120.196 119.914 0.309 0.000 2.823 19 V HA 0.385 4.505 4.120 0.000 0.000 0.312 19 V C 1.100 177.357 176.094 0.272 0.000 1.072 19 V CA -0.663 61.767 62.300 0.216 0.000 0.937 19 V CB 2.113 34.015 31.823 0.131 0.000 1.013 19 V HN 0.404 nan 8.190 nan 0.000 0.430 20 E N 1.504 121.827 120.200 0.206 0.000 2.150 20 E HA -0.171 4.179 4.350 0.000 0.000 0.193 20 E C 0.952 177.713 176.600 0.269 0.000 0.985 20 E CA 1.771 58.301 56.400 0.217 0.000 0.814 20 E CB 0.085 29.874 29.700 0.148 0.000 0.752 20 E HN 1.051 nan 8.360 nan 0.000 0.466 21 D N -0.804 119.735 120.400 0.232 0.000 2.319 21 D HA 0.043 4.683 4.640 0.000 0.000 0.230 21 D C 1.247 177.683 176.300 0.227 0.000 1.094 21 D CA 0.753 54.914 54.000 0.269 0.000 0.856 21 D CB 0.328 41.222 40.800 0.158 0.000 0.915 21 D HN 0.207 nan 8.370 nan 0.000 0.517 22 G N -0.014 108.933 108.800 0.244 0.000 3.909 22 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 22 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 22 G C 0.427 175.474 174.900 0.246 0.000 1.404 22 G CA 0.538 45.687 45.100 0.083 0.000 0.905 22 G HN 1.270 nan 8.290 nan 0.000 0.589 23 A N 0.292 123.158 122.820 0.076 0.000 2.601 23 A HA 0.819 5.139 4.320 0.000 0.000 0.291 23 A C -2.741 174.849 177.584 0.010 0.000 1.075 23 A CA 0.130 52.247 52.037 0.133 0.000 0.671 23 A CB 1.032 20.171 19.000 0.231 0.000 1.277 23 A HN 0.825 nan 8.150 nan 0.000 0.417 24 P HA 0.667 nan 4.420 nan 0.000 0.278 24 P C -0.310 176.866 177.300 -0.207 0.000 1.266 24 P CA 0.007 63.047 63.100 -0.101 0.000 0.807 24 P CB 1.713 33.356 31.700 -0.095 0.000 1.094 25 T N -1.288 113.016 114.554 -0.416 0.000 2.654 25 T HA 0.488 4.838 4.350 0.000 0.000 0.289 25 T C -1.216 173.259 174.700 -0.374 0.000 1.062 25 T CA -0.367 61.443 62.100 -0.483 0.000 1.041 25 T CB 1.269 69.641 68.868 -0.827 0.000 1.417 25 T HN 0.428 nan 8.240 nan 0.000 0.510 26 E N 0.108 120.101 120.200 -0.346 0.000 2.404 26 E HA 0.609 4.959 4.350 0.000 0.000 0.264 26 E C -1.053 175.353 176.600 -0.324 0.000 0.946 26 E CA -0.806 55.470 56.400 -0.207 0.000 0.806 26 E CB 0.991 30.580 29.700 -0.185 0.000 1.334 26 E HN 0.437 nan 8.360 nan 0.000 0.429 27 R N 0.568 120.820 120.500 -0.415 0.000 2.349 27 R HA 0.335 4.675 4.340 0.000 0.000 0.299 27 R C -0.695 175.323 176.300 -0.470 0.000 1.027 27 R CA -0.527 55.109 56.100 -0.774 0.000 0.958 27 R CB 0.340 30.035 30.300 -1.009 0.000 1.047 27 R HN 0.343 nan 8.270 nan 0.000 0.468 28 F N 2.081 121.835 119.950 -0.327 0.000 2.628 28 F HA -0.003 4.525 4.527 0.000 0.000 0.362 28 F C 1.211 176.888 175.800 -0.205 0.000 1.148 28 F CA 0.763 58.650 58.000 -0.188 0.000 1.352 28 F CB 0.274 39.210 39.000 -0.107 0.000 1.081 28 F HN 0.585 nan 8.300 nan 0.000 0.605 29 A N 5.310 128.190 122.820 0.100 0.000 2.448 29 A HA 0.208 4.528 4.320 0.000 0.000 0.239 29 A C -1.360 176.210 177.584 -0.024 0.000 1.080 29 A CA -0.987 51.053 52.037 0.004 0.000 0.779 29 A CB -0.386 18.626 19.000 0.020 0.000 1.026 29 A HN 0.581 nan 8.150 nan 0.000 0.499 30 P HA -0.175 nan 4.420 nan 0.000 0.218 30 P C 0.600 177.866 177.300 -0.057 0.000 1.148 30 P CA 1.690 64.747 63.100 -0.072 0.000 0.822 30 P CB -0.128 31.535 31.700 -0.062 0.000 0.784 31 D N -0.946 119.433 120.400 -0.035 0.000 2.347 31 D HA -0.027 4.613 4.640 0.000 0.000 0.213 31 D C 1.604 177.884 176.300 -0.034 0.000 0.985 31 D CA 0.510 54.492 54.000 -0.029 0.000 0.879 31 D CB -0.226 40.564 40.800 -0.017 0.000 0.919 31 D HN 0.101 nan 8.370 nan 0.000 0.526 32 V N 1.086 120.977 119.914 -0.038 0.000 2.672 32 V HA -0.033 4.087 4.120 0.000 0.000 0.242 32 V C 1.333 177.340 176.094 -0.146 0.000 1.059 32 V CA 0.157 62.409 62.300 -0.079 0.000 1.081 32 V CB -0.153 31.652 31.823 -0.031 0.000 0.752 32 V HN 0.224 nan 8.190 nan 0.000 0.472 33 R N 1.811 122.247 120.500 -0.106 0.000 2.679 33 R HA -0.069 4.271 4.340 0.000 0.000 0.268 33 R C 1.405 177.664 176.300 -0.068 0.000 1.044 33 R CA 0.215 56.249 56.100 -0.109 0.000 1.105 33 R CB 0.170 30.410 30.300 -0.100 0.000 0.989 33 R HN 0.652 nan 8.270 nan 0.000 0.447 34 W N 2.831 124.125 121.300 -0.010 0.000 2.350 34 W HA -0.214 4.445 4.660 -0.000 0.000 0.289 34 W C 0.992 177.509 176.519 -0.004 0.000 1.215 34 W CA 1.318 58.661 57.345 -0.002 0.000 1.236 34 W CB -1.171 28.323 29.460 0.057 0.000 1.130 34 W HN 0.731 nan 8.180 nan 0.000 0.541 35 T N -0.800 113.403 114.554 -0.586 0.000 2.788 35 T HA -0.046 4.304 4.350 0.000 0.000 0.268 35 T C 2.176 176.769 174.700 -0.179 0.000 1.044 35 T CA 1.795 63.580 62.100 -0.525 0.000 1.139 35 T CB -1.243 67.207 68.868 -0.696 0.000 0.867 35 T HN 0.216 nan 8.240 nan 0.000 0.454 36 G N 1.107 109.817 108.800 -0.150 0.000 2.402 36 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 36 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 36 G C 1.655 176.539 174.900 -0.026 0.000 1.162 36 G CA 0.869 45.924 45.100 -0.076 0.000 0.777 36 G HN 0.479 nan 8.290 nan 0.000 0.539 37 V N 0.862 120.778 119.914 0.004 0.000 2.295 37 V HA -0.152 3.968 4.120 0.000 0.000 0.246 37 V C 2.686 178.797 176.094 0.029 0.000 1.049 37 V CA 1.638 63.952 62.300 0.023 0.000 1.024 37 V CB -0.576 31.276 31.823 0.049 0.000 0.648 37 V HN 0.353 nan 8.190 nan 0.000 0.447 38 L N 1.073 122.343 121.223 0.078 0.000 1.990 38 L HA -0.199 4.141 4.340 0.000 0.000 0.213 38 L C 2.484 179.347 176.870 -0.012 0.000 1.072 38 L CA 2.587 57.460 54.840 0.054 0.000 0.755 38 L CB -1.044 41.110 42.059 0.158 0.000 0.889 38 L HN 0.238 nan 8.230 nan 0.000 0.432 39 A N -1.118 121.699 122.820 -0.005 0.000 1.883 39 A HA -0.291 4.029 4.320 0.000 0.000 0.217 39 A C 2.310 179.896 177.584 0.003 0.000 1.186 39 A CA 1.951 53.987 52.037 -0.002 0.000 0.624 39 A CB -0.862 18.134 19.000 -0.006 0.000 0.822 39 A HN 0.670 nan 8.150 nan 0.000 0.444 40 Q N -0.748 119.050 119.800 -0.003 0.000 2.084 40 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 40 Q C 2.102 178.099 176.000 -0.006 0.000 0.978 40 Q CA 1.848 57.651 55.803 -0.001 0.000 0.844 40 Q CB -0.349 28.386 28.738 -0.006 0.000 0.898 40 Q HN 0.693 nan 8.270 nan 0.000 0.426 41 Q N 0.156 119.942 119.800 -0.023 0.000 2.119 41 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 41 Q C 2.365 178.328 176.000 -0.062 0.000 0.972 41 Q CA 0.935 56.713 55.803 -0.042 0.000 0.847 41 Q CB -0.160 28.544 28.738 -0.057 0.000 0.903 41 Q HN 0.414 nan 8.270 nan 0.000 0.433 42 L N -0.543 120.621 121.223 -0.099 0.000 2.109 42 L HA -0.038 4.302 4.340 0.000 0.000 0.207 42 L C 1.288 178.216 176.870 0.096 0.000 1.086 42 L CA 0.775 55.509 54.840 -0.176 0.000 0.760 42 L CB -0.603 41.194 42.059 -0.436 0.000 0.910 42 L HN 0.335 nan 8.230 nan 0.000 0.437 43 G N -1.007 107.857 108.800 0.106 0.000 2.725 43 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 43 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 43 G C 0.605 175.614 174.900 0.182 0.000 1.357 43 G CA -0.090 45.089 45.100 0.131 0.000 0.866 43 G HN 0.280 nan 8.290 nan 0.000 0.548 44 A N -1.251 121.634 122.820 0.108 0.000 2.070 44 A HA 0.074 4.394 4.320 0.000 0.000 0.220 44 A C 1.834 179.431 177.584 0.023 0.000 1.159 44 A CA 2.424 54.497 52.037 0.061 0.000 0.656 44 A CB -0.323 18.694 19.000 0.028 0.000 0.800 44 A HN 0.659 nan 8.150 nan 0.000 0.453 45 D N -1.459 118.943 120.400 0.003 0.000 2.363 45 D HA 0.155 4.795 4.640 0.000 0.000 0.226 45 D C -0.316 175.663 176.300 -0.535 0.000 1.020 45 D CA 0.616 54.452 54.000 -0.273 0.000 0.892 45 D CB -0.028 40.527 40.800 -0.408 0.000 0.900 45 D HN 0.462 nan 8.370 nan 0.000 0.531 46 F N -0.132 119.814 119.950 -0.006 0.000 2.603 46 F HA 0.360 4.887 4.527 0.000 0.000 0.317 46 F C 0.226 176.021 175.800 -0.009 0.000 1.066 46 F CA -1.186 56.810 58.000 -0.007 0.000 0.941 46 F CB 2.150 41.147 39.000 -0.005 0.000 1.291 46 F HN -0.412 nan 8.300 nan 0.000 0.472 47 E N 1.283 121.593 120.200 0.185 0.000 2.256 47 E HA 0.643 4.993 4.350 0.000 0.000 0.268 47 E C -2.054 174.593 176.600 0.078 0.000 0.877 47 E CA -0.640 55.817 56.400 0.094 0.000 0.757 47 E CB 2.316 32.043 29.700 0.044 0.000 1.183 47 E HN 0.448 nan 8.360 nan 0.000 0.418 48 V N 5.643 125.580 119.914 0.039 0.000 2.483 48 V HA 0.454 4.574 4.120 0.000 0.000 0.295 48 V C -0.057 176.017 176.094 -0.034 0.000 1.035 48 V CA -0.588 61.715 62.300 0.005 0.000 0.896 48 V CB 1.454 33.268 31.823 -0.014 0.000 0.986 48 V HN 0.627 nan 8.190 nan 0.000 0.447 49 I N 3.848 124.384 120.570 -0.058 0.000 2.406 49 I HA 0.427 4.597 4.170 0.000 0.000 0.290 49 I C -0.101 175.954 176.117 -0.103 0.000 0.999 49 I CA -0.405 60.825 61.300 -0.117 0.000 1.124 49 I CB 1.769 39.629 38.000 -0.234 0.000 1.289 49 I HN 0.609 nan 8.210 nan 0.000 0.441 50 E N 6.456 126.602 120.200 -0.090 0.000 2.109 50 E HA 0.299 4.649 4.350 0.000 0.000 0.278 50 E C -0.755 175.853 176.600 0.014 0.000 0.954 50 E CA -0.406 55.951 56.400 -0.071 0.000 0.779 50 E CB 1.331 30.971 29.700 -0.100 0.000 1.093 50 E HN 0.390 nan 8.360 nan 0.000 0.401 51 E N 2.392 122.631 120.200 0.066 0.000 3.651 51 E HA 0.203 4.553 4.350 0.000 0.000 0.220 51 E C -0.612 176.003 176.600 0.025 0.000 1.222 51 E CA -0.319 56.172 56.400 0.153 0.000 1.114 51 E CB 1.326 31.249 29.700 0.371 0.000 1.278 51 E HN 0.592 nan 8.360 nan 0.000 0.412 52 G N 1.175 110.000 108.800 0.041 0.000 2.343 52 G HA2 0.497 4.457 3.960 0.000 0.000 0.319 52 G HA3 0.497 4.457 3.960 0.000 0.000 0.319 52 G C -0.904 174.020 174.900 0.039 0.000 1.126 52 G CA -0.447 44.671 45.100 0.030 0.000 0.889 52 G HN 0.150 nan 8.290 nan 0.000 0.457 53 L N 2.323 123.473 121.223 -0.122 0.000 2.372 53 L HA 0.553 4.893 4.340 0.000 0.000 0.274 53 L C 0.305 177.084 176.870 -0.152 0.000 0.988 53 L CA -0.529 54.193 54.840 -0.197 0.000 0.833 53 L CB 1.634 43.522 42.059 -0.286 0.000 1.236 53 L HN 0.408 nan 8.230 nan 0.000 0.410 54 S N 4.120 119.701 115.700 -0.198 0.000 2.552 54 S HA 0.421 4.891 4.470 0.000 0.000 0.289 54 S C 1.156 175.724 174.600 -0.054 0.000 1.304 54 S CA 0.484 58.641 58.200 -0.071 0.000 1.063 54 S CB 0.614 63.798 63.200 -0.027 0.000 0.848 54 S HN 1.606 nan 8.310 nan 0.000 0.499 55 A N 1.726 124.538 122.820 -0.013 0.000 3.383 55 A HA -0.215 4.105 4.320 0.000 0.000 0.264 55 A C 0.687 178.286 177.584 0.025 0.000 1.154 55 A CA 1.147 53.200 52.037 0.027 0.000 1.179 55 A CB -1.805 17.229 19.000 0.056 0.000 1.133 55 A HN 0.796 nan 8.150 nan 0.000 0.933 56 R N 1.129 121.609 120.500 -0.034 0.000 2.537 56 R HA 0.395 4.735 4.340 0.000 0.000 0.280 56 R C 0.752 177.029 176.300 -0.039 0.000 1.058 56 R CA 0.911 56.974 56.100 -0.061 0.000 1.057 56 R CB 0.315 30.518 30.300 -0.161 0.000 0.973 56 R HN 0.749 nan 8.270 nan 0.000 0.438 57 T N -0.012 114.515 114.554 -0.046 0.000 2.936 57 T HA 0.170 4.520 4.350 0.000 0.000 0.282 57 T C 1.516 176.191 174.700 -0.042 0.000 1.003 57 T CA -0.197 61.845 62.100 -0.096 0.000 1.005 57 T CB 1.547 70.259 68.868 -0.259 0.000 1.097 57 T HN 0.723 nan 8.240 nan 0.000 0.532 58 T N 0.021 114.553 114.554 -0.036 0.000 2.569 58 T HA -0.130 4.220 4.350 0.000 0.000 0.263 58 T C 1.108 175.825 174.700 0.029 0.000 1.074 58 T CA 1.611 63.727 62.100 0.027 0.000 1.176 58 T CB -0.637 68.245 68.868 0.022 0.000 0.863 58 T HN 0.903 nan 8.240 nan 0.000 0.410 59 N N 0.323 119.005 118.700 -0.030 0.000 2.453 59 N HA 0.234 4.974 4.740 0.000 0.000 0.267 59 N C -0.905 174.577 175.510 -0.047 0.000 1.482 59 N CA -0.525 52.519 53.050 -0.010 0.000 0.841 59 N CB -0.473 38.019 38.487 0.008 0.000 1.408 59 N HN 0.672 nan 8.380 nan 0.000 0.490 60 I N 0.380 120.877 120.570 -0.122 0.000 2.465 60 I HA 0.392 4.562 4.170 0.000 0.000 0.291 60 I C -1.112 174.967 176.117 -0.062 0.000 1.014 60 I CA -0.514 60.705 61.300 -0.136 0.000 1.093 60 I CB 1.559 39.367 38.000 -0.320 0.000 1.267 60 I HN -0.141 nan 8.210 nan 0.000 0.431 61 D N 6.197 126.629 120.400 0.054 0.000 2.424 61 D HA 0.044 4.684 4.640 0.000 0.000 0.244 61 D C -0.469 176.004 176.300 0.289 0.000 1.134 61 D CA 0.396 54.474 54.000 0.130 0.000 0.881 61 D CB 0.790 41.659 40.800 0.115 0.000 1.191 61 D HN 0.415 nan 8.370 nan 0.000 0.445 62 D N 2.426 123.013 120.400 0.311 0.000 2.295 62 D HA 0.085 4.725 4.640 0.000 0.000 0.248 62 D C -1.553 174.870 176.300 0.205 0.000 1.154 62 D CA -1.803 52.452 54.000 0.426 0.000 0.857 62 D CB 1.675 42.709 40.800 0.391 0.000 1.117 62 D HN 0.072 nan 8.370 nan 0.000 0.468 63 P HA -0.085 nan 4.420 nan 0.000 0.230 63 P C 1.040 178.328 177.300 -0.020 0.000 1.158 63 P CA 0.835 63.953 63.100 0.030 0.000 0.769 63 P CB 0.091 31.776 31.700 -0.025 0.000 0.807 64 T N -5.254 109.277 114.554 -0.038 0.000 3.065 64 T HA 0.104 4.454 4.350 0.000 0.000 0.252 64 T C 0.324 175.027 174.700 0.006 0.000 1.099 64 T CA 0.041 62.116 62.100 -0.042 0.000 1.063 64 T CB -0.076 68.748 68.868 -0.074 0.000 0.948 64 T HN -0.068 nan 8.240 nan 0.000 0.506 65 D N 1.006 121.431 120.400 0.041 0.000 2.688 65 D HA 0.231 4.871 4.640 0.000 0.000 0.210 65 D C -2.581 173.754 176.300 0.059 0.000 1.333 65 D CA -1.570 52.456 54.000 0.044 0.000 0.920 65 D CB 2.365 43.195 40.800 0.050 0.000 1.554 65 D HN -0.120 nan 8.370 nan 0.000 0.579 66 P HA 0.082 nan 4.420 nan 0.000 0.245 66 P C 0.788 178.124 177.300 0.060 0.000 1.212 66 P CA 0.129 63.263 63.100 0.057 0.000 0.774 66 P CB 0.409 32.137 31.700 0.047 0.000 0.999 67 R N -0.435 120.093 120.500 0.047 0.000 2.297 67 R HA 0.227 4.567 4.340 0.000 0.000 0.197 67 R C 1.754 178.064 176.300 0.016 0.000 0.943 67 R CA 0.330 56.450 56.100 0.033 0.000 1.038 67 R CB -0.176 30.125 30.300 0.001 0.000 0.957 67 R HN 0.260 nan 8.270 nan 0.000 0.484 68 L N 0.246 121.492 121.223 0.038 0.000 2.640 68 L HA 0.141 4.481 4.340 0.000 0.000 0.230 68 L C 0.470 177.357 176.870 0.028 0.000 1.123 68 L CA -0.272 54.582 54.840 0.023 0.000 0.900 68 L CB -0.067 42.032 42.059 0.068 0.000 1.146 68 L HN 0.052 nan 8.230 nan 0.000 0.484 69 N N 1.462 120.197 118.700 0.058 0.000 2.402 69 N HA 0.048 4.788 4.740 0.000 0.000 0.252 69 N C 1.112 176.695 175.510 0.120 0.000 1.118 69 N CA 0.322 53.412 53.050 0.067 0.000 0.945 69 N CB 1.809 40.341 38.487 0.075 0.000 1.147 69 N HN 0.131 nan 8.380 nan 0.000 0.495 70 G N 3.174 112.050 108.800 0.128 0.000 2.440 70 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 70 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 70 G C 1.290 176.407 174.900 0.361 0.000 1.154 70 G CA 1.009 46.291 45.100 0.303 0.000 0.767 70 G HN 0.684 nan 8.290 nan 0.000 0.552 71 A N 0.500 123.442 122.820 0.202 0.000 2.015 71 A HA 0.103 4.423 4.320 0.000 0.000 0.219 71 A C 2.621 180.281 177.584 0.126 0.000 1.163 71 A CA 2.005 54.122 52.037 0.134 0.000 0.646 71 A CB -0.353 18.693 19.000 0.077 0.000 0.806 71 A HN 0.296 nan 8.150 nan 0.000 0.448 72 S N -2.266 113.525 115.700 0.152 0.000 2.453 72 S HA -0.072 4.398 4.470 0.000 0.000 0.231 72 S C 1.619 176.333 174.600 0.190 0.000 1.005 72 S CA 1.253 59.538 58.200 0.141 0.000 0.949 72 S CB -0.335 62.948 63.200 0.138 0.000 0.774 72 S HN 0.762 nan 8.310 nan 0.000 0.510 73 Y N 0.676 121.045 120.300 0.116 0.000 2.522 73 Y HA 0.290 4.840 4.550 -0.000 0.000 0.277 73 Y C 1.778 177.722 175.900 0.074 0.000 1.104 73 Y CA 0.017 58.199 58.100 0.136 0.000 1.260 73 Y CB -0.181 38.420 38.460 0.236 0.000 1.151 73 Y HN 0.129 nan 8.280 nan 0.000 0.539 74 L N 1.723 123.045 121.223 0.166 0.000 2.012 74 L HA -0.055 4.285 4.340 0.000 0.000 0.210 74 L C -1.020 175.753 176.870 -0.162 0.000 1.073 74 L CA 2.093 56.806 54.840 -0.210 0.000 0.748 74 L CB -1.565 40.211 42.059 -0.470 0.000 0.891 74 L HN 0.041 nan 8.230 nan 0.000 0.431 75 P HA -0.110 nan 4.420 nan 0.000 0.215 75 P C 1.822 179.064 177.300 -0.096 0.000 1.153 75 P CA 1.780 64.832 63.100 -0.080 0.000 0.853 75 P CB -0.023 31.650 31.700 -0.046 0.000 0.788 76 S N -1.278 114.344 115.700 -0.130 0.000 2.382 76 S HA -0.186 4.284 4.470 0.000 0.000 0.228 76 S C 2.106 176.585 174.600 -0.202 0.000 1.027 76 S CA 1.269 59.367 58.200 -0.171 0.000 0.991 76 S CB -1.466 61.599 63.200 -0.225 0.000 0.823 76 S HN 0.284 nan 8.310 nan 0.000 0.469 77 C N 1.766 120.927 119.300 -0.232 0.000 2.453 77 C HA 0.044 4.504 4.460 0.000 0.000 0.277 77 C C 2.438 177.444 174.990 0.025 0.000 1.262 77 C CA 0.496 59.460 59.018 -0.090 0.000 1.718 77 C CB -1.558 26.220 27.740 0.064 0.000 2.031 77 C HN 0.565 nan 8.230 nan 0.000 0.480 78 L N 1.267 122.472 121.223 -0.031 0.000 2.042 78 L HA -0.127 4.213 4.340 0.000 0.000 0.210 78 L C 2.989 179.860 176.870 0.001 0.000 1.076 78 L CA 1.873 56.712 54.840 -0.000 0.000 0.749 78 L CB -0.775 41.259 42.059 -0.041 0.000 0.893 78 L HN 0.453 nan 8.230 nan 0.000 0.432 79 A N -0.912 121.887 122.820 -0.036 0.000 2.015 79 A HA -0.146 4.174 4.320 0.000 0.000 0.219 79 A C 2.330 179.878 177.584 -0.061 0.000 1.163 79 A CA 1.944 53.962 52.037 -0.030 0.000 0.646 79 A CB -0.710 18.269 19.000 -0.036 0.000 0.806 79 A HN 0.376 nan 8.150 nan 0.000 0.448 80 T N -0.813 113.658 114.554 -0.138 0.000 2.746 80 T HA -0.100 4.250 4.350 0.000 0.000 0.267 80 T C 1.508 176.013 174.700 -0.325 0.000 1.039 80 T CA 1.499 63.435 62.100 -0.274 0.000 1.142 80 T CB -0.322 68.278 68.868 -0.445 0.000 0.866 80 T HN 0.624 nan 8.240 nan 0.000 0.444 81 H N -0.012 119.051 119.070 -0.011 0.000 2.586 81 H HA 0.356 4.912 4.556 -0.000 0.000 0.273 81 H C 0.550 175.846 175.328 -0.053 0.000 0.997 81 H CA -0.202 55.838 56.048 -0.014 0.000 1.177 81 H CB -0.114 29.652 29.762 0.006 0.000 1.471 81 H HN 0.295 nan 8.280 nan 0.000 0.538 82 L N 3.806 125.039 121.223 0.017 0.000 2.514 82 L HA 0.021 4.361 4.340 0.000 0.000 0.280 82 L C -1.655 175.077 176.870 -0.230 0.000 1.223 82 L CA -1.223 53.558 54.840 -0.098 0.000 0.864 82 L CB 0.072 42.132 42.059 0.001 0.000 1.118 82 L HN -0.004 nan 8.230 nan 0.000 0.494 83 P HA 0.371 nan 4.420 nan 0.000 0.282 83 P C -1.077 176.061 177.300 -0.269 0.000 1.249 83 P CA -0.324 62.350 63.100 -0.710 0.000 0.806 83 P CB 1.431 32.474 31.700 -1.096 0.000 0.984 84 L N 1.811 122.936 121.223 -0.163 0.000 2.388 84 L HA 0.377 4.717 4.340 0.000 0.000 0.264 84 L C 0.890 177.742 176.870 -0.031 0.000 0.998 84 L CA -0.518 54.286 54.840 -0.059 0.000 0.817 84 L CB 2.523 44.575 42.059 -0.013 0.000 1.338 84 L HN 0.277 nan 8.230 nan 0.000 0.414 85 D N 1.155 121.556 120.400 0.001 0.000 2.379 85 D HA 0.202 4.842 4.640 0.000 0.000 0.218 85 D C -0.374 175.952 176.300 0.043 0.000 1.006 85 D CA 0.760 54.775 54.000 0.025 0.000 0.893 85 D CB 1.625 42.448 40.800 0.038 0.000 1.019 85 D HN 0.100 nan 8.370 nan 0.000 0.503 86 L N 0.686 121.939 121.223 0.050 0.000 2.545 86 L HA 0.316 4.656 4.340 0.000 0.000 0.258 86 L C -1.875 175.032 176.870 0.061 0.000 0.942 86 L CA -0.680 54.195 54.840 0.057 0.000 0.855 86 L CB 2.394 44.494 42.059 0.067 0.000 1.374 86 L HN -0.344 nan 8.230 nan 0.000 0.411 87 V N 5.585 125.537 119.914 0.064 0.000 2.409 87 V HA 0.526 4.646 4.120 0.000 0.000 0.291 87 V C -0.043 176.117 176.094 0.111 0.000 1.020 87 V CA -0.411 61.940 62.300 0.084 0.000 0.848 87 V CB 1.583 33.440 31.823 0.057 0.000 0.990 87 V HN 0.596 nan 8.190 nan 0.000 0.430 88 I N 6.186 126.849 120.570 0.155 0.000 2.315 88 I HA 0.485 4.655 4.170 0.000 0.000 0.291 88 I C -0.221 176.043 176.117 0.245 0.000 1.006 88 I CA -0.034 61.374 61.300 0.180 0.000 1.265 88 I CB 1.135 39.266 38.000 0.218 0.000 1.387 88 I HN 0.478 nan 8.210 nan 0.000 0.475 92 G N -0.762 108.122 108.800 0.140 0.000 2.480 92 G HA2 -0.210 3.750 3.960 0.000 0.000 0.193 92 G HA3 -0.210 3.750 3.960 0.000 0.000 0.193 92 G C 0.675 175.604 174.900 0.049 0.000 1.004 92 G CA 0.362 45.541 45.100 0.132 0.000 0.696 92 G HN 0.544 nan 8.290 nan 0.000 0.478 93 T N 1.716 116.290 114.554 0.034 0.000 2.684 93 T HA -0.110 4.240 4.350 0.000 0.000 0.267 93 T C 2.183 176.959 174.700 0.127 0.000 1.036 93 T CA 1.662 63.774 62.100 0.021 0.000 1.148 93 T CB -0.267 68.567 68.868 -0.057 0.000 0.863 93 T HN 0.362 nan 8.240 nan 0.000 0.436 94 N N 1.273 120.034 118.700 0.101 0.000 2.331 94 N HA -0.068 4.672 4.740 0.000 0.000 0.180 94 N C 1.309 176.870 175.510 0.084 0.000 1.019 94 N CA 0.932 54.058 53.050 0.126 0.000 0.881 94 N CB -0.388 38.154 38.487 0.093 0.000 0.972 94 N HN 0.441 nan 8.380 nan 0.000 0.435 95 D N -0.501 119.880 120.400 -0.031 0.000 2.263 95 D HA -0.106 4.534 4.640 0.000 0.000 0.208 95 D C 1.736 178.056 176.300 0.033 0.000 0.971 95 D CA 1.133 55.052 54.000 -0.135 0.000 0.867 95 D CB -0.314 40.406 40.800 -0.133 0.000 0.929 95 D HN 0.397 nan 8.370 nan 0.000 0.492 96 T N -2.168 112.425 114.554 0.065 0.000 3.148 96 T HA 0.044 4.394 4.350 0.000 0.000 0.253 96 T C 0.683 175.396 174.700 0.021 0.000 1.134 96 T CA -0.322 61.818 62.100 0.066 0.000 1.051 96 T CB -0.130 68.787 68.868 0.083 0.000 0.959 96 T HN -0.082 nan 8.240 nan 0.000 0.525 97 K N 0.927 121.244 120.400 -0.138 0.000 2.485 97 K HA 0.386 4.706 4.320 0.000 0.000 0.277 97 K C 1.558 177.878 176.600 -0.466 0.000 0.990 97 K CA 0.074 56.009 56.287 -0.586 0.000 0.994 97 K CB 0.508 32.342 32.500 -1.110 0.000 0.906 97 K HN 0.209 nan 8.250 nan 0.000 0.488 98 A N 3.193 125.785 122.820 -0.380 0.000 1.940 98 A HA -0.215 4.105 4.320 0.000 0.000 0.219 98 A C 1.843 179.325 177.584 -0.170 0.000 1.176 98 A CA 1.592 53.514 52.037 -0.192 0.000 0.631 98 A CB -0.829 18.097 19.000 -0.123 0.000 0.814 98 A HN 0.880 nan 8.150 nan 0.000 0.446 99 Y N -3.441 116.688 120.300 -0.286 0.000 2.571 99 Y HA 0.148 4.698 4.550 0.000 0.000 0.294 99 Y C 1.615 177.351 175.900 -0.272 0.000 1.141 99 Y CA 0.413 58.331 58.100 -0.304 0.000 1.308 99 Y CB -0.910 37.316 38.460 -0.390 0.000 1.002 99 Y HN 0.219 nan 8.280 nan 0.000 0.551 100 F N 0.765 120.595 119.950 -0.200 0.000 2.512 100 F HA 0.169 4.696 4.527 0.000 0.000 0.296 100 F C 0.976 176.745 175.800 -0.052 0.000 1.110 100 F CA 0.319 58.258 58.000 -0.103 0.000 1.446 100 F CB -0.059 38.832 39.000 -0.182 0.000 1.092 100 F HN -0.155 nan 8.300 nan 0.000 0.554 101 R N 0.588 121.143 120.500 0.092 0.000 3.525 101 R HA -0.197 4.143 4.340 0.000 0.000 0.276 101 R C -0.354 175.979 176.300 0.055 0.000 1.116 101 R CA 0.278 56.412 56.100 0.056 0.000 0.745 101 R CB -1.856 28.476 30.300 0.053 0.000 1.185 101 R HN 0.286 nan 8.270 nan 0.000 0.454 102 R N 0.732 121.267 120.500 0.057 0.000 2.368 102 R HA 0.233 4.573 4.340 0.000 0.000 0.302 102 R C 0.751 177.057 176.300 0.010 0.000 1.002 102 R CA 0.041 56.158 56.100 0.027 0.000 0.929 102 R CB 1.246 31.551 30.300 0.008 0.000 1.073 102 R HN 0.180 nan 8.270 nan 0.000 0.464 103 T N -0.204 114.352 114.554 0.002 0.000 2.874 103 T HA 0.218 4.568 4.350 0.000 0.000 0.281 103 T C -1.852 172.843 174.700 -0.009 0.000 0.994 103 T CA -1.819 60.278 62.100 -0.006 0.000 1.015 103 T CB 1.341 70.204 68.868 -0.008 0.000 1.028 103 T HN 0.235 nan 8.240 nan 0.000 0.523 104 P HA -0.106 nan 4.420 nan 0.000 0.216 104 P C 1.702 179.004 177.300 0.003 0.000 1.150 104 P CA 0.426 63.512 63.100 -0.024 0.000 0.843 104 P CB -0.092 31.580 31.700 -0.047 0.000 0.787 105 L N 0.254 121.473 121.223 -0.006 0.000 2.012 105 L HA -0.195 4.145 4.340 0.000 0.000 0.210 105 L C 1.610 178.484 176.870 0.006 0.000 1.073 105 L CA 2.126 56.963 54.840 -0.004 0.000 0.748 105 L CB -1.552 40.495 42.059 -0.020 0.000 0.891 105 L HN -0.111 nan 8.230 nan 0.000 0.431 106 D N -0.205 120.196 120.400 0.001 0.000 2.133 106 D HA -0.227 4.413 4.640 0.000 0.000 0.195 106 D C 2.299 178.606 176.300 0.011 0.000 0.997 106 D CA 2.115 56.115 54.000 -0.000 0.000 0.840 106 D CB -0.168 40.630 40.800 -0.005 0.000 0.947 106 D HN 0.493 nan 8.370 nan 0.000 0.452 107 I N 1.073 121.663 120.570 0.032 0.000 2.202 107 I HA -0.204 3.966 4.170 0.000 0.000 0.242 107 I C 2.563 178.776 176.117 0.160 0.000 1.091 107 I CA 0.901 62.247 61.300 0.077 0.000 1.368 107 I CB -0.305 37.742 38.000 0.079 0.000 1.058 107 I HN -0.092 nan 8.210 nan 0.000 0.410 108 A N 1.126 124.063 122.820 0.196 0.000 1.940 108 A HA -0.180 4.140 4.320 0.000 0.000 0.219 108 A C 2.322 179.924 177.584 0.029 0.000 1.176 108 A CA 1.531 53.676 52.037 0.181 0.000 0.631 108 A CB -0.884 18.213 19.000 0.161 0.000 0.814 108 A HN 0.392 nan 8.150 nan 0.000 0.446 109 L N -0.473 120.759 121.223 0.015 0.000 2.083 109 L HA -0.031 4.309 4.340 0.000 0.000 0.209 109 L C 2.035 178.899 176.870 -0.010 0.000 1.083 109 L CA 0.356 55.189 54.840 -0.012 0.000 0.752 109 L CB -0.936 41.114 42.059 -0.015 0.000 0.899 109 L HN 0.495 nan 8.230 nan 0.000 0.433 113 V N 3.398 123.308 119.914 -0.006 0.000 2.343 113 V HA -0.016 4.104 4.120 0.000 0.000 0.247 113 V C 2.539 178.636 176.094 0.005 0.000 1.051 113 V CA 2.285 64.588 62.300 0.004 0.000 1.036 113 V CB -0.899 30.930 31.823 0.009 0.000 0.654 113 V HN 0.546 nan 8.190 nan 0.000 0.451 114 L N -0.580 120.647 121.223 0.008 0.000 2.046 114 L HA -0.136 4.204 4.340 0.000 0.000 0.208 114 L C 2.498 179.364 176.870 -0.007 0.000 1.077 114 L CA 1.088 55.933 54.840 0.008 0.000 0.747 114 L CB -0.801 41.288 42.059 0.051 0.000 0.896 114 L HN 0.192 nan 8.230 nan 0.000 0.432 115 V N -0.303 119.608 119.914 -0.005 0.000 2.287 115 V HA -0.309 3.811 4.120 0.000 0.000 0.248 115 V C 2.594 178.692 176.094 0.006 0.000 1.053 115 V CA 2.494 64.795 62.300 0.002 0.000 1.027 115 V CB -0.925 30.900 31.823 0.003 0.000 0.646 115 V HN 0.481 nan 8.190 nan 0.000 0.447 116 T N -0.575 113.984 114.554 0.008 0.000 2.759 116 T HA -0.273 4.077 4.350 0.000 0.000 0.269 116 T C 1.916 176.617 174.700 0.001 0.000 1.042 116 T CA 1.678 63.785 62.100 0.011 0.000 1.140 116 T CB -0.293 68.585 68.868 0.016 0.000 0.864 116 T HN 0.568 nan 8.240 nan 0.000 0.455 117 Q N 0.173 119.968 119.800 -0.009 0.000 2.124 117 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 117 Q C 2.544 178.528 176.000 -0.027 0.000 0.977 117 Q CA 1.115 56.904 55.803 -0.022 0.000 0.850 117 Q CB -0.337 28.378 28.738 -0.039 0.000 0.901 117 Q HN 0.381 nan 8.270 nan 0.000 0.429 118 V N 0.979 120.877 119.914 -0.026 0.000 2.307 118 V HA -0.234 3.886 4.120 0.000 0.000 0.245 118 V C 2.152 178.246 176.094 -0.000 0.000 1.045 118 V CA 1.442 63.732 62.300 -0.018 0.000 1.024 118 V CB -0.494 31.323 31.823 -0.009 0.000 0.651 118 V HN 0.350 nan 8.190 nan 0.000 0.449 119 L N 0.816 122.042 121.223 0.006 0.000 2.191 119 L HA -0.126 4.214 4.340 0.000 0.000 0.212 119 L C 2.286 179.162 176.870 0.011 0.000 1.103 119 L CA 1.943 56.790 54.840 0.012 0.000 0.769 119 L CB -0.834 41.234 42.059 0.015 0.000 0.908 119 L HN 0.590 nan 8.230 nan 0.000 0.438 120 T N -4.913 109.645 114.554 0.006 0.000 3.186 120 T HA 0.053 4.403 4.350 0.000 0.000 0.257 120 T C 1.477 176.181 174.700 0.006 0.000 1.029 120 T CA 0.331 62.435 62.100 0.007 0.000 0.916 120 T CB 0.030 68.901 68.868 0.005 0.000 1.041 120 T HN 0.299 nan 8.240 nan 0.000 0.562 121 S N 0.699 116.402 115.700 0.006 0.000 2.603 121 S HA 0.483 4.953 4.470 0.000 0.000 0.220 121 S C 1.179 175.792 174.600 0.023 0.000 0.967 121 S CA -0.204 58.001 58.200 0.007 0.000 0.920 121 S CB -0.502 62.697 63.200 -0.000 0.000 0.773 121 S HN 0.773 nan 8.310 nan 0.000 0.529 122 A N 0.914 123.750 122.820 0.027 0.000 2.565 122 A HA 0.484 4.804 4.320 0.000 0.000 0.237 122 A C 1.603 179.212 177.584 0.042 0.000 1.053 122 A CA 0.407 52.469 52.037 0.042 0.000 0.755 122 A CB -1.025 17.995 19.000 0.034 0.000 0.980 122 A HN 1.543 nan 8.150 nan 0.000 0.506 123 G N 1.321 110.160 108.800 0.066 0.000 2.268 123 G HA2 0.085 4.045 3.960 0.000 0.000 0.240 123 G HA3 0.085 4.045 3.960 0.000 0.000 0.240 123 G C 1.874 176.808 174.900 0.056 0.000 1.010 123 G CA 0.895 46.024 45.100 0.048 0.000 0.618 123 G HN 2.920 nan 8.290 nan 0.000 0.516 124 G N -0.964 107.868 108.800 0.053 0.000 2.614 124 G HA2 -0.079 3.881 3.960 0.000 0.000 0.303 124 G HA3 -0.079 3.881 3.960 0.000 0.000 0.303 124 G C 0.382 175.293 174.900 0.019 0.000 1.270 124 G CA 1.398 46.522 45.100 0.039 0.000 0.988 124 G HN 1.618 nan 8.290 nan 0.000 0.551 125 V N 1.685 121.609 119.914 0.015 0.000 2.304 125 V HA 0.557 4.677 4.120 0.000 0.000 0.269 125 V C 1.389 177.484 176.094 0.002 0.000 1.036 125 V CA 1.047 63.348 62.300 0.003 0.000 0.840 125 V CB 0.013 31.832 31.823 -0.006 0.000 1.036 125 V HN 2.605 nan 8.190 nan 0.000 0.466 126 G N 3.803 112.599 108.800 -0.007 0.000 2.198 126 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 126 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 126 G C 0.322 175.198 174.900 -0.041 0.000 1.025 126 G CA 0.610 45.698 45.100 -0.020 0.000 0.769 126 G HN 1.067 nan 8.290 nan 0.000 0.507 127 T N -3.843 110.686 114.554 -0.041 0.000 2.949 127 T HA 0.681 5.031 4.350 0.000 0.000 0.287 127 T C 1.379 175.987 174.700 -0.153 0.000 1.034 127 T CA 0.736 62.760 62.100 -0.127 0.000 1.018 127 T CB 1.723 70.535 68.868 -0.093 0.000 1.135 127 T HN 0.858 nan 8.240 nan 0.000 0.532 128 T N -1.763 112.606 114.554 -0.308 0.000 3.122 128 T HA 0.253 4.603 4.350 0.000 0.000 0.250 128 T C 0.128 174.738 174.700 -0.151 0.000 1.067 128 T CA -0.366 61.601 62.100 -0.221 0.000 0.966 128 T CB -0.946 67.780 68.868 -0.237 0.000 1.002 128 T HN 0.635 nan 8.240 nan 0.000 0.542 129 Y N 2.983 123.283 120.300 0.001 0.000 2.336 129 Y HA 0.391 4.940 4.550 -0.000 0.000 0.331 129 Y C -1.798 174.104 175.900 0.004 0.000 1.211 129 Y CA -2.689 55.413 58.100 0.004 0.000 1.346 129 Y CB 0.737 39.201 38.460 0.006 0.000 1.271 129 Y HN 0.089 nan 8.280 nan 0.000 0.538 130 P HA 0.194 nan 4.420 nan 0.000 0.278 130 P C -1.091 176.257 177.300 0.080 0.000 1.258 130 P CA -0.527 62.633 63.100 0.101 0.000 0.811 130 P CB 0.906 32.653 31.700 0.078 0.000 1.063 131 A N 2.827 125.679 122.820 0.053 0.000 2.498 131 A HA 0.368 4.688 4.320 0.000 0.000 0.239 131 A C -1.791 175.812 177.584 0.032 0.000 1.068 131 A CA -0.791 51.269 52.037 0.037 0.000 0.766 131 A CB -1.439 17.578 19.000 0.027 0.000 1.003 131 A HN 0.448 nan 8.150 nan 0.000 0.497 132 P HA 0.210 nan 4.420 nan 0.000 0.274 132 P C -0.369 176.948 177.300 0.029 0.000 1.246 132 P CA -0.333 62.782 63.100 0.025 0.000 0.795 132 P CB 0.558 32.272 31.700 0.022 0.000 1.006 133 K N -0.259 120.161 120.400 0.034 0.000 2.149 133 K HA 0.389 4.709 4.320 0.000 0.000 0.245 133 K C -0.191 176.434 176.600 0.042 0.000 1.024 133 K CA -0.468 55.842 56.287 0.037 0.000 0.899 133 K CB 0.348 32.873 32.500 0.041 0.000 1.038 133 K HN 0.180 nan 8.250 nan 0.000 0.496 134 V N 1.863 121.805 119.914 0.046 0.000 2.876 134 V HA 0.506 4.626 4.120 0.000 0.000 0.312 134 V C -1.876 174.257 176.094 0.066 0.000 1.085 134 V CA -0.976 61.357 62.300 0.055 0.000 0.945 134 V CB 1.883 33.734 31.823 0.047 0.000 1.017 134 V HN 0.533 nan 8.190 nan 0.000 0.428 135 L N 6.370 127.639 121.223 0.076 0.000 2.404 135 L HA 0.686 5.026 4.340 0.000 0.000 0.272 135 L C -0.913 176.021 176.870 0.107 0.000 0.980 135 L CA -0.076 54.815 54.840 0.084 0.000 0.836 135 L CB 1.867 43.958 42.059 0.053 0.000 1.238 135 L HN 0.468 nan 8.230 nan 0.000 0.408 136 V N 5.890 125.888 119.914 0.140 0.000 2.461 136 V HA 0.446 4.566 4.120 0.000 0.000 0.275 136 V C -0.183 176.032 176.094 0.203 0.000 1.047 136 V CA -0.379 62.018 62.300 0.162 0.000 0.955 136 V CB 1.424 33.354 31.823 0.179 0.000 0.988 136 V HN 0.545 nan 8.190 nan 0.000 0.471 137 V N 4.670 124.701 119.914 0.196 0.000 2.444 137 V HA 0.379 4.499 4.120 0.000 0.000 0.294 137 V C 0.203 176.486 176.094 0.315 0.000 1.022 137 V CA -0.616 61.774 62.300 0.150 0.000 0.850 137 V CB 2.080 33.964 31.823 0.103 0.000 0.992 137 V HN 0.971 nan 8.190 nan 0.000 0.426 138 S N 6.599 122.485 115.700 0.311 0.000 2.528 138 S HA 0.489 4.959 4.470 0.000 0.000 0.277 138 S C -2.175 172.448 174.600 0.039 0.000 1.297 138 S CA -1.118 57.215 58.200 0.221 0.000 1.052 138 S CB 1.011 64.283 63.200 0.119 0.000 0.917 138 S HN 0.614 nan 8.310 nan 0.000 0.492 139 P HA 0.360 nan 4.420 nan 0.000 0.274 139 P C -2.797 174.487 177.300 -0.027 0.000 1.246 139 P CA -1.703 61.413 63.100 0.027 0.000 0.795 139 P CB -0.688 31.030 31.700 0.030 0.000 1.006 140 P HA 0.281 nan 4.420 nan 0.000 0.272 140 P C -2.381 174.884 177.300 -0.057 0.000 1.223 140 P CA -1.530 61.543 63.100 -0.045 0.000 0.784 140 P CB -1.330 30.353 31.700 -0.029 0.000 0.923 141 P HA 0.049 nan 4.420 nan 0.000 0.267 141 P C -0.027 177.204 177.300 -0.114 0.000 1.200 141 P CA 0.328 63.368 63.100 -0.099 0.000 0.772 141 P CB 0.272 31.919 31.700 -0.089 0.000 0.855 142 L N 1.251 122.376 121.223 -0.162 0.000 2.474 142 L HA 0.407 4.747 4.340 0.000 0.000 0.259 142 L C 0.899 177.671 176.870 -0.162 0.000 1.232 142 L CA 0.058 54.762 54.840 -0.227 0.000 0.821 142 L CB -0.043 41.809 42.059 -0.344 0.000 1.108 142 L HN 0.415 nan 8.230 nan 0.000 0.495 143 A N 0.830 123.548 122.820 -0.170 0.000 2.486 143 A HA 0.828 5.148 4.320 0.000 0.000 0.289 143 A C -2.517 175.009 177.584 -0.095 0.000 1.176 143 A CA -1.437 50.537 52.037 -0.104 0.000 0.757 143 A CB 0.694 19.650 19.000 -0.073 0.000 1.337 143 A HN 0.477 nan 8.150 nan 0.000 0.423 147 H N 2.925 122.130 119.070 0.224 0.000 2.767 147 H HA 0.189 4.745 4.556 0.000 0.000 0.316 147 H C -1.665 173.786 175.328 0.205 0.000 1.059 147 H CA -0.824 55.353 56.048 0.214 0.000 1.461 147 H CB 1.950 31.859 29.762 0.245 0.000 1.475 147 H HN -0.107 nan 8.280 nan 0.000 0.531 148 P HA -0.169 nan 4.420 nan 0.000 0.218 148 P C 1.771 179.286 177.300 0.358 0.000 1.148 148 P CA 1.095 64.312 63.100 0.195 0.000 0.822 148 P CB -0.031 31.722 31.700 0.089 0.000 0.784 149 W N -0.582 120.954 121.300 0.394 0.000 2.409 149 W HA -0.088 4.572 4.660 -0.000 0.000 0.299 149 W C 1.729 178.365 176.519 0.195 0.000 1.203 149 W CA 0.711 58.162 57.345 0.176 0.000 1.298 149 W CB -0.755 28.698 29.460 -0.011 0.000 1.127 149 W HN -0.106 nan 8.180 nan 0.000 0.528 150 F N 1.283 121.363 119.950 0.217 0.000 2.134 150 F HA -0.289 4.239 4.527 0.000 0.000 0.299 150 F C 2.730 178.588 175.800 0.095 0.000 1.097 150 F CA 1.500 59.574 58.000 0.123 0.000 1.264 150 F CB -0.532 38.600 39.000 0.220 0.000 1.001 150 F HN -0.081 nan 8.300 nan 0.000 0.479 151 Q N 0.363 120.335 119.800 0.287 0.000 2.112 151 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 151 Q C 2.242 178.268 176.000 0.043 0.000 0.987 151 Q CA 1.686 57.579 55.803 0.150 0.000 0.858 151 Q CB -0.341 28.471 28.738 0.122 0.000 0.905 151 Q HN 0.497 nan 8.270 nan 0.000 0.420 152 L N 0.264 121.450 121.223 -0.062 0.000 2.023 152 L HA -0.152 4.188 4.340 0.000 0.000 0.205 152 L C 2.449 179.141 176.870 -0.297 0.000 1.073 152 L CA 1.012 55.739 54.840 -0.188 0.000 0.745 152 L CB -0.479 41.412 42.059 -0.280 0.000 0.900 152 L HN 0.351 nan 8.230 nan 0.000 0.435 153 I N -4.149 116.117 120.570 -0.505 0.000 2.614 153 I HA -0.199 3.971 4.170 0.000 0.000 0.258 153 I C 1.539 177.374 176.117 -0.470 0.000 1.189 153 I CA 1.448 62.443 61.300 -0.508 0.000 1.462 153 I CB -0.312 37.314 38.000 -0.624 0.000 1.092 153 I HN 0.012 nan 8.210 nan 0.000 0.442 154 F N 1.939 121.796 119.950 -0.156 0.000 2.639 154 F HA 0.290 4.817 4.527 -0.000 0.000 0.300 154 F C 1.085 176.822 175.800 -0.105 0.000 1.109 154 F CA -0.508 57.412 58.000 -0.133 0.000 1.335 154 F CB 0.005 38.927 39.000 -0.130 0.000 1.014 154 F HN 0.105 nan 8.300 nan 0.000 0.537 155 E N 0.573 120.784 120.200 0.019 0.000 2.493 155 E HA 0.183 4.533 4.350 0.000 0.000 0.255 155 E C 1.355 177.957 176.600 0.004 0.000 0.999 155 E CA 0.960 57.364 56.400 0.007 0.000 0.934 155 E CB 0.213 29.899 29.700 -0.023 0.000 0.940 155 E HN 0.547 nan 8.360 nan 0.000 0.473 156 G N 2.986 111.792 108.800 0.011 0.000 2.205 156 G HA2 -0.334 3.626 3.960 0.000 0.000 0.261 156 G HA3 -0.334 3.626 3.960 0.000 0.000 0.261 156 G C 0.862 175.770 174.900 0.013 0.000 0.980 156 G CA 0.437 45.539 45.100 0.003 0.000 0.632 156 G HN 0.789 nan 8.290 nan 0.000 0.533 157 G N 0.126 108.956 108.800 0.050 0.000 2.394 157 G HA2 0.044 4.004 3.960 0.000 0.000 0.215 157 G HA3 0.044 4.004 3.960 0.000 0.000 0.215 157 G C 1.234 176.130 174.900 -0.006 0.000 1.165 157 G CA 1.614 46.761 45.100 0.078 0.000 0.784 157 G HN 0.677 nan 8.290 nan 0.000 0.535 158 E N -0.069 120.107 120.200 -0.039 0.000 2.058 158 E HA -0.266 4.084 4.350 0.000 0.000 0.194 158 E C 2.402 178.965 176.600 -0.062 0.000 0.997 158 E CA 1.534 57.886 56.400 -0.079 0.000 0.801 158 E CB -0.143 29.510 29.700 -0.077 0.000 0.746 158 E HN 0.382 nan 8.360 nan 0.000 0.450 159 Q N 1.210 120.984 119.800 -0.043 0.000 2.061 159 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 159 Q C 1.783 177.755 176.000 -0.047 0.000 0.984 159 Q CA 2.210 57.988 55.803 -0.041 0.000 0.846 159 Q CB -0.082 28.638 28.738 -0.029 0.000 0.902 159 Q HN 0.211 nan 8.270 nan 0.000 0.421 160 K N -0.513 119.863 120.400 -0.040 0.000 2.057 160 K HA -0.099 4.221 4.320 0.000 0.000 0.207 160 K C 2.139 178.693 176.600 -0.076 0.000 1.049 160 K CA 1.739 57.997 56.287 -0.048 0.000 0.931 160 K CB -0.378 32.105 32.500 -0.028 0.000 0.714 160 K HN 0.558 nan 8.250 nan 0.000 0.440 161 T N -0.902 113.604 114.554 -0.080 0.000 2.881 161 T HA -0.148 4.202 4.350 0.000 0.000 0.270 161 T C 2.062 176.692 174.700 -0.117 0.000 1.068 161 T CA 1.654 63.688 62.100 -0.111 0.000 1.131 161 T CB -0.797 68.001 68.868 -0.116 0.000 0.871 161 T HN 0.334 nan 8.240 nan 0.000 0.479 162 T N -0.030 114.467 114.554 -0.094 0.000 3.007 162 T HA -0.012 4.338 4.350 0.000 0.000 0.270 162 T C 1.631 176.276 174.700 -0.091 0.000 1.107 162 T CA 0.758 62.806 62.100 -0.086 0.000 1.118 162 T CB -0.264 68.563 68.868 -0.068 0.000 0.889 162 T HN 0.371 nan 8.240 nan 0.000 0.506 163 E N 0.715 120.854 120.200 -0.102 0.000 2.447 163 E HA 0.259 4.609 4.350 0.000 0.000 0.195 163 E C 2.103 178.608 176.600 -0.157 0.000 1.028 163 E CA 0.032 56.369 56.400 -0.106 0.000 0.876 163 E CB -0.087 29.562 29.700 -0.085 0.000 0.885 163 E HN 0.519 nan 8.360 nan 0.000 0.500 164 L N 0.616 121.702 121.223 -0.227 0.000 2.093 164 L HA -0.096 4.244 4.340 0.000 0.000 0.208 164 L C 2.498 179.138 176.870 -0.383 0.000 1.085 164 L CA 1.076 55.648 54.840 -0.447 0.000 0.755 164 L CB -0.542 41.152 42.059 -0.607 0.000 0.904 164 L HN 0.062 nan 8.230 nan 0.000 0.435 165 A N 0.241 122.964 122.820 -0.162 0.000 1.908 165 A HA -0.260 4.060 4.320 0.000 0.000 0.218 165 A C 2.439 179.961 177.584 -0.103 0.000 1.181 165 A CA 1.878 53.934 52.037 0.031 0.000 0.627 165 A CB -0.570 18.481 19.000 0.084 0.000 0.818 165 A HN 0.342 nan 8.150 nan 0.000 0.445 166 R N -0.097 120.335 120.500 -0.114 0.000 2.070 166 R HA -0.129 4.211 4.340 0.000 0.000 0.233 166 R C 2.175 178.394 176.300 -0.136 0.000 1.137 166 R CA 2.227 58.254 56.100 -0.122 0.000 0.945 166 R CB -0.515 29.733 30.300 -0.085 0.000 0.845 166 R HN 0.507 nan 8.270 nan 0.000 0.430 167 V N -1.618 118.236 119.914 -0.101 0.000 2.453 167 V HA -0.155 3.965 4.120 0.000 0.000 0.247 167 V C 2.002 178.130 176.094 0.055 0.000 1.048 167 V CA 1.212 63.492 62.300 -0.032 0.000 1.049 167 V CB -1.040 30.781 31.823 -0.004 0.000 0.672 167 V HN 0.208 nan 8.190 nan 0.000 0.457 168 Y N 1.406 121.605 120.300 -0.168 0.000 2.242 168 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 168 Y C 3.223 178.812 175.900 -0.518 0.000 1.137 168 Y CA 1.073 59.061 58.100 -0.187 0.000 1.181 168 Y CB -1.125 37.352 38.460 0.028 0.000 0.989 168 Y HN 0.432 nan 8.280 nan 0.000 0.527 169 S N -0.123 115.123 115.700 -0.757 0.000 2.368 169 S HA -0.157 4.313 4.470 0.000 0.000 0.224 169 S C 2.345 176.738 174.600 -0.345 0.000 1.029 169 S CA 1.092 58.702 58.200 -0.983 0.000 0.988 169 S CB -0.438 62.240 63.200 -0.870 0.000 0.838 169 S HN 0.402 nan 8.310 nan 0.000 0.462 170 A N 1.554 124.252 122.820 -0.204 0.000 1.877 170 A HA -0.015 4.305 4.320 0.000 0.000 0.216 170 A C 2.186 179.756 177.584 -0.023 0.000 1.186 170 A CA 1.749 53.736 52.037 -0.083 0.000 0.620 170 A CB -1.028 17.930 19.000 -0.070 0.000 0.822 170 A HN 0.590 nan 8.150 nan 0.000 0.443 171 L N -0.195 121.006 121.223 -0.036 0.000 2.017 171 L HA -0.076 4.264 4.340 0.000 0.000 0.208 171 L C 2.660 179.571 176.870 0.068 0.000 1.073 171 L CA 2.409 57.254 54.840 0.009 0.000 0.745 171 L CB -0.841 41.207 42.059 -0.019 0.000 0.894 171 L HN 0.337 nan 8.230 nan 0.000 0.432 172 A N -1.565 121.264 122.820 0.015 0.000 1.902 172 A HA -0.223 4.097 4.320 0.000 0.000 0.217 172 A C 2.524 180.155 177.584 0.078 0.000 1.181 172 A CA 1.919 53.995 52.037 0.064 0.000 0.623 172 A CB -1.175 17.891 19.000 0.110 0.000 0.818 172 A HN 0.562 nan 8.150 nan 0.000 0.443 173 S N -1.504 114.230 115.700 0.056 0.000 2.356 173 S HA -0.090 4.380 4.470 0.000 0.000 0.223 173 S C 0.850 175.507 174.600 0.095 0.000 1.032 173 S CA 0.715 58.953 58.200 0.064 0.000 1.005 173 S CB -0.489 62.738 63.200 0.044 0.000 0.867 173 S HN 0.454 nan 8.310 nan 0.000 0.449 177 V N -1.835 118.113 119.914 0.056 0.000 2.914 177 V HA 0.788 4.908 4.120 0.000 0.000 0.314 177 V C -2.703 173.456 176.094 0.108 0.000 1.084 177 V CA -2.451 59.892 62.300 0.072 0.000 0.963 177 V CB 2.043 33.907 31.823 0.068 0.000 1.025 177 V HN -0.071 nan 8.190 nan 0.000 0.432 178 P HA 0.385 nan 4.420 nan 0.000 0.271 178 P C -1.270 176.167 177.300 0.228 0.000 1.218 178 P CA 0.185 63.371 63.100 0.144 0.000 0.780 178 P CB 0.308 32.064 31.700 0.093 0.000 0.901 179 F N 3.286 123.295 119.950 0.098 0.000 2.565 179 F HA 0.694 5.221 4.527 -0.000 0.000 0.313 179 F C -1.924 173.997 175.800 0.202 0.000 1.091 179 F CA -1.296 56.779 58.000 0.126 0.000 0.915 179 F CB 1.347 40.407 39.000 0.100 0.000 1.208 179 F HN 0.168 nan 8.300 nan 0.000 0.453 180 F N 4.925 124.265 119.950 -1.017 0.000 2.561 180 F HA 0.362 4.889 4.527 0.000 0.000 0.313 180 F C -1.329 173.777 175.800 -1.156 0.000 1.126 180 F CA -0.831 56.614 58.000 -0.924 0.000 0.918 180 F CB 1.231 39.981 39.000 -0.417 0.000 1.199 180 F HN 0.481 nan 8.300 nan 0.000 0.444 181 D N 4.510 123.973 120.400 -1.563 0.000 2.380 181 D HA 0.420 5.060 4.640 0.000 0.000 0.230 181 D C 0.849 176.527 176.300 -1.037 0.000 1.154 181 D CA 0.295 53.732 54.000 -0.937 0.000 0.859 181 D CB 1.692 42.239 40.800 -0.422 0.000 1.045 181 D HN 0.702 nan 8.370 nan 0.000 0.495 182 A N 3.350 125.828 122.820 -0.570 0.000 1.978 182 A HA -0.073 4.247 4.320 0.000 0.000 0.220 182 A C 2.038 179.443 177.584 -0.298 0.000 1.170 182 A CA 1.700 53.536 52.037 -0.335 0.000 0.636 182 A CB -0.761 18.153 19.000 -0.142 0.000 0.810 182 A HN 0.633 nan 8.150 nan 0.000 0.448 183 G N -0.276 108.368 108.800 -0.260 0.000 2.509 183 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 183 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 183 G C 1.722 176.501 174.900 -0.202 0.000 1.124 183 G CA 1.399 46.383 45.100 -0.193 0.000 0.776 183 G HN 0.856 nan 8.290 nan 0.000 0.547 184 S N -0.015 115.513 115.700 -0.287 0.000 2.489 184 S HA 0.001 4.471 4.470 0.000 0.000 0.228 184 S C 1.993 176.495 174.600 -0.164 0.000 0.995 184 S CA 1.262 59.325 58.200 -0.229 0.000 0.934 184 S CB 0.099 63.120 63.200 -0.298 0.000 0.771 184 S HN 0.665 nan 8.310 nan 0.000 0.522 185 V N -1.024 118.791 119.914 -0.166 0.000 3.612 185 V HA 0.555 4.675 4.120 0.000 0.000 0.268 185 V C 0.316 176.330 176.094 -0.132 0.000 1.365 185 V CA -0.249 61.992 62.300 -0.098 0.000 1.044 185 V CB -0.563 31.255 31.823 -0.008 0.000 0.820 185 V HN 0.641 nan 8.190 nan 0.000 0.444 186 I N -0.850 119.613 120.570 -0.179 0.000 2.994 186 I HA 0.882 5.052 4.170 0.000 0.000 0.306 186 I C -0.489 175.519 176.117 -0.181 0.000 1.195 186 I CA -0.633 60.541 61.300 -0.209 0.000 1.001 186 I CB 2.285 40.079 38.000 -0.344 0.000 1.244 186 I HN 0.066 nan 8.210 nan 0.000 0.437 187 S N 1.435 117.044 115.700 -0.152 0.000 2.638 187 S HA 0.511 4.981 4.470 0.000 0.000 0.298 187 S C -0.091 174.451 174.600 -0.096 0.000 1.111 187 S CA -0.635 57.500 58.200 -0.108 0.000 1.027 187 S CB 1.470 64.625 63.200 -0.076 0.000 1.064 187 S HN 0.675 nan 8.310 nan 0.000 0.525 188 T N 2.608 117.141 114.554 -0.035 0.000 2.775 188 T HA 0.189 4.539 4.350 0.000 0.000 0.281 188 T C -0.319 174.404 174.700 0.038 0.000 0.908 188 T CA -0.106 62.025 62.100 0.052 0.000 1.123 188 T CB -0.111 68.777 68.868 0.033 0.000 0.879 188 T HN 0.572 nan 8.240 nan 0.000 0.547 189 D N 2.013 122.455 120.400 0.070 0.000 2.398 189 D HA 0.155 4.795 4.640 0.000 0.000 0.210 189 D C 1.409 177.776 176.300 0.112 0.000 1.094 189 D CA -0.078 53.958 54.000 0.060 0.000 0.839 189 D CB 0.313 41.130 40.800 0.028 0.000 0.963 189 D HN 0.628 nan 8.370 nan 0.000 0.506 190 G N 0.846 109.751 108.800 0.174 0.000 2.491 190 G HA2 0.081 4.041 3.960 0.000 0.000 0.238 190 G HA3 0.081 4.041 3.960 0.000 0.000 0.238 190 G C 1.326 176.323 174.900 0.162 0.000 1.277 190 G CA -0.422 44.811 45.100 0.221 0.000 0.851 190 G HN 0.088 nan 8.290 nan 0.000 0.573 191 V N 1.325 121.347 119.914 0.179 0.000 2.568 191 V HA -0.148 3.972 4.120 0.000 0.000 0.253 191 V C 2.327 178.518 176.094 0.163 0.000 1.072 191 V CA 2.707 65.099 62.300 0.153 0.000 1.084 191 V CB -0.397 31.519 31.823 0.155 0.000 0.676 191 V HN 0.895 nan 8.190 nan 0.000 0.469 192 D N -0.743 119.776 120.400 0.198 0.000 2.355 192 D HA 0.156 4.796 4.640 0.000 0.000 0.218 192 D C 1.573 177.884 176.300 0.017 0.000 1.004 192 D CA 0.958 55.078 54.000 0.201 0.000 0.880 192 D CB -0.140 40.859 40.800 0.332 0.000 0.911 192 D HN 0.626 nan 8.370 nan 0.000 0.528 193 G N 0.109 108.896 108.800 -0.023 0.000 2.176 193 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 193 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 193 G C 0.846 175.576 174.900 -0.283 0.000 0.979 193 G CA 0.510 45.539 45.100 -0.119 0.000 0.641 193 G HN 0.465 nan 8.290 nan 0.000 0.530 194 I N -1.165 119.173 120.570 -0.386 0.000 4.228 194 I HA 0.291 4.461 4.170 0.000 0.000 0.298 194 I C 1.220 176.946 176.117 -0.651 0.000 1.206 194 I CA -0.176 60.685 61.300 -0.731 0.000 1.322 194 I CB 0.257 37.507 38.000 -1.250 0.000 1.411 194 I HN 0.183 nan 8.210 nan 0.000 0.454 195 H N -0.365 118.622 119.070 -0.139 0.000 2.585 195 H HA 0.456 5.011 4.556 -0.000 0.000 0.338 195 H C -0.931 174.571 175.328 0.290 0.000 1.295 195 H CA -0.506 55.531 56.048 -0.018 0.000 1.356 195 H CB 0.936 30.754 29.762 0.094 0.000 1.736 195 H HN -0.132 nan 8.280 nan 0.000 0.629 196 F N 0.752 120.928 119.950 0.377 0.000 2.397 196 F HA 0.224 4.751 4.527 -0.000 0.000 0.331 196 F C 0.921 176.907 175.800 0.311 0.000 1.090 196 F CA -1.130 57.023 58.000 0.255 0.000 1.065 196 F CB 1.512 40.636 39.000 0.207 0.000 1.184 196 F HN 0.520 nan 8.300 nan 0.000 0.499 197 T N -1.490 113.272 114.554 0.348 0.000 2.788 197 T HA 0.105 4.455 4.350 0.000 0.000 0.287 197 T C 0.967 175.663 174.700 -0.007 0.000 1.007 197 T CA -0.701 61.539 62.100 0.234 0.000 1.005 197 T CB 1.100 70.045 68.868 0.128 0.000 1.012 197 T HN 0.659 nan 8.240 nan 0.000 0.530 198 E N 0.718 120.878 120.200 -0.067 0.000 2.070 198 E HA -0.228 4.122 4.350 0.000 0.000 0.197 198 E C 2.475 178.991 176.600 -0.140 0.000 1.004 198 E CA 1.421 57.689 56.400 -0.220 0.000 0.805 198 E CB -0.531 29.128 29.700 -0.069 0.000 0.744 198 E HN 0.807 nan 8.360 nan 0.000 0.451 199 A N 1.493 124.271 122.820 -0.070 0.000 1.933 199 A HA -0.228 4.092 4.320 0.000 0.000 0.218 199 A C 1.813 179.326 177.584 -0.119 0.000 1.175 199 A CA 1.708 53.700 52.037 -0.075 0.000 0.628 199 A CB -0.757 18.214 19.000 -0.049 0.000 0.814 199 A HN 0.247 nan 8.150 nan 0.000 0.444 200 N N 0.092 118.704 118.700 -0.146 0.000 2.069 200 N HA -0.171 4.569 4.740 0.000 0.000 0.191 200 N C 1.581 176.904 175.510 -0.312 0.000 1.031 200 N CA 1.240 54.109 53.050 -0.302 0.000 0.852 200 N CB -0.221 38.014 38.487 -0.421 0.000 1.018 200 N HN 0.491 nan 8.380 nan 0.000 0.423 201 N N 1.063 119.676 118.700 -0.145 0.000 2.104 201 N HA -0.186 4.554 4.740 0.000 0.000 0.190 201 N C 1.819 177.333 175.510 0.006 0.000 1.024 201 N CA 0.890 53.955 53.050 0.024 0.000 0.853 201 N CB -0.183 38.266 38.487 -0.064 0.000 1.008 201 N HN 0.323 nan 8.380 nan 0.000 0.424 202 R N 1.166 121.628 120.500 -0.063 0.000 2.070 202 R HA -0.109 4.231 4.340 0.000 0.000 0.233 202 R C 1.305 177.570 176.300 -0.058 0.000 1.137 202 R CA 1.695 57.767 56.100 -0.046 0.000 0.945 202 R CB -0.076 30.189 30.300 -0.057 0.000 0.845 202 R HN 0.051 nan 8.270 nan 0.000 0.430 203 D N 0.557 120.900 120.400 -0.096 0.000 2.123 203 D HA -0.177 4.463 4.640 0.000 0.000 0.196 203 D C 1.825 178.052 176.300 -0.121 0.000 0.992 203 D CA 0.993 54.929 54.000 -0.106 0.000 0.833 203 D CB -0.205 40.517 40.800 -0.129 0.000 0.954 203 D HN 0.196 nan 8.370 nan 0.000 0.455 204 L N 0.695 121.815 121.223 -0.172 0.000 2.072 204 L HA 0.072 4.412 4.340 0.000 0.000 0.205 204 L C 2.211 178.986 176.870 -0.158 0.000 1.079 204 L CA 1.862 56.571 54.840 -0.220 0.000 0.752 204 L CB -0.912 40.900 42.059 -0.413 0.000 0.906 204 L HN 0.049 nan 8.230 nan 0.000 0.436 205 G N -1.099 107.698 108.800 -0.007 0.000 2.418 205 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 205 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 205 G C 1.526 176.414 174.900 -0.020 0.000 1.158 205 G CA 1.085 46.240 45.100 0.091 0.000 0.771 205 G HN 0.324 nan 8.290 nan 0.000 0.545 206 V N 1.489 121.373 119.914 -0.051 0.000 2.295 206 V HA -0.121 3.999 4.120 0.000 0.000 0.246 206 V C 3.326 179.347 176.094 -0.121 0.000 1.049 206 V CA 2.043 64.298 62.300 -0.076 0.000 1.024 206 V CB -0.880 30.906 31.823 -0.062 0.000 0.648 206 V HN 0.477 nan 8.190 nan 0.000 0.447 207 A N -0.307 122.430 122.820 -0.138 0.000 1.877 207 A HA -0.159 4.161 4.320 0.000 0.000 0.216 207 A C 2.211 179.551 177.584 -0.407 0.000 1.186 207 A CA 1.816 53.729 52.037 -0.207 0.000 0.620 207 A CB -0.569 18.382 19.000 -0.081 0.000 0.822 207 A HN 0.499 nan 8.150 nan 0.000 0.443 208 L N -0.872 120.120 121.223 -0.385 0.000 2.141 208 L HA -0.159 4.181 4.340 0.000 0.000 0.209 208 L C 3.061 179.761 176.870 -0.284 0.000 1.094 208 L CA 0.797 55.390 54.840 -0.412 0.000 0.763 208 L CB -0.508 41.385 42.059 -0.276 0.000 0.908 208 L HN 0.455 nan 8.230 nan 0.000 0.437 209 A N -0.314 122.379 122.820 -0.210 0.000 1.908 209 A HA -0.239 4.081 4.320 0.000 0.000 0.218 209 A C 2.298 179.739 177.584 -0.238 0.000 1.181 209 A CA 1.712 53.617 52.037 -0.220 0.000 0.627 209 A CB -0.406 18.490 19.000 -0.172 0.000 0.818 209 A HN 0.326 nan 8.150 nan 0.000 0.445 210 E N -0.056 120.013 120.200 -0.218 0.000 2.077 210 E HA -0.180 4.170 4.350 0.000 0.000 0.193 210 E C 2.153 178.630 176.600 -0.206 0.000 0.989 210 E CA 1.232 57.521 56.400 -0.185 0.000 0.800 210 E CB -0.304 29.301 29.700 -0.158 0.000 0.746 210 E HN 0.593 nan 8.360 nan 0.000 0.452 211 Q N 0.158 119.777 119.800 -0.301 0.000 2.061 211 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 211 Q C 2.441 178.333 176.000 -0.181 0.000 0.984 211 Q CA 1.235 56.869 55.803 -0.282 0.000 0.846 211 Q CB -0.642 27.822 28.738 -0.457 0.000 0.902 211 Q HN 0.223 nan 8.270 nan 0.000 0.421 212 V N 1.231 121.026 119.914 -0.199 0.000 2.295 212 V HA -0.266 3.854 4.120 0.000 0.000 0.246 212 V C 2.432 178.456 176.094 -0.115 0.000 1.049 212 V CA 1.882 64.088 62.300 -0.156 0.000 1.024 212 V CB -0.518 31.162 31.823 -0.239 0.000 0.648 212 V HN 0.327 nan 8.190 nan 0.000 0.447 213 R N -0.122 120.280 120.500 -0.163 0.000 2.105 213 R HA -0.161 4.179 4.340 0.000 0.000 0.239 213 R C 2.629 178.931 176.300 0.002 0.000 1.135 213 R CA 1.629 57.697 56.100 -0.054 0.000 0.967 213 R CB -0.569 29.688 30.300 -0.072 0.000 0.861 213 R HN 0.489 nan 8.270 nan 0.000 0.442 214 S N 0.576 116.256 115.700 -0.033 0.000 2.402 214 S HA -0.011 4.459 4.470 0.000 0.000 0.229 214 S C 1.829 176.433 174.600 0.006 0.000 1.021 214 S CA 0.812 59.004 58.200 -0.014 0.000 0.974 214 S CB 0.050 63.230 63.200 -0.033 0.000 0.800 214 S HN 0.224 nan 8.310 nan 0.000 0.484 215 L N 0.362 121.588 121.223 0.005 0.000 2.209 215 L HA 0.279 4.619 4.340 0.000 0.000 0.207 215 L C 0.794 177.693 176.870 0.048 0.000 1.094 215 L CA 0.356 55.210 54.840 0.023 0.000 0.790 215 L CB -0.101 41.967 42.059 0.015 0.000 0.932 215 L HN 0.256 nan 8.230 nan 0.000 0.447 216 L N 0.000 121.270 121.223 0.078 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.906 54.840 0.110 0.000 0.813 216 L CB 0.000 42.181 42.059 0.203 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502