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 1ph4_1_B DATA FIRST_RESID 9 DATA SEQUENCE QQQSAFKQLY TELFNNEGDF SKVSSNLKKP LKCYVKESYP HFLVTDGYFF DATA SEQUENCE VAPYFTKEAV NEFHAKFPNV NIVDLTDKVI VINNWSLELR RVNSAEVFTS DATA SEQUENCE YANLEARLIV HSFKPNLQER LNPTRYPVNL FRDDEFKTTI QHFRHTALQA DATA SEQUENCE AINKTVKGDN LVDISKVADA AGKKGKVDAG IVKASASKGD EFSDFSFKEG DATA SEQUENCE NTATLKIADI FVQEKG 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 9 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 9 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 10 Q N 2.164 121.940 119.800 -0.039 0.000 2.286 10 Q HA 0.090 4.429 4.340 -0.001 0.000 0.267 10 Q C 0.224 176.158 176.000 -0.110 0.000 1.028 10 Q CA 0.897 56.657 55.803 -0.072 0.000 0.901 10 Q CB 1.121 29.833 28.738 -0.043 0.000 1.183 10 Q HN 0.747 nan 8.270 nan 0.000 0.392 11 Q N 1.698 121.368 119.800 -0.217 0.000 2.269 11 Q HA 0.065 4.405 4.340 -0.001 0.000 0.201 11 Q C -0.064 175.727 176.000 -0.348 0.000 0.946 11 Q CA 0.558 56.185 55.803 -0.293 0.000 0.877 11 Q CB 0.462 28.924 28.738 -0.459 0.000 0.963 11 Q HN 0.594 nan 8.270 nan 0.000 0.472 12 S N -0.121 115.351 115.700 -0.380 0.000 2.416 12 S HA 0.372 4.841 4.470 -0.001 0.000 0.287 12 S C 0.849 175.410 174.600 -0.065 0.000 1.139 12 S CA -0.186 57.918 58.200 -0.159 0.000 1.058 12 S CB 1.162 64.392 63.200 0.049 0.000 0.967 12 S HN 0.326 nan 8.310 nan 0.000 0.495 13 A N 5.979 128.747 122.820 -0.086 0.000 1.877 13 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 13 A C 1.722 179.349 177.584 0.072 0.000 1.186 13 A CA 1.298 53.310 52.037 -0.042 0.000 0.620 13 A CB -0.944 17.992 19.000 -0.108 0.000 0.822 13 A HN 0.916 nan 8.150 nan 0.000 0.443 14 F N -0.192 119.701 119.950 -0.096 0.000 2.102 14 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 14 F C 2.486 178.046 175.800 -0.400 0.000 1.105 14 F CA 1.494 59.329 58.000 -0.275 0.000 1.239 14 F CB -0.118 38.637 39.000 -0.408 0.000 0.991 14 F HN 0.218 nan 8.300 nan 0.000 0.474 15 K N 0.805 121.087 120.400 -0.196 0.000 2.057 15 K HA -0.267 4.053 4.320 -0.001 0.000 0.207 15 K C 2.125 178.622 176.600 -0.171 0.000 1.049 15 K CA 1.602 57.638 56.287 -0.419 0.000 0.931 15 K CB -0.235 32.051 32.500 -0.356 0.000 0.714 15 K HN 0.252 nan 8.250 nan 0.000 0.440 16 Q N 0.437 120.216 119.800 -0.035 0.000 2.119 16 Q HA -0.125 4.214 4.340 -0.001 0.000 0.201 16 Q C 2.073 178.144 176.000 0.118 0.000 0.972 16 Q CA 1.185 57.012 55.803 0.041 0.000 0.847 16 Q CB 0.024 28.789 28.738 0.045 0.000 0.903 16 Q HN 0.361 nan 8.270 nan 0.000 0.433 17 L N -0.546 120.784 121.223 0.178 0.000 1.988 17 L HA -0.193 4.147 4.340 -0.001 0.000 0.207 17 L C 2.297 179.335 176.870 0.281 0.000 1.071 17 L CA 1.228 56.231 54.840 0.272 0.000 0.744 17 L CB -0.693 41.576 42.059 0.349 0.000 0.893 17 L HN 0.290 nan 8.230 nan 0.000 0.433 18 Y N 0.183 120.468 120.300 -0.025 0.000 2.256 18 Y HA -0.225 4.324 4.550 -0.001 0.000 0.288 18 Y C 2.845 178.906 175.900 0.268 0.000 1.155 18 Y CA 1.359 59.470 58.100 0.018 0.000 1.203 18 Y CB -1.280 37.020 38.460 -0.267 0.000 0.980 18 Y HN 0.168 nan 8.280 nan 0.000 0.530 19 T N -0.575 114.184 114.554 0.343 0.000 2.737 19 T HA -0.152 4.198 4.350 -0.001 0.000 0.265 19 T C 1.753 176.623 174.700 0.284 0.000 1.038 19 T CA 1.497 63.824 62.100 0.378 0.000 1.144 19 T CB -0.147 68.852 68.868 0.217 0.000 0.866 19 T HN 0.392 nan 8.240 nan 0.000 0.434 20 E N 0.398 120.719 120.200 0.203 0.000 2.110 20 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 20 E C 2.124 178.803 176.600 0.132 0.000 0.988 20 E CA 0.627 57.122 56.400 0.158 0.000 0.804 20 E CB -0.195 29.585 29.700 0.134 0.000 0.745 20 E HN 0.212 nan 8.360 nan 0.000 0.458 21 L N 0.143 121.426 121.223 0.100 0.000 2.012 21 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 21 L C 1.940 178.718 176.870 -0.155 0.000 1.073 21 L CA 1.727 56.541 54.840 -0.044 0.000 0.748 21 L CB -0.467 41.474 42.059 -0.196 0.000 0.891 21 L HN 0.052 nan 8.230 nan 0.000 0.431 22 F N -0.167 119.723 119.950 -0.101 0.000 2.186 22 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 22 F C 2.090 177.897 175.800 0.012 0.000 1.090 22 F CA 1.221 59.060 58.000 -0.268 0.000 1.307 22 F CB -0.410 38.408 39.000 -0.303 0.000 1.019 22 F HN 0.208 nan 8.300 nan 0.000 0.489 23 N N -0.049 118.816 118.700 0.274 0.000 2.571 23 N HA -0.080 4.659 4.740 -0.001 0.000 0.189 23 N C -0.068 175.563 175.510 0.202 0.000 1.154 23 N CA 0.624 53.826 53.050 0.253 0.000 0.907 23 N CB -0.343 38.274 38.487 0.217 0.000 0.977 23 N HN 0.281 nan 8.380 nan 0.000 0.449 24 N N 0.948 119.749 118.700 0.169 0.000 2.599 24 N HA -0.011 4.728 4.740 -0.001 0.000 0.309 24 N C -0.677 174.925 175.510 0.154 0.000 1.743 24 N CA 0.039 53.172 53.050 0.137 0.000 0.918 24 N CB 0.384 38.926 38.487 0.091 0.000 1.339 24 N HN 0.309 nan 8.380 nan 0.000 0.493 25 E N -0.615 119.750 120.200 0.276 0.000 2.257 25 E HA -0.292 4.057 4.350 -0.001 0.000 0.224 25 E C 0.652 177.379 176.600 0.212 0.000 1.286 25 E CA 0.791 57.429 56.400 0.397 0.000 0.716 25 E CB -2.186 27.698 29.700 0.307 0.000 1.159 25 E HN 0.409 nan 8.360 nan 0.000 0.367 26 G N 0.512 109.265 108.800 -0.078 0.000 2.212 26 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.267 26 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.267 26 G C -0.056 174.825 174.900 -0.030 0.000 1.002 26 G CA 0.418 45.364 45.100 -0.256 0.000 0.729 26 G HN 0.632 nan 8.290 nan 0.000 0.517 27 D N -0.406 120.027 120.400 0.055 0.000 2.422 27 D HA 0.312 4.951 4.640 -0.001 0.000 0.227 27 D C 1.135 177.502 176.300 0.112 0.000 1.190 27 D CA -0.855 53.200 54.000 0.091 0.000 0.905 27 D CB -0.124 40.727 40.800 0.085 0.000 1.034 27 D HN 0.021 nan 8.370 nan 0.000 0.507 28 F N 3.083 123.011 119.950 -0.037 0.000 2.333 28 F HA -0.179 4.348 4.527 -0.001 0.000 0.300 28 F C 2.270 178.061 175.800 -0.014 0.000 1.083 28 F CA 1.346 59.327 58.000 -0.032 0.000 1.395 28 F CB -0.104 38.874 39.000 -0.036 0.000 1.056 28 F HN 0.361 nan 8.300 nan 0.000 0.529 29 S N -0.957 114.693 115.700 -0.083 0.000 2.489 29 S HA -0.071 4.399 4.470 -0.001 0.000 0.228 29 S C 1.752 176.268 174.600 -0.140 0.000 0.995 29 S CA 0.459 58.557 58.200 -0.170 0.000 0.934 29 S CB -0.460 62.703 63.200 -0.062 0.000 0.771 29 S HN 0.474 nan 8.310 nan 0.000 0.522 30 K N 0.757 121.114 120.400 -0.073 0.000 2.400 30 K HA 0.291 4.611 4.320 -0.001 0.000 0.194 30 K C 0.464 177.039 176.600 -0.042 0.000 1.033 30 K CA 0.015 56.281 56.287 -0.037 0.000 1.021 30 K CB 0.270 32.778 32.500 0.014 0.000 0.808 30 K HN 0.320 nan 8.250 nan 0.000 0.505 31 V N 1.937 121.802 119.914 -0.083 0.000 2.775 31 V HA 0.015 4.134 4.120 -0.001 0.000 0.299 31 V C -0.058 175.992 176.094 -0.073 0.000 1.062 31 V CA -0.173 62.102 62.300 -0.042 0.000 1.063 31 V CB 1.290 33.115 31.823 0.004 0.000 0.994 31 V HN 0.203 nan 8.190 nan 0.000 0.483 32 S N 4.383 120.079 115.700 -0.007 0.000 2.599 32 S HA -0.054 4.415 4.470 -0.001 0.000 0.303 32 S C 1.455 176.036 174.600 -0.032 0.000 1.267 32 S CA 0.454 58.651 58.200 -0.005 0.000 1.055 32 S CB 0.821 64.042 63.200 0.035 0.000 0.790 32 S HN 1.182 nan 8.310 nan 0.000 0.500 33 S N 2.528 118.201 115.700 -0.045 0.000 2.406 33 S HA -0.144 4.325 4.470 -0.001 0.000 0.228 33 S C 1.395 175.990 174.600 -0.008 0.000 1.020 33 S CA 0.713 58.876 58.200 -0.062 0.000 0.965 33 S CB -0.453 62.711 63.200 -0.061 0.000 0.798 33 S HN 0.864 nan 8.310 nan 0.000 0.488 34 N N 1.866 120.578 118.700 0.021 0.000 2.627 34 N HA -0.005 4.734 4.740 -0.001 0.000 0.196 34 N C 1.035 176.602 175.510 0.094 0.000 1.268 34 N CA 0.448 53.528 53.050 0.050 0.000 0.904 34 N CB -0.355 38.158 38.487 0.044 0.000 1.016 34 N HN 0.493 nan 8.380 nan 0.000 0.448 35 L N -0.742 120.553 121.223 0.121 0.000 2.817 35 L HA 0.210 4.549 4.340 -0.001 0.000 0.248 35 L C 0.849 177.945 176.870 0.378 0.000 1.133 35 L CA -0.018 54.957 54.840 0.225 0.000 0.935 35 L CB 0.319 42.512 42.059 0.224 0.000 1.266 35 L HN -0.068 nan 8.230 nan 0.000 0.535 36 K N 2.181 122.703 120.400 0.203 0.000 2.862 36 K HA 0.090 4.410 4.320 -0.001 0.000 0.229 36 K C 0.096 176.751 176.600 0.093 0.000 1.107 36 K CA -0.084 56.234 56.287 0.052 0.000 1.222 36 K CB -0.011 32.351 32.500 -0.231 0.000 1.067 36 K HN 0.293 nan 8.250 nan 0.000 0.464 37 K N 0.000 120.599 120.400 0.332 0.000 2.090 37 K HA 0.387 4.706 4.320 -0.001 0.000 0.249 37 K C -2.792 174.111 176.600 0.505 0.000 0.995 37 K CA -2.202 54.260 56.287 0.290 0.000 0.914 37 K CB 0.261 32.891 32.500 0.217 0.000 1.057 37 K HN -0.290 nan 8.250 nan 0.000 0.462 38 P HA -0.060 nan 4.420 nan 0.000 0.264 38 P C -1.052 176.480 177.300 0.387 0.000 1.179 38 P CA 0.294 63.663 63.100 0.448 0.000 0.763 38 P CB 0.330 32.199 31.700 0.282 0.000 0.806 39 L N 3.282 124.708 121.223 0.337 0.000 2.294 39 L HA 0.377 4.716 4.340 -0.001 0.000 0.283 39 L C 0.693 177.656 176.870 0.156 0.000 1.015 39 L CA -0.537 54.398 54.840 0.158 0.000 0.831 39 L CB 1.062 43.099 42.059 -0.036 0.000 1.217 39 L HN 0.256 nan 8.230 nan 0.000 0.420 40 K N 4.335 124.806 120.400 0.120 0.000 2.264 40 K HA 0.517 4.836 4.320 -0.001 0.000 0.277 40 K C -0.971 175.679 176.600 0.084 0.000 1.067 40 K CA -0.448 55.909 56.287 0.116 0.000 0.900 40 K CB 0.661 33.219 32.500 0.096 0.000 1.124 40 K HN 0.773 nan 8.250 nan 0.000 0.469 41 C N 2.197 121.573 119.300 0.128 0.000 2.802 41 C HA 0.455 4.915 4.460 -0.001 0.000 0.307 41 C C -0.670 174.417 174.990 0.160 0.000 1.222 41 C CA -1.596 57.498 59.018 0.127 0.000 1.580 41 C CB -0.026 27.841 27.740 0.211 0.000 2.119 41 C HN 0.821 nan 8.230 nan 0.000 0.479 42 Y N 1.293 121.598 120.300 0.009 0.000 2.319 42 Y HA 0.538 5.087 4.550 -0.001 0.000 0.328 42 Y C -0.118 175.762 175.900 -0.034 0.000 1.133 42 Y CA -0.491 57.600 58.100 -0.016 0.000 1.265 42 Y CB 0.888 39.314 38.460 -0.057 0.000 1.218 42 Y HN 0.649 nan 8.280 nan 0.000 0.508 43 V N 8.828 128.307 119.914 -0.725 0.000 2.356 43 V HA 0.089 4.208 4.120 -0.001 0.000 0.258 43 V C 1.110 176.584 176.094 -1.034 0.000 1.065 43 V CA -0.257 61.604 62.300 -0.731 0.000 0.935 43 V CB 0.602 32.106 31.823 -0.532 0.000 1.061 43 V HN 0.947 nan 8.190 nan 0.000 0.484 44 K N 3.922 123.900 120.400 -0.703 0.000 2.031 44 K HA 0.021 4.340 4.320 -0.001 0.000 0.205 44 K C 0.485 176.852 176.600 -0.388 0.000 1.049 44 K CA 1.170 57.176 56.287 -0.468 0.000 0.939 44 K CB 0.400 32.731 32.500 -0.281 0.000 0.717 44 K HN 0.788 nan 8.250 nan 0.000 0.438 45 E N -1.630 118.313 120.200 -0.429 0.000 2.429 45 E HA 0.124 4.474 4.350 -0.001 0.000 0.276 45 E C -0.529 175.813 176.600 -0.431 0.000 0.953 45 E CA -0.332 55.878 56.400 -0.317 0.000 0.787 45 E CB 2.110 31.676 29.700 -0.222 0.000 1.307 45 E HN 0.171 nan 8.360 nan 0.000 0.458 46 S N -0.245 115.345 115.700 -0.184 0.000 2.684 46 S HA 0.204 4.674 4.470 -0.001 0.000 0.268 46 S C -0.432 174.349 174.600 0.302 0.000 1.075 46 S CA -0.252 57.962 58.200 0.025 0.000 1.184 46 S CB 0.514 63.784 63.200 0.116 0.000 1.129 46 S HN 0.539 nan 8.310 nan 0.000 0.630 47 Y N 1.221 121.523 120.300 0.004 0.000 2.465 47 Y HA 0.492 5.041 4.550 -0.001 0.000 0.323 47 Y C -2.811 173.023 175.900 -0.109 0.000 1.191 47 Y CA -1.260 56.803 58.100 -0.061 0.000 1.082 47 Y CB 1.107 39.526 38.460 -0.069 0.000 1.334 47 Y HN -0.081 nan 8.280 nan 0.000 0.449 48 P HA 0.045 nan 4.420 nan 0.000 0.233 48 P C -0.844 175.944 177.300 -0.853 0.000 1.167 48 P CA 1.242 63.539 63.100 -1.338 0.000 0.770 48 P CB 0.192 31.239 31.700 -1.089 0.000 0.837 49 H N -0.902 118.061 119.070 -0.177 0.000 2.547 49 H HA 0.228 4.783 4.556 -0.001 0.000 0.342 49 H C -1.018 174.316 175.328 0.010 0.000 1.048 49 H CA -1.030 54.997 56.048 -0.036 0.000 1.204 49 H CB 0.919 30.725 29.762 0.074 0.000 1.493 49 H HN -0.054 nan 8.280 nan 0.000 0.511 50 F N 4.847 124.805 119.950 0.013 0.000 2.404 50 F HA 0.289 4.816 4.527 -0.001 0.000 0.359 50 F C -0.745 175.022 175.800 -0.055 0.000 1.134 50 F CA -0.428 57.565 58.000 -0.011 0.000 1.160 50 F CB 0.087 39.101 39.000 0.024 0.000 1.186 50 F HN 0.300 nan 8.300 nan 0.000 0.526 51 L N 7.594 128.633 121.223 -0.306 0.000 2.362 51 L HA 0.665 5.004 4.340 -0.001 0.000 0.275 51 L C -0.757 175.946 176.870 -0.279 0.000 0.998 51 L CA -1.252 53.468 54.840 -0.201 0.000 0.820 51 L CB 1.785 43.676 42.059 -0.280 0.000 1.270 51 L HN 0.382 nan 8.230 nan 0.000 0.415 52 V N -0.573 119.304 119.914 -0.060 0.000 2.815 52 V HA 0.912 5.031 4.120 -0.001 0.000 0.314 52 V C -0.064 176.188 176.094 0.264 0.000 1.064 52 V CA -0.364 61.945 62.300 0.015 0.000 0.952 52 V CB 1.829 33.711 31.823 0.098 0.000 1.020 52 V HN 0.853 nan 8.190 nan 0.000 0.439 53 T N -0.457 114.254 114.554 0.262 0.000 2.930 53 T HA 0.606 4.956 4.350 -0.001 0.000 0.290 53 T C -0.224 174.519 174.700 0.072 0.000 1.052 53 T CA 0.132 62.406 62.100 0.290 0.000 1.017 53 T CB 1.931 70.911 68.868 0.186 0.000 1.137 53 T HN 0.985 nan 8.240 nan 0.000 0.511 54 D N -1.161 119.108 120.400 -0.218 0.000 2.501 54 D HA 0.320 4.959 4.640 -0.001 0.000 0.224 54 D C 1.449 177.591 176.300 -0.264 0.000 1.202 54 D CA 0.176 53.873 54.000 -0.507 0.000 0.829 54 D CB -0.255 39.837 40.800 -1.180 0.000 1.023 54 D HN 1.227 nan 8.370 nan 0.000 0.499 55 G N -0.223 108.424 108.800 -0.255 0.000 2.213 55 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.236 55 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.236 55 G C 0.477 174.912 174.900 -0.775 0.000 0.991 55 G CA 0.368 45.171 45.100 -0.494 0.000 0.629 55 G HN 0.396 nan 8.290 nan 0.000 0.517 56 Y N -1.385 118.767 120.300 -0.248 0.000 2.731 56 Y HA 0.612 5.161 4.550 -0.001 0.000 0.269 56 Y C 0.902 176.411 175.900 -0.651 0.000 1.156 56 Y CA -0.389 57.436 58.100 -0.458 0.000 1.191 56 Y CB 0.578 38.725 38.460 -0.522 0.000 1.382 56 Y HN 0.169 nan 8.280 nan 0.000 0.477 57 F N -0.081 119.916 119.950 0.078 0.000 2.620 57 F HA 0.492 5.018 4.527 -0.001 0.000 0.320 57 F C -0.870 175.022 175.800 0.153 0.000 1.069 57 F CA -1.761 56.246 58.000 0.012 0.000 0.953 57 F CB 1.861 40.795 39.000 -0.109 0.000 1.322 57 F HN -0.211 nan 8.300 nan 0.000 0.479 58 F N 0.979 121.100 119.950 0.284 0.000 2.508 58 F HA 0.888 5.414 4.527 -0.001 0.000 0.325 58 F C -1.097 174.764 175.800 0.101 0.000 1.090 58 F CA -1.583 56.530 58.000 0.188 0.000 0.945 58 F CB 0.957 40.013 39.000 0.093 0.000 1.156 58 F HN 0.371 nan 8.300 nan 0.000 0.463 59 V N -0.109 119.959 119.914 0.256 0.000 3.078 59 V HA 0.961 5.081 4.120 -0.001 0.000 0.311 59 V C -0.745 175.376 176.094 0.045 0.000 1.138 59 V CA -1.106 61.205 62.300 0.019 0.000 1.007 59 V CB 1.168 32.724 31.823 -0.445 0.000 1.045 59 V HN 1.418 nan 8.190 nan 0.000 0.432 60 A N 3.697 126.523 122.820 0.011 0.000 2.253 60 A HA 0.832 5.152 4.320 -0.001 0.000 0.316 60 A C -2.288 175.153 177.584 -0.238 0.000 1.327 60 A CA -1.666 50.304 52.037 -0.112 0.000 0.917 60 A CB 0.183 19.056 19.000 -0.211 0.000 1.162 60 A HN 0.799 nan 8.150 nan 0.000 0.535 61 P HA 0.229 nan 4.420 nan 0.000 0.279 61 P C -1.402 175.372 177.300 -0.878 0.000 1.239 61 P CA 0.075 62.849 63.100 -0.543 0.000 0.789 61 P CB 0.573 31.877 31.700 -0.662 0.000 0.933 62 Y N 2.105 122.006 120.300 -0.665 0.000 2.369 62 Y HA 0.354 4.903 4.550 -0.001 0.000 0.337 62 Y C 0.395 175.954 175.900 -0.568 0.000 0.961 62 Y CA -0.353 57.428 58.100 -0.532 0.000 1.186 62 Y CB 0.462 38.739 38.460 -0.306 0.000 1.139 62 Y HN 0.207 nan 8.280 nan 0.000 0.494 63 F N 1.737 121.584 119.950 -0.172 0.000 2.396 63 F HA 0.337 4.863 4.527 -0.001 0.000 0.343 63 F C 0.972 176.738 175.800 -0.057 0.000 1.104 63 F CA -0.904 56.995 58.000 -0.168 0.000 1.161 63 F CB 0.976 39.816 39.000 -0.267 0.000 1.146 63 F HN 0.357 nan 8.300 nan 0.000 0.522 64 T N -0.932 113.726 114.554 0.173 0.000 2.904 64 T HA 0.185 4.534 4.350 -0.001 0.000 0.290 64 T C 1.061 175.843 174.700 0.137 0.000 1.018 64 T CA -0.957 61.228 62.100 0.141 0.000 1.075 64 T CB 1.507 70.479 68.868 0.173 0.000 0.986 64 T HN 0.759 nan 8.240 nan 0.000 0.523 65 K N 0.521 120.983 120.400 0.103 0.000 2.211 65 K HA -0.163 4.156 4.320 -0.001 0.000 0.204 65 K C 1.966 178.613 176.600 0.078 0.000 1.047 65 K CA 1.473 57.806 56.287 0.078 0.000 0.935 65 K CB 0.010 32.550 32.500 0.066 0.000 0.728 65 K HN 0.702 nan 8.250 nan 0.000 0.452 66 E N 0.419 120.682 120.200 0.104 0.000 2.028 66 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 66 E C 2.102 178.778 176.600 0.127 0.000 0.984 66 E CA 1.189 57.653 56.400 0.107 0.000 0.800 66 E CB -0.685 29.087 29.700 0.121 0.000 0.758 66 E HN 0.362 nan 8.360 nan 0.000 0.448 67 A N 2.324 125.257 122.820 0.187 0.000 1.927 67 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 67 A C 2.648 180.339 177.584 0.179 0.000 1.185 67 A CA 2.858 55.049 52.037 0.258 0.000 0.639 67 A CB -1.088 18.140 19.000 0.381 0.000 0.820 67 A HN 0.240 nan 8.150 nan 0.000 0.451 68 V N -2.000 117.943 119.914 0.048 0.000 2.379 68 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 68 V C 1.909 177.861 176.094 -0.236 0.000 1.044 68 V CA 2.042 64.227 62.300 -0.192 0.000 1.036 68 V CB -1.144 30.509 31.823 -0.282 0.000 0.664 68 V HN 0.448 nan 8.190 nan 0.000 0.453 69 N N 0.786 119.448 118.700 -0.063 0.000 2.166 69 N HA -0.193 4.547 4.740 -0.001 0.000 0.186 69 N C 1.946 177.491 175.510 0.058 0.000 1.019 69 N CA 1.957 55.019 53.050 0.021 0.000 0.856 69 N CB -0.433 38.086 38.487 0.054 0.000 0.993 69 N HN 0.763 nan 8.380 nan 0.000 0.426 70 E N 0.068 120.308 120.200 0.066 0.000 2.077 70 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 70 E C 1.807 178.460 176.600 0.088 0.000 0.989 70 E CA 0.648 57.093 56.400 0.074 0.000 0.800 70 E CB -0.164 29.595 29.700 0.099 0.000 0.746 70 E HN 0.257 nan 8.360 nan 0.000 0.452 71 F N 1.424 121.327 119.950 -0.078 0.000 2.046 71 F HA -0.231 4.295 4.527 -0.001 0.000 0.297 71 F C 2.194 178.076 175.800 0.137 0.000 1.123 71 F CA 2.340 60.297 58.000 -0.073 0.000 1.199 71 F CB -0.509 38.234 39.000 -0.427 0.000 0.972 71 F HN 0.153 nan 8.300 nan 0.000 0.474 72 H N -0.926 118.282 119.070 0.231 0.000 2.489 72 H HA -0.107 4.449 4.556 -0.001 0.000 0.295 72 H C 2.128 177.454 175.328 -0.005 0.000 1.082 72 H CA 0.364 56.484 56.048 0.120 0.000 1.295 72 H CB -0.102 29.731 29.762 0.119 0.000 1.380 72 H HN 0.417 nan 8.280 nan 0.000 0.548 73 A N 1.168 124.040 122.820 0.086 0.000 1.878 73 A HA -0.063 4.256 4.320 -0.001 0.000 0.213 73 A C 2.044 179.532 177.584 -0.159 0.000 1.192 73 A CA 0.802 52.827 52.037 -0.021 0.000 0.619 73 A CB 0.027 19.018 19.000 -0.014 0.000 0.837 73 A HN 0.220 nan 8.150 nan 0.000 0.446 74 K N -1.559 118.674 120.400 -0.279 0.000 2.366 74 K HA 0.093 4.413 4.320 -0.001 0.000 0.198 74 K C -0.903 175.029 176.600 -1.114 0.000 1.044 74 K CA 0.511 56.388 56.287 -0.682 0.000 0.973 74 K CB 0.066 32.070 32.500 -0.827 0.000 0.767 74 K HN 0.479 nan 8.250 nan 0.000 0.475 75 F N -0.148 119.593 119.950 -0.348 0.000 2.769 75 F HA 0.277 4.804 4.527 -0.001 0.000 0.358 75 F C -2.298 173.366 175.800 -0.226 0.000 1.285 75 F CA -2.178 55.599 58.000 -0.372 0.000 1.199 75 F CB 1.606 40.175 39.000 -0.719 0.000 1.558 75 F HN -0.191 nan 8.300 nan 0.000 0.583 76 P HA -0.049 nan 4.420 nan 0.000 0.222 76 P C 0.832 178.128 177.300 -0.006 0.000 1.153 76 P CA 1.072 64.158 63.100 -0.024 0.000 0.798 76 P CB 0.306 31.976 31.700 -0.050 0.000 0.796 77 N N -0.553 118.154 118.700 0.011 0.000 2.362 77 N HA 0.068 4.808 4.740 -0.001 0.000 0.204 77 N C -0.494 175.049 175.510 0.057 0.000 1.166 77 N CA 0.383 53.447 53.050 0.022 0.000 0.831 77 N CB 0.514 39.012 38.487 0.019 0.000 1.008 77 N HN 0.045 nan 8.380 nan 0.000 0.472 78 V N 0.942 120.912 119.914 0.094 0.000 2.482 78 V HA 0.245 4.364 4.120 -0.001 0.000 0.295 78 V C -0.238 176.020 176.094 0.272 0.000 1.026 78 V CA -1.057 61.341 62.300 0.165 0.000 0.856 78 V CB 1.931 33.848 31.823 0.156 0.000 1.001 78 V HN 0.072 nan 8.190 nan 0.000 0.424 79 N N 3.910 122.719 118.700 0.183 0.000 2.434 79 N HA 0.441 5.180 4.740 -0.001 0.000 0.272 79 N C 0.960 176.575 175.510 0.175 0.000 1.040 79 N CA -0.567 52.575 53.050 0.152 0.000 0.956 79 N CB 2.250 40.763 38.487 0.043 0.000 1.108 79 N HN 0.587 nan 8.380 nan 0.000 0.481 80 I N 1.784 122.430 120.570 0.126 0.000 2.226 80 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 80 I C 1.713 177.914 176.117 0.139 0.000 1.100 80 I CA 1.067 62.350 61.300 -0.027 0.000 1.374 80 I CB 0.003 37.795 38.000 -0.347 0.000 1.057 80 I HN 0.405 nan 8.210 nan 0.000 0.413 81 V N 0.345 120.346 119.914 0.146 0.000 3.383 81 V HA -0.167 3.952 4.120 -0.001 0.000 0.272 81 V C 0.611 176.820 176.094 0.193 0.000 1.181 81 V CA 1.332 63.771 62.300 0.232 0.000 1.171 81 V CB -0.900 31.072 31.823 0.249 0.000 0.800 81 V HN 0.401 nan 8.190 nan 0.000 0.515 82 D N -0.571 119.918 120.400 0.148 0.000 2.571 82 D HA 0.258 4.897 4.640 -0.001 0.000 0.239 82 D C 1.247 177.606 176.300 0.099 0.000 1.267 82 D CA -0.036 54.028 54.000 0.107 0.000 0.823 82 D CB 0.975 41.820 40.800 0.076 0.000 1.056 82 D HN 0.355 nan 8.370 nan 0.000 0.494 83 L N 0.571 121.872 121.223 0.129 0.000 2.612 83 L HA 0.075 4.415 4.340 -0.001 0.000 0.230 83 L C 0.714 177.568 176.870 -0.027 0.000 1.140 83 L CA 0.390 55.290 54.840 0.100 0.000 0.896 83 L CB -0.159 42.025 42.059 0.207 0.000 1.065 83 L HN -0.193 nan 8.230 nan 0.000 0.447 84 T N 0.609 115.126 114.554 -0.061 0.000 2.933 84 T HA -0.140 4.209 4.350 -0.001 0.000 0.306 84 T C 1.014 175.637 174.700 -0.129 0.000 1.045 84 T CA 0.551 62.556 62.100 -0.159 0.000 1.143 84 T CB 0.378 69.191 68.868 -0.091 0.000 1.003 84 T HN 0.416 nan 8.240 nan 0.000 0.540 85 D N 0.064 120.315 120.400 -0.248 0.000 3.046 85 D HA -0.156 4.483 4.640 -0.001 0.000 0.210 85 D C -0.052 176.290 176.300 0.069 0.000 1.124 85 D CA 1.093 55.074 54.000 -0.031 0.000 0.986 85 D CB -0.143 40.713 40.800 0.094 0.000 1.118 85 D HN 0.392 nan 8.370 nan 0.000 0.416 86 K N 0.255 120.617 120.400 -0.063 0.000 2.185 86 K HA 0.598 4.918 4.320 -0.001 0.000 0.240 86 K C -0.147 176.473 176.600 0.034 0.000 0.983 86 K CA -0.657 55.653 56.287 0.039 0.000 0.873 86 K CB 2.331 34.859 32.500 0.047 0.000 1.118 86 K HN 0.009 nan 8.250 nan 0.000 0.441 87 V N 2.386 122.365 119.914 0.110 0.000 2.630 87 V HA 0.630 4.750 4.120 -0.001 0.000 0.305 87 V C -0.444 175.736 176.094 0.144 0.000 1.046 87 V CA -0.749 61.631 62.300 0.134 0.000 0.934 87 V CB 1.173 33.087 31.823 0.151 0.000 1.003 87 V HN 0.703 nan 8.190 nan 0.000 0.451 88 I N 3.495 124.174 120.570 0.181 0.000 3.042 88 I HA 0.810 4.979 4.170 -0.001 0.000 0.310 88 I C -1.469 174.793 176.117 0.241 0.000 1.117 88 I CA -1.019 60.430 61.300 0.249 0.000 1.003 88 I CB 2.465 40.702 38.000 0.395 0.000 1.228 88 I HN 0.329 nan 8.210 nan 0.000 0.443 89 V N 4.528 124.605 119.914 0.272 0.000 2.380 89 V HA 0.401 4.520 4.120 -0.001 0.000 0.286 89 V C -0.087 176.211 176.094 0.340 0.000 1.015 89 V CA -0.286 62.169 62.300 0.257 0.000 0.834 89 V CB 1.408 33.352 31.823 0.202 0.000 1.009 89 V HN 0.509 nan 8.190 nan 0.000 0.428 90 I N 4.897 125.674 120.570 0.345 0.000 2.294 90 I HA 0.263 4.432 4.170 -0.001 0.000 0.295 90 I C 1.161 177.573 176.117 0.491 0.000 1.098 90 I CA -0.114 61.439 61.300 0.422 0.000 1.277 90 I CB 0.473 38.653 38.000 0.299 0.000 1.434 90 I HN 0.589 nan 8.210 nan 0.000 0.498 91 N N 4.489 123.445 118.700 0.426 0.000 2.207 91 N HA -0.072 4.668 4.740 -0.001 0.000 0.182 91 N C 0.477 176.183 175.510 0.326 0.000 1.020 91 N CA 0.955 54.215 53.050 0.350 0.000 0.858 91 N CB 0.119 38.758 38.487 0.253 0.000 0.991 91 N HN 0.601 nan 8.380 nan 0.000 0.427 92 N N 0.442 119.353 118.700 0.351 0.000 2.479 92 N HA 0.145 4.885 4.740 -0.001 0.000 0.261 92 N C -1.230 174.522 175.510 0.403 0.000 0.979 92 N CA -0.683 52.523 53.050 0.261 0.000 0.930 92 N CB 1.163 39.795 38.487 0.242 0.000 1.172 92 N HN 0.126 nan 8.380 nan 0.000 0.499 93 W N 1.753 123.207 121.300 0.256 0.000 3.042 93 W HA 0.633 5.292 4.660 -0.001 0.000 0.342 93 W C -1.466 175.131 176.519 0.130 0.000 1.240 93 W CA -1.014 56.406 57.345 0.126 0.000 1.166 93 W CB 0.586 30.074 29.460 0.046 0.000 1.469 93 W HN 0.406 nan 8.180 nan 0.000 0.579 94 S N 0.492 116.327 115.700 0.224 0.000 2.638 94 S HA 0.847 5.317 4.470 -0.001 0.000 0.274 94 S C -1.547 172.740 174.600 -0.522 0.000 1.157 94 S CA -1.007 57.032 58.200 -0.269 0.000 0.826 94 S CB 2.372 65.504 63.200 -0.114 0.000 1.139 94 S HN 0.532 nan 8.310 nan 0.000 0.474 95 L N 1.177 121.592 121.223 -1.345 0.000 2.386 95 L HA 0.746 5.086 4.340 -0.001 0.000 0.271 95 L C -0.580 175.903 176.870 -0.644 0.000 0.993 95 L CA -0.545 53.792 54.840 -0.840 0.000 0.819 95 L CB 2.010 43.663 42.059 -0.676 0.000 1.294 95 L HN 1.020 nan 8.230 nan 0.000 0.414 96 E N 2.393 122.316 120.200 -0.462 0.000 2.413 96 E HA 0.580 4.929 4.350 -0.001 0.000 0.277 96 E C -1.783 174.587 176.600 -0.383 0.000 0.958 96 E CA -1.026 55.172 56.400 -0.338 0.000 0.779 96 E CB 2.557 32.117 29.700 -0.234 0.000 1.278 96 E HN 0.168 nan 8.360 nan 0.000 0.456 97 L N 1.565 122.570 121.223 -0.363 0.000 2.325 97 L HA 0.508 4.848 4.340 -0.001 0.000 0.279 97 L C -0.387 176.365 176.870 -0.197 0.000 1.054 97 L CA -0.196 54.368 54.840 -0.459 0.000 0.804 97 L CB 0.955 42.486 42.059 -0.880 0.000 1.200 97 L HN 0.520 nan 8.230 nan 0.000 0.436 98 R N 3.370 123.756 120.500 -0.190 0.000 2.725 98 R HA 0.497 4.836 4.340 -0.001 0.000 0.277 98 R C -0.964 175.306 176.300 -0.050 0.000 0.987 98 R CA -0.908 55.138 56.100 -0.090 0.000 0.901 98 R CB 2.009 32.201 30.300 -0.180 0.000 1.207 98 R HN 0.547 nan 8.270 nan 0.000 0.463 99 R N 1.063 121.563 120.500 -0.000 0.000 2.254 99 R HA 0.475 4.814 4.340 -0.001 0.000 0.318 99 R C 0.252 176.536 176.300 -0.027 0.000 1.031 99 R CA -0.558 55.544 56.100 0.003 0.000 0.905 99 R CB 1.252 31.568 30.300 0.027 0.000 1.050 99 R HN 0.485 nan 8.270 nan 0.000 0.456 100 V N -0.691 119.204 119.914 -0.032 0.000 3.165 100 V HA 0.480 4.600 4.120 -0.001 0.000 0.309 100 V C -0.859 175.225 176.094 -0.018 0.000 1.267 100 V CA -1.227 61.050 62.300 -0.038 0.000 1.067 100 V CB 2.309 34.088 31.823 -0.074 0.000 1.082 100 V HN 0.617 nan 8.190 nan 0.000 0.451 101 N N 0.808 119.500 118.700 -0.013 0.000 2.678 101 N HA 0.315 5.055 4.740 -0.001 0.000 0.231 101 N C 0.841 176.352 175.510 0.002 0.000 1.038 101 N CA 0.397 53.449 53.050 0.002 0.000 0.932 101 N CB 0.813 39.306 38.487 0.011 0.000 1.176 101 N HN 0.725 nan 8.380 nan 0.000 0.511 102 S N 1.687 117.387 115.700 0.000 0.000 2.462 102 S HA -0.151 4.319 4.470 -0.001 0.000 0.243 102 S C 1.693 176.322 174.600 0.048 0.000 1.003 102 S CA 1.158 59.367 58.200 0.015 0.000 0.970 102 S CB -0.043 63.171 63.200 0.024 0.000 0.762 102 S HN 0.725 nan 8.310 nan 0.000 0.510 103 A N 0.835 123.680 122.820 0.042 0.000 2.119 103 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 103 A C 1.861 179.482 177.584 0.061 0.000 1.153 103 A CA 0.859 52.928 52.037 0.053 0.000 0.692 103 A CB -0.087 18.937 19.000 0.041 0.000 0.799 103 A HN 0.549 nan 8.150 nan 0.000 0.458 104 E N -1.281 118.951 120.200 0.053 0.000 2.421 104 E HA 0.158 4.508 4.350 -0.001 0.000 0.209 104 E C -0.701 175.941 176.600 0.070 0.000 0.871 104 E CA -0.005 56.433 56.400 0.063 0.000 1.064 104 E CB 0.862 30.589 29.700 0.045 0.000 1.075 104 E HN 0.239 nan 8.360 nan 0.000 0.513 105 V N 3.614 123.543 119.914 0.025 0.000 2.294 105 V HA 0.053 4.172 4.120 -0.001 0.000 0.272 105 V C 0.395 176.457 176.094 -0.054 0.000 1.027 105 V CA -0.271 61.995 62.300 -0.056 0.000 0.823 105 V CB -0.013 31.744 31.823 -0.109 0.000 1.030 105 V HN 0.279 nan 8.190 nan 0.000 0.457 106 F N 2.584 122.506 119.950 -0.046 0.000 2.546 106 F HA -0.013 4.514 4.527 -0.001 0.000 0.298 106 F C 1.612 177.395 175.800 -0.028 0.000 1.120 106 F CA 0.794 58.782 58.000 -0.020 0.000 1.456 106 F CB -0.750 38.241 39.000 -0.016 0.000 1.088 106 F HN 0.451 nan 8.300 nan 0.000 0.572 107 T N -0.724 113.508 114.554 -0.536 0.000 3.256 107 T HA 0.517 4.866 4.350 -0.001 0.000 0.237 107 T C 0.065 174.196 174.700 -0.949 0.000 0.908 107 T CA 0.127 61.925 62.100 -0.504 0.000 0.966 107 T CB -1.001 67.569 68.868 -0.496 0.000 1.134 107 T HN 0.487 nan 8.240 nan 0.000 0.573 108 S N -0.144 115.112 115.700 -0.739 0.000 2.672 108 S HA 0.723 5.192 4.470 -0.001 0.000 0.271 108 S C -1.976 172.624 174.600 0.000 0.000 1.171 108 S CA -1.020 56.713 58.200 -0.778 0.000 0.817 108 S CB 1.766 64.745 63.200 -0.368 0.000 1.150 108 S HN 0.396 nan 8.310 nan 0.000 0.478 109 Y N 0.215 120.524 120.300 0.016 0.000 2.480 109 Y HA 0.572 5.122 4.550 -0.001 0.000 0.329 109 Y C -0.010 175.912 175.900 0.036 0.000 1.127 109 Y CA 0.152 58.304 58.100 0.088 0.000 1.037 109 Y CB 1.524 40.073 38.460 0.148 0.000 1.320 109 Y HN 2.080 nan 8.280 nan 0.000 0.446 110 A N 4.116 126.616 122.820 -0.533 0.000 2.745 110 A HA -0.290 4.029 4.320 -0.001 0.000 0.296 110 A C 0.659 178.181 177.584 -0.104 0.000 1.500 110 A CA 1.362 53.153 52.037 -0.409 0.000 0.766 110 A CB -2.304 16.386 19.000 -0.515 0.000 1.030 110 A HN 1.375 nan 8.150 nan 0.000 0.489 111 N N -2.940 115.727 118.700 -0.055 0.000 2.741 111 N HA -0.186 4.553 4.740 -0.001 0.000 0.250 111 N C -0.321 175.188 175.510 -0.001 0.000 1.115 111 N CA 1.917 54.964 53.050 -0.006 0.000 0.724 111 N CB -1.346 37.162 38.487 0.034 0.000 1.090 111 N HN 0.909 nan 8.380 nan 0.000 0.558 112 L N -0.258 120.966 121.223 0.001 0.000 2.370 112 L HA 0.568 4.907 4.340 -0.001 0.000 0.266 112 L C 0.055 176.956 176.870 0.051 0.000 1.002 112 L CA -0.587 54.268 54.840 0.025 0.000 0.818 112 L CB 2.585 44.691 42.059 0.080 0.000 1.325 112 L HN 0.063 nan 8.230 nan 0.000 0.418 113 E N 1.812 122.010 120.200 -0.003 0.000 2.304 113 E HA 0.643 4.992 4.350 -0.001 0.000 0.277 113 E C -1.645 174.921 176.600 -0.058 0.000 0.898 113 E CA -0.729 55.634 56.400 -0.062 0.000 0.764 113 E CB 2.211 31.759 29.700 -0.253 0.000 1.216 113 E HN 0.649 nan 8.360 nan 0.000 0.419 114 A N 5.026 127.954 122.820 0.180 0.000 2.249 114 A HA 0.514 4.834 4.320 -0.001 0.000 0.314 114 A C -0.389 177.072 177.584 -0.205 0.000 1.290 114 A CA -0.556 51.378 52.037 -0.172 0.000 0.893 114 A CB 0.434 19.323 19.000 -0.184 0.000 1.165 114 A HN 0.601 nan 8.150 nan 0.000 0.530 115 R N 1.547 121.827 120.500 -0.367 0.000 2.368 115 R HA 0.379 4.719 4.340 -0.001 0.000 0.302 115 R C -0.964 175.133 176.300 -0.338 0.000 1.002 115 R CA -0.836 55.059 56.100 -0.341 0.000 0.929 115 R CB 1.604 31.541 30.300 -0.605 0.000 1.073 115 R HN 0.602 nan 8.270 nan 0.000 0.464 116 L N 5.226 126.351 121.223 -0.163 0.000 2.302 116 L HA 0.258 4.597 4.340 -0.001 0.000 0.285 116 L C -0.688 176.074 176.870 -0.181 0.000 1.090 116 L CA -0.110 54.611 54.840 -0.198 0.000 0.866 116 L CB 0.373 42.315 42.059 -0.197 0.000 1.244 116 L HN 0.456 nan 8.230 nan 0.000 0.435 117 I N 6.386 126.825 120.570 -0.219 0.000 2.363 117 I HA 0.138 4.307 4.170 -0.001 0.000 0.292 117 I C 0.067 175.985 176.117 -0.331 0.000 1.075 117 I CA -0.155 60.983 61.300 -0.271 0.000 1.333 117 I CB 0.791 38.612 38.000 -0.299 0.000 1.415 117 I HN 0.204 nan 8.210 nan 0.000 0.502 118 V N 7.528 127.251 119.914 -0.320 0.000 2.432 118 V HA 0.199 4.318 4.120 -0.001 0.000 0.275 118 V C 1.147 177.175 176.094 -0.110 0.000 1.043 118 V CA -0.387 61.816 62.300 -0.162 0.000 0.925 118 V CB 1.038 32.749 31.823 -0.188 0.000 0.985 118 V HN 0.638 nan 8.190 nan 0.000 0.466 119 H N 1.902 121.122 119.070 0.250 0.000 2.557 119 H HA 0.276 4.831 4.556 -0.001 0.000 0.281 119 H C 0.785 176.290 175.328 0.295 0.000 0.990 119 H CA 0.648 56.833 56.048 0.227 0.000 1.278 119 H CB 1.259 31.115 29.762 0.158 0.000 1.451 119 H HN 0.582 nan 8.280 nan 0.000 0.516 120 S N 0.228 116.212 115.700 0.473 0.000 2.592 120 S HA 0.454 4.924 4.470 -0.001 0.000 0.275 120 S C -1.609 173.323 174.600 0.555 0.000 1.169 120 S CA -0.807 57.666 58.200 0.454 0.000 0.958 120 S CB 0.189 63.576 63.200 0.312 0.000 1.095 120 S HN 0.239 nan 8.310 nan 0.000 0.471 121 F N 2.570 122.684 119.950 0.274 0.000 2.569 121 F HA 0.708 5.234 4.527 -0.001 0.000 0.312 121 F C -0.859 175.093 175.800 0.253 0.000 1.109 121 F CA -0.945 57.209 58.000 0.258 0.000 0.919 121 F CB 1.433 40.584 39.000 0.251 0.000 1.211 121 F HN 0.491 nan 8.300 nan 0.000 0.446 122 K N 4.949 125.444 120.400 0.159 0.000 2.206 122 K HA 0.488 4.807 4.320 -0.001 0.000 0.264 122 K C -2.999 173.568 176.600 -0.055 0.000 0.967 122 K CA -2.111 54.137 56.287 -0.065 0.000 0.844 122 K CB 2.138 34.695 32.500 0.095 0.000 1.099 122 K HN 0.463 nan 8.250 nan 0.000 0.441 123 P HA 0.193 nan 4.420 nan 0.000 0.288 123 P C -1.270 175.992 177.300 -0.064 0.000 1.363 123 P CA -0.622 62.425 63.100 -0.089 0.000 0.837 123 P CB 0.398 32.044 31.700 -0.090 0.000 0.981 124 N N 3.608 122.331 118.700 0.039 0.000 3.103 124 N HA 0.119 4.858 4.740 -0.001 0.000 0.305 124 N C 0.277 175.823 175.510 0.060 0.000 1.232 124 N CA 0.005 53.089 53.050 0.058 0.000 1.190 124 N CB -0.711 37.823 38.487 0.079 0.000 1.461 124 N HN 0.394 nan 8.380 nan 0.000 0.538 125 L N 0.955 122.206 121.223 0.047 0.000 2.640 125 L HA -0.148 4.191 4.340 -0.001 0.000 0.280 125 L C 1.252 178.156 176.870 0.057 0.000 1.229 125 L CA 0.499 55.372 54.840 0.055 0.000 0.919 125 L CB 0.078 42.169 42.059 0.053 0.000 1.168 125 L HN 0.628 nan 8.230 nan 0.000 0.496 126 Q N 1.253 121.088 119.800 0.059 0.000 2.487 126 Q HA -0.219 4.121 4.340 -0.001 0.000 0.279 126 Q C -0.039 175.991 176.000 0.051 0.000 1.228 126 Q CA 0.841 56.675 55.803 0.053 0.000 0.873 126 Q CB -0.456 28.308 28.738 0.044 0.000 1.260 126 Q HN 0.738 nan 8.270 nan 0.000 0.471 127 E N 0.843 121.079 120.200 0.060 0.000 2.109 127 E HA 0.347 4.697 4.350 -0.001 0.000 0.278 127 E C -0.631 176.000 176.600 0.051 0.000 0.954 127 E CA -0.743 55.689 56.400 0.053 0.000 0.779 127 E CB 0.772 30.508 29.700 0.060 0.000 1.093 127 E HN 0.090 nan 8.360 nan 0.000 0.401 128 R N 3.452 123.970 120.500 0.030 0.000 2.389 128 R HA 0.252 4.592 4.340 -0.001 0.000 0.295 128 R C -0.869 175.425 176.300 -0.010 0.000 1.075 128 R CA -0.363 55.744 56.100 0.011 0.000 1.005 128 R CB 0.342 30.641 30.300 -0.002 0.000 0.987 128 R HN 0.464 nan 8.270 nan 0.000 0.452 129 L N 3.448 124.647 121.223 -0.041 0.000 2.360 129 L HA 0.432 4.772 4.340 -0.001 0.000 0.271 129 L C -0.499 176.300 176.870 -0.118 0.000 1.057 129 L CA -0.421 54.373 54.840 -0.076 0.000 0.803 129 L CB 1.252 43.251 42.059 -0.100 0.000 1.207 129 L HN 0.676 nan 8.230 nan 0.000 0.445 130 N N 2.566 121.200 118.700 -0.110 0.000 2.441 130 N HA 0.191 4.931 4.740 -0.001 0.000 0.251 130 N C -2.421 172.992 175.510 -0.162 0.000 1.242 130 N CA -0.538 52.444 53.050 -0.114 0.000 0.898 130 N CB -0.277 38.152 38.487 -0.097 0.000 1.100 130 N HN 0.436 nan 8.380 nan 0.000 0.443 131 P HA 0.110 nan 4.420 nan 0.000 0.267 131 P C -0.500 176.691 177.300 -0.181 0.000 1.205 131 P CA -0.055 62.953 63.100 -0.154 0.000 0.765 131 P CB 0.600 32.237 31.700 -0.106 0.000 0.828 132 T N -0.321 114.103 114.554 -0.218 0.000 2.838 132 T HA 0.608 4.957 4.350 -0.001 0.000 0.292 132 T C -0.067 174.508 174.700 -0.207 0.000 1.113 132 T CA -1.294 60.647 62.100 -0.266 0.000 1.008 132 T CB 1.250 69.890 68.868 -0.380 0.000 1.259 132 T HN 0.457 nan 8.240 nan 0.000 0.520 133 R N -0.314 120.050 120.500 -0.227 0.000 2.726 133 R HA 0.302 4.642 4.340 -0.001 0.000 0.272 133 R C -0.716 175.534 176.300 -0.084 0.000 1.097 133 R CA -0.795 55.235 56.100 -0.118 0.000 1.198 133 R CB -0.004 30.230 30.300 -0.110 0.000 1.114 133 R HN 0.688 nan 8.270 nan 0.000 0.550 134 Y N 2.886 123.129 120.300 -0.097 0.000 2.569 134 Y HA 0.130 4.680 4.550 -0.001 0.000 0.332 134 Y C -1.802 174.077 175.900 -0.036 0.000 1.120 134 Y CA -1.809 56.260 58.100 -0.051 0.000 1.416 134 Y CB 0.572 39.018 38.460 -0.023 0.000 1.210 134 Y HN 0.545 nan 8.280 nan 0.000 0.528 135 P HA 0.079 nan 4.420 nan 0.000 0.271 135 P C -1.120 176.249 177.300 0.114 0.000 1.220 135 P CA 0.130 63.161 63.100 -0.115 0.000 0.768 135 P CB 1.159 32.837 31.700 -0.036 0.000 0.848 136 V N 0.038 120.015 119.914 0.106 0.000 2.815 136 V HA 0.484 4.603 4.120 -0.001 0.000 0.314 136 V C 0.325 176.298 176.094 -0.202 0.000 1.064 136 V CA -1.372 61.019 62.300 0.151 0.000 0.952 136 V CB 1.542 33.452 31.823 0.146 0.000 1.020 136 V HN 0.450 nan 8.190 nan 0.000 0.439 137 N N 1.797 120.165 118.700 -0.554 0.000 2.414 137 N HA -0.028 4.711 4.740 -0.001 0.000 0.268 137 N C 0.672 175.984 175.510 -0.329 0.000 1.286 137 N CA 0.065 52.540 53.050 -0.958 0.000 0.896 137 N CB 0.781 39.107 38.487 -0.267 0.000 1.093 137 N HN 0.918 nan 8.380 nan 0.000 0.480 138 L N 5.095 126.067 121.223 -0.419 0.000 2.129 138 L HA -0.050 4.290 4.340 -0.001 0.000 0.212 138 L C 1.106 177.692 176.870 -0.474 0.000 1.087 138 L CA 1.731 56.147 54.840 -0.706 0.000 0.757 138 L CB -0.533 40.903 42.059 -1.039 0.000 0.896 138 L HN 0.541 nan 8.230 nan 0.000 0.434 139 F N -0.558 119.325 119.950 -0.112 0.000 2.795 139 F HA 0.115 4.642 4.527 -0.001 0.000 0.303 139 F C 1.632 177.371 175.800 -0.102 0.000 1.186 139 F CA 0.128 58.150 58.000 0.037 0.000 1.415 139 F CB -0.180 38.876 39.000 0.093 0.000 1.106 139 F HN 0.013 nan 8.300 nan 0.000 0.558 140 R N -0.758 119.734 120.500 -0.014 0.000 2.509 140 R HA 0.109 4.448 4.340 -0.001 0.000 0.297 140 R C -0.299 175.964 176.300 -0.062 0.000 0.951 140 R CA -0.075 56.002 56.100 -0.040 0.000 1.103 140 R CB -0.331 29.991 30.300 0.037 0.000 1.283 140 R HN 0.177 nan 8.270 nan 0.000 0.534 141 D N 1.223 121.575 120.400 -0.079 0.000 2.389 141 D HA -0.046 4.593 4.640 -0.001 0.000 0.247 141 D C 1.071 177.323 176.300 -0.080 0.000 1.128 141 D CA 0.148 54.127 54.000 -0.034 0.000 0.884 141 D CB 0.917 41.628 40.800 -0.148 0.000 1.194 141 D HN -0.127 nan 8.370 nan 0.000 0.441 142 D N 2.750 123.129 120.400 -0.034 0.000 2.087 142 D HA -0.203 4.436 4.640 -0.001 0.000 0.192 142 D C 1.235 177.500 176.300 -0.060 0.000 0.993 142 D CA 1.357 55.326 54.000 -0.052 0.000 0.828 142 D CB 0.196 40.985 40.800 -0.017 0.000 0.968 142 D HN 0.635 nan 8.370 nan 0.000 0.448 143 E N -0.956 119.230 120.200 -0.024 0.000 2.118 143 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 143 E C 2.069 178.662 176.600 -0.011 0.000 0.992 143 E CA 0.651 57.042 56.400 -0.015 0.000 0.804 143 E CB -0.247 29.456 29.700 0.005 0.000 0.741 143 E HN 0.293 nan 8.360 nan 0.000 0.458 144 F N 1.752 121.559 119.950 -0.238 0.000 2.206 144 F HA -0.055 4.471 4.527 -0.001 0.000 0.298 144 F C 1.972 177.585 175.800 -0.312 0.000 1.090 144 F CA 1.202 59.014 58.000 -0.315 0.000 1.323 144 F CB 0.063 38.769 39.000 -0.490 0.000 1.028 144 F HN -0.219 nan 8.300 nan 0.000 0.492 145 K N -0.619 119.552 120.400 -0.382 0.000 2.057 145 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 145 K C 1.957 178.439 176.600 -0.197 0.000 1.049 145 K CA 1.897 57.876 56.287 -0.513 0.000 0.931 145 K CB -0.419 31.688 32.500 -0.656 0.000 0.714 145 K HN 0.210 nan 8.250 nan 0.000 0.440 146 T N 0.376 114.848 114.554 -0.137 0.000 2.788 146 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 146 T C 1.842 176.513 174.700 -0.048 0.000 1.044 146 T CA 1.617 63.685 62.100 -0.052 0.000 1.139 146 T CB -0.280 68.561 68.868 -0.045 0.000 0.867 146 T HN 0.252 nan 8.240 nan 0.000 0.454 147 T N 1.914 116.399 114.554 -0.115 0.000 2.788 147 T HA 0.050 4.399 4.350 -0.001 0.000 0.268 147 T C 1.923 176.518 174.700 -0.174 0.000 1.044 147 T CA 0.815 62.870 62.100 -0.075 0.000 1.139 147 T CB -0.327 68.502 68.868 -0.065 0.000 0.867 147 T HN 0.331 nan 8.240 nan 0.000 0.454 148 I N 0.698 120.998 120.570 -0.450 0.000 2.286 148 I HA -0.147 4.023 4.170 -0.001 0.000 0.245 148 I C 2.737 178.823 176.117 -0.051 0.000 1.104 148 I CA 1.150 62.130 61.300 -0.533 0.000 1.397 148 I CB -0.316 37.263 38.000 -0.701 0.000 1.072 148 I HN 0.279 nan 8.210 nan 0.000 0.417 149 Q N -0.384 119.443 119.800 0.045 0.000 2.170 149 Q HA -0.274 4.066 4.340 -0.001 0.000 0.203 149 Q C 2.120 178.240 176.000 0.200 0.000 0.976 149 Q CA 1.506 57.385 55.803 0.126 0.000 0.858 149 Q CB -0.321 28.489 28.738 0.119 0.000 0.907 149 Q HN 0.635 nan 8.270 nan 0.000 0.433 150 H N -0.435 118.678 119.070 0.072 0.000 2.353 150 H HA -0.171 4.384 4.556 -0.001 0.000 0.300 150 H C 1.946 177.396 175.328 0.204 0.000 1.090 150 H CA 1.160 57.264 56.048 0.095 0.000 1.327 150 H CB -0.014 29.783 29.762 0.058 0.000 1.383 150 H HN 0.247 nan 8.280 nan 0.000 0.508 151 F N 1.907 121.857 119.950 0.000 0.000 2.069 151 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 151 F C 2.616 178.518 175.800 0.171 0.000 1.113 151 F CA 1.668 59.684 58.000 0.026 0.000 1.214 151 F CB -0.227 38.833 39.000 0.099 0.000 0.978 151 F HN 0.022 nan 8.300 nan 0.000 0.474 152 R N -1.047 119.643 120.500 0.317 0.000 2.092 152 R HA -0.186 4.154 4.340 -0.001 0.000 0.231 152 R C 2.447 178.785 176.300 0.063 0.000 1.119 152 R CA 1.267 57.539 56.100 0.287 0.000 0.970 152 R CB -1.038 29.459 30.300 0.328 0.000 0.864 152 R HN 0.466 nan 8.270 nan 0.000 0.440 153 H N 0.855 119.926 119.070 0.000 0.000 2.352 153 H HA -0.087 4.468 4.556 -0.001 0.000 0.299 153 H C 1.331 176.607 175.328 -0.086 0.000 1.097 153 H CA 1.999 58.023 56.048 -0.040 0.000 1.311 153 H CB 0.218 30.012 29.762 0.053 0.000 1.377 153 H HN 0.067 nan 8.280 nan 0.000 0.504 154 T N 0.810 115.378 114.554 0.024 0.000 2.708 154 T HA -0.065 4.285 4.350 -0.001 0.000 0.266 154 T C 2.253 176.869 174.700 -0.141 0.000 1.037 154 T CA 1.367 63.428 62.100 -0.065 0.000 1.146 154 T CB -0.552 68.231 68.868 -0.143 0.000 0.865 154 T HN 0.502 nan 8.240 nan 0.000 0.435 155 A N 1.039 123.759 122.820 -0.167 0.000 1.930 155 A HA 0.032 4.352 4.320 -0.001 0.000 0.217 155 A C 2.239 179.755 177.584 -0.113 0.000 1.175 155 A CA 1.149 53.113 52.037 -0.121 0.000 0.627 155 A CB -0.731 18.198 19.000 -0.119 0.000 0.815 155 A HN 0.404 nan 8.150 nan 0.000 0.443 156 L N -0.464 120.550 121.223 -0.348 0.000 2.027 156 L HA -0.154 4.185 4.340 -0.001 0.000 0.206 156 L C 2.507 179.130 176.870 -0.411 0.000 1.074 156 L CA 2.546 56.970 54.840 -0.693 0.000 0.745 156 L CB -0.640 40.944 42.059 -0.793 0.000 0.898 156 L HN 0.547 nan 8.230 nan 0.000 0.433 157 Q N -0.957 118.625 119.800 -0.364 0.000 2.084 157 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 157 Q C 2.163 178.071 176.000 -0.154 0.000 0.978 157 Q CA 1.774 57.410 55.803 -0.278 0.000 0.844 157 Q CB -0.214 28.346 28.738 -0.296 0.000 0.898 157 Q HN 0.673 nan 8.270 nan 0.000 0.426 158 A N 0.414 123.164 122.820 -0.116 0.000 1.902 158 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 158 A C 2.221 179.778 177.584 -0.045 0.000 1.181 158 A CA 1.632 53.632 52.037 -0.062 0.000 0.623 158 A CB -0.938 18.035 19.000 -0.045 0.000 0.818 158 A HN 0.520 nan 8.150 nan 0.000 0.443 159 A N -0.020 122.783 122.820 -0.029 0.000 1.873 159 A HA -0.054 4.266 4.320 -0.001 0.000 0.215 159 A C 2.119 179.693 177.584 -0.017 0.000 1.186 159 A CA 1.473 53.521 52.037 0.019 0.000 0.616 159 A CB -0.597 18.511 19.000 0.180 0.000 0.823 159 A HN 0.490 nan 8.150 nan 0.000 0.442 160 I N 0.102 120.629 120.570 -0.071 0.000 2.226 160 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 160 I C 1.746 177.828 176.117 -0.057 0.000 1.100 160 I CA 1.117 62.370 61.300 -0.078 0.000 1.374 160 I CB -0.458 37.465 38.000 -0.129 0.000 1.057 160 I HN 0.313 nan 8.210 nan 0.000 0.413 161 N N 0.826 119.490 118.700 -0.059 0.000 2.512 161 N HA -0.153 4.586 4.740 -0.001 0.000 0.183 161 N C 1.691 177.183 175.510 -0.030 0.000 1.073 161 N CA 0.897 53.922 53.050 -0.042 0.000 0.911 161 N CB 0.034 38.497 38.487 -0.040 0.000 0.964 161 N HN 0.466 nan 8.380 nan 0.000 0.447 162 K N -0.048 120.335 120.400 -0.027 0.000 2.244 162 K HA 0.093 4.412 4.320 -0.001 0.000 0.200 162 K C 1.417 178.006 176.600 -0.018 0.000 1.052 162 K CA 0.669 56.943 56.287 -0.020 0.000 0.980 162 K CB 0.296 32.785 32.500 -0.019 0.000 0.838 162 K HN -0.117 nan 8.250 nan 0.000 0.481 163 T N 0.731 115.274 114.554 -0.018 0.000 2.894 163 T HA 0.056 4.406 4.350 -0.001 0.000 0.258 163 T C 0.467 175.157 174.700 -0.017 0.000 1.043 163 T CA 0.423 62.515 62.100 -0.015 0.000 1.141 163 T CB 0.249 69.112 68.868 -0.008 0.000 0.873 163 T HN -0.105 nan 8.240 nan 0.000 0.449 164 V N 3.927 123.828 119.914 -0.022 0.000 2.461 164 V HA 0.417 4.536 4.120 -0.001 0.000 0.275 164 V C 0.041 176.123 176.094 -0.020 0.000 1.047 164 V CA -0.328 61.959 62.300 -0.022 0.000 0.955 164 V CB 0.508 32.314 31.823 -0.029 0.000 0.988 164 V HN 0.494 nan 8.190 nan 0.000 0.471 165 K N 2.686 123.076 120.400 -0.016 0.000 2.571 165 K HA 0.714 5.033 4.320 -0.001 0.000 0.289 165 K C 0.475 177.068 176.600 -0.012 0.000 1.028 165 K CA -0.404 55.874 56.287 -0.014 0.000 0.895 165 K CB 1.574 34.066 32.500 -0.013 0.000 1.534 165 K HN 0.926 nan 8.250 nan 0.000 0.421 166 G N 0.444 109.237 108.800 -0.011 0.000 2.168 166 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.263 166 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.263 166 G C -0.296 174.599 174.900 -0.009 0.000 0.977 166 G CA 0.511 45.606 45.100 -0.009 0.000 0.659 166 G HN 0.856 nan 8.290 nan 0.000 0.533 167 D N -0.655 119.739 120.400 -0.010 0.000 2.740 167 D HA -0.198 4.441 4.640 -0.001 0.000 0.231 167 D C 0.498 176.792 176.300 -0.009 0.000 1.194 167 D CA 1.421 55.415 54.000 -0.010 0.000 0.673 167 D CB -1.103 39.692 40.800 -0.008 0.000 0.995 167 D HN 0.700 nan 8.370 nan 0.000 0.411 168 N N 0.925 119.619 118.700 -0.010 0.000 2.892 168 N HA 0.056 4.795 4.740 -0.001 0.000 0.300 168 N C -0.073 175.432 175.510 -0.009 0.000 1.211 168 N CA 0.012 53.056 53.050 -0.009 0.000 1.158 168 N CB -0.160 38.321 38.487 -0.009 0.000 1.455 168 N HN 0.332 nan 8.380 nan 0.000 0.524 169 L N 1.350 122.568 121.223 -0.008 0.000 2.416 169 L HA 0.204 4.543 4.340 -0.001 0.000 0.272 169 L C 0.528 177.394 176.870 -0.007 0.000 1.161 169 L CA -0.900 53.935 54.840 -0.008 0.000 0.845 169 L CB 0.769 42.824 42.059 -0.007 0.000 1.119 169 L HN -0.005 nan 8.230 nan 0.000 0.464 170 V N 2.513 122.422 119.914 -0.007 0.000 2.617 170 V HA -0.133 3.986 4.120 -0.001 0.000 0.304 170 V C 0.742 176.833 176.094 -0.005 0.000 1.040 170 V CA 0.201 62.498 62.300 -0.006 0.000 1.149 170 V CB 0.431 32.251 31.823 -0.006 0.000 0.914 170 V HN 0.756 nan 8.190 nan 0.000 0.487 171 D N 3.828 124.226 120.400 -0.005 0.000 2.450 171 D HA -0.026 4.614 4.640 -0.001 0.000 0.247 171 D C 1.213 177.511 176.300 -0.004 0.000 1.162 171 D CA -0.024 53.973 54.000 -0.004 0.000 0.879 171 D CB 0.879 41.677 40.800 -0.004 0.000 1.163 171 D HN 0.607 nan 8.370 nan 0.000 0.472 172 I N 3.464 124.032 120.570 -0.004 0.000 2.399 172 I HA -0.359 3.810 4.170 -0.001 0.000 0.254 172 I C 2.172 178.287 176.117 -0.003 0.000 1.146 172 I CA 1.557 62.855 61.300 -0.003 0.000 1.412 172 I CB 0.065 38.063 38.000 -0.003 0.000 1.076 172 I HN 0.436 nan 8.210 nan 0.000 0.432 173 S N 0.272 115.971 115.700 -0.003 0.000 2.399 173 S HA -0.219 4.250 4.470 -0.001 0.000 0.231 173 S C 1.928 176.527 174.600 -0.002 0.000 1.022 173 S CA 0.997 59.196 58.200 -0.002 0.000 0.983 173 S CB -0.478 62.721 63.200 -0.002 0.000 0.803 173 S HN 0.503 nan 8.310 nan 0.000 0.480 174 K N 0.916 121.314 120.400 -0.003 0.000 2.147 174 K HA -0.025 4.294 4.320 -0.001 0.000 0.205 174 K C 2.073 178.671 176.600 -0.003 0.000 1.049 174 K CA 1.585 57.870 56.287 -0.003 0.000 0.936 174 K CB -0.409 32.089 32.500 -0.003 0.000 0.722 174 K HN 0.578 nan 8.250 nan 0.000 0.446 175 V N -2.831 117.082 119.914 -0.003 0.000 3.650 175 V HA 0.314 4.434 4.120 -0.001 0.000 0.271 175 V C 0.537 176.630 176.094 -0.002 0.000 1.281 175 V CA -0.201 62.097 62.300 -0.003 0.000 1.120 175 V CB 0.044 31.865 31.823 -0.003 0.000 0.856 175 V HN 0.059 nan 8.190 nan 0.000 0.443 176 A N 0.672 123.491 122.820 -0.002 0.000 2.305 176 A HA 0.626 4.946 4.320 -0.001 0.000 0.322 176 A C 0.381 177.964 177.584 -0.002 0.000 1.187 176 A CA 0.326 52.362 52.037 -0.002 0.000 0.825 176 A CB 0.478 19.477 19.000 -0.002 0.000 1.164 176 A HN 0.571 nan 8.150 nan 0.000 0.498 177 D N 0.687 121.086 120.400 -0.002 0.000 2.746 177 D HA -0.168 4.472 4.640 -0.001 0.000 0.241 177 D C 0.498 176.798 176.300 -0.001 0.000 1.140 177 D CA 1.223 55.222 54.000 -0.001 0.000 0.707 177 D CB -1.049 39.751 40.800 -0.001 0.000 1.034 177 D HN 0.950 nan 8.370 nan 0.000 0.423 178 A N 0.037 122.856 122.820 -0.001 0.000 2.684 178 A HA 0.650 4.969 4.320 -0.001 0.000 0.288 178 A C 1.977 179.560 177.584 -0.001 0.000 1.337 178 A CA 0.790 52.827 52.037 -0.001 0.000 0.946 178 A CB 0.048 19.047 19.000 -0.002 0.000 1.093 178 A HN 0.534 nan 8.150 nan 0.000 0.543 179 A N -0.131 122.688 122.820 -0.001 0.000 1.873 179 A HA 0.173 4.493 4.320 -0.001 0.000 0.215 179 A C 1.892 179.475 177.584 -0.001 0.000 1.186 179 A CA 1.639 53.676 52.037 -0.001 0.000 0.616 179 A CB -0.612 18.387 19.000 -0.001 0.000 0.823 179 A HN 0.915 nan 8.150 nan 0.000 0.442 180 G N -0.455 108.344 108.800 -0.001 0.000 3.609 180 G HA2 0.404 4.363 3.960 -0.001 0.000 0.280 180 G HA3 0.404 4.363 3.960 -0.001 0.000 0.280 180 G C 0.073 174.973 174.900 -0.001 0.000 1.155 180 G CA -0.339 44.760 45.100 -0.001 0.000 0.876 180 G HN 0.408 nan 8.290 nan 0.000 0.535 181 K N 0.438 120.837 120.400 -0.001 0.000 2.345 181 K HA 0.552 4.871 4.320 -0.001 0.000 0.255 181 K C -0.891 175.709 176.600 -0.001 0.000 0.934 181 K CA -0.854 55.432 56.287 -0.001 0.000 0.801 181 K CB 2.224 34.723 32.500 -0.001 0.000 1.137 181 K HN -0.028 nan 8.250 nan 0.000 0.424 182 K N 0.872 121.271 120.400 -0.001 0.000 2.371 182 K HA 0.638 4.957 4.320 -0.001 0.000 0.251 182 K C -1.022 175.577 176.600 -0.001 0.000 0.934 182 K CA -0.549 55.737 56.287 -0.001 0.000 0.798 182 K CB 2.015 34.515 32.500 -0.001 0.000 1.204 182 K HN 0.731 nan 8.250 nan 0.000 0.427 183 G N 2.189 110.988 108.800 -0.001 0.000 2.672 183 G HA2 0.472 4.431 3.960 -0.001 0.000 0.292 183 G HA3 0.472 4.431 3.960 -0.001 0.000 0.292 183 G C -1.419 173.480 174.900 -0.001 0.000 1.375 183 G CA -0.868 44.231 45.100 -0.002 0.000 0.890 183 G HN 0.443 nan 8.290 nan 0.000 0.476 184 K N 0.652 121.051 120.400 -0.002 0.000 2.211 184 K HA 0.323 4.642 4.320 -0.001 0.000 0.275 184 K C 1.513 178.112 176.600 -0.002 0.000 1.024 184 K CA -0.654 55.632 56.287 -0.001 0.000 0.887 184 K CB 2.379 34.878 32.500 -0.001 0.000 1.084 184 K HN 0.368 nan 8.250 nan 0.000 0.463 185 V N -0.428 119.485 119.914 -0.002 0.000 2.688 185 V HA -0.229 3.890 4.120 -0.001 0.000 0.256 185 V C 1.464 177.556 176.094 -0.003 0.000 1.084 185 V CA 1.905 64.204 62.300 -0.002 0.000 1.103 185 V CB -0.630 31.192 31.823 -0.002 0.000 0.688 185 V HN 0.882 nan 8.190 nan 0.000 0.480 186 D N 1.512 121.911 120.400 -0.002 0.000 2.392 186 D HA -0.010 4.630 4.640 -0.001 0.000 0.228 186 D C 1.764 178.062 176.300 -0.004 0.000 1.003 186 D CA 1.131 55.129 54.000 -0.003 0.000 0.917 186 D CB 0.206 41.005 40.800 -0.001 0.000 0.890 186 D HN 0.599 nan 8.370 nan 0.000 0.532 187 A N 0.625 123.443 122.820 -0.004 0.000 2.168 187 A HA 0.193 4.512 4.320 -0.001 0.000 0.215 187 A C 2.206 179.786 177.584 -0.006 0.000 1.152 187 A CA 1.014 53.048 52.037 -0.004 0.000 0.716 187 A CB -0.609 18.389 19.000 -0.004 0.000 0.794 187 A HN 0.368 nan 8.150 nan 0.000 0.465 188 G N -0.738 108.059 108.800 -0.006 0.000 3.189 188 G HA2 0.357 4.317 3.960 -0.001 0.000 0.225 188 G HA3 0.357 4.317 3.960 -0.001 0.000 0.225 188 G C 0.364 175.258 174.900 -0.010 0.000 1.159 188 G CA -0.259 44.836 45.100 -0.008 0.000 0.763 188 G HN 0.411 nan 8.290 nan 0.000 0.549 189 I N 1.720 122.284 120.570 -0.009 0.000 2.352 189 I HA 0.252 4.422 4.170 -0.001 0.000 0.290 189 I C -0.511 175.599 176.117 -0.011 0.000 1.036 189 I CA -0.392 60.903 61.300 -0.010 0.000 1.336 189 I CB 1.647 39.644 38.000 -0.006 0.000 1.407 189 I HN -0.276 nan 8.210 nan 0.000 0.497 190 V N 6.681 126.586 119.914 -0.015 0.000 2.540 190 V HA 0.309 4.428 4.120 -0.001 0.000 0.302 190 V C 0.124 176.209 176.094 -0.016 0.000 1.035 190 V CA -1.114 61.176 62.300 -0.016 0.000 0.873 190 V CB 1.913 33.723 31.823 -0.022 0.000 0.992 190 V HN 0.549 nan 8.190 nan 0.000 0.428 191 K N 2.657 123.051 120.400 -0.009 0.000 2.412 191 K HA 0.342 4.662 4.320 -0.001 0.000 0.281 191 K C 1.045 177.644 176.600 -0.003 0.000 1.027 191 K CA 0.292 56.579 56.287 -0.000 0.000 0.989 191 K CB 1.438 33.941 32.500 0.004 0.000 0.935 191 K HN 0.822 nan 8.250 nan 0.000 0.475 192 A N 2.213 125.037 122.820 0.007 0.000 1.970 192 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 192 A C 0.894 178.510 177.584 0.054 0.000 1.170 192 A CA 1.467 53.501 52.037 -0.006 0.000 0.645 192 A CB 0.025 18.985 19.000 -0.067 0.000 0.816 192 A HN 0.773 nan 8.150 nan 0.000 0.447 193 S N -3.827 111.928 115.700 0.091 0.000 2.752 193 S HA 0.607 5.076 4.470 -0.001 0.000 0.284 193 S C 0.246 174.856 174.600 0.017 0.000 1.189 193 S CA 0.046 58.288 58.200 0.070 0.000 0.835 193 S CB 0.946 64.219 63.200 0.122 0.000 1.192 193 S HN 1.051 nan 8.310 nan 0.000 0.506 194 A N 0.870 123.680 122.820 -0.016 0.000 2.327 194 A HA 0.537 4.856 4.320 -0.001 0.000 0.228 194 A C 0.762 178.318 177.584 -0.046 0.000 1.275 194 A CA -0.264 51.756 52.037 -0.028 0.000 0.875 194 A CB -1.177 17.802 19.000 -0.034 0.000 0.925 194 A HN 0.727 nan 8.150 nan 0.000 0.493 195 S N 0.338 116.003 115.700 -0.059 0.000 2.554 195 S HA 0.010 4.479 4.470 -0.001 0.000 0.290 195 S C 1.240 175.812 174.600 -0.046 0.000 1.309 195 S CA 0.228 58.378 58.200 -0.083 0.000 1.047 195 S CB 0.710 63.849 63.200 -0.101 0.000 0.828 195 S HN 0.603 nan 8.310 nan 0.000 0.509 196 K N 1.484 121.856 120.400 -0.048 0.000 2.031 196 K HA 0.028 4.348 4.320 -0.001 0.000 0.205 196 K C 1.407 177.996 176.600 -0.017 0.000 1.049 196 K CA 0.931 57.200 56.287 -0.030 0.000 0.939 196 K CB -0.235 32.246 32.500 -0.032 0.000 0.717 196 K HN 0.665 nan 8.250 nan 0.000 0.438 197 G N 0.493 109.284 108.800 -0.015 0.000 2.543 197 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.267 197 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.267 197 G C -0.505 174.401 174.900 0.010 0.000 1.406 197 G CA -0.253 44.847 45.100 -0.001 0.000 1.048 197 G HN 0.135 nan 8.290 nan 0.000 0.548 198 D N -1.587 118.824 120.400 0.019 0.000 2.328 198 D HA 0.061 4.700 4.640 -0.001 0.000 0.226 198 D C 0.473 176.801 176.300 0.047 0.000 1.066 198 D CA 0.064 54.081 54.000 0.028 0.000 0.861 198 D CB 0.196 41.010 40.800 0.023 0.000 0.912 198 D HN 0.310 nan 8.370 nan 0.000 0.521 199 E N 0.124 120.355 120.200 0.051 0.000 2.171 199 E HA 0.149 4.499 4.350 -0.001 0.000 0.271 199 E C -0.962 175.701 176.600 0.104 0.000 0.916 199 E CA -0.907 55.545 56.400 0.085 0.000 0.774 199 E CB 0.775 30.520 29.700 0.074 0.000 1.128 199 E HN 0.012 nan 8.360 nan 0.000 0.403 200 F N 3.728 123.681 119.950 0.005 0.000 2.572 200 F HA 0.042 4.568 4.527 -0.001 0.000 0.370 200 F C 0.649 176.457 175.800 0.014 0.000 1.103 200 F CA 0.911 58.886 58.000 -0.042 0.000 1.286 200 F CB 0.765 39.708 39.000 -0.095 0.000 1.105 200 F HN 0.429 nan 8.300 nan 0.000 0.583 201 S N 1.644 116.811 115.700 -0.888 0.000 2.874 201 S HA 0.055 4.524 4.470 -0.001 0.000 0.257 201 S C -0.180 174.012 174.600 -0.680 0.000 0.975 201 S CA -0.448 57.465 58.200 -0.478 0.000 1.326 201 S CB -0.503 62.618 63.200 -0.130 0.000 1.215 201 S HN 0.633 nan 8.310 nan 0.000 0.679 202 D N 1.965 121.556 120.400 -1.348 0.000 2.600 202 D HA 0.305 4.944 4.640 -0.001 0.000 0.226 202 D C -0.940 174.969 176.300 -0.652 0.000 1.119 202 D CA -0.076 53.457 54.000 -0.777 0.000 1.051 202 D CB -0.802 39.672 40.800 -0.543 0.000 1.106 202 D HN 0.295 nan 8.370 nan 0.000 0.491 203 F N -0.195 119.580 119.950 -0.293 0.000 2.440 203 F HA 0.164 4.690 4.527 -0.001 0.000 0.328 203 F C 2.043 177.745 175.800 -0.162 0.000 1.070 203 F CA -0.703 57.223 58.000 -0.125 0.000 1.011 203 F CB 1.664 40.667 39.000 0.004 0.000 1.226 203 F HN 0.044 nan 8.300 nan 0.000 0.491 204 S N 1.326 117.120 115.700 0.156 0.000 2.492 204 S HA 0.061 4.530 4.470 -0.001 0.000 0.218 204 S C 0.398 175.050 174.600 0.087 0.000 1.016 204 S CA -0.327 57.916 58.200 0.071 0.000 0.916 204 S CB -0.740 62.508 63.200 0.081 0.000 0.791 204 S HN 0.429 nan 8.310 nan 0.000 0.513 205 F N 3.628 123.677 119.950 0.165 0.000 2.506 205 F HA 0.472 4.999 4.527 -0.001 0.000 0.351 205 F C 0.082 175.929 175.800 0.077 0.000 1.136 205 F CA -1.283 56.799 58.000 0.137 0.000 1.298 205 F CB 0.381 39.508 39.000 0.212 0.000 1.145 205 F HN 0.100 nan 8.300 nan 0.000 0.593 206 K N 3.225 123.666 120.400 0.068 0.000 2.267 206 K HA 0.214 4.533 4.320 -0.001 0.000 0.282 206 K C -0.450 176.177 176.600 0.044 0.000 1.078 206 K CA -0.502 55.742 56.287 -0.072 0.000 0.903 206 K CB 1.142 33.638 32.500 -0.006 0.000 1.111 206 K HN 0.871 nan 8.250 nan 0.000 0.475 207 E N 3.264 123.389 120.200 -0.125 0.000 2.585 207 E HA -0.040 4.309 4.350 -0.001 0.000 0.252 207 E C 0.044 176.678 176.600 0.057 0.000 0.981 207 E CA -0.078 56.377 56.400 0.092 0.000 0.943 207 E CB 0.264 29.947 29.700 -0.029 0.000 0.923 207 E HN 0.780 nan 8.360 nan 0.000 0.486 208 G N 4.244 113.082 108.800 0.064 0.000 2.554 208 G HA2 0.063 4.022 3.960 -0.001 0.000 0.238 208 G HA3 0.063 4.022 3.960 -0.001 0.000 0.238 208 G C -0.466 174.411 174.900 -0.037 0.000 1.259 208 G CA -0.443 44.652 45.100 -0.008 0.000 0.843 208 G HN 0.761 nan 8.290 nan 0.000 0.582 209 N N -0.781 117.898 118.700 -0.035 0.000 2.371 209 N HA 0.559 5.298 4.740 -0.001 0.000 0.291 209 N C -1.391 174.100 175.510 -0.031 0.000 1.053 209 N CA -0.729 52.297 53.050 -0.039 0.000 0.870 209 N CB 2.292 40.765 38.487 -0.024 0.000 1.503 209 N HN 0.477 nan 8.380 nan 0.000 0.485 210 T N 0.087 114.617 114.554 -0.040 0.000 3.579 210 T HA 0.580 4.930 4.350 -0.001 0.000 0.360 210 T C -1.274 173.418 174.700 -0.014 0.000 1.285 210 T CA -0.517 61.574 62.100 -0.015 0.000 1.127 210 T CB 0.622 69.483 68.868 -0.012 0.000 1.244 210 T HN 0.787 nan 8.240 nan 0.000 0.476 211 A N 3.584 126.412 122.820 0.014 0.000 2.524 211 A HA 0.587 4.907 4.320 -0.001 0.000 0.250 211 A C 0.620 178.227 177.584 0.039 0.000 1.078 211 A CA 0.256 52.307 52.037 0.024 0.000 0.761 211 A CB 0.174 19.194 19.000 0.034 0.000 1.012 211 A HN 0.845 nan 8.150 nan 0.000 0.500 212 T N 2.409 116.992 114.554 0.048 0.000 2.906 212 T HA 0.575 4.924 4.350 -0.001 0.000 0.295 212 T C -0.470 174.286 174.700 0.092 0.000 1.061 212 T CA -0.540 61.609 62.100 0.082 0.000 1.000 212 T CB 0.483 69.427 68.868 0.127 0.000 1.103 212 T HN 0.506 nan 8.240 nan 0.000 0.486 213 L N 3.238 124.519 121.223 0.098 0.000 2.375 213 L HA 0.507 4.846 4.340 -0.001 0.000 0.271 213 L C 0.537 177.451 176.870 0.073 0.000 1.107 213 L CA -0.782 54.109 54.840 0.084 0.000 0.806 213 L CB 0.903 43.012 42.059 0.084 0.000 1.146 213 L HN 0.504 nan 8.230 nan 0.000 0.447 214 K N 2.098 122.538 120.400 0.067 0.000 2.249 214 K HA 0.150 4.470 4.320 -0.001 0.000 0.280 214 K C 0.997 177.634 176.600 0.062 0.000 1.033 214 K CA -0.565 55.754 56.287 0.053 0.000 0.946 214 K CB 1.462 33.996 32.500 0.056 0.000 1.005 214 K HN 0.497 nan 8.250 nan 0.000 0.469 215 I N 3.045 123.639 120.570 0.040 0.000 2.502 215 I HA -0.272 3.897 4.170 -0.001 0.000 0.258 215 I C 1.815 178.043 176.117 0.184 0.000 1.172 215 I CA 1.470 62.824 61.300 0.091 0.000 1.430 215 I CB -0.834 37.201 38.000 0.058 0.000 1.086 215 I HN 0.773 nan 8.210 nan 0.000 0.440 216 A N 0.030 122.939 122.820 0.147 0.000 1.897 216 A HA -0.168 4.151 4.320 -0.001 0.000 0.215 216 A C 1.932 179.654 177.584 0.230 0.000 1.181 216 A CA 1.462 53.629 52.037 0.217 0.000 0.620 216 A CB -0.443 18.632 19.000 0.124 0.000 0.821 216 A HN 0.388 nan 8.150 nan 0.000 0.443 217 D N -0.138 120.353 120.400 0.151 0.000 2.144 217 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 217 D C 1.747 178.125 176.300 0.130 0.000 0.984 217 D CA 1.218 55.294 54.000 0.126 0.000 0.834 217 D CB -0.292 40.562 40.800 0.090 0.000 0.955 217 D HN 0.522 nan 8.370 nan 0.000 0.465 218 I N -0.043 120.608 120.570 0.136 0.000 2.830 218 I HA -0.206 3.963 4.170 -0.001 0.000 0.263 218 I C 1.876 178.077 176.117 0.140 0.000 1.230 218 I CA 0.453 61.823 61.300 0.117 0.000 1.480 218 I CB 0.043 38.076 38.000 0.056 0.000 1.095 218 I HN -0.182 nan 8.210 nan 0.000 0.455 219 F N 0.367 120.327 119.950 0.016 0.000 2.187 219 F HA -0.099 4.428 4.527 -0.001 0.000 0.295 219 F C 2.073 177.837 175.800 -0.059 0.000 1.091 219 F CA 1.582 59.542 58.000 -0.067 0.000 1.308 219 F CB -0.301 38.623 39.000 -0.126 0.000 1.030 219 F HN -0.155 nan 8.300 nan 0.000 0.487 220 V N 0.262 120.208 119.914 0.053 0.000 2.453 220 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 220 V C 2.293 178.341 176.094 -0.076 0.000 1.048 220 V CA 1.982 64.261 62.300 -0.035 0.000 1.049 220 V CB -0.886 30.974 31.823 0.062 0.000 0.672 220 V HN 0.395 nan 8.190 nan 0.000 0.457 221 Q N -0.181 119.609 119.800 -0.017 0.000 2.439 221 Q HA -0.186 4.153 4.340 -0.001 0.000 0.211 221 Q C 1.687 177.638 176.000 -0.081 0.000 0.978 221 Q CA 1.324 57.123 55.803 -0.006 0.000 0.897 221 Q CB 0.143 28.933 28.738 0.086 0.000 0.956 221 Q HN 0.747 nan 8.270 nan 0.000 0.483 222 E N -0.342 119.766 120.200 -0.153 0.000 2.539 222 E HA 0.059 4.409 4.350 -0.001 0.000 0.215 222 E C -0.502 175.927 176.600 -0.285 0.000 0.965 222 E CA 0.146 56.416 56.400 -0.216 0.000 1.019 222 E CB 0.782 30.373 29.700 -0.182 0.000 1.059 222 E HN 0.161 nan 8.360 nan 0.000 0.496 223 K N 0.129 120.313 120.400 -0.360 0.000 3.062 223 K HA 0.214 4.533 4.320 -0.001 0.000 0.214 223 K C 0.227 176.622 176.600 -0.340 0.000 1.349 223 K CA -0.385 55.671 56.287 -0.385 0.000 0.805 223 K CB -0.046 32.127 32.500 -0.545 0.000 1.242 223 K HN 0.056 nan 8.250 nan 0.000 0.527 224 G N 0.000 108.689 108.800 -0.185 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925