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 1qvt_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK CKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.514 175.510 0.007 0.000 1.280 2 N CA 0.000 53.052 53.050 0.003 0.000 0.885 2 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 3 L N 0.290 121.509 121.223 -0.007 0.000 4.747 3 L HA 0.209 4.549 4.340 -0.000 0.000 0.474 3 L C 0.543 177.397 176.870 -0.028 0.000 0.968 3 L CA 0.352 55.197 54.840 0.010 0.000 1.822 3 L CB -0.193 41.891 42.059 0.042 0.000 1.767 3 L HN 0.658 nan 8.230 nan 0.000 0.617 4 K N -0.009 120.317 120.400 -0.124 0.000 2.354 4 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 4 K C 0.457 177.040 176.600 -0.027 0.000 1.045 4 K CA 0.643 56.763 56.287 -0.278 0.000 1.026 4 K CB 0.702 32.814 32.500 -0.646 0.000 0.866 4 K HN 0.244 nan 8.250 nan 0.000 0.530 5 D N 0.261 120.655 120.400 -0.011 0.000 2.392 5 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 5 D C 1.526 177.840 176.300 0.023 0.000 1.046 5 D CA 0.284 54.299 54.000 0.025 0.000 0.865 5 D CB 0.530 41.337 40.800 0.011 0.000 0.969 5 D HN 0.033 nan 8.370 nan 0.000 0.509 6 K N 1.479 121.890 120.400 0.019 0.000 2.057 6 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 6 K C 1.865 178.478 176.600 0.020 0.000 1.050 6 K CA 0.847 57.145 56.287 0.018 0.000 0.935 6 K CB -0.216 32.297 32.500 0.023 0.000 0.715 6 K HN -0.072 nan 8.250 nan 0.000 0.439 7 I N 0.996 121.596 120.570 0.051 0.000 2.113 7 I HA -0.237 3.933 4.170 -0.000 0.000 0.238 7 I C 2.280 178.373 176.117 -0.040 0.000 1.070 7 I CA 1.288 62.620 61.300 0.054 0.000 1.332 7 I CB -1.123 37.009 38.000 0.220 0.000 1.044 7 I HN 0.186 nan 8.210 nan 0.000 0.402 8 L N 0.503 121.706 121.223 -0.035 0.000 2.043 8 L HA -0.186 4.153 4.340 -0.000 0.000 0.212 8 L C 2.639 179.469 176.870 -0.066 0.000 1.075 8 L CA 1.713 56.487 54.840 -0.109 0.000 0.752 8 L CB -1.094 40.943 42.059 -0.036 0.000 0.891 8 L HN 0.326 nan 8.230 nan 0.000 0.432 9 G N -0.724 108.060 108.800 -0.027 0.000 2.434 9 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 9 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 9 G C 1.562 176.437 174.900 -0.041 0.000 1.202 9 G CA 0.797 45.886 45.100 -0.019 0.000 0.788 9 G HN 0.165 nan 8.290 nan 0.000 0.539 10 V N 1.734 121.620 119.914 -0.046 0.000 2.380 10 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 10 V C 3.300 179.320 176.094 -0.123 0.000 1.063 10 V CA 2.122 64.383 62.300 -0.064 0.000 1.055 10 V CB -0.820 30.973 31.823 -0.050 0.000 0.657 10 V HN 0.496 nan 8.190 nan 0.000 0.455 11 A N -0.229 122.494 122.820 -0.162 0.000 1.897 11 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 11 A C 2.358 179.763 177.584 -0.297 0.000 1.181 11 A CA 1.919 53.767 52.037 -0.316 0.000 0.620 11 A CB -0.451 18.372 19.000 -0.295 0.000 0.821 11 A HN 0.534 nan 8.150 nan 0.000 0.443 12 K N -0.437 119.909 120.400 -0.090 0.000 2.057 12 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 12 K C 1.909 178.523 176.600 0.024 0.000 1.049 12 K CA 1.791 58.100 56.287 0.037 0.000 0.931 12 K CB -0.127 32.386 32.500 0.021 0.000 0.714 12 K HN 0.301 nan 8.250 nan 0.000 0.440 13 E N 1.024 121.205 120.200 -0.032 0.000 2.110 13 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 13 E C 1.909 178.490 176.600 -0.032 0.000 0.988 13 E CA 1.067 57.452 56.400 -0.025 0.000 0.804 13 E CB -0.125 29.555 29.700 -0.034 0.000 0.745 13 E HN 0.377 nan 8.360 nan 0.000 0.458 14 L N -0.989 120.172 121.223 -0.102 0.000 2.072 14 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 14 L C 2.227 179.089 176.870 -0.014 0.000 1.079 14 L CA 0.804 55.571 54.840 -0.122 0.000 0.752 14 L CB -0.388 41.520 42.059 -0.252 0.000 0.906 14 L HN 0.167 nan 8.230 nan 0.000 0.436 15 F N -0.087 119.900 119.950 0.061 0.000 2.216 15 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 15 F C 2.353 178.191 175.800 0.064 0.000 1.085 15 F CA 0.775 58.845 58.000 0.117 0.000 1.326 15 F CB -0.041 39.114 39.000 0.258 0.000 1.027 15 F HN 0.008 nan 8.300 nan 0.000 0.497 16 I N -0.114 120.578 120.570 0.204 0.000 2.500 16 I HA -0.227 3.942 4.170 -0.000 0.000 0.252 16 I C 2.405 178.542 176.117 0.032 0.000 1.142 16 I CA 1.040 62.383 61.300 0.072 0.000 1.451 16 I CB -0.251 37.763 38.000 0.023 0.000 1.093 16 I HN 0.042 nan 8.210 nan 0.000 0.430 17 K N 0.864 121.289 120.400 0.042 0.000 2.098 17 K HA -0.060 4.259 4.320 -0.000 0.000 0.203 17 K C 1.296 177.913 176.600 0.029 0.000 1.051 17 K CA 1.218 57.517 56.287 0.021 0.000 0.957 17 K CB 0.224 32.728 32.500 0.007 0.000 0.738 17 K HN 0.280 nan 8.250 nan 0.000 0.447 18 N N -0.337 118.395 118.700 0.055 0.000 2.210 18 N HA 0.126 4.866 4.740 -0.000 0.000 0.203 18 N C 0.370 175.932 175.510 0.086 0.000 1.175 18 N CA 0.776 53.859 53.050 0.055 0.000 0.894 18 N CB 1.436 39.946 38.487 0.039 0.000 1.041 18 N HN 0.339 nan 8.380 nan 0.000 0.506 19 G N 0.794 109.684 108.800 0.150 0.000 2.655 19 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.680 19 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.680 19 G C -0.081 174.987 174.900 0.281 0.000 1.302 19 G CA -0.136 45.061 45.100 0.162 0.000 0.872 19 G HN 0.094 nan 8.290 nan 0.000 0.540 20 Y N 1.316 121.616 120.300 -0.000 0.000 2.117 20 Y HA -0.025 4.525 4.550 -0.000 0.000 0.277 20 Y C 2.763 178.694 175.900 0.052 0.000 1.104 20 Y CA 2.625 60.648 58.100 -0.129 0.000 1.089 20 Y CB -0.647 37.524 38.460 -0.481 0.000 0.999 20 Y HN 0.608 nan 8.280 nan 0.000 0.480 21 N N 0.327 119.009 118.700 -0.031 0.000 2.586 21 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 21 N C 1.007 176.464 175.510 -0.088 0.000 1.085 21 N CA 1.003 53.983 53.050 -0.118 0.000 0.921 21 N CB -0.231 38.257 38.487 0.001 0.000 0.954 21 N HN 0.446 nan 8.380 nan 0.000 0.448 22 A N -0.903 121.900 122.820 -0.029 0.000 2.431 22 A HA 0.209 4.529 4.320 -0.000 0.000 0.239 22 A C 0.438 178.017 177.584 -0.009 0.000 1.230 22 A CA -0.089 51.942 52.037 -0.010 0.000 0.928 22 A CB 0.434 19.443 19.000 0.015 0.000 1.006 22 A HN 0.083 nan 8.150 nan 0.000 0.520 23 T N 2.075 116.631 114.554 0.003 0.000 2.788 23 T HA 0.469 4.818 4.350 -0.000 0.000 0.296 23 T C 0.044 174.706 174.700 -0.064 0.000 1.009 23 T CA -0.111 61.970 62.100 -0.032 0.000 0.949 23 T CB 1.049 69.878 68.868 -0.064 0.000 0.946 23 T HN 0.407 nan 8.240 nan 0.000 0.453 24 T N -0.505 114.011 114.554 -0.063 0.000 2.928 24 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 24 T C 1.846 176.530 174.700 -0.027 0.000 1.008 24 T CA -0.501 61.576 62.100 -0.038 0.000 1.057 24 T CB 1.257 70.115 68.868 -0.017 0.000 1.018 24 T HN 0.553 nan 8.240 nan 0.000 0.493 25 T N -0.685 113.882 114.554 0.022 0.000 2.897 25 T HA -0.042 4.308 4.350 -0.000 0.000 0.271 25 T C 2.147 176.876 174.700 0.048 0.000 1.084 25 T CA 1.326 63.459 62.100 0.055 0.000 1.123 25 T CB -1.120 67.829 68.868 0.135 0.000 0.865 25 T HN 0.815 nan 8.240 nan 0.000 0.496 26 G N 0.880 109.701 108.800 0.035 0.000 2.404 26 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 26 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 26 G C 1.433 176.337 174.900 0.007 0.000 1.174 26 G CA 0.736 45.853 45.100 0.028 0.000 0.780 26 G HN 0.636 nan 8.290 nan 0.000 0.537 27 E N -0.134 120.057 120.200 -0.016 0.000 2.204 27 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 27 E C 2.433 179.006 176.600 -0.045 0.000 0.989 27 E CA 0.249 56.631 56.400 -0.031 0.000 0.824 27 E CB -0.019 29.653 29.700 -0.046 0.000 0.756 27 E HN 0.314 nan 8.360 nan 0.000 0.477 28 I N 0.696 121.231 120.570 -0.059 0.000 2.090 28 I HA -0.231 3.939 4.170 -0.000 0.000 0.236 28 I C 2.467 178.574 176.117 -0.016 0.000 1.064 28 I CA 0.793 62.049 61.300 -0.074 0.000 1.324 28 I CB -1.298 36.651 38.000 -0.085 0.000 1.044 28 I HN 0.075 nan 8.210 nan 0.000 0.399 29 V N 2.333 122.261 119.914 0.024 0.000 2.214 29 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 29 V C 2.623 178.739 176.094 0.036 0.000 1.051 29 V CA 2.688 65.020 62.300 0.054 0.000 1.003 29 V CB -1.012 30.858 31.823 0.078 0.000 0.635 29 V HN 0.543 nan 8.190 nan 0.000 0.447 30 K N -0.231 120.184 120.400 0.025 0.000 2.360 30 K HA -0.191 4.129 4.320 -0.000 0.000 0.201 30 K C 1.900 178.506 176.600 0.010 0.000 1.046 30 K CA 1.624 57.922 56.287 0.018 0.000 0.940 30 K CB -0.267 32.241 32.500 0.013 0.000 0.748 30 K HN 0.330 nan 8.250 nan 0.000 0.465 31 L N 1.486 122.710 121.223 0.001 0.000 2.249 31 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 31 L C 1.658 178.528 176.870 -0.001 0.000 1.090 31 L CA 1.475 56.310 54.840 -0.007 0.000 0.802 31 L CB 0.084 42.129 42.059 -0.024 0.000 0.947 31 L HN 0.416 nan 8.230 nan 0.000 0.453 32 S N -1.837 113.867 115.700 0.007 0.000 2.582 32 S HA 0.159 4.628 4.470 -0.000 0.000 0.234 32 S C 0.265 174.884 174.600 0.032 0.000 0.961 32 S CA -0.511 57.699 58.200 0.017 0.000 0.953 32 S CB -0.523 62.689 63.200 0.021 0.000 0.800 32 S HN 0.381 nan 8.310 nan 0.000 0.471 33 E N 0.929 121.146 120.200 0.029 0.000 2.272 33 E HA -0.189 4.160 4.350 -0.000 0.000 0.160 33 E C -0.092 176.538 176.600 0.050 0.000 1.627 33 E CA 0.639 57.060 56.400 0.035 0.000 0.641 33 E CB -1.352 28.364 29.700 0.027 0.000 1.060 33 E HN 0.563 nan 8.360 nan 0.000 0.324 34 S N -0.005 115.733 115.700 0.063 0.000 3.341 34 S HA 0.756 5.226 4.470 -0.000 0.000 0.326 34 S C -1.292 173.359 174.600 0.085 0.000 1.178 34 S CA 0.111 58.364 58.200 0.088 0.000 1.002 34 S CB 1.932 65.206 63.200 0.123 0.000 1.385 34 S HN 0.510 nan 8.310 nan 0.000 0.710 35 S N 0.101 115.866 115.700 0.109 0.000 2.556 35 S HA 0.457 4.927 4.470 -0.000 0.000 0.271 35 S C 0.282 174.960 174.600 0.130 0.000 1.135 35 S CA -0.554 57.701 58.200 0.092 0.000 0.858 35 S CB 1.558 64.796 63.200 0.063 0.000 1.114 35 S HN 0.856 nan 8.310 nan 0.000 0.468 36 K N 1.268 121.736 120.400 0.113 0.000 2.160 36 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 36 K C 1.851 178.562 176.600 0.185 0.000 1.047 36 K CA 2.024 58.413 56.287 0.169 0.000 0.930 36 K CB -1.097 31.454 32.500 0.085 0.000 0.720 36 K HN 0.823 nan 8.250 nan 0.000 0.450 37 G N 0.794 109.641 108.800 0.077 0.000 2.418 37 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 37 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 37 G C 1.363 176.363 174.900 0.167 0.000 1.158 37 G CA 0.992 46.128 45.100 0.060 0.000 0.771 37 G HN 0.404 nan 8.290 nan 0.000 0.545 38 N N 0.198 119.010 118.700 0.187 0.000 2.142 38 N HA -0.021 4.719 4.740 -0.000 0.000 0.186 38 N C 2.117 177.818 175.510 0.318 0.000 1.023 38 N CA 1.031 54.238 53.050 0.262 0.000 0.852 38 N CB -0.299 38.350 38.487 0.270 0.000 0.998 38 N HN 0.341 nan 8.380 nan 0.000 0.424 39 L N -0.987 120.449 121.223 0.354 0.000 2.056 39 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 39 L C 1.566 178.672 176.870 0.393 0.000 1.078 39 L CA 1.163 56.264 54.840 0.436 0.000 0.749 39 L CB -0.366 41.935 42.059 0.403 0.000 0.901 39 L HN 0.203 nan 8.230 nan 0.000 0.433 40 Y N -1.573 118.842 120.300 0.191 0.000 2.421 40 Y HA -0.287 4.262 4.550 -0.000 0.000 0.292 40 Y C 2.264 178.243 175.900 0.131 0.000 1.136 40 Y CA 1.548 59.741 58.100 0.154 0.000 1.255 40 Y CB -0.356 38.171 38.460 0.111 0.000 0.991 40 Y HN 0.328 nan 8.280 nan 0.000 0.552 41 Y N -0.276 120.060 120.300 0.060 0.000 2.153 41 Y HA -0.200 4.350 4.550 -0.000 0.000 0.289 41 Y C 2.346 178.063 175.900 -0.306 0.000 1.127 41 Y CA 1.830 59.835 58.100 -0.158 0.000 1.131 41 Y CB -0.759 37.522 38.460 -0.298 0.000 0.995 41 Y HN 0.151 nan 8.280 nan 0.000 0.505 42 H N -1.615 117.206 119.070 -0.414 0.000 2.415 42 H HA 0.032 4.588 4.556 -0.000 0.000 0.297 42 H C 1.405 176.174 175.328 -0.932 0.000 1.048 42 H CA 1.794 57.292 56.048 -0.916 0.000 1.365 42 H CB -0.226 28.746 29.762 -1.316 0.000 1.421 42 H HN 0.428 nan 8.280 nan 0.000 0.533 43 F N -0.438 119.569 119.950 0.095 0.000 2.778 43 F HA 0.183 4.710 4.527 -0.000 0.000 0.314 43 F C 1.127 176.925 175.800 -0.003 0.000 1.073 43 F CA -0.171 57.858 58.000 0.049 0.000 1.218 43 F CB 0.723 39.763 39.000 0.067 0.000 1.037 43 F HN -0.119 nan 8.300 nan 0.000 0.594 44 K N -0.783 119.674 120.400 0.095 0.000 10.547 44 K HA -0.229 4.091 4.320 -0.000 0.000 0.484 44 K C 0.560 176.917 176.600 -0.405 0.000 0.714 44 K CA 1.449 57.687 56.287 -0.081 0.000 1.780 44 K CB -1.543 30.950 32.500 -0.011 0.000 0.737 44 K HN 0.147 nan 8.250 nan 0.000 1.144 45 T N 0.815 115.250 114.554 -0.198 0.000 2.795 45 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 45 T C 0.743 175.443 174.700 0.000 0.000 0.980 45 T CA -0.100 61.880 62.100 -0.201 0.000 1.012 45 T CB 1.469 70.287 68.868 -0.084 0.000 0.936 45 T HN 0.415 nan 8.240 nan 0.000 0.457 46 K N 2.602 123.025 120.400 0.037 0.000 2.163 46 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 46 K C 1.782 178.588 176.600 0.344 0.000 1.048 46 K CA 2.625 59.029 56.287 0.194 0.000 0.928 46 K CB -0.021 32.597 32.500 0.197 0.000 0.716 46 K HN 0.847 nan 8.250 nan 0.000 0.459 47 E N 0.267 120.662 120.200 0.325 0.000 2.153 47 E HA -0.234 4.115 4.350 -0.000 0.000 0.194 47 E C 1.647 178.436 176.600 0.316 0.000 0.988 47 E CA 1.877 58.531 56.400 0.423 0.000 0.811 47 E CB -0.420 29.319 29.700 0.065 0.000 0.746 47 E HN 0.374 nan 8.360 nan 0.000 0.466 48 N N -0.008 118.799 118.700 0.179 0.000 2.109 48 N HA -0.137 4.602 4.740 -0.000 0.000 0.188 48 N C 1.731 177.329 175.510 0.146 0.000 1.034 48 N CA 1.253 54.387 53.050 0.140 0.000 0.846 48 N CB -0.338 38.222 38.487 0.121 0.000 1.010 48 N HN 0.273 nan 8.380 nan 0.000 0.425 49 L N -0.141 121.170 121.223 0.148 0.000 2.064 49 L HA -0.154 4.185 4.340 -0.000 0.000 0.216 49 L C 1.992 178.854 176.870 -0.013 0.000 1.077 49 L CA 1.835 56.615 54.840 -0.099 0.000 0.766 49 L CB -1.237 40.718 42.059 -0.173 0.000 0.890 49 L HN 0.329 nan 8.230 nan 0.000 0.435 50 F N -0.811 119.153 119.950 0.023 0.000 2.128 50 F HA -0.109 4.418 4.527 0.000 0.000 0.295 50 F C 2.170 177.793 175.800 -0.294 0.000 1.100 50 F CA 1.491 59.432 58.000 -0.098 0.000 1.260 50 F CB -0.221 38.657 39.000 -0.205 0.000 1.009 50 F HN 0.041 nan 8.300 nan 0.000 0.476 51 L N 0.181 121.336 121.223 -0.114 0.000 2.127 51 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 51 L C 2.444 179.193 176.870 -0.201 0.000 1.089 51 L CA 1.806 56.517 54.840 -0.216 0.000 0.757 51 L CB -0.549 41.491 42.059 -0.033 0.000 0.899 51 L HN 0.306 nan 8.230 nan 0.000 0.434 52 E N 0.570 120.700 120.200 -0.116 0.000 2.006 52 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 52 E C 2.297 178.806 176.600 -0.152 0.000 0.993 52 E CA 1.276 57.633 56.400 -0.071 0.000 0.808 52 E CB -0.070 29.647 29.700 0.028 0.000 0.764 52 E HN 0.384 nan 8.360 nan 0.000 0.449 53 I N 0.842 121.278 120.570 -0.223 0.000 2.181 53 I HA -0.329 3.841 4.170 -0.000 0.000 0.247 53 I C 2.541 178.477 176.117 -0.302 0.000 1.081 53 I CA 0.820 61.973 61.300 -0.245 0.000 1.340 53 I CB -0.312 37.525 38.000 -0.271 0.000 1.036 53 I HN 0.273 nan 8.210 nan 0.000 0.417 54 L N 0.727 121.654 121.223 -0.494 0.000 2.083 54 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 54 L C 2.163 178.941 176.870 -0.153 0.000 1.083 54 L CA 1.846 56.439 54.840 -0.411 0.000 0.752 54 L CB -0.864 40.865 42.059 -0.550 0.000 0.899 54 L HN 0.252 nan 8.230 nan 0.000 0.433 55 N N -0.799 117.826 118.700 -0.124 0.000 2.331 55 N HA -0.113 4.627 4.740 -0.000 0.000 0.180 55 N C 1.712 177.207 175.510 -0.025 0.000 1.019 55 N CA 0.985 54.008 53.050 -0.046 0.000 0.881 55 N CB 0.112 38.578 38.487 -0.033 0.000 0.972 55 N HN 0.228 nan 8.380 nan 0.000 0.435 56 I N 2.083 122.630 120.570 -0.039 0.000 2.094 56 I HA -0.179 3.991 4.170 -0.000 0.000 0.234 56 I C 2.275 178.391 176.117 -0.002 0.000 1.063 56 I CA 1.079 62.366 61.300 -0.022 0.000 1.328 56 I CB -0.724 37.265 38.000 -0.019 0.000 1.058 56 I HN -0.012 nan 8.210 nan 0.000 0.400 57 E N 0.453 120.675 120.200 0.037 0.000 2.114 57 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 57 E C 2.115 178.828 176.600 0.188 0.000 1.008 57 E CA 1.175 57.664 56.400 0.148 0.000 0.810 57 E CB -0.364 29.429 29.700 0.155 0.000 0.739 57 E HN 0.436 nan 8.360 nan 0.000 0.456 58 E N 0.532 120.819 120.200 0.145 0.000 2.049 58 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 58 E C 2.208 178.863 176.600 0.092 0.000 1.007 58 E CA 1.782 58.249 56.400 0.113 0.000 0.809 58 E CB -0.241 29.494 29.700 0.058 0.000 0.749 58 E HN 0.312 nan 8.360 nan 0.000 0.450 59 S N 0.129 115.847 115.700 0.030 0.000 2.395 59 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 59 S C 1.856 176.418 174.600 -0.063 0.000 1.027 59 S CA 0.679 58.873 58.200 -0.009 0.000 0.965 59 S CB -0.173 63.013 63.200 -0.023 0.000 0.812 59 S HN 0.102 nan 8.310 nan 0.000 0.482 60 K N 0.012 120.328 120.400 -0.141 0.000 2.442 60 K HA -0.068 4.252 4.320 -0.000 0.000 0.199 60 K C 1.636 178.021 176.600 -0.359 0.000 1.044 60 K CA 1.146 57.190 56.287 -0.405 0.000 0.941 60 K CB -0.136 31.891 32.500 -0.789 0.000 0.759 60 K HN 0.775 nan 8.250 nan 0.000 0.472 61 W N 0.633 121.823 121.300 -0.183 0.000 2.735 61 W HA -0.030 4.631 4.660 0.001 0.000 0.264 61 W C 1.550 178.137 176.519 0.113 0.000 1.233 61 W CA 0.121 57.496 57.345 0.051 0.000 1.408 61 W CB 0.225 29.785 29.460 0.165 0.000 1.038 61 W HN 0.010 nan 8.180 nan 0.000 0.603 62 Q N 1.161 120.861 119.800 -0.168 0.000 2.369 62 Q HA -0.209 4.130 4.340 -0.000 0.000 0.206 62 Q C 1.811 177.727 176.000 -0.140 0.000 0.963 62 Q CA 1.618 57.305 55.803 -0.193 0.000 0.894 62 Q CB -0.156 28.562 28.738 -0.033 0.000 0.965 62 Q HN 0.479 nan 8.270 nan 0.000 0.475 63 E N 0.442 120.562 120.200 -0.132 0.000 2.075 63 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 63 E C 1.874 178.410 176.600 -0.108 0.000 0.969 63 E CA 0.658 56.996 56.400 -0.104 0.000 0.815 63 E CB 0.001 29.644 29.700 -0.094 0.000 0.776 63 E HN 0.490 nan 8.360 nan 0.000 0.457 64 Q N 0.167 119.902 119.800 -0.108 0.000 2.515 64 Q HA -0.134 4.206 4.340 -0.000 0.000 0.212 64 Q C 1.446 177.398 176.000 -0.079 0.000 0.970 64 Q CA 0.663 56.443 55.803 -0.038 0.000 0.941 64 Q CB -0.246 28.569 28.738 0.128 0.000 0.998 64 Q HN 0.578 nan 8.270 nan 0.000 0.518 65 W N 0.590 121.630 121.300 -0.433 0.000 3.013 65 W HA 0.131 4.791 4.660 0.000 0.000 0.280 65 W C 1.073 177.466 176.519 -0.209 0.000 1.249 65 W CA 0.274 57.372 57.345 -0.412 0.000 1.577 65 W CB 0.526 29.636 29.460 -0.583 0.000 1.057 65 W HN 0.102 nan 8.180 nan 0.000 0.613 66 K N 1.588 121.818 120.400 -0.284 0.000 2.116 66 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 66 K C 1.690 178.115 176.600 -0.292 0.000 1.052 66 K CA 1.436 57.515 56.287 -0.347 0.000 0.952 66 K CB -0.268 32.119 32.500 -0.189 0.000 0.729 66 K HN -0.069 nan 8.250 nan 0.000 0.446 67 K N 0.239 120.527 120.400 -0.187 0.000 2.505 67 K HA 0.030 4.350 4.320 -0.000 0.000 0.192 67 K C 0.572 177.098 176.600 -0.122 0.000 1.025 67 K CA 0.589 56.799 56.287 -0.129 0.000 1.086 67 K CB 0.342 32.803 32.500 -0.066 0.000 0.840 67 K HN 0.265 nan 8.250 nan 0.000 0.514 68 E N -0.041 120.045 120.200 -0.189 0.000 2.489 68 E HA -0.093 4.257 4.350 -0.000 0.000 0.208 68 E C 1.678 178.114 176.600 -0.273 0.000 0.814 68 E CA -0.041 56.283 56.400 -0.125 0.000 1.348 68 E CB 0.295 30.019 29.700 0.040 0.000 1.334 68 E HN 0.249 nan 8.360 nan 0.000 0.672 69 Q N 1.770 121.150 119.800 -0.700 0.000 2.234 69 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 69 Q C 1.862 177.577 176.000 -0.474 0.000 0.980 69 Q CA 1.197 56.364 55.803 -1.060 0.000 0.869 69 Q CB -0.066 27.530 28.738 -1.902 0.000 0.912 69 Q HN 0.155 nan 8.270 nan 0.000 0.436 70 I N 1.756 122.123 120.570 -0.338 0.000 2.264 70 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 70 I C 1.765 177.809 176.117 -0.121 0.000 1.111 70 I CA 1.503 62.684 61.300 -0.198 0.000 1.382 70 I CB -0.896 37.011 38.000 -0.156 0.000 1.060 70 I HN 0.290 nan 8.210 nan 0.000 0.418 71 K N 0.645 120.987 120.400 -0.097 0.000 2.664 71 K HA -0.046 4.273 4.320 -0.000 0.000 0.193 71 K C 0.713 177.305 176.600 -0.013 0.000 1.028 71 K CA 0.290 56.552 56.287 -0.041 0.000 1.005 71 K CB -0.637 31.854 32.500 -0.015 0.000 0.815 71 K HN 0.532 nan 8.250 nan 0.000 0.496 72 C N 1.958 121.243 119.300 -0.026 0.000 2.344 72 C HA 0.310 4.770 4.460 -0.000 0.000 0.326 72 C C 1.443 176.434 174.990 0.001 0.000 1.201 72 C CA -1.031 58.001 59.018 0.023 0.000 1.410 72 C CB 0.823 28.616 27.740 0.088 0.000 2.070 72 C HN 0.400 nan 8.230 nan 0.000 0.445 73 K N 2.697 123.101 120.400 0.006 0.000 1.980 73 K HA 0.042 4.362 4.320 -0.000 0.000 0.208 73 K C 0.979 177.577 176.600 -0.004 0.000 1.043 73 K CA 2.003 58.284 56.287 -0.009 0.000 0.938 73 K CB -0.738 31.755 32.500 -0.012 0.000 0.724 73 K HN 0.708 nan 8.250 nan 0.000 0.438 74 T N -1.033 113.530 114.554 0.015 0.000 2.788 74 T HA 0.158 4.508 4.350 -0.000 0.000 0.280 74 T C 0.568 175.306 174.700 0.064 0.000 0.984 74 T CA -0.365 61.740 62.100 0.008 0.000 0.972 74 T CB 0.984 69.854 68.868 0.004 0.000 1.039 74 T HN 0.211 nan 8.240 nan 0.000 0.530 75 N N -0.660 118.064 118.700 0.040 0.000 2.333 75 N HA 0.062 4.802 4.740 -0.000 0.000 0.178 75 N C 1.932 177.672 175.510 0.382 0.000 1.018 75 N CA 0.104 53.257 53.050 0.172 0.000 0.882 75 N CB -0.209 38.342 38.487 0.106 0.000 0.984 75 N HN 0.551 nan 8.380 nan 0.000 0.434 76 R N 1.333 122.046 120.500 0.356 0.000 2.139 76 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 76 R C 1.183 177.820 176.300 0.563 0.000 1.145 76 R CA 1.413 57.844 56.100 0.552 0.000 0.976 76 R CB 0.023 30.581 30.300 0.430 0.000 0.866 76 R HN 0.399 nan 8.270 nan 0.000 0.449 77 E N -0.157 120.273 120.200 0.382 0.000 2.076 77 E HA -0.110 4.239 4.350 -0.000 0.000 0.190 77 E C 1.957 178.791 176.600 0.390 0.000 0.979 77 E CA 0.928 57.532 56.400 0.340 0.000 0.807 77 E CB 0.166 29.974 29.700 0.180 0.000 0.761 77 E HN 0.298 nan 8.360 nan 0.000 0.454 78 K N 0.234 120.856 120.400 0.370 0.000 2.147 78 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 78 K C 2.002 178.895 176.600 0.489 0.000 1.049 78 K CA 0.914 57.489 56.287 0.479 0.000 0.936 78 K CB -0.205 32.536 32.500 0.402 0.000 0.722 78 K HN 0.076 nan 8.250 nan 0.000 0.446 79 F N 1.137 121.232 119.950 0.242 0.000 2.051 79 F HA -0.230 4.297 4.527 -0.000 0.000 0.296 79 F C 2.053 177.968 175.800 0.192 0.000 1.122 79 F CA 1.327 59.392 58.000 0.109 0.000 1.201 79 F CB -0.652 38.342 39.000 -0.009 0.000 0.978 79 F HN -0.071 nan 8.300 nan 0.000 0.472 80 Y N -0.213 120.205 120.300 0.197 0.000 2.114 80 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 80 Y C 2.374 178.310 175.900 0.060 0.000 1.165 80 Y CA 2.017 60.174 58.100 0.095 0.000 1.148 80 Y CB -0.936 37.624 38.460 0.166 0.000 0.972 80 Y HN 0.183 nan 8.280 nan 0.000 0.504 81 L N -1.274 120.148 121.223 0.332 0.000 2.027 81 L HA -0.211 4.129 4.340 -0.000 0.000 0.206 81 L C 2.204 179.172 176.870 0.163 0.000 1.074 81 L CA 1.653 56.666 54.840 0.288 0.000 0.745 81 L CB -1.121 41.186 42.059 0.413 0.000 0.898 81 L HN 0.306 nan 8.230 nan 0.000 0.433 82 Y N 0.744 120.959 120.300 -0.142 0.000 2.081 82 Y HA -0.336 4.214 4.550 -0.000 0.000 0.280 82 Y C 2.323 178.055 175.900 -0.281 0.000 1.163 82 Y CA 2.405 60.139 58.100 -0.611 0.000 1.135 82 Y CB -0.591 37.249 38.460 -1.033 0.000 0.970 82 Y HN 0.415 nan 8.280 nan 0.000 0.498 83 N N -0.173 118.414 118.700 -0.188 0.000 2.061 83 N HA -0.236 4.504 4.740 -0.000 0.000 0.193 83 N C 1.800 177.193 175.510 -0.194 0.000 1.030 83 N CA 1.437 54.374 53.050 -0.189 0.000 0.856 83 N CB -0.310 38.069 38.487 -0.181 0.000 1.023 83 N HN 0.507 nan 8.380 nan 0.000 0.424 84 E N 0.897 121.046 120.200 -0.085 0.000 2.058 84 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 84 E C 2.063 178.609 176.600 -0.091 0.000 0.997 84 E CA 0.935 57.311 56.400 -0.040 0.000 0.801 84 E CB -0.102 29.630 29.700 0.053 0.000 0.746 84 E HN 0.368 nan 8.360 nan 0.000 0.450 85 L N 0.658 121.835 121.223 -0.077 0.000 2.201 85 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 85 L C 2.452 179.169 176.870 -0.255 0.000 1.105 85 L CA 0.611 55.437 54.840 -0.025 0.000 0.775 85 L CB -0.318 41.869 42.059 0.214 0.000 0.913 85 L HN 0.050 nan 8.230 nan 0.000 0.440 86 S N 0.477 115.857 115.700 -0.534 0.000 2.383 86 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 86 S C 1.939 176.086 174.600 -0.756 0.000 1.030 86 S CA 1.261 58.848 58.200 -1.021 0.000 1.002 86 S CB -0.333 62.168 63.200 -1.165 0.000 0.829 86 S HN 0.356 nan 8.310 nan 0.000 0.467 87 L N 1.229 122.193 121.223 -0.431 0.000 2.291 87 L HA -0.030 4.309 4.340 -0.000 0.000 0.214 87 L C 2.428 179.181 176.870 -0.195 0.000 1.120 87 L CA 1.340 56.016 54.840 -0.272 0.000 0.799 87 L CB -0.559 41.400 42.059 -0.167 0.000 0.925 87 L HN 0.501 nan 8.230 nan 0.000 0.446 88 T N -6.570 107.876 114.554 -0.180 0.000 2.985 88 T HA 0.032 4.381 4.350 -0.000 0.000 0.254 88 T C 0.958 175.606 174.700 -0.087 0.000 1.021 88 T CA 0.077 62.117 62.100 -0.101 0.000 0.957 88 T CB -0.077 68.766 68.868 -0.041 0.000 1.047 88 T HN 0.100 nan 8.240 nan 0.000 0.511 89 T N 2.357 116.832 114.554 -0.130 0.000 2.748 89 T HA 0.100 4.450 4.350 -0.000 0.000 0.304 89 T C 1.066 175.679 174.700 -0.144 0.000 1.041 89 T CA 0.256 62.321 62.100 -0.057 0.000 1.033 89 T CB 0.933 69.775 68.868 -0.044 0.000 0.995 89 T HN 0.610 nan 8.240 nan 0.000 0.536 90 E N 0.458 120.507 120.200 -0.252 0.000 2.481 90 E HA 0.132 4.482 4.350 -0.000 0.000 0.198 90 E C -0.629 175.725 176.600 -0.409 0.000 1.027 90 E CA -0.254 55.920 56.400 -0.377 0.000 0.900 90 E CB 0.034 29.428 29.700 -0.510 0.000 0.993 90 E HN 0.691 nan 8.360 nan 0.000 0.482 91 Y N -0.107 120.239 120.300 0.077 0.000 2.361 91 Y HA 0.232 4.782 4.550 0.000 0.000 0.332 91 Y C 0.447 176.411 175.900 0.106 0.000 1.101 91 Y CA -0.853 57.323 58.100 0.126 0.000 1.137 91 Y CB 0.778 39.413 38.460 0.292 0.000 1.207 91 Y HN 0.041 nan 8.280 nan 0.000 0.463 92 Y N 0.802 121.155 120.300 0.088 0.000 2.720 92 Y HA -0.597 3.953 4.550 0.000 0.000 0.481 92 Y C 1.485 177.247 175.900 -0.229 0.000 1.080 92 Y CA 2.021 60.053 58.100 -0.113 0.000 2.975 92 Y CB -1.737 36.627 38.460 -0.160 0.000 1.020 92 Y HN 0.659 nan 8.280 nan 0.000 0.585 93 Y N 0.716 120.857 120.300 -0.266 0.000 2.219 93 Y HA -0.243 4.307 4.550 -0.000 0.000 0.283 93 Y C -0.553 175.115 175.900 -0.387 0.000 1.191 93 Y CA 2.201 60.067 58.100 -0.389 0.000 1.199 93 Y CB -1.678 36.614 38.460 -0.281 0.000 0.972 93 Y HN 0.337 nan 8.280 nan 0.000 0.527 94 P HA -0.096 nan 4.420 nan 0.000 0.225 94 P C 1.111 178.282 177.300 -0.216 0.000 1.156 94 P CA 1.237 64.224 63.100 -0.189 0.000 0.787 94 P CB 0.042 31.664 31.700 -0.129 0.000 0.802 95 L N -1.352 119.709 121.223 -0.270 0.000 2.599 95 L HA -0.044 4.296 4.340 -0.000 0.000 0.230 95 L C 2.274 178.976 176.870 -0.279 0.000 1.141 95 L CA 0.415 55.120 54.840 -0.226 0.000 0.877 95 L CB -0.476 41.424 42.059 -0.266 0.000 1.009 95 L HN -0.077 nan 8.230 nan 0.000 0.447 96 Q N 0.631 120.191 119.800 -0.400 0.000 2.062 96 Q HA -0.304 4.036 4.340 -0.000 0.000 0.209 96 Q C 1.888 177.747 176.000 -0.235 0.000 0.996 96 Q CA 2.252 57.823 55.803 -0.386 0.000 0.859 96 Q CB -0.401 28.100 28.738 -0.396 0.000 0.920 96 Q HN 0.499 nan 8.270 nan 0.000 0.415 97 N N -1.386 117.193 118.700 -0.202 0.000 2.061 97 N HA -0.245 4.495 4.740 -0.000 0.000 0.193 97 N C 1.536 177.008 175.510 -0.063 0.000 1.030 97 N CA 1.242 54.214 53.050 -0.129 0.000 0.856 97 N CB -0.126 38.293 38.487 -0.114 0.000 1.023 97 N HN 0.328 nan 8.380 nan 0.000 0.424 98 A N 1.276 124.077 122.820 -0.032 0.000 1.877 98 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 98 A C 2.173 179.728 177.584 -0.048 0.000 1.186 98 A CA 1.008 53.042 52.037 -0.004 0.000 0.620 98 A CB -0.668 18.386 19.000 0.090 0.000 0.822 98 A HN 0.369 nan 8.150 nan 0.000 0.443 99 I N 0.190 120.762 120.570 0.003 0.000 2.194 99 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 99 I C 2.210 178.356 176.117 0.048 0.000 1.093 99 I CA 0.955 62.273 61.300 0.030 0.000 1.355 99 I CB -0.472 37.464 38.000 -0.108 0.000 1.046 99 I HN 0.266 nan 8.210 nan 0.000 0.413 100 I N 1.071 121.628 120.570 -0.022 0.000 2.052 100 I HA -0.320 3.850 4.170 -0.000 0.000 0.235 100 I C 2.589 178.733 176.117 0.045 0.000 1.046 100 I CA 1.904 63.202 61.300 -0.003 0.000 1.308 100 I CB -1.527 36.456 38.000 -0.028 0.000 1.031 100 I HN 0.363 nan 8.210 nan 0.000 0.395 101 E N 0.361 120.571 120.200 0.017 0.000 2.048 101 E HA -0.307 4.043 4.350 -0.000 0.000 0.202 101 E C 2.221 178.810 176.600 -0.018 0.000 1.021 101 E CA 1.900 58.309 56.400 0.016 0.000 0.825 101 E CB -0.603 29.124 29.700 0.045 0.000 0.756 101 E HN 0.425 nan 8.360 nan 0.000 0.454 102 F N 0.766 120.525 119.950 -0.319 0.000 2.115 102 F HA -0.314 4.213 4.527 -0.000 0.000 0.300 102 F C 2.338 178.047 175.800 -0.152 0.000 1.092 102 F CA 1.749 59.417 58.000 -0.554 0.000 1.245 102 F CB -0.387 37.949 39.000 -1.106 0.000 0.995 102 F HN 0.026 nan 8.300 nan 0.000 0.481 103 Y N 1.012 121.377 120.300 0.108 0.000 2.242 103 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 103 Y C 2.922 178.853 175.900 0.051 0.000 1.137 103 Y CA 2.064 60.235 58.100 0.118 0.000 1.181 103 Y CB -0.949 37.576 38.460 0.109 0.000 0.989 103 Y HN 0.239 nan 8.280 nan 0.000 0.527 104 T N -2.089 112.592 114.554 0.212 0.000 2.915 104 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 104 T C 1.599 176.387 174.700 0.147 0.000 1.071 104 T CA 1.551 63.737 62.100 0.144 0.000 1.132 104 T CB -0.402 68.488 68.868 0.038 0.000 0.878 104 T HN 0.586 nan 8.240 nan 0.000 0.479 105 E N -1.118 119.000 120.200 -0.136 0.000 2.479 105 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 105 E C 0.245 176.388 176.600 -0.761 0.000 1.049 105 E CA 0.046 56.179 56.400 -0.446 0.000 0.870 105 E CB 0.179 29.505 29.700 -0.623 0.000 0.944 105 E HN 0.710 nan 8.360 nan 0.000 0.492 106 Y N -1.840 118.294 120.300 -0.276 0.000 2.666 106 Y HA 0.059 4.609 4.550 0.000 0.000 0.260 106 Y C 0.839 176.538 175.900 -0.334 0.000 1.089 106 Y CA -0.698 57.171 58.100 -0.384 0.000 1.246 106 Y CB -0.218 37.871 38.460 -0.618 0.000 1.353 106 Y HN 0.183 nan 8.280 nan 0.000 0.558 107 Y N -0.273 119.847 120.300 -0.300 0.000 2.384 107 Y HA -0.081 4.469 4.550 -0.000 0.000 0.289 107 Y C 1.968 177.803 175.900 -0.110 0.000 1.152 107 Y CA 0.805 58.728 58.100 -0.295 0.000 1.258 107 Y CB -0.600 37.788 38.460 -0.119 0.000 0.979 107 Y HN -0.135 nan 8.280 nan 0.000 0.549 108 K N 1.646 121.583 120.400 -0.772 0.000 1.965 108 K HA -0.106 4.214 4.320 -0.000 0.000 0.220 108 K C 0.756 177.201 176.600 -0.259 0.000 1.046 108 K CA 1.909 57.833 56.287 -0.606 0.000 0.974 108 K CB -1.081 31.107 32.500 -0.520 0.000 0.738 108 K HN 0.478 nan 8.250 nan 0.000 0.444 109 T N 0.456 114.913 114.554 -0.162 0.000 2.708 109 T HA -0.068 4.282 4.350 -0.000 0.000 0.257 109 T C 0.746 175.401 174.700 -0.075 0.000 1.002 109 T CA 0.361 62.410 62.100 -0.084 0.000 1.269 109 T CB -0.352 68.497 68.868 -0.031 0.000 0.966 109 T HN 0.318 nan 8.240 nan 0.000 0.534 110 N N 2.960 121.623 118.700 -0.062 0.000 2.187 110 N HA -0.244 4.495 4.740 -0.000 0.000 0.194 110 N C 1.967 177.460 175.510 -0.027 0.000 1.002 110 N CA 1.839 54.867 53.050 -0.036 0.000 0.882 110 N CB -0.369 38.105 38.487 -0.022 0.000 1.003 110 N HN 0.709 nan 8.380 nan 0.000 0.443 111 S N -0.511 115.169 115.700 -0.034 0.000 2.354 111 S HA -0.099 4.371 4.470 -0.000 0.000 0.219 111 S C 1.833 176.413 174.600 -0.032 0.000 1.035 111 S CA 1.320 59.503 58.200 -0.029 0.000 1.037 111 S CB -0.360 62.819 63.200 -0.034 0.000 0.956 111 S HN 0.317 nan 8.310 nan 0.000 0.428 112 I N 2.402 122.933 120.570 -0.064 0.000 2.286 112 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 112 I C 2.348 178.446 176.117 -0.031 0.000 1.115 112 I CA 1.367 62.628 61.300 -0.066 0.000 1.392 112 I CB -2.261 35.633 38.000 -0.176 0.000 1.065 112 I HN 0.435 nan 8.210 nan 0.000 0.418 113 N N 1.408 120.077 118.700 -0.053 0.000 2.037 113 N HA -0.257 4.483 4.740 -0.000 0.000 0.196 113 N C 1.743 177.274 175.510 0.035 0.000 1.034 113 N CA 2.014 55.039 53.050 -0.041 0.000 0.861 113 N CB -0.055 38.424 38.487 -0.013 0.000 1.039 113 N HN 0.404 nan 8.380 nan 0.000 0.427 114 E N -0.016 120.204 120.200 0.033 0.000 2.086 114 E HA -0.255 4.094 4.350 -0.000 0.000 0.200 114 E C 1.919 178.553 176.600 0.057 0.000 1.012 114 E CA 1.357 57.785 56.400 0.047 0.000 0.812 114 E CB -0.121 29.597 29.700 0.030 0.000 0.743 114 E HN 0.474 nan 8.360 nan 0.000 0.453 115 K N 0.303 120.732 120.400 0.047 0.000 2.057 115 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 115 K C 2.179 178.828 176.600 0.082 0.000 1.049 115 K CA 1.298 57.617 56.287 0.053 0.000 0.931 115 K CB -0.143 32.381 32.500 0.040 0.000 0.714 115 K HN 0.167 nan 8.250 nan 0.000 0.440 116 M N 0.707 120.374 119.600 0.111 0.000 2.374 116 M HA -0.122 4.357 4.480 -0.000 0.000 0.264 116 M C 1.372 177.799 176.300 0.212 0.000 1.067 116 M CA 1.159 56.569 55.300 0.183 0.000 1.103 116 M CB -0.363 32.385 32.600 0.247 0.000 1.402 116 M HN 0.142 nan 8.290 nan 0.000 0.444 117 N N 0.700 119.502 118.700 0.169 0.000 2.173 117 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 117 N C 1.555 177.136 175.510 0.118 0.000 1.025 117 N CA 0.968 54.111 53.050 0.155 0.000 0.852 117 N CB -0.027 38.533 38.487 0.122 0.000 0.998 117 N HN 0.212 nan 8.380 nan 0.000 0.427 118 K N 0.803 121.259 120.400 0.092 0.000 1.987 118 K HA -0.161 4.159 4.320 -0.000 0.000 0.216 118 K C 1.830 178.480 176.600 0.085 0.000 1.051 118 K CA 1.266 57.596 56.287 0.072 0.000 0.942 118 K CB -0.370 32.163 32.500 0.055 0.000 0.722 118 K HN 0.105 nan 8.250 nan 0.000 0.444 119 L N 0.836 122.114 121.223 0.092 0.000 1.956 119 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 119 L C 2.626 179.587 176.870 0.151 0.000 1.073 119 L CA 1.827 56.728 54.840 0.101 0.000 0.762 119 L CB -0.565 41.547 42.059 0.089 0.000 0.889 119 L HN 0.429 nan 8.230 nan 0.000 0.433 120 E N -0.153 120.159 120.200 0.187 0.000 2.393 120 E HA -0.218 4.132 4.350 -0.000 0.000 0.201 120 E C 1.676 178.408 176.600 0.219 0.000 1.025 120 E CA 0.610 57.170 56.400 0.267 0.000 0.856 120 E CB 0.119 29.963 29.700 0.241 0.000 0.771 120 E HN 0.447 nan 8.360 nan 0.000 0.526 121 N N 0.181 118.965 118.700 0.140 0.000 2.290 121 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 121 N C 1.457 177.016 175.510 0.080 0.000 1.016 121 N CA 0.543 53.644 53.050 0.085 0.000 0.871 121 N CB 0.092 38.613 38.487 0.057 0.000 0.987 121 N HN 0.083 nan 8.380 nan 0.000 0.431 122 K N 1.060 121.518 120.400 0.098 0.000 1.973 122 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 122 K C 1.934 178.601 176.600 0.112 0.000 1.047 122 K CA 0.861 57.200 56.287 0.087 0.000 0.937 122 K CB -1.243 31.303 32.500 0.078 0.000 0.721 122 K HN 0.243 nan 8.250 nan 0.000 0.440 123 Y N 1.823 122.123 120.300 -0.001 0.000 2.332 123 Y HA -0.202 4.348 4.550 -0.000 0.000 0.283 123 Y C 1.590 177.560 175.900 0.117 0.000 1.186 123 Y CA 1.302 59.393 58.100 -0.015 0.000 1.266 123 Y CB -0.288 38.121 38.460 -0.085 0.000 0.973 123 Y HN 0.070 nan 8.280 nan 0.000 0.548 124 I N -1.233 119.277 120.570 -0.100 0.000 4.139 124 I HA 0.008 4.178 4.170 -0.000 0.000 0.335 124 I C 1.623 177.778 176.117 0.063 0.000 1.327 124 I CA 0.366 61.603 61.300 -0.106 0.000 1.112 124 I CB -0.129 37.809 38.000 -0.104 0.000 1.058 124 I HN -0.000 nan 8.210 nan 0.000 0.396 125 D N 2.304 122.734 120.400 0.050 0.000 2.104 125 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 125 D C 2.275 178.629 176.300 0.091 0.000 0.994 125 D CA 1.832 55.890 54.000 0.095 0.000 0.830 125 D CB 0.212 41.055 40.800 0.072 0.000 0.959 125 D HN 0.280 nan 8.370 nan 0.000 0.452 126 A N -0.373 122.406 122.820 -0.068 0.000 1.884 126 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 126 A C 2.284 179.712 177.584 -0.259 0.000 1.197 126 A CA 1.918 53.793 52.037 -0.269 0.000 0.637 126 A CB -1.407 17.080 19.000 -0.855 0.000 0.827 126 A HN 0.418 nan 8.150 nan 0.000 0.450 127 Y N -1.365 118.864 120.300 -0.118 0.000 2.181 127 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 127 Y C 2.508 178.606 175.900 0.329 0.000 1.146 127 Y CA 1.807 59.972 58.100 0.109 0.000 1.164 127 Y CB -0.861 37.744 38.460 0.242 0.000 0.982 127 Y HN 0.616 nan 8.280 nan 0.000 0.515 128 H N -0.131 119.130 119.070 0.319 0.000 2.289 128 H HA -0.183 4.372 4.556 -0.000 0.000 0.296 128 H C 2.165 177.634 175.328 0.235 0.000 1.091 128 H CA 2.216 58.422 56.048 0.263 0.000 1.274 128 H CB -0.579 29.272 29.762 0.148 0.000 1.364 128 H HN 0.068 nan 8.280 nan 0.000 0.490 129 V N 0.303 120.315 119.914 0.162 0.000 2.214 129 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 129 V C 2.568 178.710 176.094 0.080 0.000 1.051 129 V CA 2.098 64.445 62.300 0.078 0.000 1.003 129 V CB -0.792 31.087 31.823 0.094 0.000 0.635 129 V HN 0.333 nan 8.190 nan 0.000 0.447 130 I N -0.570 120.046 120.570 0.076 0.000 2.091 130 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 130 I C 2.197 178.404 176.117 0.151 0.000 1.046 130 I CA 1.868 63.208 61.300 0.067 0.000 1.306 130 I CB -0.919 37.047 38.000 -0.057 0.000 1.018 130 I HN 0.190 nan 8.210 nan 0.000 0.404 131 F N 0.503 120.596 119.950 0.238 0.000 2.171 131 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 131 F C 2.438 178.414 175.800 0.293 0.000 1.090 131 F CA 1.658 59.810 58.000 0.254 0.000 1.293 131 F CB -0.781 38.225 39.000 0.010 0.000 1.013 131 F HN 0.047 nan 8.300 nan 0.000 0.486 132 K N 0.458 120.982 120.400 0.208 0.000 1.963 132 K HA -0.194 4.126 4.320 -0.000 0.000 0.216 132 K C 2.114 178.769 176.600 0.091 0.000 1.045 132 K CA 1.728 58.048 56.287 0.054 0.000 0.954 132 K CB -0.214 32.203 32.500 -0.137 0.000 0.732 132 K HN -0.033 nan 8.250 nan 0.000 0.442 133 E N 0.016 120.248 120.200 0.052 0.000 2.147 133 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 133 E C 2.014 178.585 176.600 -0.047 0.000 1.005 133 E CA 1.443 57.846 56.400 0.005 0.000 0.810 133 E CB -0.741 28.960 29.700 0.002 0.000 0.736 133 E HN 0.652 nan 8.360 nan 0.000 0.460 134 G N 1.833 110.637 108.800 0.006 0.000 2.469 134 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 134 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 134 G C 1.536 176.123 174.900 -0.521 0.000 1.150 134 G CA 0.942 45.803 45.100 -0.398 0.000 0.763 134 G HN 0.211 nan 8.290 nan 0.000 0.561 135 N N 0.507 119.154 118.700 -0.089 0.000 2.109 135 N HA 0.007 4.746 4.740 -0.000 0.000 0.188 135 N C 2.103 177.562 175.510 -0.084 0.000 1.034 135 N CA 0.592 53.613 53.050 -0.048 0.000 0.846 135 N CB -0.360 38.198 38.487 0.118 0.000 1.010 135 N HN 0.258 nan 8.380 nan 0.000 0.425 136 L N 0.695 121.887 121.223 -0.052 0.000 2.749 136 L HA -0.026 4.314 4.340 -0.000 0.000 0.245 136 L C 0.514 177.332 176.870 -0.086 0.000 1.156 136 L CA 0.487 55.296 54.840 -0.052 0.000 0.890 136 L CB -0.394 41.647 42.059 -0.030 0.000 1.036 136 L HN 0.083 nan 8.230 nan 0.000 0.441 137 N N -0.462 118.150 118.700 -0.147 0.000 2.184 137 N HA 0.156 4.896 4.740 -0.000 0.000 0.234 137 N C 0.914 176.293 175.510 -0.217 0.000 1.282 137 N CA 0.467 53.414 53.050 -0.173 0.000 0.877 137 N CB 0.972 39.335 38.487 -0.206 0.000 1.184 137 N HN 0.129 nan 8.380 nan 0.000 0.510 138 G N 1.079 109.756 108.800 -0.205 0.000 2.379 138 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.297 138 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.297 138 G C 0.643 175.378 174.900 -0.275 0.000 1.004 138 G CA 0.763 45.748 45.100 -0.191 0.000 0.921 138 G HN 0.524 nan 8.290 nan 0.000 0.511 139 E N -2.019 117.855 120.200 -0.542 0.000 2.400 139 E HA 0.247 4.596 4.350 -0.000 0.000 0.195 139 E C 0.747 177.072 176.600 -0.458 0.000 1.012 139 E CA 0.889 56.878 56.400 -0.685 0.000 0.875 139 E CB 0.278 29.221 29.700 -1.261 0.000 0.859 139 E HN 0.865 nan 8.360 nan 0.000 0.498 140 W N -1.775 119.527 121.300 0.002 0.000 2.986 140 W HA 0.420 5.080 4.660 -0.000 0.000 0.345 140 W C -1.229 175.288 176.519 -0.003 0.000 1.191 140 W CA -1.012 56.331 57.345 -0.004 0.000 1.170 140 W CB 0.382 29.841 29.460 -0.001 0.000 1.438 140 W HN -0.379 nan 8.180 nan 0.000 0.567 141 S N 1.257 117.138 115.700 0.303 0.000 2.707 141 S HA 0.765 5.235 4.470 -0.000 0.000 0.312 141 S C -1.265 173.420 174.600 0.142 0.000 1.116 141 S CA -0.519 57.791 58.200 0.183 0.000 1.078 141 S CB -0.234 63.018 63.200 0.087 0.000 0.997 141 S HN 0.426 nan 8.310 nan 0.000 0.477 142 I N 4.956 125.614 120.570 0.147 0.000 2.468 142 I HA 0.305 4.475 4.170 -0.000 0.000 0.285 142 I C 0.559 176.693 176.117 0.028 0.000 1.039 142 I CA -0.843 60.479 61.300 0.037 0.000 1.074 142 I CB 2.020 39.998 38.000 -0.036 0.000 1.228 142 I HN 0.581 nan 8.210 nan 0.000 0.436 143 N N 3.772 122.472 118.700 0.001 0.000 2.028 143 N HA -0.160 4.580 4.740 -0.000 0.000 0.194 143 N C -0.052 175.462 175.510 0.006 0.000 1.050 143 N CA 0.991 54.044 53.050 0.006 0.000 0.848 143 N CB -0.102 38.383 38.487 -0.004 0.000 1.038 143 N HN 0.645 nan 8.380 nan 0.000 0.423 144 D N 0.862 121.250 120.400 -0.020 0.000 2.456 144 D HA 0.123 4.763 4.640 -0.000 0.000 0.219 144 D C 0.649 176.924 176.300 -0.041 0.000 1.126 144 D CA -0.467 53.523 54.000 -0.016 0.000 0.890 144 D CB 1.169 41.951 40.800 -0.030 0.000 1.025 144 D HN -0.019 nan 8.370 nan 0.000 0.511 145 V N 3.158 123.085 119.914 0.021 0.000 2.307 145 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 145 V C 1.718 177.848 176.094 0.060 0.000 1.045 145 V CA 1.671 63.985 62.300 0.022 0.000 1.024 145 V CB -0.789 31.101 31.823 0.112 0.000 0.651 145 V HN 0.416 nan 8.190 nan 0.000 0.449 146 N N 1.256 120.033 118.700 0.129 0.000 2.036 146 N HA -0.210 4.530 4.740 -0.000 0.000 0.195 146 N C 1.877 177.373 175.510 -0.023 0.000 1.037 146 N CA 1.864 54.946 53.050 0.052 0.000 0.855 146 N CB -0.662 37.826 38.487 0.001 0.000 1.033 146 N HN 0.479 nan 8.380 nan 0.000 0.423 147 A N 0.541 123.334 122.820 -0.045 0.000 1.873 147 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 147 A C 2.420 179.936 177.584 -0.112 0.000 1.193 147 A CA 1.803 53.799 52.037 -0.067 0.000 0.629 147 A CB -1.047 17.915 19.000 -0.064 0.000 0.826 147 A HN 0.136 nan 8.150 nan 0.000 0.447 148 V N -0.219 119.575 119.914 -0.199 0.000 2.307 148 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 148 V C 2.702 178.588 176.094 -0.347 0.000 1.045 148 V CA 2.262 64.356 62.300 -0.344 0.000 1.024 148 V CB -0.907 30.485 31.823 -0.718 0.000 0.651 148 V HN 0.554 nan 8.190 nan 0.000 0.449 149 S N -0.949 114.606 115.700 -0.243 0.000 2.440 149 S HA -0.247 4.223 4.470 -0.000 0.000 0.240 149 S C 1.940 176.488 174.600 -0.086 0.000 1.014 149 S CA 1.653 59.872 58.200 0.032 0.000 0.980 149 S CB -0.218 63.133 63.200 0.252 0.000 0.775 149 S HN 0.558 nan 8.310 nan 0.000 0.499 150 K N 0.544 120.875 120.400 -0.114 0.000 2.168 150 K HA 0.247 4.567 4.320 -0.000 0.000 0.201 150 K C 1.919 178.431 176.600 -0.148 0.000 1.049 150 K CA 0.346 56.560 56.287 -0.120 0.000 0.974 150 K CB -0.041 32.419 32.500 -0.068 0.000 0.792 150 K HN 0.234 nan 8.250 nan 0.000 0.463 151 I N 1.319 121.817 120.570 -0.121 0.000 2.163 151 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 151 I C 2.433 178.434 176.117 -0.193 0.000 1.085 151 I CA 1.264 62.509 61.300 -0.091 0.000 1.347 151 I CB -0.513 37.492 38.000 0.008 0.000 1.044 151 I HN 0.203 nan 8.210 nan 0.000 0.408 152 A N 1.244 123.884 122.820 -0.300 0.000 1.837 152 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 152 A C 2.591 179.808 177.584 -0.611 0.000 1.210 152 A CA 2.477 54.224 52.037 -0.483 0.000 0.632 152 A CB -1.312 17.471 19.000 -0.363 0.000 0.843 152 A HN 0.439 nan 8.150 nan 0.000 0.448 153 A N -0.399 121.849 122.820 -0.953 0.000 2.009 153 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 153 A C 1.886 179.382 177.584 -0.146 0.000 1.175 153 A CA 2.216 53.867 52.037 -0.643 0.000 0.651 153 A CB -1.007 17.615 19.000 -0.631 0.000 0.815 153 A HN 0.786 nan 8.150 nan 0.000 0.459 154 N N -0.911 117.707 118.700 -0.138 0.000 2.336 154 N HA 0.128 4.868 4.740 -0.000 0.000 0.177 154 N C 2.016 177.496 175.510 -0.051 0.000 1.018 154 N CA 0.679 53.724 53.050 -0.009 0.000 0.878 154 N CB -0.161 38.315 38.487 -0.019 0.000 0.997 154 N HN 0.483 nan 8.380 nan 0.000 0.433 155 A N 0.996 123.722 122.820 -0.156 0.000 1.855 155 A HA -0.079 4.240 4.320 -0.000 0.000 0.215 155 A C 2.364 179.733 177.584 -0.358 0.000 1.191 155 A CA 1.093 52.973 52.037 -0.262 0.000 0.613 155 A CB -0.890 17.920 19.000 -0.317 0.000 0.829 155 A HN 0.052 nan 8.150 nan 0.000 0.442 156 V N 1.296 121.012 119.914 -0.330 0.000 2.231 156 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 156 V C 2.544 178.611 176.094 -0.045 0.000 1.054 156 V CA 2.386 64.552 62.300 -0.224 0.000 1.015 156 V CB -1.127 30.703 31.823 0.012 0.000 0.638 156 V HN 0.705 nan 8.190 nan 0.000 0.444 157 N N 0.879 119.667 118.700 0.146 0.000 2.192 157 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 157 N C 1.819 177.401 175.510 0.121 0.000 1.013 157 N CA 1.849 55.062 53.050 0.271 0.000 0.863 157 N CB -0.616 38.079 38.487 0.347 0.000 0.990 157 N HN 0.508 nan 8.380 nan 0.000 0.430 158 G N 1.218 110.082 108.800 0.106 0.000 2.421 158 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 158 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 158 G C 1.594 176.631 174.900 0.228 0.000 1.171 158 G CA 0.710 45.965 45.100 0.258 0.000 0.775 158 G HN 0.260 nan 8.290 nan 0.000 0.543 159 I N 0.928 121.496 120.570 -0.003 0.000 2.099 159 I HA -0.144 4.026 4.170 -0.000 0.000 0.239 159 I C 3.028 179.126 176.117 -0.031 0.000 1.066 159 I CA 0.830 62.104 61.300 -0.045 0.000 1.324 159 I CB -1.430 36.468 38.000 -0.170 0.000 1.037 159 I HN 0.031 nan 8.210 nan 0.000 0.401 160 V N 0.993 120.861 119.914 -0.077 0.000 2.282 160 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 160 V C 2.571 178.597 176.094 -0.113 0.000 1.057 160 V CA 2.580 64.812 62.300 -0.113 0.000 1.032 160 V CB -1.197 30.520 31.823 -0.177 0.000 0.645 160 V HN 0.483 nan 8.190 nan 0.000 0.447 161 T N -0.651 113.796 114.554 -0.178 0.000 2.942 161 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 161 T C 1.033 175.370 174.700 -0.605 0.000 1.062 161 T CA 1.142 62.970 62.100 -0.453 0.000 1.139 161 T CB -0.253 68.182 68.868 -0.723 0.000 0.883 161 T HN 0.457 nan 8.240 nan 0.000 0.468 162 F N 1.777 121.713 119.950 -0.023 0.000 2.750 162 F HA 0.274 4.801 4.527 -0.000 0.000 0.297 162 F C 1.298 177.097 175.800 -0.002 0.000 1.138 162 F CA -0.396 57.596 58.000 -0.013 0.000 1.346 162 F CB -0.042 38.941 39.000 -0.029 0.000 0.965 162 F HN 0.085 nan 8.300 nan 0.000 0.514 163 T N -5.881 108.725 114.554 0.086 0.000 3.332 163 T HA 0.042 4.392 4.350 -0.000 0.000 0.304 163 T C 1.129 175.855 174.700 0.044 0.000 0.971 163 T CA -0.124 62.012 62.100 0.060 0.000 0.954 163 T CB -0.784 68.103 68.868 0.031 0.000 1.175 163 T HN 0.229 nan 8.240 nan 0.000 0.519 164 H N 2.661 121.698 119.070 -0.054 0.000 2.554 164 H HA -0.091 4.465 4.556 -0.000 0.000 0.290 164 H C 2.000 177.303 175.328 -0.042 0.000 1.058 164 H CA 1.998 58.007 56.048 -0.066 0.000 1.224 164 H CB 0.201 29.910 29.762 -0.088 0.000 1.359 164 H HN 0.712 nan 8.280 nan 0.000 0.589 165 E N 0.407 120.559 120.200 -0.081 0.000 2.021 165 E HA -0.105 4.245 4.350 -0.000 0.000 0.189 165 E C 1.000 177.536 176.600 -0.108 0.000 0.980 165 E CA 0.338 56.672 56.400 -0.109 0.000 0.803 165 E CB -0.328 29.357 29.700 -0.024 0.000 0.766 165 E HN 0.714 nan 8.360 nan 0.000 0.449 166 Q N 1.824 121.586 119.800 -0.063 0.000 2.370 166 Q HA 0.063 4.403 4.340 -0.000 0.000 0.186 166 Q C 0.043 176.007 176.000 -0.059 0.000 1.093 166 Q CA -0.519 55.253 55.803 -0.050 0.000 1.142 166 Q CB -0.038 28.686 28.738 -0.024 0.000 1.175 166 Q HN 0.141 nan 8.270 nan 0.000 0.625 167 N N -0.037 118.638 118.700 -0.040 0.000 2.414 167 N HA -0.104 4.636 4.740 -0.000 0.000 0.268 167 N C 0.827 176.317 175.510 -0.033 0.000 1.286 167 N CA -0.289 52.740 53.050 -0.036 0.000 0.896 167 N CB 0.306 38.780 38.487 -0.022 0.000 1.093 167 N HN 0.582 nan 8.380 nan 0.000 0.480 168 I N 4.465 125.011 120.570 -0.040 0.000 2.761 168 I HA -0.246 3.923 4.170 -0.000 0.000 0.266 168 I C 1.278 177.382 176.117 -0.022 0.000 1.239 168 I CA 1.180 62.459 61.300 -0.036 0.000 1.451 168 I CB -0.368 37.608 38.000 -0.040 0.000 1.096 168 I HN 0.639 nan 8.210 nan 0.000 0.465 169 N N 0.244 118.935 118.700 -0.015 0.000 2.251 169 N HA -0.109 4.631 4.740 -0.000 0.000 0.181 169 N C 1.798 177.310 175.510 0.003 0.000 1.019 169 N CA 0.797 53.845 53.050 -0.004 0.000 0.862 169 N CB -0.263 38.224 38.487 -0.001 0.000 0.992 169 N HN 0.378 nan 8.380 nan 0.000 0.429 170 E N 1.390 121.591 120.200 0.001 0.000 2.106 170 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 170 E C 1.859 178.466 176.600 0.011 0.000 0.984 170 E CA 0.603 57.008 56.400 0.009 0.000 0.806 170 E CB 0.125 29.828 29.700 0.005 0.000 0.750 170 E HN 0.296 nan 8.360 nan 0.000 0.458 171 R N 0.289 120.788 120.500 -0.002 0.000 2.080 171 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 171 R C 2.458 178.759 176.300 0.001 0.000 1.137 171 R CA 1.412 57.508 56.100 -0.007 0.000 0.943 171 R CB -0.299 29.984 30.300 -0.027 0.000 0.846 171 R HN 0.175 nan 8.270 nan 0.000 0.431 172 I N 1.326 121.897 120.570 0.001 0.000 2.335 172 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 172 I C 2.287 178.432 176.117 0.047 0.000 1.129 172 I CA 1.477 62.787 61.300 0.016 0.000 1.402 172 I CB -0.847 37.162 38.000 0.015 0.000 1.069 172 I HN 0.261 nan 8.210 nan 0.000 0.424 173 K N 1.236 121.663 120.400 0.045 0.000 2.007 173 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 173 K C 2.296 178.948 176.600 0.086 0.000 1.047 173 K CA 1.015 57.340 56.287 0.063 0.000 0.937 173 K CB -0.008 32.521 32.500 0.048 0.000 0.718 173 K HN 0.194 nan 8.250 nan 0.000 0.438 174 L N 0.609 121.876 121.223 0.073 0.000 2.046 174 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 174 L C 2.683 179.633 176.870 0.134 0.000 1.077 174 L CA 0.885 55.782 54.840 0.094 0.000 0.747 174 L CB -0.434 41.664 42.059 0.065 0.000 0.896 174 L HN 0.277 nan 8.230 nan 0.000 0.432 175 M N 0.332 119.992 119.600 0.099 0.000 2.149 175 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 175 M C 1.755 178.174 176.300 0.199 0.000 1.064 175 M CA 1.893 57.265 55.300 0.119 0.000 1.102 175 M CB -0.742 31.881 32.600 0.039 0.000 1.369 175 M HN 0.226 nan 8.290 nan 0.000 0.408 176 N N -0.991 117.821 118.700 0.187 0.000 2.250 176 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 176 N C 1.588 177.253 175.510 0.259 0.000 1.017 176 N CA 0.485 53.694 53.050 0.265 0.000 0.866 176 N CB -0.091 38.549 38.487 0.255 0.000 0.985 176 N HN 0.168 nan 8.380 nan 0.000 0.429 177 K N 1.240 121.764 120.400 0.207 0.000 2.152 177 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 177 K C 1.681 178.390 176.600 0.183 0.000 1.048 177 K CA 1.005 57.401 56.287 0.182 0.000 0.933 177 K CB -0.413 32.176 32.500 0.149 0.000 0.721 177 K HN 0.159 nan 8.250 nan 0.000 0.447 178 F N 1.385 121.390 119.950 0.091 0.000 2.060 178 F HA -0.137 4.390 4.527 -0.000 0.000 0.295 178 F C 2.141 178.013 175.800 0.120 0.000 1.120 178 F CA 1.711 59.768 58.000 0.094 0.000 1.205 178 F CB -0.707 38.321 39.000 0.045 0.000 0.986 178 F HN -0.069 nan 8.300 nan 0.000 0.470 179 S N 0.217 115.853 115.700 -0.106 0.000 2.423 179 S HA -0.314 4.155 4.470 -0.000 0.000 0.238 179 S C 1.917 176.285 174.600 -0.386 0.000 1.028 179 S CA 1.605 59.621 58.200 -0.307 0.000 1.000 179 S CB -0.564 62.363 63.200 -0.455 0.000 0.797 179 S HN 0.647 nan 8.310 nan 0.000 0.487 180 Q N 0.654 120.343 119.800 -0.184 0.000 2.013 180 Q HA 0.043 4.383 4.340 -0.000 0.000 0.195 180 Q C 2.165 178.149 176.000 -0.027 0.000 0.974 180 Q CA 0.751 56.560 55.803 0.010 0.000 0.826 180 Q CB -0.222 28.650 28.738 0.222 0.000 0.895 180 Q HN 0.458 nan 8.270 nan 0.000 0.448 181 I N 0.860 121.413 120.570 -0.029 0.000 2.113 181 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 181 I C 2.365 178.414 176.117 -0.114 0.000 1.057 181 I CA 1.771 63.048 61.300 -0.037 0.000 1.314 181 I CB -0.471 37.534 38.000 0.009 0.000 1.022 181 I HN 0.290 nan 8.210 nan 0.000 0.408 182 F N 1.224 120.937 119.950 -0.396 0.000 2.069 182 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 182 F C 2.355 177.986 175.800 -0.281 0.000 1.113 182 F CA 1.717 59.472 58.000 -0.407 0.000 1.214 182 F CB -0.383 38.167 39.000 -0.749 0.000 0.978 182 F HN -0.108 nan 8.300 nan 0.000 0.474 183 L N 0.095 121.217 121.223 -0.169 0.000 2.079 183 L HA -0.297 4.043 4.340 -0.000 0.000 0.210 183 L C 2.242 179.006 176.870 -0.175 0.000 1.081 183 L CA 1.277 55.981 54.840 -0.227 0.000 0.752 183 L CB -0.710 41.308 42.059 -0.068 0.000 0.896 183 L HN 0.250 nan 8.230 nan 0.000 0.433 184 N N 0.180 118.812 118.700 -0.113 0.000 2.080 184 N HA -0.128 4.612 4.740 -0.000 0.000 0.189 184 N C 1.832 177.258 175.510 -0.141 0.000 1.036 184 N CA 1.536 54.546 53.050 -0.067 0.000 0.846 184 N CB -0.700 37.772 38.487 -0.025 0.000 1.015 184 N HN 0.334 nan 8.380 nan 0.000 0.423 185 G N 1.771 110.436 108.800 -0.226 0.000 2.532 185 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.222 185 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.222 185 G C 1.455 176.169 174.900 -0.311 0.000 1.102 185 G CA 0.351 45.290 45.100 -0.268 0.000 0.742 185 G HN 0.280 nan 8.290 nan 0.000 0.577 186 L N 0.023 121.020 121.223 -0.376 0.000 2.633 186 L HA 0.112 4.452 4.340 -0.000 0.000 0.235 186 L C 0.690 177.479 176.870 -0.136 0.000 1.163 186 L CA 0.116 54.758 54.840 -0.330 0.000 0.859 186 L CB -0.169 41.642 42.059 -0.414 0.000 0.973 186 L HN 0.147 nan 8.230 nan 0.000 0.451 187 S N 0.000 115.649 115.700 -0.085 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 187 S CB 0.000 63.228 63.200 0.047 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517