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 1ngz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPKF MSTSVGDRVS ITcKASQNVG TAVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASNRYTGVPD RFTGSGSGTD FTLTISNMQS EDLADYFcQQ YSSYPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 L N 2.703 123.917 121.223 -0.015 0.000 2.433 2 L HA 0.284 4.624 4.340 -0.000 0.000 0.284 2 L C -0.399 176.455 176.870 -0.026 0.000 1.120 2 L CA 0.149 54.975 54.840 -0.025 0.000 0.879 2 L CB 0.459 42.489 42.059 -0.049 0.000 1.232 2 L HN -0.061 nan 8.230 nan 0.000 0.454 3 V N 7.013 126.923 119.914 -0.007 0.000 2.572 3 V HA 0.144 4.264 4.120 -0.000 0.000 0.291 3 V C 0.738 176.833 176.094 0.002 0.000 1.039 3 V CA -0.141 62.160 62.300 0.002 0.000 1.055 3 V CB 1.237 33.070 31.823 0.016 0.000 0.969 3 V HN 0.661 nan 8.190 nan 0.000 0.482 4 M N 4.002 123.602 119.600 0.000 0.000 2.044 4 M HA 0.298 4.778 4.480 -0.000 0.000 0.333 4 M C -0.082 176.242 176.300 0.041 0.000 1.004 4 M CA -0.156 55.146 55.300 0.003 0.000 0.954 4 M CB 0.933 33.504 32.600 -0.049 0.000 1.468 4 M HN 0.552 nan 8.290 nan 0.000 0.414 5 T N 3.387 117.978 114.554 0.062 0.000 2.727 5 T HA 0.300 4.650 4.350 -0.000 0.000 0.298 5 T C 0.097 174.864 174.700 0.111 0.000 0.942 5 T CA -0.211 61.937 62.100 0.079 0.000 0.997 5 T CB 0.723 69.634 68.868 0.072 0.000 0.917 5 T HN 0.519 nan 8.240 nan 0.000 0.487 6 Q N 2.885 122.761 119.800 0.126 0.000 2.271 6 Q HA 0.560 4.900 4.340 -0.000 0.000 0.258 6 Q C -0.562 175.539 176.000 0.167 0.000 0.936 6 Q CA -0.664 55.245 55.803 0.176 0.000 0.909 6 Q CB 0.918 29.779 28.738 0.205 0.000 1.253 6 Q HN 0.775 nan 8.270 nan 0.000 0.440 7 T N 1.242 115.905 114.554 0.181 0.000 2.916 7 T HA 0.671 5.021 4.350 -0.000 0.000 0.305 7 T C -2.796 171.996 174.700 0.152 0.000 1.119 7 T CA -1.682 60.509 62.100 0.151 0.000 1.008 7 T CB 1.883 70.823 68.868 0.121 0.000 1.129 7 T HN 0.411 nan 8.240 nan 0.000 0.480 8 P HA 0.422 nan 4.420 nan 0.000 0.281 8 P C 0.266 177.659 177.300 0.156 0.000 1.281 8 P CA -0.615 62.568 63.100 0.140 0.000 0.811 8 P CB 1.270 33.050 31.700 0.132 0.000 1.154 9 K N -0.509 120.009 120.400 0.197 0.000 2.155 9 K HA 0.122 4.442 4.320 -0.000 0.000 0.203 9 K C 0.339 177.000 176.600 0.101 0.000 1.052 9 K CA 1.216 57.629 56.287 0.209 0.000 0.948 9 K CB -0.236 32.487 32.500 0.372 0.000 0.728 9 K HN 0.465 nan 8.250 nan 0.000 0.448 10 F N -0.103 119.907 119.950 0.099 0.000 2.613 10 F HA 0.425 4.952 4.527 -0.000 0.000 0.310 10 F C -0.213 175.645 175.800 0.097 0.000 1.085 10 F CA -1.166 56.895 58.000 0.102 0.000 0.945 10 F CB 1.616 40.661 39.000 0.074 0.000 1.298 10 F HN -0.185 nan 8.300 nan 0.000 0.455 11 M N 0.819 120.586 119.600 0.278 0.000 2.490 11 M HA 0.691 5.171 4.480 -0.000 0.000 0.286 11 M C -1.719 174.702 176.300 0.200 0.000 1.185 11 M CA -0.681 54.739 55.300 0.199 0.000 0.912 11 M CB 2.337 35.019 32.600 0.137 0.000 1.744 11 M HN 0.475 nan 8.290 nan 0.000 0.494 12 S N 1.008 116.817 115.700 0.182 0.000 2.501 12 S HA 0.909 5.379 4.470 -0.000 0.000 0.301 12 S C -0.566 174.115 174.600 0.134 0.000 1.096 12 S CA -0.475 57.842 58.200 0.196 0.000 1.063 12 S CB 2.266 65.626 63.200 0.266 0.000 1.042 12 S HN 0.949 nan 8.310 nan 0.000 0.494 13 T N 0.626 115.247 114.554 0.111 0.000 2.787 13 T HA 0.689 5.039 4.350 -0.000 0.000 0.297 13 T C -1.133 173.593 174.700 0.043 0.000 1.221 13 T CA -0.485 61.653 62.100 0.063 0.000 1.006 13 T CB 1.567 70.456 68.868 0.036 0.000 1.328 13 T HN 0.712 nan 8.240 nan 0.000 0.509 14 S N 0.665 116.375 115.700 0.017 0.000 2.568 14 S HA 0.624 5.094 4.470 -0.000 0.000 0.302 14 S C -0.469 174.125 174.600 -0.009 0.000 1.082 14 S CA -0.643 57.558 58.200 0.001 0.000 1.009 14 S CB 1.655 64.853 63.200 -0.003 0.000 1.069 14 S HN 0.676 nan 8.310 nan 0.000 0.500 15 V N 2.350 122.256 119.914 -0.013 0.000 2.617 15 V HA 0.340 4.460 4.120 -0.000 0.000 0.304 15 V C 1.483 177.562 176.094 -0.026 0.000 1.040 15 V CA 1.835 64.123 62.300 -0.019 0.000 1.149 15 V CB 0.002 31.815 31.823 -0.017 0.000 0.914 15 V HN 1.319 nan 8.190 nan 0.000 0.487 16 G N 3.642 112.420 108.800 -0.037 0.000 2.234 16 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.235 16 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.235 16 G C 0.002 174.874 174.900 -0.047 0.000 0.997 16 G CA 0.089 45.164 45.100 -0.041 0.000 0.623 16 G HN 0.651 nan 8.290 nan 0.000 0.514 17 D N -0.138 120.235 120.400 -0.045 0.000 2.423 17 D HA 0.572 5.212 4.640 -0.000 0.000 0.255 17 D C 0.720 176.977 176.300 -0.071 0.000 1.174 17 D CA -0.296 53.676 54.000 -0.047 0.000 1.008 17 D CB 0.781 41.564 40.800 -0.028 0.000 1.101 17 D HN 0.435 nan 8.370 nan 0.000 0.516 18 R N -0.088 120.369 120.500 -0.071 0.000 2.532 18 R HA 0.575 4.915 4.340 -0.000 0.000 0.295 18 R C -1.482 174.762 176.300 -0.094 0.000 0.968 18 R CA -0.626 55.415 56.100 -0.098 0.000 0.916 18 R CB 0.990 31.236 30.300 -0.090 0.000 1.124 18 R HN 0.149 nan 8.270 nan 0.000 0.463 19 V N 2.561 122.395 119.914 -0.133 0.000 2.604 19 V HA 0.431 4.551 4.120 -0.000 0.000 0.305 19 V C -0.783 175.219 176.094 -0.154 0.000 1.043 19 V CA -0.664 61.561 62.300 -0.125 0.000 0.888 19 V CB 2.139 33.873 31.823 -0.147 0.000 0.995 19 V HN 0.842 nan 8.190 nan 0.000 0.429 20 S N 5.267 120.900 115.700 -0.111 0.000 2.561 20 S HA 0.728 5.198 4.470 -0.000 0.000 0.303 20 S C -0.640 173.909 174.600 -0.086 0.000 1.110 20 S CA -0.399 57.731 58.200 -0.117 0.000 1.034 20 S CB 1.241 64.397 63.200 -0.073 0.000 1.010 20 S HN 0.528 nan 8.310 nan 0.000 0.482 21 I N 2.405 122.894 120.570 -0.135 0.000 2.509 21 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 21 I C -0.240 175.922 176.117 0.076 0.000 1.020 21 I CA -0.431 60.851 61.300 -0.030 0.000 1.088 21 I CB 2.304 40.263 38.000 -0.068 0.000 1.267 21 I HN 0.425 nan 8.210 nan 0.000 0.430 22 T N 4.060 118.744 114.554 0.216 0.000 2.856 22 T HA 0.462 4.812 4.350 -0.000 0.000 0.283 22 T C -0.946 173.983 174.700 0.382 0.000 1.008 22 T CA -0.377 61.897 62.100 0.290 0.000 0.997 22 T CB 1.409 70.376 68.868 0.165 0.000 0.992 22 T HN 0.520 nan 8.240 nan 0.000 0.454 23 c N 3.049 121.899 118.600 0.417 0.000 2.481 23 c HA 0.554 5.124 4.570 -0.000 0.000 0.324 23 c C -0.358 173.894 174.090 0.270 0.000 1.170 23 c CA -1.018 55.485 56.329 0.291 0.000 1.361 23 c CB 0.822 43.423 42.510 0.152 0.000 1.977 23 c HN 0.833 nan 8.230 nan 0.000 0.459 24 K N 2.398 122.905 120.400 0.179 0.000 2.323 24 K HA 0.723 5.043 4.320 -0.000 0.000 0.259 24 K C -0.426 176.248 176.600 0.122 0.000 0.947 24 K CA -0.104 56.273 56.287 0.149 0.000 0.819 24 K CB 2.007 34.563 32.500 0.094 0.000 1.109 24 K HN 0.749 nan 8.250 nan 0.000 0.429 25 A N 1.184 124.091 122.820 0.145 0.000 2.310 25 A HA 0.212 4.532 4.320 -0.000 0.000 0.299 25 A C 1.019 178.637 177.584 0.056 0.000 1.147 25 A CA -0.458 51.632 52.037 0.090 0.000 0.818 25 A CB 0.611 19.681 19.000 0.117 0.000 1.096 25 A HN 0.822 nan 8.150 nan 0.000 0.495 26 S N 1.076 116.794 115.700 0.030 0.000 2.561 26 S HA 0.070 4.540 4.470 -0.000 0.000 0.225 26 S C 0.523 175.133 174.600 0.017 0.000 0.977 26 S CA 0.615 58.828 58.200 0.022 0.000 0.926 26 S CB -0.216 62.993 63.200 0.015 0.000 0.769 26 S HN 0.741 nan 8.310 nan 0.000 0.533 27 Q N 0.404 120.214 119.800 0.017 0.000 2.462 27 Q HA 0.354 4.694 4.340 -0.000 0.000 0.285 27 Q C -1.422 174.592 176.000 0.024 0.000 1.035 27 Q CA -0.944 54.866 55.803 0.012 0.000 0.799 27 Q CB 1.010 29.747 28.738 -0.001 0.000 1.452 27 Q HN 0.180 nan 8.270 nan 0.000 0.404 28 N N 1.159 119.873 118.700 0.022 0.000 2.468 28 N HA 0.034 4.774 4.740 -0.000 0.000 0.265 28 N C 0.097 175.622 175.510 0.024 0.000 1.199 28 N CA 0.342 53.415 53.050 0.038 0.000 0.928 28 N CB 1.092 39.593 38.487 0.023 0.000 1.059 28 N HN 0.512 nan 8.380 nan 0.000 0.467 29 V N 1.294 121.240 119.914 0.054 0.000 3.176 29 V HA 0.413 4.533 4.120 -0.000 0.000 0.332 29 V C 1.313 177.386 176.094 -0.035 0.000 1.414 29 V CA 0.255 62.529 62.300 -0.044 0.000 1.133 29 V CB -0.358 31.369 31.823 -0.160 0.000 1.088 29 V HN 0.798 nan 8.190 nan 0.000 0.473 30 G N 2.577 111.414 108.800 0.062 0.000 2.629 30 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.313 30 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.313 30 G C 0.799 175.787 174.900 0.148 0.000 1.217 30 G CA 1.600 46.740 45.100 0.066 0.000 0.994 30 G HN 1.528 nan 8.290 nan 0.000 0.549 31 T N -2.402 112.177 114.554 0.040 0.000 3.200 31 T HA 0.670 5.020 4.350 -0.000 0.000 0.284 31 T C 0.896 175.496 174.700 -0.166 0.000 1.009 31 T CA 1.204 63.340 62.100 0.059 0.000 0.907 31 T CB 0.854 69.775 68.868 0.088 0.000 1.120 31 T HN 1.868 nan 8.240 nan 0.000 0.534 32 A N 1.563 124.158 122.820 -0.376 0.000 3.077 32 A HA 0.616 4.936 4.320 -0.000 0.000 0.255 32 A C 0.030 176.875 177.584 -1.232 0.000 1.728 32 A CA -0.301 51.200 52.037 -0.894 0.000 1.383 32 A CB -0.750 17.726 19.000 -0.873 0.000 1.097 32 A HN 0.431 nan 8.150 nan 0.000 0.634 33 V N 0.309 119.782 119.914 -0.736 0.000 2.735 33 V HA 0.787 4.907 4.120 -0.000 0.000 0.310 33 V C 0.203 176.202 176.094 -0.158 0.000 1.061 33 V CA -0.206 61.724 62.300 -0.618 0.000 0.913 33 V CB 1.813 33.033 31.823 -1.006 0.000 1.005 33 V HN 0.813 nan 8.190 nan 0.000 0.428 34 A N 3.274 126.023 122.820 -0.118 0.000 2.413 34 A HA 0.932 5.252 4.320 -0.000 0.000 0.307 34 A C -1.958 175.439 177.584 -0.312 0.000 1.087 34 A CA -0.564 51.434 52.037 -0.066 0.000 0.750 34 A CB 1.349 20.358 19.000 0.014 0.000 1.296 34 A HN 0.789 nan 8.150 nan 0.000 0.423 35 W N -0.055 121.092 121.300 -0.255 0.000 2.819 35 W HA 0.691 5.351 4.660 -0.000 0.000 0.337 35 W C -1.269 174.946 176.519 -0.507 0.000 1.077 35 W CA 0.045 57.278 57.345 -0.187 0.000 1.226 35 W CB 1.738 31.161 29.460 -0.062 0.000 1.419 35 W HN 0.627 nan 8.180 nan 0.000 0.502 36 Y N 0.752 120.969 120.300 -0.138 0.000 2.576 36 Y HA 0.418 4.968 4.550 -0.000 0.000 0.346 36 Y C -0.187 175.455 175.900 -0.430 0.000 1.018 36 Y CA -1.500 56.346 58.100 -0.423 0.000 1.050 36 Y CB 2.084 40.018 38.460 -0.877 0.000 1.280 36 Y HN 0.301 nan 8.280 nan 0.000 0.474 37 Q N 2.135 121.823 119.800 -0.187 0.000 2.309 37 Q HA 0.488 4.828 4.340 -0.000 0.000 0.264 37 Q C -1.616 174.240 176.000 -0.241 0.000 1.008 37 Q CA -0.833 54.758 55.803 -0.353 0.000 0.853 37 Q CB 2.168 30.736 28.738 -0.282 0.000 1.314 37 Q HN 0.824 nan 8.270 nan 0.000 0.448 38 Q N 3.050 122.704 119.800 -0.245 0.000 2.271 38 Q HA 0.390 4.730 4.340 -0.000 0.000 0.268 38 Q C -1.726 174.222 176.000 -0.086 0.000 1.021 38 Q CA -0.550 55.211 55.803 -0.070 0.000 0.802 38 Q CB 1.846 30.647 28.738 0.105 0.000 1.282 38 Q HN 0.550 nan 8.270 nan 0.000 0.431 39 K N 3.388 123.757 120.400 -0.050 0.000 2.156 39 K HA 0.535 4.855 4.320 -0.000 0.000 0.250 39 K C -2.571 174.025 176.600 -0.008 0.000 0.955 39 K CA -2.091 54.178 56.287 -0.030 0.000 0.855 39 K CB 1.416 33.904 32.500 -0.020 0.000 1.101 39 K HN 0.408 nan 8.250 nan 0.000 0.434 40 P HA -0.099 nan 4.420 nan 0.000 0.261 40 P C 0.480 177.784 177.300 0.006 0.000 1.173 40 P CA 1.150 64.257 63.100 0.011 0.000 0.760 40 P CB 0.306 32.020 31.700 0.024 0.000 0.783 41 G N 1.675 110.476 108.800 0.001 0.000 2.184 41 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 41 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 41 G C 0.026 174.923 174.900 -0.005 0.000 0.975 41 G CA -0.115 44.984 45.100 -0.002 0.000 0.642 41 G HN 0.592 nan 8.290 nan 0.000 0.536 42 Q N -0.016 119.781 119.800 -0.005 0.000 2.359 42 Q HA 0.648 4.988 4.340 -0.000 0.000 0.275 42 Q C 0.323 176.319 176.000 -0.006 0.000 1.082 42 Q CA -0.217 55.583 55.803 -0.005 0.000 0.849 42 Q CB 1.868 30.604 28.738 -0.003 0.000 1.377 42 Q HN 0.556 nan 8.270 nan 0.000 0.452 43 S N 0.189 115.886 115.700 -0.005 0.000 2.632 43 S HA 0.501 4.971 4.470 -0.000 0.000 0.267 43 S C -2.416 172.194 174.600 0.017 0.000 1.276 43 S CA -1.143 57.054 58.200 -0.005 0.000 0.998 43 S CB 0.429 63.623 63.200 -0.010 0.000 0.953 43 S HN 0.258 nan 8.310 nan 0.000 0.547 44 P HA 0.308 nan 4.420 nan 0.000 0.272 44 P C -0.830 176.518 177.300 0.079 0.000 1.230 44 P CA -0.347 62.805 63.100 0.086 0.000 0.788 44 P CB 0.346 32.139 31.700 0.156 0.000 0.949 45 K N 1.241 121.685 120.400 0.073 0.000 2.378 45 K HA 0.443 4.763 4.320 -0.000 0.000 0.252 45 K C -0.929 175.684 176.600 0.022 0.000 0.931 45 K CA -1.081 55.228 56.287 0.035 0.000 0.794 45 K CB 1.692 34.183 32.500 -0.016 0.000 1.181 45 K HN 0.244 nan 8.250 nan 0.000 0.425 46 L N 4.074 125.234 121.223 -0.106 0.000 2.367 46 L HA 0.155 4.495 4.340 -0.000 0.000 0.275 46 L C 0.138 176.863 176.870 -0.242 0.000 1.129 46 L CA 0.528 55.153 54.840 -0.359 0.000 0.839 46 L CB 0.287 41.980 42.059 -0.610 0.000 1.133 46 L HN 0.749 nan 8.230 nan 0.000 0.453 47 L N 4.958 126.039 121.223 -0.237 0.000 2.435 47 L HA 0.330 4.670 4.340 -0.000 0.000 0.195 47 L C -0.131 176.749 176.870 0.017 0.000 1.072 47 L CA 0.023 54.788 54.840 -0.125 0.000 0.833 47 L CB 0.152 42.098 42.059 -0.189 0.000 1.081 47 L HN 0.419 nan 8.230 nan 0.000 0.485 48 I N -0.608 119.982 120.570 0.033 0.000 2.769 48 I HA 0.332 4.502 4.170 -0.000 0.000 0.298 48 I C -1.132 175.071 176.117 0.144 0.000 1.128 48 I CA -0.683 60.681 61.300 0.107 0.000 1.031 48 I CB 1.864 39.972 38.000 0.181 0.000 1.235 48 I HN 0.033 nan 8.210 nan 0.000 0.423 49 Y N 0.554 120.895 120.300 0.069 0.000 2.609 49 Y HA 0.613 5.163 4.550 -0.000 0.000 0.342 49 Y C 0.599 176.583 175.900 0.140 0.000 1.058 49 Y CA -1.612 56.539 58.100 0.085 0.000 1.055 49 Y CB 1.264 39.742 38.460 0.030 0.000 1.292 49 Y HN 0.564 nan 8.280 nan 0.000 0.476 50 S N 0.079 115.964 115.700 0.309 0.000 3.587 50 S HA -0.115 4.355 4.470 -0.000 0.000 0.337 50 S C 1.044 175.675 174.600 0.051 0.000 1.119 50 S CA 1.567 59.858 58.200 0.152 0.000 0.976 50 S CB -1.855 61.407 63.200 0.104 0.000 0.922 50 S HN 2.250 nan 8.310 nan 0.000 0.503 51 A N -1.097 121.766 122.820 0.070 0.000 3.292 51 A HA -0.352 3.968 4.320 -0.000 0.000 0.241 51 A C 1.601 179.291 177.584 0.177 0.000 0.569 51 A CA 2.520 54.657 52.037 0.167 0.000 1.149 51 A CB -2.275 16.878 19.000 0.256 0.000 1.321 51 A HN 2.091 nan 8.150 nan 0.000 0.679 52 S N -1.738 113.993 115.700 0.052 0.000 2.817 52 S HA 0.323 4.793 4.470 -0.000 0.000 0.262 52 S C -0.111 174.435 174.600 -0.089 0.000 1.051 52 S CA 0.574 58.781 58.200 0.010 0.000 1.185 52 S CB -0.103 63.110 63.200 0.021 0.000 1.152 52 S HN 0.784 nan 8.310 nan 0.000 0.653 53 N N 3.092 121.645 118.700 -0.245 0.000 2.406 53 N HA 0.212 4.952 4.740 -0.000 0.000 0.251 53 N C -0.477 174.807 175.510 -0.377 0.000 1.069 53 N CA -0.133 52.660 53.050 -0.428 0.000 0.947 53 N CB 0.953 38.905 38.487 -0.891 0.000 1.111 53 N HN 0.420 nan 8.380 nan 0.000 0.497 54 R N 3.754 124.174 120.500 -0.133 0.000 2.401 54 R HA 0.008 4.348 4.340 -0.000 0.000 0.299 54 R C -0.463 175.906 176.300 0.115 0.000 1.064 54 R CA -0.352 55.753 56.100 0.008 0.000 1.000 54 R CB 0.248 30.568 30.300 0.034 0.000 0.973 54 R HN 0.460 nan 8.270 nan 0.000 0.438 55 Y N 3.080 123.442 120.300 0.104 0.000 2.457 55 Y HA -0.048 4.502 4.550 -0.000 0.000 0.341 55 Y C 0.612 176.568 175.900 0.094 0.000 1.240 55 Y CA 0.845 59.062 58.100 0.195 0.000 1.437 55 Y CB 0.790 39.331 38.460 0.135 0.000 1.328 55 Y HN 0.630 nan 8.280 nan 0.000 0.588 56 T N 3.569 117.728 114.554 -0.658 0.000 2.946 56 T HA 0.306 4.656 4.350 -0.000 0.000 0.311 56 T C 1.096 175.617 174.700 -0.298 0.000 1.063 56 T CA 1.324 63.147 62.100 -0.461 0.000 1.139 56 T CB -0.511 68.043 68.868 -0.523 0.000 0.994 56 T HN 1.321 nan 8.240 nan 0.000 0.547 57 G N 2.820 111.550 108.800 -0.117 0.000 2.205 57 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.261 57 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.261 57 G C 0.226 175.142 174.900 0.027 0.000 0.980 57 G CA 0.178 45.260 45.100 -0.030 0.000 0.632 57 G HN 0.967 nan 8.290 nan 0.000 0.533 58 V N 2.434 122.374 119.914 0.042 0.000 2.530 58 V HA 0.428 4.548 4.120 -0.000 0.000 0.282 58 V C -1.308 174.863 176.094 0.128 0.000 1.048 58 V CA -1.300 61.040 62.300 0.066 0.000 0.997 58 V CB 1.286 33.136 31.823 0.045 0.000 0.987 58 V HN 0.134 nan 8.190 nan 0.000 0.477 59 P HA 0.023 nan 4.420 nan 0.000 0.265 59 P C 0.605 178.046 177.300 0.234 0.000 1.193 59 P CA -0.043 63.200 63.100 0.239 0.000 0.765 59 P CB 0.387 32.276 31.700 0.316 0.000 0.823 60 D N 3.849 124.313 120.400 0.108 0.000 2.384 60 D HA -0.172 4.468 4.640 -0.000 0.000 0.222 60 D C 0.937 177.248 176.300 0.019 0.000 0.976 60 D CA 0.837 54.875 54.000 0.063 0.000 0.915 60 D CB -0.064 40.750 40.800 0.023 0.000 0.896 60 D HN 0.360 nan 8.370 nan 0.000 0.523 61 R N -0.788 119.697 120.500 -0.026 0.000 2.235 61 R HA 0.057 4.397 4.340 -0.000 0.000 0.213 61 R C 0.141 176.242 176.300 -0.332 0.000 1.059 61 R CA 0.297 56.273 56.100 -0.207 0.000 0.997 61 R CB -0.101 30.008 30.300 -0.319 0.000 0.884 61 R HN 0.152 nan 8.270 nan 0.000 0.462 62 F N 0.296 120.208 119.950 -0.063 0.000 2.410 62 F HA 0.249 4.776 4.527 -0.000 0.000 0.349 62 F C 0.361 176.101 175.800 -0.101 0.000 1.117 62 F CA -0.092 57.849 58.000 -0.098 0.000 1.104 62 F CB 1.804 40.767 39.000 -0.063 0.000 1.122 62 F HN -0.292 nan 8.300 nan 0.000 0.483 63 T N 2.044 116.601 114.554 0.005 0.000 2.916 63 T HA 0.656 5.006 4.350 -0.000 0.000 0.298 63 T C -0.191 174.450 174.700 -0.098 0.000 1.031 63 T CA -0.931 61.148 62.100 -0.035 0.000 0.993 63 T CB 1.773 70.607 68.868 -0.057 0.000 1.045 63 T HN 0.786 nan 8.240 nan 0.000 0.454 64 G N 1.270 110.038 108.800 -0.053 0.000 2.448 64 G HA2 0.715 4.675 3.960 -0.000 0.000 0.324 64 G HA3 0.715 4.675 3.960 -0.000 0.000 0.324 64 G C -0.710 174.221 174.900 0.052 0.000 1.203 64 G CA -0.654 44.427 45.100 -0.033 0.000 0.954 64 G HN 0.906 nan 8.290 nan 0.000 0.480 65 S N -0.696 115.070 115.700 0.111 0.000 2.638 65 S HA 0.955 5.425 4.470 -0.000 0.000 0.274 65 S C -0.173 174.530 174.600 0.172 0.000 1.157 65 S CA -0.201 58.063 58.200 0.106 0.000 0.826 65 S CB 1.760 64.974 63.200 0.024 0.000 1.139 65 S HN 2.563 nan 8.310 nan 0.000 0.474 66 G N -0.407 108.425 108.800 0.053 0.000 2.484 66 G HA2 0.413 4.373 3.960 -0.000 0.000 0.685 66 G HA3 0.413 4.373 3.960 -0.000 0.000 0.685 66 G C -0.751 174.062 174.900 -0.145 0.000 1.294 66 G CA -0.231 44.768 45.100 -0.168 0.000 0.879 66 G HN 1.797 nan 8.290 nan 0.000 0.646 67 S N 0.207 115.680 115.700 -0.377 0.000 2.605 67 S HA 0.824 5.294 4.470 -0.000 0.000 0.279 67 S C 0.797 175.275 174.600 -0.203 0.000 1.166 67 S CA 1.391 59.522 58.200 -0.115 0.000 0.975 67 S CB 0.817 64.003 63.200 -0.023 0.000 1.111 67 S HN 2.939 nan 8.310 nan 0.000 0.465 68 G N 3.558 112.356 108.800 -0.002 0.000 3.662 68 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.251 68 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.251 68 G C 0.845 175.790 174.900 0.076 0.000 1.815 68 G CA 0.975 46.080 45.100 0.008 0.000 1.373 68 G HN 1.826 nan 8.290 nan 0.000 0.571 69 T N -2.311 112.173 114.554 -0.117 0.000 2.966 69 T HA 0.397 4.747 4.350 -0.000 0.000 0.254 69 T C -0.153 174.490 174.700 -0.094 0.000 0.961 69 T CA 1.154 63.275 62.100 0.034 0.000 0.915 69 T CB 0.831 69.711 68.868 0.021 0.000 1.186 69 T HN 0.363 nan 8.240 nan 0.000 0.505 70 D N 1.400 121.532 120.400 -0.446 0.000 2.349 70 D HA 0.601 5.241 4.640 -0.000 0.000 0.232 70 D C -1.296 174.616 176.300 -0.647 0.000 1.071 70 D CA -0.342 53.463 54.000 -0.325 0.000 0.832 70 D CB 0.891 41.587 40.800 -0.173 0.000 1.086 70 D HN 0.276 nan 8.370 nan 0.000 0.504 71 F N 0.385 120.417 119.950 0.138 0.000 2.546 71 F HA 0.533 5.060 4.527 -0.000 0.000 0.320 71 F C 0.635 176.649 175.800 0.357 0.000 1.076 71 F CA -0.675 57.469 58.000 0.241 0.000 0.928 71 F CB 2.152 41.311 39.000 0.266 0.000 1.189 71 F HN -0.095 nan 8.300 nan 0.000 0.465 72 T N 3.319 118.118 114.554 0.410 0.000 2.886 72 T HA 0.526 4.876 4.350 -0.000 0.000 0.292 72 T C -1.568 172.994 174.700 -0.230 0.000 1.012 72 T CA -0.485 61.693 62.100 0.130 0.000 0.982 72 T CB 1.755 70.633 68.868 0.017 0.000 1.018 72 T HN 0.436 nan 8.240 nan 0.000 0.451 73 L N 3.171 123.946 121.223 -0.747 0.000 2.287 73 L HA 0.694 5.034 4.340 -0.000 0.000 0.287 73 L C -0.498 176.054 176.870 -0.528 0.000 1.022 73 L CA 0.195 54.415 54.840 -1.034 0.000 0.814 73 L CB 1.322 42.276 42.059 -1.842 0.000 1.217 73 L HN 0.626 nan 8.230 nan 0.000 0.420 74 T N 6.641 120.982 114.554 -0.355 0.000 2.792 74 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 74 T C -0.249 174.282 174.700 -0.281 0.000 0.990 74 T CA -0.134 61.808 62.100 -0.263 0.000 0.960 74 T CB 0.824 69.583 68.868 -0.181 0.000 0.939 74 T HN 0.426 nan 8.240 nan 0.000 0.439 75 I N 2.739 123.113 120.570 -0.326 0.000 2.355 75 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 75 I C 0.323 176.238 176.117 -0.337 0.000 0.999 75 I CA -0.563 60.460 61.300 -0.461 0.000 1.163 75 I CB 1.525 39.199 38.000 -0.544 0.000 1.316 75 I HN 0.498 nan 8.210 nan 0.000 0.454 76 S N 4.128 119.636 115.700 -0.320 0.000 2.654 76 S HA 0.246 4.716 4.470 -0.000 0.000 0.283 76 S C 0.489 174.966 174.600 -0.205 0.000 1.180 76 S CA -0.461 57.611 58.200 -0.212 0.000 1.021 76 S CB 1.006 64.110 63.200 -0.161 0.000 1.018 76 S HN 0.775 nan 8.310 nan 0.000 0.532 77 N N 0.996 119.613 118.700 -0.138 0.000 2.686 77 N HA -0.190 4.550 4.740 -0.000 0.000 0.261 77 N C -0.375 175.061 175.510 -0.122 0.000 1.001 77 N CA 0.197 53.182 53.050 -0.109 0.000 0.764 77 N CB -1.166 37.266 38.487 -0.092 0.000 0.898 77 N HN 0.638 nan 8.380 nan 0.000 0.544 78 M N 0.900 120.427 119.600 -0.122 0.000 2.243 78 M HA -0.032 4.448 4.480 -0.000 0.000 0.365 78 M C -0.103 176.162 176.300 -0.058 0.000 1.327 78 M CA 1.033 56.270 55.300 -0.106 0.000 0.918 78 M CB 0.384 32.942 32.600 -0.070 0.000 1.894 78 M HN 0.254 nan 8.290 nan 0.000 0.473 79 Q N 2.510 122.289 119.800 -0.036 0.000 2.387 79 Q HA 0.380 4.720 4.340 -0.000 0.000 0.273 79 Q C 0.972 176.991 176.000 0.032 0.000 1.089 79 Q CA 0.289 56.092 55.803 -0.001 0.000 0.824 79 Q CB 1.586 30.329 28.738 0.009 0.000 1.367 79 Q HN 0.937 nan 8.270 nan 0.000 0.443 80 S N 0.473 116.190 115.700 0.029 0.000 2.402 80 S HA -0.208 4.262 4.470 -0.000 0.000 0.233 80 S C 1.147 175.785 174.600 0.062 0.000 1.030 80 S CA 1.741 59.964 58.200 0.038 0.000 1.003 80 S CB -0.108 63.105 63.200 0.021 0.000 0.813 80 S HN 0.719 nan 8.310 nan 0.000 0.477 81 E N 1.452 121.695 120.200 0.072 0.000 2.478 81 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 81 E C 0.257 176.945 176.600 0.147 0.000 1.046 81 E CA 0.832 57.287 56.400 0.092 0.000 0.870 81 E CB -0.409 29.344 29.700 0.088 0.000 0.818 81 E HN 0.545 nan 8.360 nan 0.000 0.527 82 D N 1.068 121.574 120.400 0.177 0.000 2.349 82 D HA 0.104 4.744 4.640 -0.000 0.000 0.215 82 D C 0.583 177.064 176.300 0.301 0.000 1.016 82 D CA 0.058 54.240 54.000 0.304 0.000 0.870 82 D CB 0.198 41.145 40.800 0.245 0.000 0.917 82 D HN 0.221 nan 8.370 nan 0.000 0.524 83 L N 1.189 122.522 121.223 0.182 0.000 2.500 83 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 83 L C 0.573 177.512 176.870 0.114 0.000 1.149 83 L CA 0.004 54.940 54.840 0.161 0.000 0.897 83 L CB 0.186 42.310 42.059 0.109 0.000 1.178 83 L HN -0.036 nan 8.230 nan 0.000 0.473 84 A N 3.175 126.054 122.820 0.098 0.000 2.375 84 A HA 0.462 4.782 4.320 -0.000 0.000 0.299 84 A C -1.866 175.640 177.584 -0.130 0.000 1.044 84 A CA -0.798 51.199 52.037 -0.066 0.000 0.585 84 A CB 0.600 19.472 19.000 -0.214 0.000 1.438 84 A HN 0.469 nan 8.150 nan 0.000 0.574 85 D N -0.361 119.904 120.400 -0.225 0.000 2.193 85 D HA 0.696 5.336 4.640 -0.000 0.000 0.249 85 D C -1.458 174.639 176.300 -0.338 0.000 1.034 85 D CA 0.737 54.660 54.000 -0.128 0.000 0.902 85 D CB 0.908 41.703 40.800 -0.009 0.000 1.182 85 D HN 0.344 nan 8.370 nan 0.000 0.436 86 Y N 0.793 121.191 120.300 0.164 0.000 2.477 86 Y HA 0.529 5.079 4.550 -0.000 0.000 0.347 86 Y C -0.434 175.672 175.900 0.343 0.000 0.981 86 Y CA -1.164 57.039 58.100 0.173 0.000 1.033 86 Y CB 1.488 40.056 38.460 0.180 0.000 1.245 86 Y HN 0.253 nan 8.280 nan 0.000 0.455 87 F N 0.221 120.465 119.950 0.490 0.000 2.654 87 F HA 0.781 5.308 4.527 -0.000 0.000 0.308 87 F C -0.789 175.198 175.800 0.312 0.000 1.108 87 F CA -1.866 56.356 58.000 0.371 0.000 0.957 87 F CB 0.245 39.366 39.000 0.202 0.000 1.309 87 F HN 0.619 nan 8.300 nan 0.000 0.446 88 c N 1.179 119.872 118.600 0.156 0.000 2.354 88 c HA 0.905 5.475 4.570 -0.000 0.000 0.381 88 c C -0.613 173.481 174.090 0.006 0.000 1.240 88 c CA -0.404 55.643 56.329 -0.470 0.000 2.089 88 c CB 1.509 43.269 42.510 -1.250 0.000 2.234 88 c HN 1.203 nan 8.230 nan 0.000 0.544 89 Q N 0.790 120.459 119.800 -0.218 0.000 2.386 89 Q HA 0.488 4.828 4.340 -0.000 0.000 0.274 89 Q C -1.891 173.898 176.000 -0.352 0.000 1.011 89 Q CA -0.132 55.507 55.803 -0.272 0.000 0.867 89 Q CB 2.161 30.791 28.738 -0.180 0.000 1.409 89 Q HN 0.955 nan 8.270 nan 0.000 0.395 90 Q N 1.783 121.341 119.800 -0.403 0.000 2.309 90 Q HA 0.440 4.780 4.340 -0.000 0.000 0.264 90 Q C -1.246 174.550 176.000 -0.340 0.000 1.008 90 Q CA -0.411 55.129 55.803 -0.439 0.000 0.853 90 Q CB 0.955 29.457 28.738 -0.393 0.000 1.314 90 Q HN 0.682 nan 8.270 nan 0.000 0.448 91 Y N -0.074 120.029 120.300 -0.329 0.000 2.721 91 Y HA 0.487 5.037 4.550 -0.000 0.000 0.251 91 Y C 1.013 176.723 175.900 -0.318 0.000 1.136 91 Y CA -0.359 57.526 58.100 -0.359 0.000 1.142 91 Y CB 0.182 38.469 38.460 -0.289 0.000 1.212 91 Y HN 0.639 nan 8.280 nan 0.000 0.565 92 S N 0.114 115.579 115.700 -0.391 0.000 2.395 92 S HA 0.078 4.548 4.470 -0.000 0.000 0.225 92 S C 0.768 175.255 174.600 -0.190 0.000 1.027 92 S CA 0.987 59.025 58.200 -0.270 0.000 0.965 92 S CB -0.108 62.946 63.200 -0.244 0.000 0.812 92 S HN 0.465 nan 8.310 nan 0.000 0.482 93 S N -1.020 114.546 115.700 -0.224 0.000 2.564 93 S HA 0.646 5.116 4.470 -0.000 0.000 0.274 93 S C -1.876 172.591 174.600 -0.222 0.000 1.124 93 S CA -0.702 57.404 58.200 -0.157 0.000 0.869 93 S CB 0.790 63.949 63.200 -0.069 0.000 1.105 93 S HN 0.323 nan 8.310 nan 0.000 0.472 94 Y N 3.018 123.312 120.300 -0.011 0.000 2.320 94 Y HA 0.478 5.028 4.550 -0.000 0.000 0.324 94 Y C -1.428 174.465 175.900 -0.011 0.000 1.190 94 Y CA -1.524 56.570 58.100 -0.009 0.000 1.215 94 Y CB 0.592 39.052 38.460 0.000 0.000 1.221 94 Y HN 0.519 nan 8.280 nan 0.000 0.486 95 P HA 0.168 nan 4.420 nan 0.000 0.275 95 P C -0.804 176.517 177.300 0.034 0.000 1.227 95 P CA -0.250 62.955 63.100 0.175 0.000 0.781 95 P CB 0.977 32.744 31.700 0.111 0.000 0.906 96 L N 2.101 123.328 121.223 0.007 0.000 2.483 96 L HA 0.235 4.575 4.340 -0.000 0.000 0.276 96 L C 1.167 177.930 176.870 -0.179 0.000 1.213 96 L CA 0.329 55.058 54.840 -0.186 0.000 0.843 96 L CB -0.086 41.856 42.059 -0.195 0.000 1.107 96 L HN 0.578 nan 8.230 nan 0.000 0.487 97 T N -1.296 113.062 114.554 -0.327 0.000 2.903 97 T HA 0.700 5.050 4.350 -0.000 0.000 0.299 97 T C -0.759 173.683 174.700 -0.430 0.000 1.093 97 T CA -0.745 61.221 62.100 -0.222 0.000 1.002 97 T CB 1.620 70.429 68.868 -0.099 0.000 1.127 97 T HN 0.199 nan 8.240 nan 0.000 0.488 98 F N -0.009 119.898 119.950 -0.071 0.000 2.561 98 F HA 0.711 5.238 4.527 -0.000 0.000 0.321 98 F C 1.157 176.923 175.800 -0.058 0.000 1.065 98 F CA -0.883 57.074 58.000 -0.071 0.000 0.934 98 F CB 1.811 40.706 39.000 -0.175 0.000 1.215 98 F HN 1.005 nan 8.300 nan 0.000 0.471 99 G N -0.030 108.880 108.800 0.182 0.000 2.606 99 G HA2 0.372 4.332 3.960 -0.000 0.000 0.252 99 G HA3 0.372 4.332 3.960 -0.000 0.000 0.252 99 G C 0.933 175.907 174.900 0.122 0.000 1.206 99 G CA -0.219 44.959 45.100 0.130 0.000 0.861 99 G HN 0.958 nan 8.290 nan 0.000 0.561 100 G N -1.064 107.797 108.800 0.101 0.000 2.598 100 G HA2 0.463 4.423 3.960 -0.000 0.000 0.215 100 G HA3 0.463 4.423 3.960 -0.000 0.000 0.215 100 G C 1.007 175.952 174.900 0.074 0.000 1.131 100 G CA 0.951 46.090 45.100 0.064 0.000 0.785 100 G HN 1.976 nan 8.290 nan 0.000 0.539 101 G N -2.061 106.836 108.800 0.163 0.000 2.663 101 G HA2 0.207 4.167 3.960 -0.000 0.000 0.686 101 G HA3 0.207 4.167 3.960 -0.000 0.000 0.686 101 G C -0.646 174.336 174.900 0.137 0.000 1.246 101 G CA -0.371 44.852 45.100 0.204 0.000 0.795 101 G HN 0.691 nan 8.290 nan 0.000 0.627 102 T N 1.129 115.774 114.554 0.152 0.000 3.011 102 T HA 0.525 4.875 4.350 -0.000 0.000 0.303 102 T C -0.104 174.596 174.700 0.001 0.000 0.997 102 T CA -0.625 61.514 62.100 0.066 0.000 1.007 102 T CB 1.713 70.699 68.868 0.196 0.000 1.017 102 T HN 0.729 nan 8.240 nan 0.000 0.443 103 K N 3.038 123.261 120.400 -0.295 0.000 2.211 103 K HA 0.606 4.926 4.320 -0.000 0.000 0.275 103 K C -0.887 175.731 176.600 0.030 0.000 1.024 103 K CA -0.561 55.599 56.287 -0.211 0.000 0.887 103 K CB 0.739 32.914 32.500 -0.540 0.000 1.084 103 K HN 0.336 nan 8.250 nan 0.000 0.463 104 V N 5.352 125.366 119.914 0.168 0.000 2.347 104 V HA 0.196 4.316 4.120 -0.000 0.000 0.280 104 V C -0.217 176.002 176.094 0.208 0.000 1.021 104 V CA -0.639 61.787 62.300 0.210 0.000 0.847 104 V CB 0.894 32.878 31.823 0.269 0.000 0.990 104 V HN 0.913 nan 8.190 nan 0.000 0.444 105 E N 4.700 125.039 120.200 0.230 0.000 2.243 105 E HA 0.737 5.087 4.350 -0.000 0.000 0.260 105 E C -0.861 175.857 176.600 0.196 0.000 0.985 105 E CA -1.005 55.543 56.400 0.247 0.000 0.858 105 E CB 2.221 32.144 29.700 0.373 0.000 1.210 105 E HN 0.408 nan 8.360 nan 0.000 0.411 106 I N 0.944 121.605 120.570 0.153 0.000 2.385 106 I HA 0.241 4.411 4.170 -0.000 0.000 0.294 106 I C -0.328 175.817 176.117 0.047 0.000 0.988 106 I CA -0.498 60.847 61.300 0.074 0.000 1.265 106 I CB 1.123 39.129 38.000 0.009 0.000 1.388 106 I HN 0.577 nan 8.210 nan 0.000 0.480 107 K N 7.001 127.413 120.400 0.020 0.000 2.118 107 K HA 0.647 4.967 4.320 -0.000 0.000 0.264 107 K C -0.649 175.789 176.600 -0.270 0.000 1.000 107 K CA -0.505 55.757 56.287 -0.042 0.000 0.929 107 K CB 0.770 33.315 32.500 0.074 0.000 1.021 107 K HN 0.807 nan 8.250 nan 0.000 0.463 108 R N -0.084 120.094 120.500 -0.537 0.000 2.747 108 R HA 0.302 4.642 4.340 -0.000 0.000 0.272 108 R C -1.215 174.943 176.300 -0.237 0.000 1.032 108 R CA -0.984 54.867 56.100 -0.415 0.000 0.896 108 R CB 0.486 30.477 30.300 -0.515 0.000 1.253 108 R HN 0.373 nan 8.270 nan 0.000 0.461 109 T N 1.195 115.699 114.554 -0.083 0.000 2.940 109 T HA 0.106 4.456 4.350 -0.000 0.000 0.309 109 T C 0.407 175.208 174.700 0.168 0.000 1.056 109 T CA -0.311 61.818 62.100 0.048 0.000 1.137 109 T CB 0.605 69.494 68.868 0.035 0.000 0.976 109 T HN 0.308 nan 8.240 nan 0.000 0.547 110 V N 2.372 122.432 119.914 0.242 0.000 2.694 110 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 110 V C 0.585 176.844 176.094 0.275 0.000 1.054 110 V CA 0.015 62.513 62.300 0.330 0.000 1.161 110 V CB 0.298 32.258 31.823 0.228 0.000 0.916 110 V HN 1.072 nan 8.190 nan 0.000 0.490 111 A N 4.705 127.736 122.820 0.351 0.000 2.375 111 A HA 0.819 5.139 4.320 -0.000 0.000 0.295 111 A C -0.031 177.686 177.584 0.223 0.000 1.066 111 A CA -0.180 52.004 52.037 0.245 0.000 0.722 111 A CB 1.238 20.367 19.000 0.215 0.000 1.206 111 A HN 1.312 nan 8.150 nan 0.000 0.435 112 A N 4.270 127.168 122.820 0.129 0.000 2.407 112 A HA 0.690 5.010 4.320 -0.000 0.000 0.248 112 A C -2.165 175.390 177.584 -0.049 0.000 1.082 112 A CA -1.155 50.886 52.037 0.006 0.000 0.785 112 A CB -0.274 18.746 19.000 0.034 0.000 1.020 112 A HN 0.613 nan 8.150 nan 0.000 0.489 113 P HA 0.211 nan 4.420 nan 0.000 0.278 113 P C -0.573 176.696 177.300 -0.051 0.000 1.238 113 P CA -0.198 62.859 63.100 -0.070 0.000 0.794 113 P CB 1.095 32.581 31.700 -0.356 0.000 0.955 114 S N 0.972 116.697 115.700 0.042 0.000 2.457 114 S HA 0.348 4.818 4.470 -0.000 0.000 0.289 114 S C 0.086 174.612 174.600 -0.123 0.000 1.163 114 S CA -0.556 57.612 58.200 -0.054 0.000 1.078 114 S CB 0.488 63.755 63.200 0.112 0.000 0.987 114 S HN 0.189 nan 8.310 nan 0.000 0.482 115 V N 4.646 124.330 119.914 -0.383 0.000 2.483 115 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 115 V C -0.908 174.804 176.094 -0.636 0.000 1.035 115 V CA -0.574 61.534 62.300 -0.320 0.000 0.896 115 V CB 0.815 32.493 31.823 -0.241 0.000 0.986 115 V HN 0.753 nan 8.190 nan 0.000 0.447 116 F N 3.995 123.882 119.950 -0.104 0.000 2.569 116 F HA 0.647 5.174 4.527 -0.000 0.000 0.312 116 F C -0.280 175.321 175.800 -0.332 0.000 1.109 116 F CA -0.575 57.276 58.000 -0.248 0.000 0.919 116 F CB 1.891 40.709 39.000 -0.304 0.000 1.211 116 F HN 0.327 nan 8.300 nan 0.000 0.446 117 I N 2.967 123.402 120.570 -0.224 0.000 2.474 117 I HA 0.597 4.767 4.170 -0.000 0.000 0.294 117 I C -1.692 174.235 176.117 -0.316 0.000 1.005 117 I CA -0.695 60.555 61.300 -0.084 0.000 1.113 117 I CB 1.272 39.377 38.000 0.175 0.000 1.289 117 I HN 0.468 nan 8.210 nan 0.000 0.436 118 F N 7.276 127.336 119.950 0.184 0.000 2.477 118 F HA 0.555 5.082 4.527 -0.000 0.000 0.335 118 F C -2.316 173.418 175.800 -0.110 0.000 1.130 118 F CA -2.138 55.866 58.000 0.007 0.000 0.948 118 F CB 1.332 40.346 39.000 0.024 0.000 1.154 118 F HN 0.263 nan 8.300 nan 0.000 0.439 119 P HA 0.199 nan 4.420 nan 0.000 0.276 119 P C -2.495 174.679 177.300 -0.210 0.000 1.252 119 P CA -1.202 61.600 63.100 -0.496 0.000 0.802 119 P CB 0.118 31.256 31.700 -0.937 0.000 1.035 120 P HA 0.046 nan 4.420 nan 0.000 0.275 120 P C -0.464 176.725 177.300 -0.186 0.000 1.228 120 P CA -0.019 62.913 63.100 -0.280 0.000 0.786 120 P CB 0.434 31.828 31.700 -0.510 0.000 0.927 121 S N 0.825 116.446 115.700 -0.131 0.000 2.592 121 S HA 0.117 4.587 4.470 -0.000 0.000 0.271 121 S C 0.856 175.417 174.600 -0.066 0.000 1.326 121 S CA -0.492 57.658 58.200 -0.083 0.000 1.024 121 S CB 0.435 63.592 63.200 -0.071 0.000 0.921 121 S HN 0.361 nan 8.310 nan 0.000 0.527 122 D N 0.971 121.352 120.400 -0.032 0.000 2.218 122 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 122 D C 1.650 177.939 176.300 -0.018 0.000 0.976 122 D CA 1.280 55.274 54.000 -0.010 0.000 0.853 122 D CB -0.198 40.606 40.800 0.006 0.000 0.939 122 D HN 0.894 nan 8.370 nan 0.000 0.481 123 E N 0.807 120.991 120.200 -0.027 0.000 2.077 123 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 123 E C 2.034 178.613 176.600 -0.035 0.000 0.989 123 E CA 0.931 57.314 56.400 -0.028 0.000 0.800 123 E CB 0.056 29.737 29.700 -0.031 0.000 0.746 123 E HN 0.243 nan 8.360 nan 0.000 0.452 124 Q N 0.347 120.117 119.800 -0.051 0.000 2.119 124 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 124 Q C 2.378 178.346 176.000 -0.054 0.000 0.972 124 Q CA 0.979 56.746 55.803 -0.060 0.000 0.847 124 Q CB -0.056 28.630 28.738 -0.087 0.000 0.903 124 Q HN 0.382 nan 8.270 nan 0.000 0.433 125 L N 0.725 121.916 121.223 -0.053 0.000 2.189 125 L HA -0.216 4.124 4.340 -0.000 0.000 0.214 125 L C 2.156 179.023 176.870 -0.006 0.000 1.097 125 L CA 1.298 56.121 54.840 -0.027 0.000 0.764 125 L CB -0.341 41.721 42.059 0.005 0.000 0.900 125 L HN 0.201 nan 8.230 nan 0.000 0.436 126 K N -0.896 119.498 120.400 -0.009 0.000 2.442 126 K HA -0.104 4.216 4.320 -0.000 0.000 0.198 126 K C 2.103 178.699 176.600 -0.006 0.000 1.042 126 K CA 1.015 57.300 56.287 -0.003 0.000 0.958 126 K CB -0.057 32.440 32.500 -0.005 0.000 0.766 126 K HN 0.097 nan 8.250 nan 0.000 0.474 127 S N -0.590 115.101 115.700 -0.014 0.000 2.548 127 S HA 0.088 4.558 4.470 -0.000 0.000 0.215 127 S C 1.249 175.842 174.600 -0.011 0.000 0.976 127 S CA 0.718 58.909 58.200 -0.015 0.000 0.908 127 S CB 0.092 63.277 63.200 -0.025 0.000 0.781 127 S HN 0.530 nan 8.310 nan 0.000 0.519 128 G N 0.128 108.924 108.800 -0.006 0.000 2.175 128 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 128 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 128 G C 0.190 175.088 174.900 -0.004 0.000 0.982 128 G CA 0.369 45.470 45.100 0.002 0.000 0.641 128 G HN 0.593 nan 8.290 nan 0.000 0.527 129 T N 0.206 114.745 114.554 -0.025 0.000 2.908 129 T HA 0.788 5.138 4.350 -0.000 0.000 0.290 129 T C -0.227 174.421 174.700 -0.088 0.000 1.034 129 T CA 0.356 62.429 62.100 -0.044 0.000 1.010 129 T CB 2.043 70.882 68.868 -0.048 0.000 1.068 129 T HN 1.489 nan 8.240 nan 0.000 0.481 130 A N 1.713 124.458 122.820 -0.126 0.000 2.357 130 A HA 0.688 5.008 4.320 -0.000 0.000 0.295 130 A C -0.297 177.139 177.584 -0.246 0.000 1.121 130 A CA -0.681 51.203 52.037 -0.256 0.000 0.742 130 A CB 0.974 19.737 19.000 -0.395 0.000 1.181 130 A HN 0.630 nan 8.150 nan 0.000 0.454 131 S N 1.291 116.854 115.700 -0.229 0.000 2.429 131 S HA 0.534 5.004 4.470 -0.000 0.000 0.302 131 S C -0.143 174.346 174.600 -0.185 0.000 1.115 131 S CA -0.445 57.644 58.200 -0.185 0.000 1.095 131 S CB 1.153 64.281 63.200 -0.121 0.000 0.987 131 S HN 0.599 nan 8.310 nan 0.000 0.474 132 V N 4.184 123.976 119.914 -0.204 0.000 2.435 132 V HA 0.528 4.648 4.120 -0.000 0.000 0.290 132 V C -0.146 175.989 176.094 0.069 0.000 1.030 132 V CA -0.680 61.578 62.300 -0.070 0.000 0.881 132 V CB 1.498 33.252 31.823 -0.116 0.000 0.983 132 V HN 0.622 nan 8.190 nan 0.000 0.445 133 V N 3.520 123.653 119.914 0.366 0.000 2.628 133 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 133 V C -0.321 176.201 176.094 0.713 0.000 1.045 133 V CA -0.496 62.113 62.300 0.514 0.000 0.905 133 V CB 1.952 33.978 31.823 0.338 0.000 0.997 133 V HN 1.026 nan 8.190 nan 0.000 0.436 134 c N 6.421 125.399 118.600 0.629 0.000 2.369 134 c HA 0.788 5.358 4.570 -0.000 0.000 0.322 134 c C -0.691 173.574 174.090 0.293 0.000 1.258 134 c CA -0.604 55.913 56.329 0.314 0.000 1.487 134 c CB 0.498 42.941 42.510 -0.111 0.000 2.165 134 c HN 0.840 nan 8.230 nan 0.000 0.483 135 L N 6.663 128.075 121.223 0.314 0.000 2.322 135 L HA 0.782 5.122 4.340 -0.000 0.000 0.281 135 L C -1.254 175.779 176.870 0.272 0.000 1.014 135 L CA -0.129 54.913 54.840 0.335 0.000 0.815 135 L CB 1.342 43.677 42.059 0.460 0.000 1.247 135 L HN 0.592 nan 8.230 nan 0.000 0.421 136 L N 5.190 126.554 121.223 0.235 0.000 2.294 136 L HA 0.509 4.849 4.340 -0.000 0.000 0.283 136 L C -0.436 176.680 176.870 0.410 0.000 1.015 136 L CA -0.073 54.875 54.840 0.180 0.000 0.831 136 L CB 1.074 43.093 42.059 -0.066 0.000 1.217 136 L HN 0.649 nan 8.230 nan 0.000 0.420 137 N N 2.663 121.596 118.700 0.388 0.000 2.399 137 N HA 0.358 5.098 4.740 -0.000 0.000 0.295 137 N C -0.577 175.125 175.510 0.320 0.000 1.048 137 N CA -0.304 52.960 53.050 0.356 0.000 0.886 137 N CB 0.790 39.478 38.487 0.335 0.000 1.185 137 N HN 0.392 nan 8.380 nan 0.000 0.487 138 N N 1.843 120.653 118.700 0.184 0.000 2.650 138 N HA -0.234 4.506 4.740 -0.000 0.000 0.272 138 N C -1.357 174.237 175.510 0.141 0.000 1.058 138 N CA 1.006 54.102 53.050 0.077 0.000 0.765 138 N CB -1.422 37.112 38.487 0.078 0.000 0.902 138 N HN 0.466 nan 8.380 nan 0.000 0.551 139 F N -1.296 118.712 119.950 0.096 0.000 2.598 139 F HA 0.847 5.374 4.527 -0.000 0.000 0.327 139 F C -0.441 175.531 175.800 0.288 0.000 1.057 139 F CA -1.458 56.576 58.000 0.057 0.000 0.957 139 F CB 1.430 40.291 39.000 -0.232 0.000 1.278 139 F HN 0.057 nan 8.300 nan 0.000 0.484 140 Y N 1.877 122.432 120.300 0.424 0.000 2.480 140 Y HA 0.477 5.027 4.550 -0.000 0.000 0.329 140 Y C -2.959 173.248 175.900 0.511 0.000 1.127 140 Y CA -2.189 56.172 58.100 0.435 0.000 1.037 140 Y CB 2.372 40.968 38.460 0.226 0.000 1.320 140 Y HN 0.540 nan 8.280 nan 0.000 0.446 141 P HA 0.136 nan 4.420 nan 0.000 0.275 141 P C 0.124 177.362 177.300 -0.103 0.000 1.270 141 P CA -0.013 62.531 63.100 -0.926 0.000 0.791 141 P CB 1.101 32.404 31.700 -0.662 0.000 1.089 142 R N -0.273 120.038 120.500 -0.316 0.000 2.120 142 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 142 R C 0.162 176.457 176.300 -0.009 0.000 1.123 142 R CA 1.073 56.936 56.100 -0.395 0.000 0.975 142 R CB -0.331 29.373 30.300 -0.992 0.000 0.866 142 R HN 0.474 nan 8.270 nan 0.000 0.446 143 E N 0.270 120.410 120.200 -0.099 0.000 2.417 143 E HA 0.202 4.552 4.350 -0.000 0.000 0.261 143 E C -0.963 175.630 176.600 -0.012 0.000 1.000 143 E CA 0.618 56.963 56.400 -0.092 0.000 0.919 143 E CB 1.332 30.938 29.700 -0.156 0.000 0.955 143 E HN 0.389 nan 8.360 nan 0.000 0.455 144 A N 3.118 125.917 122.820 -0.035 0.000 2.604 144 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 144 A C -1.279 176.247 177.584 -0.097 0.000 1.067 144 A CA -0.900 51.089 52.037 -0.080 0.000 0.683 144 A CB 1.536 20.369 19.000 -0.280 0.000 1.281 144 A HN 0.312 nan 8.150 nan 0.000 0.407 145 K N 0.692 121.028 120.400 -0.107 0.000 2.463 145 K HA 0.610 4.930 4.320 -0.000 0.000 0.255 145 K C -1.805 174.723 176.600 -0.120 0.000 0.942 145 K CA -0.419 55.812 56.287 -0.092 0.000 0.814 145 K CB 1.765 34.219 32.500 -0.075 0.000 1.122 145 K HN 1.099 nan 8.250 nan 0.000 0.425 146 V N 5.100 124.947 119.914 -0.113 0.000 2.417 146 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 146 V C -1.389 174.613 176.094 -0.152 0.000 1.024 146 V CA -0.261 61.931 62.300 -0.181 0.000 0.861 146 V CB 1.508 33.214 31.823 -0.195 0.000 0.985 146 V HN 0.859 nan 8.190 nan 0.000 0.436 147 Q N 5.645 125.325 119.800 -0.199 0.000 2.325 147 Q HA 0.389 4.729 4.340 -0.000 0.000 0.270 147 Q C -1.636 174.280 176.000 -0.140 0.000 1.020 147 Q CA -0.385 55.360 55.803 -0.097 0.000 0.785 147 Q CB 2.260 30.963 28.738 -0.058 0.000 1.259 147 Q HN 0.811 nan 8.270 nan 0.000 0.452 148 W N 2.594 123.895 121.300 0.002 0.000 2.316 148 W HA 0.377 5.037 4.660 -0.000 0.000 0.321 148 W C 0.047 176.556 176.519 -0.016 0.000 1.203 148 W CA -0.251 57.101 57.345 0.013 0.000 1.214 148 W CB 1.035 30.518 29.460 0.039 0.000 1.169 148 W HN 0.232 nan 8.180 nan 0.000 0.561 149 K N 2.019 122.562 120.400 0.238 0.000 2.468 149 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 149 K C -1.542 175.056 176.600 -0.002 0.000 0.932 149 K CA -1.027 55.303 56.287 0.070 0.000 0.794 149 K CB 2.533 35.030 32.500 -0.004 0.000 1.241 149 K HN 0.115 nan 8.250 nan 0.000 0.428 150 V N 2.805 122.645 119.914 -0.123 0.000 2.407 150 V HA 0.143 4.263 4.120 -0.000 0.000 0.291 150 V C -0.454 175.443 176.094 -0.329 0.000 1.018 150 V CA -0.632 61.460 62.300 -0.348 0.000 0.842 150 V CB 1.334 32.935 31.823 -0.369 0.000 0.996 150 V HN 0.878 nan 8.190 nan 0.000 0.426 151 D N 3.806 124.008 120.400 -0.331 0.000 2.772 151 D HA -0.232 4.408 4.640 -0.000 0.000 0.233 151 D C 0.807 177.032 176.300 -0.125 0.000 1.143 151 D CA 1.458 55.348 54.000 -0.184 0.000 0.700 151 D CB -1.072 39.679 40.800 -0.082 0.000 1.076 151 D HN 1.031 nan 8.370 nan 0.000 0.430 152 N N -3.128 115.497 118.700 -0.126 0.000 2.936 152 N HA -0.247 4.493 4.740 -0.000 0.000 0.236 152 N C 0.047 175.517 175.510 -0.067 0.000 0.930 152 N CA 1.108 54.108 53.050 -0.082 0.000 0.966 152 N CB -0.847 37.602 38.487 -0.064 0.000 1.090 152 N HN 0.520 nan 8.380 nan 0.000 0.592 153 A N 0.417 123.187 122.820 -0.085 0.000 2.328 153 A HA 0.585 4.905 4.320 -0.000 0.000 0.284 153 A C 0.169 177.726 177.584 -0.044 0.000 1.160 153 A CA -0.406 51.592 52.037 -0.066 0.000 0.818 153 A CB 0.560 19.506 19.000 -0.090 0.000 1.087 153 A HN 0.249 nan 8.150 nan 0.000 0.504 154 L N 2.444 123.655 121.223 -0.020 0.000 2.455 154 L HA 0.170 4.510 4.340 -0.000 0.000 0.272 154 L C 0.107 176.990 176.870 0.021 0.000 1.174 154 L CA 0.685 55.530 54.840 0.009 0.000 0.869 154 L CB 0.356 42.419 42.059 0.006 0.000 1.130 154 L HN 0.671 nan 8.230 nan 0.000 0.474 155 Q N 3.275 123.114 119.800 0.066 0.000 2.230 155 Q HA 0.452 4.792 4.340 -0.000 0.000 0.248 155 Q C -0.664 175.379 176.000 0.072 0.000 0.915 155 Q CA -0.203 55.639 55.803 0.066 0.000 0.900 155 Q CB 1.680 30.483 28.738 0.108 0.000 1.229 155 Q HN 0.689 nan 8.270 nan 0.000 0.439 156 S N -0.524 115.202 115.700 0.042 0.000 2.575 156 S HA 0.561 5.031 4.470 -0.000 0.000 0.278 156 S C 0.414 175.030 174.600 0.027 0.000 1.139 156 S CA 0.406 58.630 58.200 0.040 0.000 0.954 156 S CB 0.922 64.138 63.200 0.027 0.000 1.054 156 S HN 0.872 nan 8.310 nan 0.000 0.483 157 G N 4.018 112.837 108.800 0.032 0.000 2.184 157 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 157 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 157 G C 0.218 175.122 174.900 0.006 0.000 0.975 157 G CA 0.637 45.748 45.100 0.020 0.000 0.642 157 G HN 1.180 nan 8.290 nan 0.000 0.536 158 N N 0.238 118.934 118.700 -0.006 0.000 2.328 158 N HA 0.373 5.113 4.740 -0.000 0.000 0.247 158 N C 0.202 175.663 175.510 -0.081 0.000 1.165 158 N CA 0.563 53.588 53.050 -0.042 0.000 0.873 158 N CB 0.269 38.722 38.487 -0.057 0.000 1.125 158 N HN 0.906 nan 8.380 nan 0.000 0.513 159 S N -1.098 114.586 115.700 -0.027 0.000 2.548 159 S HA 0.578 5.048 4.470 -0.000 0.000 0.286 159 S C -0.914 173.718 174.600 0.053 0.000 1.098 159 S CA -0.801 57.393 58.200 -0.010 0.000 0.930 159 S CB 2.409 65.666 63.200 0.095 0.000 1.070 159 S HN 0.141 nan 8.310 nan 0.000 0.480 160 Q N 0.822 120.663 119.800 0.067 0.000 2.347 160 Q HA 0.471 4.811 4.340 -0.000 0.000 0.271 160 Q C -1.180 174.886 176.000 0.110 0.000 1.064 160 Q CA -0.635 55.211 55.803 0.073 0.000 0.800 160 Q CB 2.621 31.384 28.738 0.042 0.000 1.304 160 Q HN 0.894 nan 8.270 nan 0.000 0.438 161 E N 0.169 120.431 120.200 0.104 0.000 2.299 161 E HA 0.742 5.092 4.350 -0.000 0.000 0.265 161 E C -1.207 175.449 176.600 0.094 0.000 0.911 161 E CA -0.864 55.607 56.400 0.117 0.000 0.789 161 E CB 2.309 32.081 29.700 0.121 0.000 1.246 161 E HN 0.292 nan 8.360 nan 0.000 0.427 162 S N 0.923 116.687 115.700 0.106 0.000 2.541 162 S HA 0.521 4.991 4.470 -0.000 0.000 0.280 162 S C -1.473 173.198 174.600 0.117 0.000 1.112 162 S CA -0.609 57.648 58.200 0.095 0.000 0.925 162 S CB 1.572 64.822 63.200 0.083 0.000 1.067 162 S HN 0.416 nan 8.310 nan 0.000 0.479 163 V N 3.739 123.720 119.914 0.112 0.000 2.656 163 V HA 0.571 4.691 4.120 -0.000 0.000 0.307 163 V C 0.586 176.763 176.094 0.138 0.000 1.051 163 V CA -0.769 61.613 62.300 0.138 0.000 0.893 163 V CB 1.890 33.781 31.823 0.113 0.000 0.999 163 V HN 1.033 nan 8.190 nan 0.000 0.426 164 T N 0.887 115.531 114.554 0.151 0.000 2.788 164 T HA 0.435 4.785 4.350 -0.000 0.000 0.287 164 T C -0.035 174.783 174.700 0.197 0.000 1.007 164 T CA -0.644 61.535 62.100 0.131 0.000 1.005 164 T CB 1.014 69.930 68.868 0.081 0.000 1.012 164 T HN 0.562 nan 8.240 nan 0.000 0.530 165 E N 0.586 120.865 120.200 0.132 0.000 2.349 165 E HA 0.138 4.488 4.350 -0.000 0.000 0.262 165 E C 0.141 176.743 176.600 0.003 0.000 1.088 165 E CA -0.423 56.063 56.400 0.144 0.000 0.899 165 E CB 0.586 30.340 29.700 0.091 0.000 1.044 165 E HN 0.734 nan 8.360 nan 0.000 0.420 166 Q N 1.197 120.933 119.800 -0.108 0.000 2.269 166 Q HA -0.109 4.231 4.340 -0.000 0.000 0.300 166 Q C -0.585 175.278 176.000 -0.229 0.000 1.070 166 Q CA 0.426 55.967 55.803 -0.437 0.000 0.957 166 Q CB 0.315 28.853 28.738 -0.332 0.000 1.131 166 Q HN 0.326 nan 8.270 nan 0.000 0.377 167 D N 1.183 121.432 120.400 -0.251 0.000 2.458 167 D HA -0.047 4.593 4.640 -0.000 0.000 0.243 167 D C 0.911 177.146 176.300 -0.108 0.000 1.146 167 D CA 0.637 54.554 54.000 -0.139 0.000 0.877 167 D CB 0.855 41.580 40.800 -0.125 0.000 1.176 167 D HN 0.595 nan 8.370 nan 0.000 0.461 168 S N 3.448 119.107 115.700 -0.067 0.000 2.399 168 S HA -0.253 4.217 4.470 -0.000 0.000 0.231 168 S C 1.419 175.990 174.600 -0.049 0.000 1.022 168 S CA 1.074 59.244 58.200 -0.049 0.000 0.983 168 S CB -0.280 62.902 63.200 -0.030 0.000 0.803 168 S HN 0.681 nan 8.310 nan 0.000 0.480 169 K N 1.377 121.747 120.400 -0.050 0.000 2.168 169 K HA 0.104 4.424 4.320 -0.000 0.000 0.201 169 K C 1.048 177.615 176.600 -0.054 0.000 1.049 169 K CA 1.057 57.318 56.287 -0.044 0.000 0.974 169 K CB -0.248 32.233 32.500 -0.031 0.000 0.792 169 K HN 0.537 nan 8.250 nan 0.000 0.463 170 D N -0.084 120.275 120.400 -0.068 0.000 2.469 170 D HA 0.092 4.732 4.640 -0.000 0.000 0.213 170 D C -0.199 176.030 176.300 -0.119 0.000 1.135 170 D CA -0.179 53.775 54.000 -0.075 0.000 0.834 170 D CB 0.609 41.379 40.800 -0.050 0.000 1.009 170 D HN 0.010 nan 8.370 nan 0.000 0.507 171 S N -0.723 114.888 115.700 -0.149 0.000 3.445 171 S HA -0.192 4.278 4.470 -0.000 0.000 0.319 171 S C 0.633 175.069 174.600 -0.274 0.000 1.209 171 S CA 1.160 59.229 58.200 -0.219 0.000 0.934 171 S CB -2.572 60.490 63.200 -0.231 0.000 0.999 171 S HN 0.860 nan 8.310 nan 0.000 0.582 172 T N -1.399 113.015 114.554 -0.233 0.000 2.897 172 T HA 0.749 5.099 4.350 -0.000 0.000 0.278 172 T C -0.249 174.169 174.700 -0.470 0.000 0.981 172 T CA -0.577 61.396 62.100 -0.212 0.000 0.973 172 T CB 0.975 69.790 68.868 -0.088 0.000 1.092 172 T HN 0.173 nan 8.240 nan 0.000 0.543 173 Y N -0.944 119.131 120.300 -0.376 0.000 2.598 173 Y HA 0.678 5.228 4.550 -0.000 0.000 0.340 173 Y C 0.392 175.827 175.900 -0.776 0.000 1.038 173 Y CA -0.911 56.868 58.100 -0.533 0.000 1.100 173 Y CB 2.618 40.682 38.460 -0.660 0.000 1.281 173 Y HN 0.772 nan 8.280 nan 0.000 0.488 174 S N 1.494 117.088 115.700 -0.176 0.000 2.546 174 S HA 0.772 5.242 4.470 -0.000 0.000 0.274 174 S C -1.831 172.934 174.600 0.275 0.000 1.121 174 S CA -0.715 57.545 58.200 0.100 0.000 0.887 174 S CB 1.817 65.084 63.200 0.112 0.000 1.094 174 S HN 0.537 nan 8.310 nan 0.000 0.474 175 L N -0.037 121.452 121.223 0.444 0.000 2.424 175 L HA 0.990 5.330 4.340 -0.000 0.000 0.258 175 L C -0.690 176.327 176.870 0.244 0.000 0.995 175 L CA -0.394 54.638 54.840 0.319 0.000 0.821 175 L CB 1.917 44.188 42.059 0.353 0.000 1.383 175 L HN 0.523 nan 8.230 nan 0.000 0.410 176 S N 1.105 116.922 115.700 0.196 0.000 2.521 176 S HA 0.810 5.280 4.470 -0.000 0.000 0.295 176 S C -1.050 173.672 174.600 0.202 0.000 1.098 176 S CA -0.287 58.031 58.200 0.196 0.000 0.999 176 S CB 1.241 64.536 63.200 0.158 0.000 1.034 176 S HN 1.061 nan 8.310 nan 0.000 0.483 177 S N 3.027 118.889 115.700 0.270 0.000 2.519 177 S HA 0.687 5.157 4.470 -0.000 0.000 0.309 177 S C -1.015 173.856 174.600 0.451 0.000 1.100 177 S CA -0.392 58.020 58.200 0.354 0.000 1.059 177 S CB 1.167 64.616 63.200 0.415 0.000 1.008 177 S HN 0.723 nan 8.310 nan 0.000 0.478 178 T N 5.193 119.905 114.554 0.263 0.000 2.786 178 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 178 T C -0.805 173.818 174.700 -0.129 0.000 0.992 178 T CA -0.408 61.749 62.100 0.095 0.000 0.954 178 T CB 1.011 69.902 68.868 0.038 0.000 0.934 178 T HN 0.550 nan 8.240 nan 0.000 0.440 179 L N 3.972 124.899 121.223 -0.493 0.000 2.264 179 L HA 0.529 4.869 4.340 -0.000 0.000 0.289 179 L C -0.097 176.542 176.870 -0.385 0.000 1.044 179 L CA 0.197 54.602 54.840 -0.725 0.000 0.807 179 L CB 1.020 42.167 42.059 -1.519 0.000 1.192 179 L HN 0.559 nan 8.230 nan 0.000 0.425 180 T N 6.866 121.275 114.554 -0.242 0.000 2.743 180 T HA 0.598 4.948 4.350 -0.000 0.000 0.292 180 T C -0.269 174.365 174.700 -0.110 0.000 0.972 180 T CA -0.230 61.779 62.100 -0.151 0.000 0.967 180 T CB 0.300 69.110 68.868 -0.096 0.000 0.926 180 T HN 0.428 nan 8.240 nan 0.000 0.459 181 L N 2.256 123.426 121.223 -0.089 0.000 2.333 181 L HA 0.622 4.962 4.340 -0.000 0.000 0.263 181 L C 0.703 177.576 176.870 0.005 0.000 1.014 181 L CA -1.216 53.616 54.840 -0.014 0.000 0.820 181 L CB 2.118 44.209 42.059 0.054 0.000 1.352 181 L HN 0.626 nan 8.230 nan 0.000 0.421 182 S N -0.240 115.487 115.700 0.045 0.000 2.603 182 S HA 0.149 4.619 4.470 -0.000 0.000 0.268 182 S C 0.792 175.445 174.600 0.087 0.000 1.317 182 S CA -0.506 57.722 58.200 0.046 0.000 1.012 182 S CB 1.493 64.723 63.200 0.051 0.000 0.926 182 S HN 0.771 nan 8.310 nan 0.000 0.539 183 K N 1.133 121.576 120.400 0.072 0.000 2.063 183 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 183 K C 2.216 178.908 176.600 0.152 0.000 1.048 183 K CA 1.367 57.724 56.287 0.116 0.000 0.928 183 K CB -0.902 31.644 32.500 0.075 0.000 0.713 183 K HN 0.786 nan 8.250 nan 0.000 0.442 184 A N 1.372 124.253 122.820 0.103 0.000 1.883 184 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 184 A C 1.878 179.532 177.584 0.117 0.000 1.186 184 A CA 2.230 54.319 52.037 0.087 0.000 0.624 184 A CB -0.862 18.173 19.000 0.058 0.000 0.822 184 A HN 0.591 nan 8.150 nan 0.000 0.444 185 D N -2.001 118.493 120.400 0.157 0.000 2.117 185 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 185 D C 1.760 178.268 176.300 0.348 0.000 0.987 185 D CA 1.586 55.729 54.000 0.238 0.000 0.829 185 D CB -0.346 40.578 40.800 0.207 0.000 0.961 185 D HN 0.567 nan 8.370 nan 0.000 0.460 186 Y N 0.903 121.312 120.300 0.182 0.000 2.181 186 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 186 Y C 1.998 178.027 175.900 0.215 0.000 1.146 186 Y CA 1.610 59.829 58.100 0.199 0.000 1.164 186 Y CB 0.128 38.605 38.460 0.029 0.000 0.982 186 Y HN -0.057 nan 8.280 nan 0.000 0.515 187 E N 0.464 120.697 120.200 0.056 0.000 2.274 187 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 187 E C 1.852 178.411 176.600 -0.069 0.000 0.996 187 E CA 0.927 57.297 56.400 -0.051 0.000 0.840 187 E CB -0.159 29.560 29.700 0.031 0.000 0.772 187 E HN 0.521 nan 8.360 nan 0.000 0.491 188 K N 0.133 120.496 120.400 -0.061 0.000 2.228 188 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 188 K C 0.230 176.583 176.600 -0.412 0.000 1.051 188 K CA 0.586 56.734 56.287 -0.232 0.000 0.960 188 K CB 0.205 32.526 32.500 -0.299 0.000 0.743 188 K HN 0.114 nan 8.250 nan 0.000 0.458 189 H N -1.381 117.680 119.070 -0.014 0.000 2.615 189 H HA 0.200 4.756 4.556 -0.000 0.000 0.346 189 H C 0.369 175.641 175.328 -0.094 0.000 1.200 189 H CA -0.681 55.317 56.048 -0.083 0.000 1.264 189 H CB 1.895 31.564 29.762 -0.154 0.000 1.699 189 H HN -0.174 nan 8.280 nan 0.000 0.567 190 K N 0.045 120.404 120.400 -0.068 0.000 2.312 190 K HA 0.225 4.545 4.320 -0.000 0.000 0.206 190 K C -0.587 175.910 176.600 -0.171 0.000 1.121 190 K CA 0.304 56.554 56.287 -0.061 0.000 0.923 190 K CB 0.484 32.955 32.500 -0.048 0.000 1.162 190 K HN 0.332 nan 8.250 nan 0.000 0.478 191 V N 3.150 122.863 119.914 -0.334 0.000 2.385 191 V HA 0.275 4.395 4.120 -0.000 0.000 0.269 191 V C -1.013 174.682 176.094 -0.665 0.000 1.043 191 V CA -0.500 61.586 62.300 -0.357 0.000 0.906 191 V CB 0.284 31.981 31.823 -0.211 0.000 0.995 191 V HN 0.124 nan 8.190 nan 0.000 0.467 192 Y N 3.132 123.185 120.300 -0.411 0.000 2.328 192 Y HA 0.745 5.295 4.550 -0.000 0.000 0.337 192 Y C 0.341 176.096 175.900 -0.241 0.000 0.966 192 Y CA -0.428 57.440 58.100 -0.386 0.000 1.136 192 Y CB 1.978 39.966 38.460 -0.787 0.000 1.170 192 Y HN 0.729 nan 8.280 nan 0.000 0.470 193 A N 1.821 124.682 122.820 0.069 0.000 2.475 193 A HA 0.675 4.995 4.320 -0.000 0.000 0.301 193 A C -1.585 175.984 177.584 -0.025 0.000 1.059 193 A CA -0.737 51.316 52.037 0.027 0.000 0.710 193 A CB 1.214 20.187 19.000 -0.046 0.000 1.288 193 A HN 0.830 nan 8.150 nan 0.000 0.408 194 c N 1.919 120.390 118.600 -0.214 0.000 2.293 194 c HA 0.668 5.238 4.570 -0.000 0.000 0.323 194 c C -0.177 173.713 174.090 -0.333 0.000 1.240 194 c CA -0.355 55.651 56.329 -0.538 0.000 1.497 194 c CB -0.374 41.717 42.510 -0.699 0.000 2.171 194 c HN 0.885 nan 8.230 nan 0.000 0.465 195 E N 4.598 124.620 120.200 -0.297 0.000 2.156 195 E HA 0.585 4.935 4.350 -0.000 0.000 0.279 195 E C -1.289 175.185 176.600 -0.209 0.000 0.965 195 E CA -0.280 56.000 56.400 -0.199 0.000 0.789 195 E CB 1.423 31.041 29.700 -0.137 0.000 1.098 195 E HN 0.628 nan 8.360 nan 0.000 0.397 196 V N 4.021 123.826 119.914 -0.182 0.000 2.495 196 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 196 V C -0.074 175.945 176.094 -0.125 0.000 1.031 196 V CA -0.659 61.536 62.300 -0.176 0.000 0.871 196 V CB 1.824 33.522 31.823 -0.208 0.000 0.988 196 V HN 0.842 nan 8.190 nan 0.000 0.432 197 T N 1.196 115.687 114.554 -0.105 0.000 2.856 197 T HA 0.744 5.094 4.350 -0.000 0.000 0.283 197 T C -0.853 173.836 174.700 -0.018 0.000 1.008 197 T CA -0.638 61.424 62.100 -0.063 0.000 0.997 197 T CB 1.927 70.755 68.868 -0.066 0.000 0.992 197 T HN 0.845 nan 8.240 nan 0.000 0.454 198 H N 1.158 120.154 119.070 -0.123 0.000 3.060 198 H HA 0.161 4.717 4.556 -0.000 0.000 0.330 198 H C 0.096 175.384 175.328 -0.066 0.000 1.305 198 H CA -0.414 55.562 56.048 -0.120 0.000 1.209 198 H CB 2.064 31.724 29.762 -0.171 0.000 1.913 198 H HN 0.572 nan 8.280 nan 0.000 0.534 199 Q N 2.077 121.545 119.800 -0.553 0.000 2.197 199 Q HA -0.053 4.287 4.340 -0.000 0.000 0.207 199 Q C 1.956 177.938 176.000 -0.029 0.000 0.984 199 Q CA 2.090 57.727 55.803 -0.275 0.000 0.869 199 Q CB -0.164 28.374 28.738 -0.334 0.000 0.906 199 Q HN 0.727 nan 8.270 nan 0.000 0.426 200 G N -1.029 107.908 108.800 0.228 0.000 2.920 200 G HA2 0.136 4.096 3.960 -0.000 0.000 0.208 200 G HA3 0.136 4.096 3.960 -0.000 0.000 0.208 200 G C -0.053 174.936 174.900 0.149 0.000 1.159 200 G CA -0.151 45.101 45.100 0.253 0.000 0.784 200 G HN 0.151 nan 8.290 nan 0.000 0.535 201 L N 1.035 122.329 121.223 0.120 0.000 2.265 201 L HA 0.260 4.600 4.340 -0.000 0.000 0.289 201 L C 1.326 178.205 176.870 0.016 0.000 1.033 201 L CA -0.612 54.255 54.840 0.045 0.000 0.814 201 L CB 1.897 43.968 42.059 0.020 0.000 1.203 201 L HN -0.026 nan 8.230 nan 0.000 0.423 202 S N 0.962 116.667 115.700 0.008 0.000 2.383 202 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 202 S C 0.740 175.334 174.600 -0.011 0.000 1.030 202 S CA 1.316 59.515 58.200 -0.001 0.000 1.002 202 S CB -0.046 63.153 63.200 -0.001 0.000 0.829 202 S HN 0.823 nan 8.310 nan 0.000 0.467 203 S N 0.003 115.693 115.700 -0.017 0.000 2.595 203 S HA 0.632 5.102 4.470 -0.000 0.000 0.281 203 S C -3.428 171.150 174.600 -0.036 0.000 1.117 203 S CA -1.885 56.299 58.200 -0.026 0.000 0.873 203 S CB 1.346 64.530 63.200 -0.027 0.000 1.108 203 S HN -0.150 nan 8.310 nan 0.000 0.477 204 P HA 0.239 nan 4.420 nan 0.000 0.266 204 P C -1.104 176.154 177.300 -0.069 0.000 1.195 204 P CA -0.301 62.764 63.100 -0.059 0.000 0.768 204 P CB 0.374 32.038 31.700 -0.061 0.000 0.838 205 V N 3.873 123.734 119.914 -0.089 0.000 2.398 205 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 205 V C 0.202 176.223 176.094 -0.121 0.000 1.026 205 V CA -0.054 62.184 62.300 -0.103 0.000 0.868 205 V CB 1.629 33.381 31.823 -0.120 0.000 0.982 205 V HN 0.510 nan 8.190 nan 0.000 0.443 206 T N 5.592 120.081 114.554 -0.108 0.000 2.792 206 T HA 0.465 4.815 4.350 -0.000 0.000 0.280 206 T C -0.410 174.228 174.700 -0.103 0.000 0.990 206 T CA -0.792 61.240 62.100 -0.113 0.000 0.960 206 T CB 1.149 69.963 68.868 -0.090 0.000 0.939 206 T HN 0.362 nan 8.240 nan 0.000 0.439 207 K N 2.006 122.338 120.400 -0.112 0.000 2.182 207 K HA 0.769 5.089 4.320 -0.000 0.000 0.262 207 K C -0.299 176.295 176.600 -0.008 0.000 0.957 207 K CA -0.579 55.663 56.287 -0.074 0.000 0.842 207 K CB 2.012 34.449 32.500 -0.107 0.000 1.099 207 K HN 0.602 nan 8.250 nan 0.000 0.438 208 S N 2.121 117.850 115.700 0.047 0.000 2.607 208 S HA 0.830 5.300 4.470 -0.000 0.000 0.273 208 S C -1.738 172.988 174.600 0.209 0.000 1.148 208 S CA -0.777 57.473 58.200 0.084 0.000 0.833 208 S CB 0.678 63.876 63.200 -0.004 0.000 1.130 208 S HN 0.435 nan 8.310 nan 0.000 0.470 209 F N 0.796 120.831 119.950 0.141 0.000 2.645 209 F HA 0.766 5.293 4.527 -0.000 0.000 0.310 209 F C -1.219 174.701 175.800 0.200 0.000 1.102 209 F CA -0.988 57.099 58.000 0.146 0.000 0.952 209 F CB 0.858 39.948 39.000 0.151 0.000 1.326 209 F HN 0.448 nan 8.300 nan 0.000 0.456 210 N N 1.413 120.304 118.700 0.318 0.000 2.400 210 N HA 0.362 5.102 4.740 -0.000 0.000 0.288 210 N C -1.214 174.528 175.510 0.386 0.000 1.024 210 N CA -0.819 52.356 53.050 0.209 0.000 0.894 210 N CB 1.719 40.279 38.487 0.122 0.000 1.173 210 N HN 0.747 nan 8.380 nan 0.000 0.487 211 R N 1.591 122.292 120.500 0.334 0.000 2.442 211 R HA 0.476 4.816 4.340 -0.000 0.000 0.291 211 R C 0.129 176.520 176.300 0.152 0.000 1.069 211 R CA 0.236 56.504 56.100 0.279 0.000 1.022 211 R CB -0.048 30.265 30.300 0.020 0.000 0.976 211 R HN 0.774 nan 8.270 nan 0.000 0.443 212 G N 2.246 111.134 108.800 0.146 0.000 3.078 212 G HA2 0.188 4.148 3.960 -0.000 0.000 0.131 212 G HA3 0.188 4.148 3.960 -0.000 0.000 0.131 212 G C -0.851 174.098 174.900 0.082 0.000 1.219 212 G CA 0.173 45.328 45.100 0.093 0.000 1.319 212 G HN 0.703 nan 8.290 nan 0.000 0.653 213 E N 0.000 120.242 120.200 0.071 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.434 56.400 0.056 0.000 0.976 213 E CB 0.000 29.735 29.700 0.059 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440