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 3fku_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNEQ GSGYAADKES TQKAIDGVTN DATA SEQUENCE KVNSIIDKMN TQFEAVGREF NNLERRIENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRLQLRDNA KELGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP QYSEEARLKR EEISGVRSLV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 L N -0.369 120.830 121.223 -0.040 0.000 2.083 2 L HA 0.101 4.442 4.340 0.001 0.000 0.209 2 L C 2.562 179.266 176.870 -0.276 0.000 1.083 2 L CA 1.419 56.143 54.840 -0.194 0.000 0.752 2 L CB -0.279 41.590 42.059 -0.317 0.000 0.899 2 L HN 0.369 nan 8.230 nan 0.000 0.433 3 F N -0.677 119.267 119.950 -0.010 0.000 2.754 3 F HA 0.198 4.726 4.527 0.001 0.000 0.297 3 F C 1.771 177.578 175.800 0.012 0.000 1.122 3 F CA 0.535 58.535 58.000 0.000 0.000 1.400 3 F CB -0.036 38.957 39.000 -0.012 0.000 1.117 3 F HN 0.136 nan 8.300 nan 0.000 0.587 4 G N 0.568 109.441 108.800 0.122 0.000 2.221 4 G HA2 -0.278 3.683 3.960 0.001 0.000 0.265 4 G HA3 -0.278 3.683 3.960 0.001 0.000 0.265 4 G C 0.939 175.844 174.900 0.007 0.000 1.041 4 G CA 0.382 45.522 45.100 0.067 0.000 0.807 4 G HN 0.561 nan 8.290 nan 0.000 0.502 5 A N -0.623 122.141 122.820 -0.094 0.000 1.884 5 A HA 0.637 4.957 4.320 0.001 0.000 0.212 5 A C 1.301 178.610 177.584 -0.460 0.000 1.265 5 A CA 0.853 52.649 52.037 -0.403 0.000 0.626 5 A CB 0.070 18.918 19.000 -0.253 0.000 0.943 5 A HN 0.743 nan 8.150 nan 0.000 0.466 6 I N 0.150 120.555 120.570 -0.275 0.000 2.648 6 I HA 0.270 4.441 4.170 0.001 0.000 0.284 6 I C 1.233 177.233 176.117 -0.196 0.000 1.153 6 I CA 0.546 61.702 61.300 -0.240 0.000 1.426 6 I CB 0.650 38.547 38.000 -0.173 0.000 1.381 6 I HN 0.575 nan 8.210 nan 0.000 0.571 7 A N 4.366 127.073 122.820 -0.189 0.000 2.704 7 A HA -0.150 4.170 4.320 0.001 0.000 0.299 7 A C 0.848 178.354 177.584 -0.129 0.000 1.507 7 A CA 1.038 52.994 52.037 -0.136 0.000 0.776 7 A CB -2.008 16.934 19.000 -0.096 0.000 1.027 7 A HN 1.121 nan 8.150 nan 0.000 0.475 8 G N -1.068 107.616 108.800 -0.193 0.000 2.710 8 G HA2 0.508 4.469 3.960 0.001 0.000 0.198 8 G HA3 0.508 4.469 3.960 0.001 0.000 0.198 8 G C 0.666 175.506 174.900 -0.101 0.000 1.797 8 G CA 0.478 45.487 45.100 -0.151 0.000 0.759 8 G HN 1.079 nan 8.290 nan 0.000 0.808 9 F N 0.644 120.526 119.950 -0.114 0.000 2.437 9 F HA 0.514 5.041 4.527 0.001 0.000 0.288 9 F C 0.976 176.704 175.800 -0.120 0.000 1.085 9 F CA -0.695 57.229 58.000 -0.127 0.000 1.430 9 F CB -0.228 38.662 39.000 -0.183 0.000 1.120 9 F HN -0.102 nan 8.300 nan 0.000 0.556 10 I N 3.386 123.457 120.570 -0.832 0.000 2.505 10 I HA 0.032 4.203 4.170 0.001 0.000 0.287 10 I C 0.278 176.223 176.117 -0.287 0.000 1.104 10 I CA 0.232 61.255 61.300 -0.461 0.000 1.387 10 I CB 0.341 37.989 38.000 -0.586 0.000 1.404 10 I HN 0.212 nan 8.210 nan 0.000 0.528 11 E N 6.073 126.202 120.200 -0.118 0.000 2.364 11 E HA 0.343 4.693 4.350 0.001 0.000 0.270 11 E C 0.435 177.001 176.600 -0.056 0.000 1.398 11 E CA -0.151 56.207 56.400 -0.070 0.000 1.721 11 E CB 0.465 30.158 29.700 -0.011 0.000 1.525 11 E HN 0.935 nan 8.360 nan 0.000 0.446 12 G N -0.442 108.290 108.800 -0.112 0.000 2.617 12 G HA2 -0.048 3.913 3.960 0.001 0.000 0.686 12 G HA3 -0.048 3.913 3.960 0.001 0.000 0.686 12 G C 0.088 174.892 174.900 -0.160 0.000 1.214 12 G CA -0.720 44.320 45.100 -0.100 0.000 0.796 12 G HN 0.373 nan 8.290 nan 0.000 0.654 13 G N -0.461 108.228 108.800 -0.184 0.000 2.504 13 G HA2 0.579 4.540 3.960 0.001 0.000 0.288 13 G HA3 0.579 4.540 3.960 0.001 0.000 0.288 13 G C -0.064 174.760 174.900 -0.126 0.000 1.182 13 G CA -0.581 44.334 45.100 -0.309 0.000 0.894 13 G HN 0.756 nan 8.290 nan 0.000 0.521 14 W N 1.096 122.362 121.300 -0.056 0.000 2.316 14 W HA 0.322 4.982 4.660 0.001 0.000 0.308 14 W C 0.995 177.414 176.519 -0.168 0.000 1.106 14 W CA -1.089 56.197 57.345 -0.098 0.000 1.262 14 W CB 0.526 29.933 29.460 -0.088 0.000 1.233 14 W HN 0.552 nan 8.180 nan 0.000 0.447 15 Q N 2.420 122.258 119.800 0.063 0.000 2.062 15 Q HA -0.170 4.170 4.340 0.001 0.000 0.209 15 Q C 2.176 178.119 176.000 -0.095 0.000 0.996 15 Q CA 2.275 58.069 55.803 -0.014 0.000 0.859 15 Q CB -0.862 27.877 28.738 0.002 0.000 0.920 15 Q HN 0.818 nan 8.270 nan 0.000 0.415 16 G N 0.532 109.209 108.800 -0.204 0.000 2.527 16 G HA2 -0.167 3.794 3.960 0.001 0.000 0.219 16 G HA3 -0.167 3.794 3.960 0.001 0.000 0.219 16 G C 0.816 175.405 174.900 -0.517 0.000 1.117 16 G CA 0.113 44.984 45.100 -0.382 0.000 0.759 16 G HN 0.265 nan 8.290 nan 0.000 0.556 17 M N 2.041 121.385 119.600 -0.427 0.000 2.365 17 M HA 0.337 4.818 4.480 0.001 0.000 0.350 17 M C 1.245 177.503 176.300 -0.070 0.000 1.274 17 M CA -0.518 54.677 55.300 -0.175 0.000 1.252 17 M CB 1.161 33.777 32.600 0.026 0.000 1.297 17 M HN -0.020 nan 8.290 nan 0.000 0.438 18 V N 0.966 120.849 119.914 -0.051 0.000 3.174 18 V HA 0.082 4.202 4.120 0.001 0.000 0.254 18 V C 0.774 176.841 176.094 -0.046 0.000 1.120 18 V CA 1.269 63.544 62.300 -0.042 0.000 1.114 18 V CB -0.302 31.502 31.823 -0.032 0.000 0.756 18 V HN 0.840 nan 8.190 nan 0.000 0.467 19 D N 0.594 120.975 120.400 -0.031 0.000 2.342 19 D HA 0.501 5.142 4.640 0.001 0.000 0.221 19 D C 0.823 177.068 176.300 -0.091 0.000 1.101 19 D CA 0.789 54.762 54.000 -0.047 0.000 0.837 19 D CB 0.466 41.262 40.800 -0.006 0.000 0.938 19 D HN 0.746 nan 8.370 nan 0.000 0.508 20 G N -1.321 107.408 108.800 -0.118 0.000 2.368 20 G HA2 0.168 4.128 3.960 0.001 0.000 0.293 20 G HA3 0.168 4.128 3.960 0.001 0.000 0.293 20 G C -0.904 173.906 174.900 -0.150 0.000 1.467 20 G CA -0.919 44.066 45.100 -0.191 0.000 0.804 20 G HN -0.073 nan 8.290 nan 0.000 0.535 21 W N -0.237 120.847 121.300 -0.361 0.000 2.481 21 W HA 0.268 4.928 4.660 0.001 0.000 0.293 21 W C 0.462 176.690 176.519 -0.486 0.000 1.201 21 W CA 0.600 57.608 57.345 -0.563 0.000 1.328 21 W CB -0.338 28.536 29.460 -0.977 0.000 1.112 21 W HN 0.446 nan 8.180 nan 0.000 0.546 22 Y N -0.807 119.558 120.300 0.109 0.000 2.562 22 Y HA 0.732 5.283 4.550 0.001 0.000 0.343 22 Y C 0.799 176.650 175.900 -0.083 0.000 1.025 22 Y CA -0.652 57.416 58.100 -0.054 0.000 1.082 22 Y CB 1.639 40.059 38.460 -0.067 0.000 1.264 22 Y HN -0.128 nan 8.280 nan 0.000 0.478 23 G N 0.027 108.808 108.800 -0.031 0.000 2.348 23 G HA2 0.377 4.337 3.960 0.001 0.000 0.296 23 G HA3 0.377 4.337 3.960 0.001 0.000 0.296 23 G C -2.438 172.371 174.900 -0.152 0.000 1.258 23 G CA -0.998 44.021 45.100 -0.134 0.000 0.868 23 G HN 0.432 nan 8.290 nan 0.000 0.488 24 Y N -0.492 120.112 120.300 0.507 0.000 2.509 24 Y HA 0.775 5.326 4.550 0.001 0.000 0.341 24 Y C 0.179 176.428 175.900 0.582 0.000 1.038 24 Y CA -0.604 57.825 58.100 0.549 0.000 1.089 24 Y CB 2.319 40.991 38.460 0.353 0.000 1.241 24 Y HN 0.859 nan 8.280 nan 0.000 0.468 25 H N 0.900 120.195 119.070 0.376 0.000 2.851 25 H HA 0.618 5.174 4.556 0.001 0.000 0.372 25 H C -1.529 173.778 175.328 -0.036 0.000 1.158 25 H CA -0.749 55.187 56.048 -0.188 0.000 1.159 25 H CB 1.431 30.631 29.762 -0.936 0.000 1.757 25 H HN 0.843 nan 8.280 nan 0.000 0.546 26 H N 0.310 119.001 119.070 -0.633 0.000 3.037 26 H HA 0.706 5.262 4.556 0.001 0.000 0.355 26 H C -1.650 173.468 175.328 -0.350 0.000 1.263 26 H CA -1.016 54.873 56.048 -0.265 0.000 1.129 26 H CB 1.520 31.221 29.762 -0.101 0.000 1.861 26 H HN 0.463 nan 8.280 nan 0.000 0.546 27 S N 1.553 117.287 115.700 0.056 0.000 2.557 27 S HA 0.496 4.966 4.470 0.001 0.000 0.291 27 S C -1.091 173.569 174.600 0.101 0.000 1.116 27 S CA -0.883 57.339 58.200 0.036 0.000 0.992 27 S CB 0.918 64.127 63.200 0.015 0.000 1.028 27 S HN 0.916 nan 8.310 nan 0.000 0.484 28 N N 1.020 119.767 118.700 0.079 0.000 2.902 28 N HA 0.378 5.119 4.740 0.001 0.000 0.268 28 N C 0.194 175.713 175.510 0.016 0.000 1.450 28 N CA -0.770 52.302 53.050 0.036 0.000 0.819 28 N CB 0.101 38.588 38.487 0.001 0.000 1.540 28 N HN 0.190 nan 8.380 nan 0.000 0.545 29 E N 0.147 120.349 120.200 0.003 0.000 2.209 29 E HA -0.151 4.199 4.350 0.001 0.000 0.196 29 E C 1.238 177.838 176.600 0.001 0.000 0.993 29 E CA 1.366 57.767 56.400 0.002 0.000 0.819 29 E CB -0.130 29.570 29.700 -0.000 0.000 0.745 29 E HN 0.592 nan 8.360 nan 0.000 0.477 30 Q N -0.331 119.470 119.800 0.001 0.000 2.020 30 Q HA 0.065 4.405 4.340 0.001 0.000 0.198 30 Q C 1.291 177.297 176.000 0.009 0.000 0.974 30 Q CA 1.350 57.155 55.803 0.004 0.000 0.829 30 Q CB 0.222 28.961 28.738 0.001 0.000 0.894 30 Q HN 0.238 nan 8.270 nan 0.000 0.433 31 G N -0.617 108.194 108.800 0.019 0.000 2.450 31 G HA2 0.368 4.328 3.960 0.001 0.000 0.273 31 G HA3 0.368 4.328 3.960 0.001 0.000 0.273 31 G C -1.564 173.321 174.900 -0.026 0.000 1.221 31 G CA 0.137 45.239 45.100 0.004 0.000 0.900 31 G HN 0.089 nan 8.290 nan 0.000 0.483 32 S N -1.893 113.727 115.700 -0.133 0.000 2.580 32 S HA 0.761 5.232 4.470 0.001 0.000 0.281 32 S C -0.436 173.818 174.600 -0.578 0.000 1.129 32 S CA 0.908 58.874 58.200 -0.391 0.000 0.862 32 S CB 1.054 64.115 63.200 -0.232 0.000 1.090 32 S HN 2.675 nan 8.310 nan 0.000 0.451 33 G N 1.796 109.951 108.800 -1.075 0.000 2.337 33 G HA2 0.390 4.351 3.960 0.001 0.000 0.298 33 G HA3 0.390 4.351 3.960 0.001 0.000 0.298 33 G C -2.489 171.884 174.900 -0.879 0.000 1.335 33 G CA -0.680 43.955 45.100 -0.775 0.000 0.875 33 G HN 0.672 nan 8.290 nan 0.000 0.579 34 Y N -0.210 120.003 120.300 -0.144 0.000 2.446 34 Y HA 0.724 5.274 4.550 0.001 0.000 0.338 34 Y C 0.581 176.565 175.900 0.139 0.000 1.055 34 Y CA -0.005 58.133 58.100 0.064 0.000 1.101 34 Y CB 2.635 41.193 38.460 0.163 0.000 1.221 34 Y HN 1.012 nan 8.280 nan 0.000 0.460 35 A N 1.658 124.738 122.820 0.433 0.000 2.497 35 A HA 0.737 5.057 4.320 0.001 0.000 0.280 35 A C -1.039 176.774 177.584 0.383 0.000 1.065 35 A CA -0.606 51.644 52.037 0.355 0.000 0.781 35 A CB 0.201 19.403 19.000 0.337 0.000 1.289 35 A HN 0.861 nan 8.150 nan 0.000 0.415 36 A N 1.979 124.956 122.820 0.261 0.000 2.440 36 A HA 0.477 4.797 4.320 0.001 0.000 0.251 36 A C 0.145 177.860 177.584 0.219 0.000 1.089 36 A CA -0.133 52.022 52.037 0.198 0.000 0.779 36 A CB 0.113 19.172 19.000 0.098 0.000 1.022 36 A HN 0.719 nan 8.150 nan 0.000 0.492 37 D N 2.322 122.845 120.400 0.204 0.000 2.498 37 D HA 0.133 4.773 4.640 0.001 0.000 0.229 37 D C 0.942 177.338 176.300 0.159 0.000 1.188 37 D CA -0.050 54.095 54.000 0.241 0.000 1.028 37 D CB 0.328 41.268 40.800 0.233 0.000 1.087 37 D HN 0.477 nan 8.370 nan 0.000 0.510 38 K N 2.274 122.748 120.400 0.123 0.000 2.009 38 K HA -0.200 4.120 4.320 0.001 0.000 0.210 38 K C 1.763 178.405 176.600 0.069 0.000 1.049 38 K CA 1.011 57.334 56.287 0.060 0.000 0.929 38 K CB -0.332 32.197 32.500 0.047 0.000 0.714 38 K HN 0.207 nan 8.250 nan 0.000 0.440 39 E N 0.901 121.159 120.200 0.097 0.000 2.132 39 E HA -0.308 4.042 4.350 0.001 0.000 0.218 39 E C 1.953 178.630 176.600 0.128 0.000 1.058 39 E CA 2.524 58.986 56.400 0.105 0.000 0.882 39 E CB -0.394 29.379 29.700 0.121 0.000 0.774 39 E HN 0.414 nan 8.360 nan 0.000 0.467 40 S N -2.216 113.588 115.700 0.173 0.000 2.524 40 S HA 0.045 4.516 4.470 0.001 0.000 0.216 40 S C 1.738 176.535 174.600 0.328 0.000 0.987 40 S CA 0.740 59.079 58.200 0.232 0.000 0.909 40 S CB 0.016 63.348 63.200 0.219 0.000 0.781 40 S HN 0.265 nan 8.310 nan 0.000 0.521 41 T N 1.706 116.376 114.554 0.193 0.000 2.951 41 T HA -0.017 4.333 4.350 0.001 0.000 0.268 41 T C 1.767 176.503 174.700 0.061 0.000 1.073 41 T CA 1.532 63.654 62.100 0.037 0.000 1.134 41 T CB -0.255 68.510 68.868 -0.172 0.000 0.884 41 T HN 0.513 nan 8.240 nan 0.000 0.479 42 Q N 1.444 121.284 119.800 0.067 0.000 2.137 42 Q HA 0.108 4.449 4.340 0.001 0.000 0.198 42 Q C 2.151 178.223 176.000 0.119 0.000 0.960 42 Q CA 1.396 57.229 55.803 0.050 0.000 0.847 42 Q CB -0.117 28.643 28.738 0.036 0.000 0.915 42 Q HN 0.339 nan 8.270 nan 0.000 0.448 43 K N -0.729 119.769 120.400 0.164 0.000 2.209 43 K HA -0.075 4.246 4.320 0.001 0.000 0.204 43 K C 1.745 178.527 176.600 0.304 0.000 1.048 43 K CA 0.953 57.359 56.287 0.198 0.000 0.940 43 K CB -0.143 32.469 32.500 0.188 0.000 0.729 43 K HN 0.297 nan 8.250 nan 0.000 0.451 44 A N 1.268 124.322 122.820 0.390 0.000 1.841 44 A HA -0.120 4.201 4.320 0.001 0.000 0.214 44 A C 2.026 179.924 177.584 0.523 0.000 1.195 44 A CA 1.223 53.605 52.037 0.575 0.000 0.611 44 A CB -0.566 18.859 19.000 0.709 0.000 0.835 44 A HN 0.259 nan 8.150 nan 0.000 0.443 45 I N 0.244 121.043 120.570 0.381 0.000 2.194 45 I HA -0.303 3.867 4.170 0.001 0.000 0.246 45 I C 1.818 178.047 176.117 0.186 0.000 1.093 45 I CA 1.733 63.180 61.300 0.245 0.000 1.355 45 I CB -0.465 37.527 38.000 -0.014 0.000 1.046 45 I HN 0.280 nan 8.210 nan 0.000 0.413 46 D N 0.631 121.118 120.400 0.145 0.000 2.144 46 D HA -0.134 4.506 4.640 0.001 0.000 0.199 46 D C 2.160 178.512 176.300 0.085 0.000 0.984 46 D CA 1.490 55.548 54.000 0.096 0.000 0.834 46 D CB -0.515 40.334 40.800 0.081 0.000 0.955 46 D HN 0.426 nan 8.370 nan 0.000 0.465 47 G N 0.182 109.048 108.800 0.109 0.000 2.396 47 G HA2 -0.136 3.825 3.960 0.001 0.000 0.214 47 G HA3 -0.136 3.825 3.960 0.001 0.000 0.214 47 G C 1.762 176.657 174.900 -0.008 0.000 1.166 47 G CA 0.260 45.364 45.100 0.006 0.000 0.793 47 G HN 0.226 nan 8.290 nan 0.000 0.533 48 V N 1.028 121.006 119.914 0.106 0.000 2.626 48 V HA -0.133 3.987 4.120 0.001 0.000 0.252 48 V C 3.055 179.205 176.094 0.094 0.000 1.067 48 V CA 2.171 64.540 62.300 0.114 0.000 1.081 48 V CB -0.457 31.523 31.823 0.260 0.000 0.686 48 V HN 0.352 nan 8.190 nan 0.000 0.468 49 T N 0.077 114.687 114.554 0.094 0.000 2.770 49 T HA -0.110 4.241 4.350 0.001 0.000 0.263 49 T C 1.865 176.586 174.700 0.034 0.000 1.039 49 T CA 1.301 63.440 62.100 0.064 0.000 1.142 49 T CB -0.308 68.595 68.868 0.058 0.000 0.868 49 T HN 0.427 nan 8.240 nan 0.000 0.435 50 N N 1.262 119.975 118.700 0.022 0.000 2.149 50 N HA -0.087 4.653 4.740 0.001 0.000 0.188 50 N C 1.775 177.283 175.510 -0.002 0.000 1.019 50 N CA 0.963 54.016 53.050 0.005 0.000 0.857 50 N CB -0.227 38.256 38.487 -0.006 0.000 0.997 50 N HN 0.422 nan 8.380 nan 0.000 0.426 51 K N 0.984 121.378 120.400 -0.010 0.000 2.009 51 K HA -0.127 4.194 4.320 0.001 0.000 0.210 51 K C 1.978 178.582 176.600 0.007 0.000 1.049 51 K CA 1.575 57.854 56.287 -0.013 0.000 0.929 51 K CB -0.069 32.416 32.500 -0.026 0.000 0.714 51 K HN 0.134 nan 8.250 nan 0.000 0.440 52 V N -1.080 118.846 119.914 0.020 0.000 2.548 52 V HA -0.159 3.962 4.120 0.001 0.000 0.249 52 V C 1.265 177.369 176.094 0.018 0.000 1.055 52 V CA 2.051 64.366 62.300 0.024 0.000 1.065 52 V CB -0.689 31.154 31.823 0.033 0.000 0.681 52 V HN 0.298 nan 8.190 nan 0.000 0.462 53 N N 0.640 119.350 118.700 0.016 0.000 2.300 53 N HA -0.067 4.674 4.740 0.001 0.000 0.179 53 N C 2.007 177.523 175.510 0.011 0.000 1.016 53 N CA 1.260 54.318 53.050 0.012 0.000 0.876 53 N CB -0.177 38.317 38.487 0.012 0.000 0.979 53 N HN 0.456 nan 8.380 nan 0.000 0.432 54 S N 0.735 116.441 115.700 0.009 0.000 2.359 54 S HA -0.115 4.356 4.470 0.001 0.000 0.224 54 S C 1.857 176.468 174.600 0.018 0.000 1.035 54 S CA 0.918 59.124 58.200 0.010 0.000 1.018 54 S CB -0.245 62.957 63.200 0.004 0.000 0.876 54 S HN 0.240 nan 8.310 nan 0.000 0.448 55 I N 1.189 121.770 120.570 0.019 0.000 2.076 55 I HA -0.239 3.931 4.170 0.001 0.000 0.237 55 I C 2.088 178.218 176.117 0.022 0.000 1.059 55 I CA 1.385 62.701 61.300 0.027 0.000 1.317 55 I CB -0.532 37.484 38.000 0.026 0.000 1.037 55 I HN 0.235 nan 8.210 nan 0.000 0.398 56 I N 0.804 121.382 120.570 0.012 0.000 2.091 56 I HA -0.412 3.759 4.170 0.001 0.000 0.240 56 I C 2.121 178.237 176.117 -0.002 0.000 1.046 56 I CA 1.769 63.070 61.300 0.002 0.000 1.306 56 I CB -0.667 37.333 38.000 -0.000 0.000 1.018 56 I HN 0.319 nan 8.210 nan 0.000 0.404 57 D N 0.635 121.038 120.400 0.004 0.000 2.221 57 D HA -0.170 4.470 4.640 0.001 0.000 0.204 57 D C 2.145 178.452 176.300 0.012 0.000 0.982 57 D CA 1.184 55.187 54.000 0.005 0.000 0.857 57 D CB -0.192 40.614 40.800 0.009 0.000 0.934 57 D HN 0.421 nan 8.370 nan 0.000 0.475 58 K N -0.217 120.199 120.400 0.026 0.000 2.155 58 K HA 0.044 4.364 4.320 0.001 0.000 0.203 58 K C 0.956 177.577 176.600 0.034 0.000 1.052 58 K CA 0.504 56.820 56.287 0.049 0.000 0.948 58 K CB 0.184 32.730 32.500 0.077 0.000 0.728 58 K HN 0.037 nan 8.250 nan 0.000 0.448 59 M N 2.349 121.948 119.600 -0.003 0.000 3.652 59 M HA 0.054 4.535 4.480 0.001 0.000 0.208 59 M C -0.424 175.810 176.300 -0.110 0.000 1.307 59 M CA 0.422 55.675 55.300 -0.078 0.000 1.524 59 M CB -0.564 31.999 32.600 -0.062 0.000 1.067 59 M HN 0.126 nan 8.290 nan 0.000 0.590 60 N N -1.951 116.695 118.700 -0.091 0.000 2.167 60 N HA 0.054 4.795 4.740 0.001 0.000 0.234 60 N C 0.081 175.538 175.510 -0.089 0.000 1.312 60 N CA -0.211 52.777 53.050 -0.103 0.000 0.861 60 N CB -0.114 38.333 38.487 -0.067 0.000 1.217 60 N HN -0.027 nan 8.380 nan 0.000 0.504 61 T N -0.071 114.441 114.554 -0.069 0.000 3.273 61 T HA 0.154 4.504 4.350 0.001 0.000 0.254 61 T C 0.242 174.886 174.700 -0.093 0.000 1.002 61 T CA -0.158 61.931 62.100 -0.018 0.000 0.913 61 T CB 0.181 69.094 68.868 0.075 0.000 1.056 61 T HN 0.203 nan 8.240 nan 0.000 0.576 62 Q N 1.066 120.658 119.800 -0.347 0.000 2.340 62 Q HA 0.274 4.614 4.340 0.001 0.000 0.249 62 Q C -0.438 175.336 176.000 -0.376 0.000 0.957 62 Q CA -0.677 54.652 55.803 -0.790 0.000 0.882 62 Q CB 0.560 28.761 28.738 -0.895 0.000 1.235 62 Q HN 0.375 nan 8.270 nan 0.000 0.439 63 F N 4.235 123.904 119.950 -0.468 0.000 2.546 63 F HA -0.070 4.458 4.527 0.001 0.000 0.388 63 F C -0.081 175.593 175.800 -0.211 0.000 1.051 63 F CA 0.007 57.890 58.000 -0.195 0.000 1.130 63 F CB 0.183 39.126 39.000 -0.095 0.000 1.044 63 F HN 0.350 nan 8.300 nan 0.000 0.553 64 E N 5.868 125.762 120.200 -0.511 0.000 2.299 64 E HA 0.301 4.652 4.350 0.001 0.000 0.272 64 E C -0.315 175.821 176.600 -0.774 0.000 1.043 64 E CA -0.140 55.962 56.400 -0.497 0.000 0.895 64 E CB 0.872 30.413 29.700 -0.266 0.000 1.011 64 E HN 0.647 nan 8.360 nan 0.000 0.432 65 A N 3.574 126.050 122.820 -0.574 0.000 2.253 65 A HA 0.445 4.765 4.320 0.001 0.000 0.316 65 A C 0.118 177.553 177.584 -0.249 0.000 1.327 65 A CA -0.710 51.035 52.037 -0.488 0.000 0.917 65 A CB 0.363 19.163 19.000 -0.333 0.000 1.162 65 A HN 0.423 nan 8.150 nan 0.000 0.535 66 V N 0.762 120.561 119.914 -0.191 0.000 2.919 66 V HA 1.008 5.128 4.120 0.001 0.000 0.316 66 V C 0.243 176.312 176.094 -0.042 0.000 1.077 66 V CA -0.131 62.111 62.300 -0.096 0.000 0.977 66 V CB 1.638 33.414 31.823 -0.078 0.000 1.039 66 V HN 1.117 nan 8.190 nan 0.000 0.441 67 G N 1.712 110.497 108.800 -0.025 0.000 2.400 67 G HA2 0.759 4.720 3.960 0.001 0.000 0.333 67 G HA3 0.759 4.720 3.960 0.001 0.000 0.333 67 G C -0.887 174.007 174.900 -0.010 0.000 1.143 67 G CA -0.917 44.186 45.100 0.005 0.000 0.914 67 G HN 0.936 nan 8.290 nan 0.000 0.480 68 R N -0.465 120.040 120.500 0.008 0.000 2.912 68 R HA 0.581 4.921 4.340 0.001 0.000 0.262 68 R C -1.276 174.884 176.300 -0.233 0.000 1.057 68 R CA -0.752 55.278 56.100 -0.118 0.000 0.981 68 R CB 2.315 32.566 30.300 -0.082 0.000 1.201 68 R HN 0.513 nan 8.270 nan 0.000 0.484 69 E N 0.755 120.598 120.200 -0.594 0.000 2.248 69 E HA 0.493 4.843 4.350 0.001 0.000 0.267 69 E C -1.718 174.384 176.600 -0.831 0.000 0.877 69 E CA -0.394 55.734 56.400 -0.453 0.000 0.759 69 E CB 1.058 30.603 29.700 -0.258 0.000 1.182 69 E HN 0.280 nan 8.360 nan 0.000 0.418 70 F N 2.607 122.566 119.950 0.015 0.000 2.591 70 F HA 0.354 4.881 4.527 0.001 0.000 0.309 70 F C 0.435 176.242 175.800 0.012 0.000 1.098 70 F CA -1.218 56.791 58.000 0.014 0.000 0.937 70 F CB 1.255 40.266 39.000 0.017 0.000 1.250 70 F HN 0.484 nan 8.300 nan 0.000 0.447 71 N N 0.788 119.602 118.700 0.191 0.000 2.381 71 N HA 0.056 4.796 4.740 0.001 0.000 0.289 71 N C 0.518 176.089 175.510 0.102 0.000 1.288 71 N CA -0.177 52.938 53.050 0.108 0.000 0.960 71 N CB 0.066 38.596 38.487 0.071 0.000 1.116 71 N HN 0.658 nan 8.380 nan 0.000 0.557 72 N N -0.997 117.741 118.700 0.065 0.000 2.446 72 N HA -0.028 4.712 4.740 0.001 0.000 0.179 72 N C 0.398 175.931 175.510 0.038 0.000 1.054 72 N CA 0.436 53.514 53.050 0.047 0.000 0.905 72 N CB -0.012 38.496 38.487 0.034 0.000 0.973 72 N HN 0.581 nan 8.380 nan 0.000 0.448 73 L N 0.332 121.580 121.223 0.043 0.000 2.959 73 L HA 0.302 4.643 4.340 0.001 0.000 0.259 73 L C 0.628 177.519 176.870 0.035 0.000 1.185 73 L CA 0.026 54.885 54.840 0.032 0.000 0.998 73 L CB 0.531 42.606 42.059 0.028 0.000 1.337 73 L HN -0.057 nan 8.230 nan 0.000 0.555 74 E N -0.703 119.529 120.200 0.054 0.000 2.501 74 E HA 0.052 4.402 4.350 0.001 0.000 0.200 74 E C 1.359 177.945 176.600 -0.024 0.000 1.016 74 E CA -0.303 56.123 56.400 0.044 0.000 0.921 74 E CB 0.492 30.280 29.700 0.147 0.000 1.034 74 E HN 0.113 nan 8.360 nan 0.000 0.468 75 R N 2.380 122.875 120.500 -0.009 0.000 2.224 75 R HA -0.270 4.070 4.340 0.001 0.000 0.255 75 R C 2.194 178.441 176.300 -0.088 0.000 1.130 75 R CA 2.421 58.501 56.100 -0.034 0.000 0.957 75 R CB -0.276 30.016 30.300 -0.013 0.000 0.907 75 R HN 0.246 nan 8.270 nan 0.000 0.446 76 R N 0.682 121.135 120.500 -0.079 0.000 2.193 76 R HA -0.026 4.314 4.340 0.001 0.000 0.213 76 R C 2.130 178.347 176.300 -0.137 0.000 1.055 76 R CA 1.646 57.693 56.100 -0.087 0.000 0.995 76 R CB -0.605 29.663 30.300 -0.054 0.000 0.893 76 R HN 0.583 nan 8.270 nan 0.000 0.459 77 I N -0.872 119.583 120.570 -0.190 0.000 3.578 77 I HA 0.088 4.258 4.170 0.001 0.000 0.295 77 I C 2.000 177.742 176.117 -0.625 0.000 1.280 77 I CA 0.672 61.797 61.300 -0.291 0.000 1.347 77 I CB -0.010 37.867 38.000 -0.206 0.000 1.051 77 I HN 0.177 nan 8.210 nan 0.000 0.460 78 E N 1.958 121.774 120.200 -0.639 0.000 2.107 78 E HA -0.289 4.061 4.350 0.001 0.000 0.191 78 E C 1.859 178.286 176.600 -0.289 0.000 0.982 78 E CA 1.490 57.495 56.400 -0.659 0.000 0.809 78 E CB -0.110 29.410 29.700 -0.299 0.000 0.756 78 E HN 0.666 nan 8.360 nan 0.000 0.459 79 N N 0.506 119.095 118.700 -0.185 0.000 2.084 79 N HA -0.183 4.558 4.740 0.001 0.000 0.190 79 N C 2.100 177.558 175.510 -0.086 0.000 1.030 79 N CA 1.224 54.215 53.050 -0.098 0.000 0.849 79 N CB -0.245 38.198 38.487 -0.073 0.000 1.012 79 N HN 0.260 nan 8.380 nan 0.000 0.423 80 L N 0.500 121.655 121.223 -0.113 0.000 2.042 80 L HA -0.210 4.130 4.340 0.001 0.000 0.210 80 L C 2.016 178.861 176.870 -0.043 0.000 1.076 80 L CA 1.740 56.536 54.840 -0.074 0.000 0.749 80 L CB -0.660 41.349 42.059 -0.083 0.000 0.893 80 L HN 0.325 nan 8.230 nan 0.000 0.432 81 N N -0.165 118.484 118.700 -0.086 0.000 2.205 81 N HA -0.277 4.464 4.740 0.001 0.000 0.186 81 N C 1.780 177.332 175.510 0.071 0.000 1.015 81 N CA 1.668 54.726 53.050 0.013 0.000 0.862 81 N CB -0.018 38.464 38.487 -0.009 0.000 0.986 81 N HN 0.212 nan 8.380 nan 0.000 0.429 82 K N 0.652 121.070 120.400 0.030 0.000 2.099 82 K HA 0.147 4.467 4.320 0.001 0.000 0.203 82 K C 1.598 178.232 176.600 0.057 0.000 1.047 82 K CA 0.931 57.253 56.287 0.059 0.000 0.963 82 K CB -0.011 32.509 32.500 0.035 0.000 0.759 82 K HN -0.054 nan 8.250 nan 0.000 0.451 83 K N 0.547 120.959 120.400 0.020 0.000 2.218 83 K HA -0.194 4.126 4.320 0.001 0.000 0.205 83 K C 2.052 178.659 176.600 0.012 0.000 1.046 83 K CA 1.685 57.975 56.287 0.005 0.000 0.933 83 K CB -0.260 32.227 32.500 -0.022 0.000 0.728 83 K HN 0.392 nan 8.250 nan 0.000 0.454 84 M N 0.795 120.427 119.600 0.053 0.000 2.081 84 M HA -0.151 4.330 4.480 0.001 0.000 0.261 84 M C 1.702 178.146 176.300 0.240 0.000 1.075 84 M CA 1.712 57.075 55.300 0.104 0.000 1.133 84 M CB -0.026 32.677 32.600 0.172 0.000 1.330 84 M HN -0.004 nan 8.290 nan 0.000 0.414 85 E N 0.531 120.898 120.200 0.279 0.000 2.106 85 E HA -0.185 4.165 4.350 0.001 0.000 0.192 85 E C 1.589 178.371 176.600 0.303 0.000 0.984 85 E CA 1.408 58.037 56.400 0.381 0.000 0.806 85 E CB -0.062 29.820 29.700 0.303 0.000 0.750 85 E HN 0.584 nan 8.360 nan 0.000 0.458 86 D N 0.205 120.714 120.400 0.181 0.000 2.095 86 D HA -0.146 4.495 4.640 0.001 0.000 0.192 86 D C 2.010 178.382 176.300 0.120 0.000 0.990 86 D CA 1.455 55.535 54.000 0.134 0.000 0.836 86 D CB -1.044 39.802 40.800 0.076 0.000 0.979 86 D HN 0.257 nan 8.370 nan 0.000 0.447 87 G N 0.134 108.956 108.800 0.036 0.000 2.803 87 G HA2 -0.360 3.600 3.960 0.001 0.000 0.227 87 G HA3 -0.360 3.600 3.960 0.001 0.000 0.227 87 G C 1.625 176.456 174.900 -0.115 0.000 1.129 87 G CA 1.222 46.268 45.100 -0.091 0.000 0.755 87 G HN 0.257 nan 8.290 nan 0.000 0.634 88 F N 0.116 120.090 119.950 0.040 0.000 2.187 88 F HA 0.211 4.739 4.527 0.001 0.000 0.295 88 F C 2.680 178.624 175.800 0.240 0.000 1.091 88 F CA 0.529 58.577 58.000 0.080 0.000 1.308 88 F CB -0.095 38.952 39.000 0.077 0.000 1.030 88 F HN 0.016 nan 8.300 nan 0.000 0.487 89 L N -0.394 121.100 121.223 0.451 0.000 2.275 89 L HA -0.198 4.143 4.340 0.001 0.000 0.215 89 L C 1.738 178.771 176.870 0.272 0.000 1.119 89 L CA 0.848 55.911 54.840 0.373 0.000 0.790 89 L CB -0.568 41.653 42.059 0.270 0.000 0.919 89 L HN 0.139 nan 8.230 nan 0.000 0.443 90 D N -0.278 120.232 120.400 0.184 0.000 2.103 90 D HA -0.122 4.518 4.640 0.001 0.000 0.199 90 D C 2.328 178.697 176.300 0.116 0.000 0.978 90 D CA 1.049 55.121 54.000 0.121 0.000 0.829 90 D CB 0.040 40.864 40.800 0.039 0.000 0.981 90 D HN 0.092 nan 8.370 nan 0.000 0.464 91 V N -0.037 119.902 119.914 0.041 0.000 2.343 91 V HA -0.216 3.905 4.120 0.001 0.000 0.247 91 V C 2.062 178.151 176.094 -0.008 0.000 1.051 91 V CA 1.404 63.651 62.300 -0.087 0.000 1.036 91 V CB -0.549 31.115 31.823 -0.265 0.000 0.654 91 V HN 0.281 nan 8.190 nan 0.000 0.451 92 W N -0.418 120.998 121.300 0.192 0.000 2.518 92 W HA -0.057 4.603 4.660 0.001 0.000 0.273 92 W C 2.617 179.227 176.519 0.152 0.000 1.247 92 W CA 1.073 58.526 57.345 0.180 0.000 1.288 92 W CB -0.405 29.167 29.460 0.186 0.000 1.107 92 W HN 0.061 nan 8.180 nan 0.000 0.586 93 T N -0.325 114.450 114.554 0.369 0.000 2.737 93 T HA -0.287 4.063 4.350 0.001 0.000 0.265 93 T C 1.427 176.255 174.700 0.213 0.000 1.038 93 T CA 1.585 63.833 62.100 0.247 0.000 1.144 93 T CB -0.662 68.318 68.868 0.187 0.000 0.866 93 T HN 0.250 nan 8.240 nan 0.000 0.434 94 Y N 2.408 122.759 120.300 0.086 0.000 2.151 94 Y HA -0.243 4.307 4.550 0.001 0.000 0.284 94 Y C 2.316 178.245 175.900 0.049 0.000 1.166 94 Y CA 1.589 59.715 58.100 0.043 0.000 1.163 94 Y CB -0.352 38.109 38.460 0.001 0.000 0.974 94 Y HN 0.144 nan 8.280 nan 0.000 0.511 95 N N 0.407 119.239 118.700 0.220 0.000 2.106 95 N HA -0.149 4.591 4.740 0.001 0.000 0.188 95 N C 2.014 177.576 175.510 0.086 0.000 1.029 95 N CA 1.407 54.535 53.050 0.132 0.000 0.848 95 N CB -0.592 38.009 38.487 0.189 0.000 1.007 95 N HN 0.541 nan 8.380 nan 0.000 0.423 96 A N 0.982 123.899 122.820 0.162 0.000 1.902 96 A HA -0.152 4.168 4.320 0.001 0.000 0.217 96 A C 2.154 179.748 177.584 0.017 0.000 1.181 96 A CA 1.495 53.595 52.037 0.105 0.000 0.623 96 A CB -0.543 18.532 19.000 0.125 0.000 0.818 96 A HN 0.365 nan 8.150 nan 0.000 0.443 97 E N -0.733 119.456 120.200 -0.019 0.000 2.072 97 E HA -0.131 4.219 4.350 0.001 0.000 0.191 97 E C 1.948 178.476 176.600 -0.120 0.000 0.985 97 E CA 1.147 57.514 56.400 -0.055 0.000 0.801 97 E CB -0.142 29.529 29.700 -0.048 0.000 0.750 97 E HN 0.593 nan 8.360 nan 0.000 0.452 98 L N 0.227 121.304 121.223 -0.243 0.000 2.095 98 L HA -0.062 4.279 4.340 0.001 0.000 0.204 98 L C 2.226 179.012 176.870 -0.140 0.000 1.080 98 L CA 0.730 55.409 54.840 -0.269 0.000 0.759 98 L CB -0.235 41.493 42.059 -0.551 0.000 0.914 98 L HN 0.222 nan 8.230 nan 0.000 0.439 99 L N -0.622 120.543 121.223 -0.097 0.000 2.079 99 L HA -0.161 4.179 4.340 0.001 0.000 0.210 99 L C 2.282 179.139 176.870 -0.021 0.000 1.081 99 L CA 1.899 56.719 54.840 -0.034 0.000 0.752 99 L CB -0.779 41.287 42.059 0.012 0.000 0.896 99 L HN 0.124 nan 8.230 nan 0.000 0.433 100 V N -0.608 119.295 119.914 -0.018 0.000 2.295 100 V HA -0.288 3.833 4.120 0.001 0.000 0.246 100 V C 2.599 178.683 176.094 -0.017 0.000 1.049 100 V CA 1.793 64.088 62.300 -0.009 0.000 1.024 100 V CB -0.606 31.215 31.823 -0.003 0.000 0.648 100 V HN 0.426 nan 8.190 nan 0.000 0.447 101 L N -1.195 120.008 121.223 -0.034 0.000 2.127 101 L HA -0.160 4.180 4.340 0.001 0.000 0.211 101 L C 2.269 179.123 176.870 -0.027 0.000 1.089 101 L CA 2.018 56.837 54.840 -0.034 0.000 0.757 101 L CB -0.368 41.658 42.059 -0.054 0.000 0.899 101 L HN 0.268 nan 8.230 nan 0.000 0.434 102 M N -2.032 117.550 119.600 -0.031 0.000 2.435 102 M HA -0.029 4.451 4.480 0.001 0.000 0.265 102 M C 1.396 177.690 176.300 -0.010 0.000 1.104 102 M CA 0.696 55.983 55.300 -0.021 0.000 1.140 102 M CB 0.083 32.668 32.600 -0.025 0.000 1.372 102 M HN 0.060 nan 8.290 nan 0.000 0.456 103 E N 0.129 120.324 120.200 -0.009 0.000 2.474 103 E HA 0.021 4.371 4.350 0.001 0.000 0.194 103 E C 1.109 177.712 176.600 0.004 0.000 1.041 103 E CA 0.370 56.767 56.400 -0.006 0.000 0.874 103 E CB -0.192 29.504 29.700 -0.007 0.000 0.914 103 E HN 0.407 nan 8.360 nan 0.000 0.498 104 N N 1.234 119.938 118.700 0.006 0.000 2.135 104 N HA -0.136 4.604 4.740 0.001 0.000 0.186 104 N C 1.749 177.270 175.510 0.020 0.000 1.027 104 N CA 0.948 54.007 53.050 0.014 0.000 0.849 104 N CB -0.150 38.341 38.487 0.008 0.000 1.002 104 N HN 0.255 nan 8.380 nan 0.000 0.425 105 E N 0.900 121.107 120.200 0.012 0.000 2.058 105 E HA -0.123 4.228 4.350 0.001 0.000 0.194 105 E C 1.927 178.548 176.600 0.035 0.000 0.997 105 E CA 1.170 57.580 56.400 0.017 0.000 0.801 105 E CB 0.155 29.859 29.700 0.007 0.000 0.746 105 E HN 0.249 nan 8.360 nan 0.000 0.450 106 R N -0.327 120.191 120.500 0.030 0.000 2.070 106 R HA -0.103 4.238 4.340 0.001 0.000 0.233 106 R C 2.553 178.896 176.300 0.071 0.000 1.137 106 R CA 1.837 57.963 56.100 0.043 0.000 0.945 106 R CB -0.770 29.535 30.300 0.008 0.000 0.845 106 R HN 0.231 nan 8.270 nan 0.000 0.430 107 T N 2.286 116.868 114.554 0.047 0.000 2.597 107 T HA -0.186 4.164 4.350 0.001 0.000 0.267 107 T C 1.954 176.722 174.700 0.113 0.000 1.053 107 T CA 1.542 63.684 62.100 0.070 0.000 1.165 107 T CB -0.396 68.509 68.868 0.061 0.000 0.863 107 T HN 0.153 nan 8.240 nan 0.000 0.427 108 L N 0.783 122.075 121.223 0.115 0.000 2.081 108 L HA -0.156 4.184 4.340 0.001 0.000 0.212 108 L C 2.379 179.316 176.870 0.112 0.000 1.080 108 L CA 1.297 56.211 54.840 0.124 0.000 0.754 108 L CB -0.655 41.437 42.059 0.055 0.000 0.893 108 L HN 0.219 nan 8.230 nan 0.000 0.433 109 D N -0.706 119.767 120.400 0.122 0.000 2.234 109 D HA -0.136 4.505 4.640 0.001 0.000 0.205 109 D C 1.828 178.256 176.300 0.213 0.000 0.962 109 D CA 0.641 54.747 54.000 0.176 0.000 0.855 109 D CB 0.020 40.926 40.800 0.176 0.000 0.951 109 D HN 0.196 nan 8.370 nan 0.000 0.500 110 F N 1.700 121.634 119.950 -0.026 0.000 2.134 110 F HA -0.191 4.336 4.527 0.001 0.000 0.299 110 F C 2.250 177.925 175.800 -0.209 0.000 1.097 110 F CA 1.557 59.472 58.000 -0.141 0.000 1.264 110 F CB -0.331 38.540 39.000 -0.214 0.000 1.001 110 F HN 0.028 nan 8.300 nan 0.000 0.479 111 H N -0.443 118.445 119.070 -0.303 0.000 2.321 111 H HA -0.160 4.397 4.556 0.001 0.000 0.300 111 H C 1.891 176.984 175.328 -0.391 0.000 1.087 111 H CA 1.879 57.678 56.048 -0.415 0.000 1.319 111 H CB -0.860 28.750 29.762 -0.252 0.000 1.379 111 H HN 0.282 nan 8.280 nan 0.000 0.501 112 D N 0.048 120.403 120.400 -0.075 0.000 2.228 112 D HA -0.123 4.517 4.640 0.001 0.000 0.203 112 D C 2.357 178.558 176.300 -0.164 0.000 0.988 112 D CA 1.113 55.070 54.000 -0.070 0.000 0.864 112 D CB 0.068 40.911 40.800 0.073 0.000 0.928 112 D HN 0.100 nan 8.370 nan 0.000 0.469 113 S N -0.783 114.697 115.700 -0.365 0.000 2.325 113 S HA -0.101 4.369 4.470 0.001 0.000 0.214 113 S C 1.776 176.034 174.600 -0.570 0.000 1.031 113 S CA 0.743 58.487 58.200 -0.760 0.000 0.972 113 S CB -0.294 62.281 63.200 -1.042 0.000 0.908 113 S HN 0.259 nan 8.310 nan 0.000 0.453 114 N N 1.310 119.612 118.700 -0.663 0.000 2.111 114 N HA -0.146 4.594 4.740 0.001 0.000 0.197 114 N C 1.767 176.881 175.510 -0.661 0.000 1.011 114 N CA 1.582 54.200 53.050 -0.719 0.000 0.880 114 N CB -1.066 36.784 38.487 -1.062 0.000 1.031 114 N HN 0.261 nan 8.380 nan 0.000 0.444 115 V N 1.747 121.259 119.914 -0.669 0.000 2.223 115 V HA -0.201 3.919 4.120 0.001 0.000 0.244 115 V C 2.545 178.539 176.094 -0.165 0.000 1.045 115 V CA 1.485 63.532 62.300 -0.422 0.000 1.000 115 V CB -0.478 31.125 31.823 -0.366 0.000 0.635 115 V HN 0.230 nan 8.190 nan 0.000 0.445 116 K N 0.736 121.067 120.400 -0.116 0.000 2.059 116 K HA -0.216 4.105 4.320 0.001 0.000 0.212 116 K C 1.762 178.413 176.600 0.085 0.000 1.050 116 K CA 1.921 58.252 56.287 0.072 0.000 0.927 116 K CB -0.860 31.680 32.500 0.066 0.000 0.714 116 K HN 0.523 nan 8.250 nan 0.000 0.447 117 N N 0.630 119.287 118.700 -0.072 0.000 2.571 117 N HA -0.121 4.619 4.740 0.001 0.000 0.189 117 N C 1.597 177.104 175.510 -0.004 0.000 1.154 117 N CA 0.350 53.372 53.050 -0.047 0.000 0.907 117 N CB 0.187 38.594 38.487 -0.133 0.000 0.977 117 N HN 0.132 nan 8.380 nan 0.000 0.449 118 L N -0.808 120.420 121.223 0.008 0.000 2.286 118 L HA 0.044 4.384 4.340 0.001 0.000 0.203 118 L C 2.180 179.152 176.870 0.170 0.000 1.068 118 L CA 0.426 55.298 54.840 0.054 0.000 0.811 118 L CB -0.377 41.662 42.059 -0.034 0.000 0.989 118 L HN -0.038 nan 8.230 nan 0.000 0.467 119 Y N 0.715 121.085 120.300 0.116 0.000 2.081 119 Y HA -0.352 4.198 4.550 0.001 0.000 0.280 119 Y C 2.178 178.225 175.900 0.244 0.000 1.163 119 Y CA 2.322 60.573 58.100 0.253 0.000 1.135 119 Y CB -0.245 38.390 38.460 0.292 0.000 0.970 119 Y HN 0.272 nan 8.280 nan 0.000 0.498 120 D N 0.009 120.538 120.400 0.214 0.000 2.144 120 D HA -0.173 4.468 4.640 0.001 0.000 0.200 120 D C 2.128 178.431 176.300 0.005 0.000 0.978 120 D CA 1.394 55.448 54.000 0.090 0.000 0.833 120 D CB -0.324 40.562 40.800 0.144 0.000 0.961 120 D HN 0.451 nan 8.370 nan 0.000 0.470 121 K N 0.995 121.412 120.400 0.029 0.000 2.020 121 K HA -0.162 4.158 4.320 0.001 0.000 0.212 121 K C 1.993 178.561 176.600 -0.053 0.000 1.050 121 K CA 1.310 57.603 56.287 0.010 0.000 0.929 121 K CB -0.169 32.361 32.500 0.050 0.000 0.714 121 K HN -0.087 nan 8.250 nan 0.000 0.443 122 V N 1.485 121.346 119.914 -0.088 0.000 2.295 122 V HA -0.248 3.873 4.120 0.001 0.000 0.246 122 V C 2.658 178.471 176.094 -0.468 0.000 1.049 122 V CA 2.215 64.353 62.300 -0.269 0.000 1.024 122 V CB -0.669 30.957 31.823 -0.329 0.000 0.648 122 V HN 0.457 nan 8.190 nan 0.000 0.447 123 R N -0.102 120.140 120.500 -0.431 0.000 2.103 123 R HA -0.176 4.164 4.340 0.001 0.000 0.242 123 R C 2.181 178.383 176.300 -0.164 0.000 1.142 123 R CA 1.764 57.686 56.100 -0.296 0.000 0.960 123 R CB -0.280 29.984 30.300 -0.060 0.000 0.858 123 R HN 0.477 nan 8.270 nan 0.000 0.439 124 L N 0.089 121.247 121.223 -0.109 0.000 2.217 124 L HA -0.118 4.222 4.340 0.001 0.000 0.211 124 L C 2.486 179.322 176.870 -0.056 0.000 1.107 124 L CA 1.011 55.817 54.840 -0.057 0.000 0.783 124 L CB -0.404 41.640 42.059 -0.025 0.000 0.919 124 L HN 0.364 nan 8.230 nan 0.000 0.442 125 Q N 0.442 120.185 119.800 -0.095 0.000 1.922 125 Q HA -0.010 4.330 4.340 0.001 0.000 0.201 125 Q C 0.648 176.615 176.000 -0.056 0.000 0.979 125 Q CA 0.618 56.398 55.803 -0.038 0.000 0.841 125 Q CB -0.167 28.522 28.738 -0.082 0.000 0.903 125 Q HN 0.367 nan 8.270 nan 0.000 0.431 126 L N 1.953 122.921 121.223 -0.424 0.000 2.513 126 L HA 0.031 4.371 4.340 0.001 0.000 0.272 126 L C 0.903 177.744 176.870 -0.050 0.000 1.187 126 L CA 0.088 54.721 54.840 -0.345 0.000 0.895 126 L CB 0.090 41.851 42.059 -0.497 0.000 1.147 126 L HN 0.208 nan 8.230 nan 0.000 0.483 127 R N 1.912 122.533 120.500 0.201 0.000 1.805 127 R HA 0.093 4.433 4.340 0.001 0.000 0.126 127 R C 0.687 177.133 176.300 0.243 0.000 2.041 127 R CA -0.004 56.183 56.100 0.145 0.000 1.762 127 R CB -0.172 30.158 30.300 0.050 0.000 1.390 127 R HN 0.805 nan 8.270 nan 0.000 0.488 128 D N 0.263 120.865 120.400 0.336 0.000 2.323 128 D HA -0.023 4.617 4.640 0.001 0.000 0.239 128 D C 0.338 176.946 176.300 0.515 0.000 1.129 128 D CA 0.219 54.446 54.000 0.378 0.000 0.865 128 D CB -0.278 40.690 40.800 0.280 0.000 0.913 128 D HN 0.081 nan 8.370 nan 0.000 0.517 129 N N 0.085 119.102 118.700 0.528 0.000 2.398 129 N HA 0.238 4.978 4.740 0.001 0.000 0.188 129 N C 0.022 175.829 175.510 0.494 0.000 1.122 129 N CA 0.310 53.695 53.050 0.559 0.000 0.866 129 N CB 0.619 39.387 38.487 0.468 0.000 0.970 129 N HN 0.404 nan 8.380 nan 0.000 0.462 130 A N -0.313 122.629 122.820 0.203 0.000 2.530 130 A HA 0.600 4.921 4.320 0.001 0.000 0.288 130 A C -0.758 176.692 177.584 -0.223 0.000 1.172 130 A CA -0.676 51.209 52.037 -0.253 0.000 0.733 130 A CB 1.709 20.479 19.000 -0.383 0.000 1.320 130 A HN -0.037 nan 8.150 nan 0.000 0.419 131 K N 0.743 120.926 120.400 -0.361 0.000 2.159 131 K HA 0.336 4.656 4.320 0.001 0.000 0.266 131 K C -0.686 175.878 176.600 -0.059 0.000 0.975 131 K CA -0.235 55.962 56.287 -0.150 0.000 0.865 131 K CB 1.547 33.931 32.500 -0.193 0.000 1.087 131 K HN 0.699 nan 8.250 nan 0.000 0.446 132 E N 3.273 123.455 120.200 -0.030 0.000 2.029 132 E HA -0.017 4.334 4.350 0.001 0.000 0.276 132 E C 0.452 176.968 176.600 -0.139 0.000 1.163 132 E CA -0.236 56.074 56.400 -0.149 0.000 0.909 132 E CB 0.450 30.097 29.700 -0.088 0.000 1.046 132 E HN 0.346 nan 8.360 nan 0.000 0.406 133 L N 3.211 124.329 121.223 -0.175 0.000 2.291 133 L HA 0.093 4.433 4.340 0.001 0.000 0.214 133 L C 1.549 178.365 176.870 -0.090 0.000 1.120 133 L CA 1.684 56.462 54.840 -0.103 0.000 0.799 133 L CB -0.349 41.660 42.059 -0.083 0.000 0.925 133 L HN 0.887 nan 8.230 nan 0.000 0.446 134 G N -0.012 108.708 108.800 -0.133 0.000 2.136 134 G HA2 -0.305 3.655 3.960 0.001 0.000 0.242 134 G HA3 -0.305 3.655 3.960 0.001 0.000 0.242 134 G C 0.485 175.347 174.900 -0.063 0.000 0.989 134 G CA 0.521 45.541 45.100 -0.133 0.000 0.682 134 G HN 0.507 nan 8.290 nan 0.000 0.522 135 N N -0.484 118.216 118.700 -0.000 0.000 2.299 135 N HA 0.434 5.174 4.740 0.001 0.000 0.246 135 N C 1.359 176.978 175.510 0.181 0.000 1.254 135 N CA 0.523 53.630 53.050 0.097 0.000 0.879 135 N CB 0.219 38.740 38.487 0.057 0.000 1.214 135 N HN 1.516 nan 8.380 nan 0.000 0.510 136 G N -0.419 108.513 108.800 0.220 0.000 2.194 136 G HA2 -0.235 3.726 3.960 0.001 0.000 0.236 136 G HA3 -0.235 3.726 3.960 0.001 0.000 0.236 136 G C -0.266 174.799 174.900 0.275 0.000 0.987 136 G CA 0.103 45.377 45.100 0.291 0.000 0.635 136 G HN 0.602 nan 8.290 nan 0.000 0.520 137 C N 1.421 120.782 119.300 0.102 0.000 2.369 137 C HA 0.829 5.289 4.460 0.001 0.000 0.322 137 C C 0.098 175.030 174.990 -0.097 0.000 1.258 137 C CA -1.306 57.776 59.018 0.106 0.000 1.487 137 C CB -0.333 27.486 27.740 0.131 0.000 2.165 137 C HN 0.271 nan 8.230 nan 0.000 0.483 138 F N 3.009 122.946 119.950 -0.021 0.000 2.380 138 F HA 0.607 5.135 4.527 0.001 0.000 0.321 138 F C 0.417 176.008 175.800 -0.347 0.000 1.103 138 F CA -0.280 57.589 58.000 -0.218 0.000 1.067 138 F CB 0.895 39.672 39.000 -0.372 0.000 1.265 138 F HN 0.615 nan 8.300 nan 0.000 0.517 139 E N 1.290 121.337 120.200 -0.255 0.000 2.291 139 E HA 0.382 4.733 4.350 0.001 0.000 0.276 139 E C -1.943 174.359 176.600 -0.496 0.000 0.896 139 E CA -0.597 55.593 56.400 -0.349 0.000 0.774 139 E CB 1.031 30.627 29.700 -0.173 0.000 1.227 139 E HN 0.406 nan 8.360 nan 0.000 0.413 140 F N 3.432 123.228 119.950 -0.256 0.000 2.412 140 F HA 0.240 4.767 4.527 0.001 0.000 0.348 140 F C 0.913 176.510 175.800 -0.338 0.000 1.102 140 F CA -0.273 57.506 58.000 -0.370 0.000 1.196 140 F CB 0.562 39.260 39.000 -0.504 0.000 1.144 140 F HN 0.612 nan 8.300 nan 0.000 0.541 141 Y N 0.687 121.076 120.300 0.150 0.000 2.092 141 Y HA -0.164 4.386 4.550 0.001 0.000 0.282 141 Y C 1.767 177.735 175.900 0.113 0.000 1.126 141 Y CA 0.882 59.060 58.100 0.131 0.000 1.111 141 Y CB -0.556 38.000 38.460 0.160 0.000 0.987 141 Y HN 0.468 nan 8.280 nan 0.000 0.489 142 H N 2.083 121.314 119.070 0.269 0.000 2.871 142 H HA 0.131 4.687 4.556 0.001 0.000 0.355 142 H C -0.493 174.854 175.328 0.031 0.000 1.092 142 H CA -0.245 55.881 56.048 0.130 0.000 1.420 142 H CB 0.381 30.209 29.762 0.110 0.000 1.400 142 H HN 0.181 nan 8.280 nan 0.000 0.604 143 K N 1.931 122.326 120.400 -0.009 0.000 2.401 143 K HA 0.151 4.472 4.320 0.001 0.000 0.278 143 K C -0.495 175.948 176.600 -0.262 0.000 1.018 143 K CA -0.152 56.068 56.287 -0.111 0.000 0.981 143 K CB 0.632 33.126 32.500 -0.010 0.000 0.933 143 K HN 0.574 nan 8.250 nan 0.000 0.477 144 c N 4.880 123.228 118.600 -0.419 0.000 2.386 144 c HA 0.194 4.764 4.570 0.001 0.000 0.318 144 c C -0.243 173.663 174.090 -0.307 0.000 1.128 144 c CA -0.887 55.102 56.329 -0.565 0.000 1.438 144 c CB -0.822 40.865 42.510 -1.371 0.000 1.987 144 c HN 0.940 nan 8.230 nan 0.000 0.426 145 D N 3.108 123.400 120.400 -0.180 0.000 2.414 145 D HA 0.101 4.742 4.640 0.001 0.000 0.251 145 D C 0.898 177.109 176.300 -0.150 0.000 1.252 145 D CA -0.233 53.697 54.000 -0.118 0.000 0.999 145 D CB 0.401 41.167 40.800 -0.055 0.000 1.093 145 D HN 0.627 nan 8.370 nan 0.000 0.515 146 N N -0.904 117.726 118.700 -0.117 0.000 2.289 146 N HA -0.170 4.570 4.740 0.001 0.000 0.184 146 N C 1.375 176.813 175.510 -0.120 0.000 1.016 146 N CA 0.842 53.807 53.050 -0.142 0.000 0.872 146 N CB 0.053 38.496 38.487 -0.073 0.000 0.973 146 N HN 0.585 nan 8.380 nan 0.000 0.433 147 E N 0.603 120.756 120.200 -0.078 0.000 2.028 147 E HA -0.165 4.186 4.350 0.001 0.000 0.190 147 E C 2.143 178.711 176.600 -0.055 0.000 0.984 147 E CA 0.700 57.069 56.400 -0.052 0.000 0.800 147 E CB -0.161 29.523 29.700 -0.027 0.000 0.758 147 E HN 0.355 nan 8.360 nan 0.000 0.448 148 c N 0.984 119.551 118.600 -0.055 0.000 2.385 148 c HA -0.233 4.337 4.570 0.001 0.000 0.275 148 c C 2.608 176.633 174.090 -0.109 0.000 1.199 148 c CA 1.238 57.526 56.329 -0.068 0.000 1.782 148 c CB -0.889 41.527 42.510 -0.157 0.000 2.068 148 c HN 0.509 nan 8.230 nan 0.000 0.471 149 M N 0.251 119.740 119.600 -0.185 0.000 2.067 149 M HA -0.097 4.383 4.480 0.001 0.000 0.260 149 M C 2.215 178.411 176.300 -0.174 0.000 1.069 149 M CA 1.678 56.842 55.300 -0.228 0.000 1.117 149 M CB -1.721 30.633 32.600 -0.410 0.000 1.334 149 M HN 0.469 nan 8.290 nan 0.000 0.407 150 E N 0.796 120.914 120.200 -0.137 0.000 2.114 150 E HA -0.194 4.156 4.350 0.001 0.000 0.199 150 E C 2.083 178.644 176.600 -0.065 0.000 1.008 150 E CA 2.017 58.364 56.400 -0.090 0.000 0.810 150 E CB -0.295 29.375 29.700 -0.050 0.000 0.739 150 E HN 0.606 nan 8.360 nan 0.000 0.456 151 S N 0.135 115.817 115.700 -0.030 0.000 2.353 151 S HA -0.147 4.324 4.470 0.001 0.000 0.222 151 S C 2.266 176.886 174.600 0.034 0.000 1.035 151 S CA 1.788 60.003 58.200 0.025 0.000 1.025 151 S CB -0.701 62.541 63.200 0.070 0.000 0.902 151 S HN 0.093 nan 8.310 nan 0.000 0.440 152 V N 1.920 121.843 119.914 0.015 0.000 2.407 152 V HA -0.094 4.026 4.120 0.001 0.000 0.248 152 V C 2.961 178.934 176.094 -0.202 0.000 1.055 152 V CA 2.174 64.439 62.300 -0.059 0.000 1.049 152 V CB -0.920 30.842 31.823 -0.102 0.000 0.662 152 V HN 0.450 nan 8.190 nan 0.000 0.455 153 R N 1.341 121.657 120.500 -0.306 0.000 2.070 153 R HA -0.142 4.199 4.340 0.001 0.000 0.232 153 R C 2.194 178.387 176.300 -0.180 0.000 1.138 153 R CA 2.043 57.831 56.100 -0.520 0.000 0.936 153 R CB -0.472 29.587 30.300 -0.402 0.000 0.839 153 R HN 0.814 nan 8.270 nan 0.000 0.429 154 N N -0.985 117.675 118.700 -0.066 0.000 2.467 154 N HA -0.011 4.729 4.740 0.001 0.000 0.184 154 N C 0.352 175.881 175.510 0.032 0.000 1.106 154 N CA 0.919 53.978 53.050 0.014 0.000 0.892 154 N CB 0.677 39.176 38.487 0.020 0.000 0.969 154 N HN 0.384 nan 8.380 nan 0.000 0.454 155 G N 0.634 109.447 108.800 0.022 0.000 2.140 155 G HA2 -0.231 3.729 3.960 0.001 0.000 0.211 155 G HA3 -0.231 3.729 3.960 0.001 0.000 0.211 155 G C 0.276 175.216 174.900 0.066 0.000 1.013 155 G CA 0.415 45.544 45.100 0.047 0.000 0.705 155 G HN 0.621 nan 8.290 nan 0.000 0.508 156 T N -2.532 112.066 114.554 0.073 0.000 3.448 156 T HA 0.493 4.843 4.350 0.001 0.000 0.271 156 T C 0.264 175.029 174.700 0.108 0.000 1.002 156 T CA -0.418 61.727 62.100 0.076 0.000 0.995 156 T CB 0.135 69.029 68.868 0.042 0.000 1.153 156 T HN 0.827 nan 8.240 nan 0.000 0.510 157 Y N 3.110 123.421 120.300 0.018 0.000 2.578 157 Y HA 0.351 4.901 4.550 0.001 0.000 0.339 157 Y C -0.076 175.874 175.900 0.083 0.000 1.231 157 Y CA -0.122 58.006 58.100 0.046 0.000 1.461 157 Y CB 0.690 39.171 38.460 0.035 0.000 1.323 157 Y HN 0.494 nan 8.280 nan 0.000 0.590 158 D N 5.157 125.294 120.400 -0.438 0.000 2.440 158 D HA 0.021 4.662 4.640 0.001 0.000 0.252 158 D C 0.398 176.473 176.300 -0.376 0.000 1.180 158 D CA -0.608 53.236 54.000 -0.261 0.000 0.894 158 D CB -0.060 40.670 40.800 -0.117 0.000 1.111 158 D HN 0.803 nan 8.370 nan 0.000 0.544 159 Y N 3.908 124.107 120.300 -0.169 0.000 2.065 159 Y HA -0.312 4.238 4.550 0.001 0.000 0.251 159 Y C -0.893 174.992 175.900 -0.025 0.000 1.258 159 Y CA 3.113 61.267 58.100 0.090 0.000 1.070 159 Y CB -1.314 37.255 38.460 0.181 0.000 0.880 159 Y HN 0.344 nan 8.280 nan 0.000 0.509 160 P HA -0.151 nan 4.420 nan 0.000 0.226 160 P C 1.082 178.260 177.300 -0.203 0.000 1.153 160 P CA 1.881 64.966 63.100 -0.024 0.000 0.777 160 P CB -0.200 31.525 31.700 0.042 0.000 0.794 161 Q N -1.254 118.349 119.800 -0.328 0.000 2.167 161 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 161 Q C 0.707 176.299 176.000 -0.680 0.000 0.970 161 Q CA 1.373 56.839 55.803 -0.562 0.000 0.855 161 Q CB -0.176 28.062 28.738 -0.833 0.000 0.911 161 Q HN 0.311 nan 8.270 nan 0.000 0.438 162 Y N -1.275 118.769 120.300 -0.427 0.000 2.557 162 Y HA 0.167 4.718 4.550 0.001 0.000 0.247 162 Y C 2.145 177.815 175.900 -0.384 0.000 1.164 162 Y CA 0.150 57.965 58.100 -0.475 0.000 1.218 162 Y CB 0.363 38.241 38.460 -0.969 0.000 1.210 162 Y HN 0.163 nan 8.280 nan 0.000 0.529 163 S N 0.614 116.144 115.700 -0.285 0.000 2.354 163 S HA -0.275 4.195 4.470 0.001 0.000 0.219 163 S C 1.762 176.305 174.600 -0.095 0.000 1.035 163 S CA 1.794 59.836 58.200 -0.265 0.000 1.037 163 S CB -0.570 62.484 63.200 -0.244 0.000 0.956 163 S HN 0.453 nan 8.310 nan 0.000 0.428 164 E N 2.009 122.164 120.200 -0.075 0.000 2.086 164 E HA -0.234 4.116 4.350 0.001 0.000 0.205 164 E C 1.942 178.538 176.600 -0.006 0.000 1.027 164 E CA 1.812 58.191 56.400 -0.036 0.000 0.830 164 E CB -0.940 28.736 29.700 -0.041 0.000 0.751 164 E HN 0.826 nan 8.360 nan 0.000 0.456 165 E N 0.367 120.571 120.200 0.007 0.000 2.085 165 E HA -0.239 4.112 4.350 0.001 0.000 0.194 165 E C 1.995 178.664 176.600 0.114 0.000 0.994 165 E CA 1.368 57.810 56.400 0.070 0.000 0.801 165 E CB -0.202 29.570 29.700 0.119 0.000 0.743 165 E HN 0.352 nan 8.360 nan 0.000 0.453 166 A N 1.292 124.185 122.820 0.121 0.000 1.854 166 A HA -0.152 4.168 4.320 0.001 0.000 0.214 166 A C 1.966 179.566 177.584 0.028 0.000 1.192 166 A CA 1.529 53.669 52.037 0.173 0.000 0.611 166 A CB -0.396 18.729 19.000 0.208 0.000 0.832 166 A HN 0.240 nan 8.150 nan 0.000 0.442 167 R N -0.364 120.131 120.500 -0.009 0.000 2.346 167 R HA 0.354 4.694 4.340 0.001 0.000 0.225 167 R C 0.671 176.953 176.300 -0.031 0.000 0.987 167 R CA 0.382 56.455 56.100 -0.046 0.000 1.106 167 R CB -0.880 29.407 30.300 -0.022 0.000 1.090 167 R HN 0.338 nan 8.270 nan 0.000 0.502 168 L N -0.054 121.165 121.223 -0.007 0.000 2.221 168 L HA 0.175 4.516 4.340 0.001 0.000 0.202 168 L C 2.062 178.928 176.870 -0.007 0.000 1.074 168 L CA 1.400 56.239 54.840 -0.001 0.000 0.795 168 L CB -0.433 41.636 42.059 0.017 0.000 0.960 168 L HN 0.061 nan 8.230 nan 0.000 0.458 169 K N 0.131 120.536 120.400 0.008 0.000 2.002 169 K HA -0.107 4.214 4.320 0.001 0.000 0.209 169 K C 2.283 178.826 176.600 -0.094 0.000 1.048 169 K CA 1.356 57.653 56.287 0.015 0.000 0.930 169 K CB -0.110 32.469 32.500 0.132 0.000 0.714 169 K HN 0.174 nan 8.250 nan 0.000 0.438 170 R N 0.634 120.966 120.500 -0.280 0.000 2.096 170 R HA -0.159 4.181 4.340 0.001 0.000 0.240 170 R C 2.335 178.543 176.300 -0.153 0.000 1.139 170 R CA 1.740 57.621 56.100 -0.365 0.000 0.952 170 R CB -0.274 29.777 30.300 -0.414 0.000 0.854 170 R HN 0.391 nan 8.270 nan 0.000 0.436 171 E N 0.624 120.766 120.200 -0.097 0.000 2.097 171 E HA -0.258 4.092 4.350 0.001 0.000 0.196 171 E C 1.638 178.221 176.600 -0.030 0.000 1.000 171 E CA 1.960 58.332 56.400 -0.047 0.000 0.804 171 E CB 0.162 29.845 29.700 -0.028 0.000 0.740 171 E HN 0.426 nan 8.360 nan 0.000 0.454 172 E N 0.308 120.494 120.200 -0.023 0.000 2.364 172 E HA -0.079 4.272 4.350 0.001 0.000 0.196 172 E C 1.940 178.543 176.600 0.004 0.000 0.990 172 E CA 0.717 57.115 56.400 -0.004 0.000 0.886 172 E CB -0.647 29.057 29.700 0.007 0.000 0.866 172 E HN 0.439 nan 8.360 nan 0.000 0.493 173 I N -0.732 119.840 120.570 0.003 0.000 2.454 173 I HA -0.010 4.160 4.170 0.001 0.000 0.254 173 I C 1.515 177.640 176.117 0.014 0.000 1.156 173 I CA 1.190 62.504 61.300 0.022 0.000 1.433 173 I CB -0.587 37.441 38.000 0.046 0.000 1.082 173 I HN -0.068 nan 8.210 nan 0.000 0.432 174 S N 1.251 116.950 115.700 -0.001 0.000 2.701 174 S HA 0.300 4.770 4.470 0.001 0.000 0.220 174 S C 1.574 176.176 174.600 0.003 0.000 0.954 174 S CA 0.493 58.693 58.200 0.000 0.000 0.936 174 S CB -1.037 62.157 63.200 -0.009 0.000 0.777 174 S HN 0.899 nan 8.310 nan 0.000 0.518 175 G N 1.278 110.081 108.800 0.006 0.000 2.449 175 G HA2 -0.284 3.677 3.960 0.001 0.000 0.304 175 G HA3 -0.284 3.677 3.960 0.001 0.000 0.304 175 G C 0.762 175.665 174.900 0.004 0.000 0.962 175 G CA 0.627 45.732 45.100 0.007 0.000 0.943 175 G HN 0.443 nan 8.290 nan 0.000 0.514 176 V N -0.057 119.857 119.914 0.002 0.000 2.283 176 V HA -0.119 4.002 4.120 0.001 0.000 0.243 176 V C 2.822 178.918 176.094 0.002 0.000 1.039 176 V CA 2.422 64.723 62.300 0.001 0.000 1.016 176 V CB -0.477 31.345 31.823 -0.002 0.000 0.650 176 V HN 0.606 nan 8.190 nan 0.000 0.449 177 R N 0.660 121.161 120.500 0.002 0.000 2.154 177 R HA -0.164 4.177 4.340 0.001 0.000 0.248 177 R C 1.509 177.812 176.300 0.004 0.000 1.155 177 R CA 1.616 57.718 56.100 0.003 0.000 0.979 177 R CB -0.319 29.983 30.300 0.004 0.000 0.869 177 R HN 0.518 nan 8.270 nan 0.000 0.452 178 S N 0.793 116.496 115.700 0.005 0.000 3.305 178 S HA 0.079 4.550 4.470 0.001 0.000 0.248 178 S C -0.090 174.513 174.600 0.005 0.000 1.288 178 S CA 0.312 58.516 58.200 0.006 0.000 1.249 178 S CB -0.187 63.017 63.200 0.007 0.000 1.116 178 S HN 0.233 nan 8.310 nan 0.000 0.465 179 L N 1.036 122.261 121.223 0.004 0.000 2.574 179 L HA 0.361 4.701 4.340 0.001 0.000 0.258 179 L C -0.484 176.388 176.870 0.004 0.000 1.520 179 L CA -0.206 54.637 54.840 0.004 0.000 0.775 179 L CB 0.701 42.762 42.059 0.004 0.000 1.028 179 L HN 0.127 nan 8.230 nan 0.000 0.516 180 V N 0.000 119.916 119.914 0.004 0.000 2.409 180 V HA 0.000 4.120 4.120 0.001 0.000 0.244 180 V CA 0.000 62.302 62.300 0.004 0.000 1.235 180 V CB 0.000 31.825 31.823 0.004 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556