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 3bos_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLQLSLPVHL PDDETFTSYY PAAGNDELIG ALKSAASGDG VQAIYLWGPV DATA SEQUENCE KSGRTHLIHA ACARANELER RSFYIPLGIH ASISTALLEG LEQFDLICID DATA SEQUENCE DVDAVAGHPL WEEAIFDLYN RVAEQKRGSL IVSASASPXE AGFVLPDLVS DATA SEQUENCE RXHWGLTYQL QPXXDDEKLA ALQRRAAXRG LQLPEDVGRF LLNRXARDLR DATA SEQUENCE TLFDVLDRLD KASXVHQRKL TIPFVKEXLR L 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.308 177.300 0.014 0.000 1.155 11 P CA 0.000 63.107 63.100 0.012 0.000 0.800 11 P CB 0.000 31.706 31.700 0.011 0.000 0.726 12 L N 0.927 122.159 121.223 0.015 0.000 2.543 12 L HA 0.858 5.198 4.340 0.000 0.000 0.265 12 L C -0.144 176.739 176.870 0.021 0.000 0.945 12 L CA -0.512 54.339 54.840 0.018 0.000 0.869 12 L CB 1.303 43.373 42.059 0.019 0.000 1.294 12 L HN 1.023 nan 8.230 nan 0.000 0.405 13 Q N 1.558 121.371 119.800 0.023 0.000 2.296 13 Q HA 0.604 4.944 4.340 0.000 0.000 0.262 13 Q C 0.078 176.097 176.000 0.032 0.000 0.981 13 Q CA -0.130 55.689 55.803 0.026 0.000 0.905 13 Q CB 1.087 29.841 28.738 0.025 0.000 1.186 13 Q HN 0.857 nan 8.270 nan 0.000 0.399 14 L N 2.214 123.458 121.223 0.036 0.000 2.470 14 L HA 0.197 4.537 4.340 0.000 0.000 0.219 14 L C 0.512 177.415 176.870 0.054 0.000 1.071 14 L CA 0.107 54.972 54.840 0.043 0.000 0.850 14 L CB 0.451 42.535 42.059 0.041 0.000 1.040 14 L HN 0.673 nan 8.230 nan 0.000 0.475 15 S N -0.819 114.912 115.700 0.053 0.000 2.588 15 S HA 0.586 5.056 4.470 0.000 0.000 0.269 15 S C -1.397 173.234 174.600 0.052 0.000 1.157 15 S CA -0.796 57.442 58.200 0.063 0.000 0.824 15 S CB 2.278 65.522 63.200 0.074 0.000 1.126 15 S HN -0.048 nan 8.310 nan 0.000 0.464 16 L N 1.835 123.091 121.223 0.054 0.000 2.325 16 L HA 0.725 5.065 4.340 0.000 0.000 0.281 16 L C -2.657 174.239 176.870 0.043 0.000 1.004 16 L CA -1.534 53.332 54.840 0.043 0.000 0.823 16 L CB 0.757 42.840 42.059 0.040 0.000 1.236 16 L HN 0.643 nan 8.230 nan 0.000 0.415 17 P HA 0.302 nan 4.420 nan 0.000 0.266 17 P C -1.077 176.244 177.300 0.035 0.000 1.195 17 P CA -0.171 62.951 63.100 0.036 0.000 0.768 17 P CB 0.790 32.506 31.700 0.026 0.000 0.838 18 V N -0.441 119.494 119.914 0.035 0.000 3.141 18 V HA 0.708 4.828 4.120 0.000 0.000 0.312 18 V C -0.982 175.144 176.094 0.054 0.000 1.157 18 V CA -0.613 61.704 62.300 0.028 0.000 1.041 18 V CB 2.513 34.336 31.823 0.001 0.000 1.071 18 V HN 0.754 nan 8.190 nan 0.000 0.441 19 H N 2.255 121.257 119.070 -0.114 0.000 3.179 19 H HA 0.365 4.921 4.556 -0.000 0.000 0.331 19 H C -1.842 173.331 175.328 -0.257 0.000 1.013 19 H CA -0.574 55.385 56.048 -0.148 0.000 1.430 19 H CB 1.972 31.668 29.762 -0.111 0.000 1.895 19 H HN 0.907 nan 8.280 nan 0.000 0.468 20 L N 7.992 128.788 121.223 -0.711 0.000 2.500 20 L HA 0.259 4.599 4.340 0.000 0.000 0.272 20 L C -2.165 174.177 176.870 -0.880 0.000 1.149 20 L CA -0.890 53.461 54.840 -0.816 0.000 0.897 20 L CB 0.280 41.985 42.059 -0.591 0.000 1.178 20 L HN 0.451 nan 8.230 nan 0.000 0.473 21 P HA 0.069 nan 4.420 nan 0.000 0.267 21 P C -0.401 176.688 177.300 -0.352 0.000 1.209 21 P CA -0.073 62.790 63.100 -0.396 0.000 0.763 21 P CB 0.494 32.004 31.700 -0.316 0.000 0.816 22 D N 1.554 121.827 120.400 -0.212 0.000 2.348 22 D HA -0.147 4.493 4.640 0.000 0.000 0.216 22 D C 0.421 176.629 176.300 -0.154 0.000 0.970 22 D CA 0.757 54.652 54.000 -0.174 0.000 0.889 22 D CB -0.554 40.189 40.800 -0.095 0.000 0.912 22 D HN 0.325 nan 8.370 nan 0.000 0.524 23 D N -0.006 120.296 120.400 -0.163 0.000 2.388 23 D HA 0.009 4.649 4.640 0.000 0.000 0.221 23 D C -0.329 175.830 176.300 -0.234 0.000 1.133 23 D CA -0.291 53.617 54.000 -0.153 0.000 0.831 23 D CB -0.552 40.176 40.800 -0.121 0.000 0.962 23 D HN 0.224 nan 8.370 nan 0.000 0.502 24 E N 0.843 120.840 120.200 -0.339 0.000 2.267 24 E HA 0.276 4.626 4.350 0.000 0.000 0.241 24 E C -0.314 176.048 176.600 -0.396 0.000 0.950 24 E CA -0.326 55.683 56.400 -0.653 0.000 0.776 24 E CB 1.015 30.262 29.700 -0.755 0.000 1.207 24 E HN 0.289 nan 8.360 nan 0.000 0.436 25 T N -2.416 112.064 114.554 -0.124 0.000 2.888 25 T HA 0.339 4.689 4.350 0.000 0.000 0.288 25 T C 0.643 175.336 174.700 -0.012 0.000 1.063 25 T CA -0.702 61.324 62.100 -0.122 0.000 1.010 25 T CB 0.521 69.361 68.868 -0.046 0.000 1.214 25 T HN 0.059 nan 8.240 nan 0.000 0.533 26 F N 0.645 120.638 119.950 0.072 0.000 2.186 26 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 26 F C 2.953 178.791 175.800 0.062 0.000 1.090 26 F CA 1.332 59.348 58.000 0.026 0.000 1.307 26 F CB -1.214 37.768 39.000 -0.030 0.000 1.019 26 F HN 0.604 nan 8.300 nan 0.000 0.489 27 T N -0.900 113.782 114.554 0.213 0.000 2.821 27 T HA -0.159 4.191 4.350 0.000 0.000 0.267 27 T C 2.257 177.026 174.700 0.116 0.000 1.046 27 T CA 1.623 63.802 62.100 0.132 0.000 1.139 27 T CB -0.495 68.424 68.868 0.086 0.000 0.871 27 T HN 0.385 nan 8.240 nan 0.000 0.454 28 S N 0.094 115.874 115.700 0.132 0.000 2.461 28 S HA 0.011 4.481 4.470 0.000 0.000 0.228 28 S C 0.736 175.421 174.600 0.141 0.000 1.005 28 S CA -0.278 57.986 58.200 0.107 0.000 0.942 28 S CB -0.788 62.448 63.200 0.061 0.000 0.776 28 S HN 0.441 nan 8.310 nan 0.000 0.514 29 Y N 2.753 123.053 120.300 0.001 0.000 2.810 29 Y HA 0.118 4.668 4.550 0.000 0.000 0.332 29 Y C 0.215 176.075 175.900 -0.066 0.000 1.243 29 Y CA -1.019 56.936 58.100 -0.240 0.000 1.537 29 Y CB -0.169 38.129 38.460 -0.270 0.000 1.265 29 Y HN 0.354 nan 8.280 nan 0.000 0.572 30 Y N 9.166 129.176 120.300 -0.483 0.000 2.544 30 Y HA 0.207 4.757 4.550 -0.000 0.000 0.330 30 Y C -1.737 174.012 175.900 -0.252 0.000 1.136 30 Y CA -2.715 55.217 58.100 -0.280 0.000 1.417 30 Y CB 0.564 38.882 38.460 -0.236 0.000 1.229 30 Y HN 0.472 nan 8.280 nan 0.000 0.532 31 P HA 0.111 nan 4.420 nan 0.000 0.231 31 P C -0.633 176.460 177.300 -0.346 0.000 1.756 31 P CA 0.072 62.960 63.100 -0.353 0.000 0.990 31 P CB -0.648 30.874 31.700 -0.296 0.000 1.973 32 A N 2.187 124.913 122.820 -0.156 0.000 2.531 32 A HA 0.380 4.700 4.320 0.000 0.000 0.236 32 A C 0.915 178.497 177.584 -0.003 0.000 1.062 32 A CA -0.077 51.970 52.037 0.017 0.000 0.760 32 A CB -0.026 19.024 19.000 0.085 0.000 0.995 32 A HN 0.524 nan 8.150 nan 0.000 0.501 33 A N 1.196 124.019 122.820 0.005 0.000 2.445 33 A HA 0.524 4.844 4.320 0.000 0.000 0.242 33 A C 1.533 179.121 177.584 0.006 0.000 1.075 33 A CA 0.668 52.704 52.037 -0.002 0.000 0.777 33 A CB -0.361 18.641 19.000 0.002 0.000 1.013 33 A HN 2.765 nan 8.150 nan 0.000 0.493 34 G N 0.944 109.742 108.800 -0.003 0.000 2.163 34 G HA2 -0.184 3.776 3.960 0.000 0.000 0.213 34 G HA3 -0.184 3.776 3.960 0.000 0.000 0.213 34 G C 0.222 175.113 174.900 -0.015 0.000 0.991 34 G CA 0.332 45.429 45.100 -0.004 0.000 0.653 34 G HN 0.735 nan 8.290 nan 0.000 0.518 35 N N 0.444 119.130 118.700 -0.022 0.000 2.200 35 N HA 0.194 4.934 4.740 0.000 0.000 0.224 35 N C 0.877 176.323 175.510 -0.107 0.000 1.179 35 N CA 0.550 53.567 53.050 -0.056 0.000 0.877 35 N CB 0.381 38.866 38.487 -0.003 0.000 1.072 35 N HN 0.402 nan 8.380 nan 0.000 0.519 36 D N 1.257 121.603 120.400 -0.089 0.000 2.117 36 D HA -0.163 4.477 4.640 0.000 0.000 0.197 36 D C 1.751 177.951 176.300 -0.166 0.000 0.987 36 D CA 1.070 55.005 54.000 -0.107 0.000 0.829 36 D CB 0.308 41.064 40.800 -0.074 0.000 0.961 36 D HN 0.376 nan 8.370 nan 0.000 0.460 37 E N -0.081 120.011 120.200 -0.180 0.000 2.047 37 E HA -0.160 4.190 4.350 0.000 0.000 0.191 37 E C 1.980 178.269 176.600 -0.517 0.000 0.987 37 E CA 0.372 56.631 56.400 -0.235 0.000 0.799 37 E CB -0.016 29.629 29.700 -0.093 0.000 0.752 37 E HN 0.129 nan 8.360 nan 0.000 0.449 38 L N 1.232 121.988 121.223 -0.779 0.000 2.013 38 L HA -0.217 4.123 4.340 0.000 0.000 0.212 38 L C 2.077 178.675 176.870 -0.452 0.000 1.073 38 L CA 1.649 55.926 54.840 -0.937 0.000 0.753 38 L CB -0.548 41.140 42.059 -0.618 0.000 0.890 38 L HN 0.231 nan 8.230 nan 0.000 0.432 39 I N 0.184 120.563 120.570 -0.318 0.000 2.226 39 I HA -0.175 3.995 4.170 0.000 0.000 0.245 39 I C 2.617 178.523 176.117 -0.352 0.000 1.100 39 I CA 1.390 62.521 61.300 -0.281 0.000 1.374 39 I CB -2.310 35.556 38.000 -0.224 0.000 1.057 39 I HN 0.429 nan 8.210 nan 0.000 0.413 40 G N 0.695 109.323 108.800 -0.286 0.000 2.440 40 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 40 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 40 G C 1.877 176.656 174.900 -0.202 0.000 1.154 40 G CA 1.083 46.039 45.100 -0.239 0.000 0.767 40 G HN 0.489 nan 8.290 nan 0.000 0.552 41 A N 0.647 123.356 122.820 -0.185 0.000 1.877 41 A HA 0.052 4.372 4.320 0.000 0.000 0.216 41 A C 2.464 180.005 177.584 -0.072 0.000 1.186 41 A CA 1.419 53.404 52.037 -0.087 0.000 0.620 41 A CB -0.491 18.496 19.000 -0.022 0.000 0.822 41 A HN 0.355 nan 8.150 nan 0.000 0.443 42 L N -0.756 120.404 121.223 -0.105 0.000 2.042 42 L HA -0.242 4.098 4.340 0.000 0.000 0.210 42 L C 2.619 179.459 176.870 -0.050 0.000 1.076 42 L CA 1.913 56.747 54.840 -0.010 0.000 0.749 42 L CB -0.461 41.658 42.059 0.100 0.000 0.893 42 L HN 0.365 nan 8.230 nan 0.000 0.432 43 K N -0.708 119.499 120.400 -0.321 0.000 2.057 43 K HA -0.181 4.139 4.320 0.000 0.000 0.207 43 K C 2.429 178.959 176.600 -0.117 0.000 1.049 43 K CA 1.604 57.690 56.287 -0.336 0.000 0.931 43 K CB -0.243 31.953 32.500 -0.506 0.000 0.714 43 K HN 0.145 nan 8.250 nan 0.000 0.440 44 S N 0.599 116.242 115.700 -0.095 0.000 2.356 44 S HA -0.143 4.327 4.470 0.000 0.000 0.223 44 S C 2.093 176.696 174.600 0.005 0.000 1.032 44 S CA 1.245 59.421 58.200 -0.039 0.000 1.005 44 S CB -0.210 62.970 63.200 -0.033 0.000 0.867 44 S HN 0.366 nan 8.310 nan 0.000 0.449 45 A N 1.353 124.187 122.820 0.023 0.000 1.902 45 A HA 0.162 4.482 4.320 0.000 0.000 0.217 45 A C 2.456 180.082 177.584 0.070 0.000 1.181 45 A CA 1.936 54.006 52.037 0.056 0.000 0.623 45 A CB -1.369 17.675 19.000 0.073 0.000 0.818 45 A HN 0.789 nan 8.150 nan 0.000 0.443 46 A N -0.957 121.913 122.820 0.084 0.000 1.969 46 A HA 0.003 4.323 4.320 0.000 0.000 0.218 46 A C 2.294 179.928 177.584 0.083 0.000 1.169 46 A CA 1.948 54.052 52.037 0.112 0.000 0.635 46 A CB -0.490 18.628 19.000 0.196 0.000 0.810 46 A HN 0.444 nan 8.150 nan 0.000 0.445 47 S N -2.000 113.733 115.700 0.054 0.000 2.503 47 S HA 0.363 4.833 4.470 0.000 0.000 0.217 47 S C 1.322 175.943 174.600 0.034 0.000 0.999 47 S CA 0.686 58.909 58.200 0.038 0.000 0.914 47 S CB 0.251 63.459 63.200 0.013 0.000 0.782 47 S HN 1.637 nan 8.310 nan 0.000 0.520 48 G N 2.156 110.979 108.800 0.038 0.000 2.160 48 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 48 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 48 G C 0.043 174.959 174.900 0.026 0.000 1.022 48 G CA 0.275 45.398 45.100 0.038 0.000 0.741 48 G HN 0.414 nan 8.290 nan 0.000 0.508 49 D N -0.235 120.175 120.400 0.016 0.000 2.340 49 D HA 0.354 4.994 4.640 0.000 0.000 0.220 49 D C 1.977 178.282 176.300 0.008 0.000 1.039 49 D CA 1.701 55.705 54.000 0.006 0.000 0.866 49 D CB 0.177 40.971 40.800 -0.009 0.000 0.913 49 D HN 1.228 nan 8.370 nan 0.000 0.523 50 G N -0.592 108.219 108.800 0.018 0.000 3.345 50 G HA2 -0.198 3.762 3.960 0.000 0.000 0.199 50 G HA3 -0.198 3.762 3.960 0.000 0.000 0.199 50 G C 0.223 175.137 174.900 0.024 0.000 1.057 50 G CA -0.227 44.886 45.100 0.021 0.000 0.865 50 G HN 0.173 nan 8.290 nan 0.000 0.449 51 V N 2.932 122.859 119.914 0.021 0.000 2.599 51 V HA 0.189 4.309 4.120 0.000 0.000 0.300 51 V C 1.331 177.461 176.094 0.060 0.000 1.034 51 V CA 0.753 63.069 62.300 0.027 0.000 1.115 51 V CB 1.567 33.410 31.823 0.034 0.000 0.934 51 V HN 0.429 nan 8.190 nan 0.000 0.485 52 Q N 3.147 122.992 119.800 0.076 0.000 2.394 52 Q HA 0.379 4.719 4.340 0.000 0.000 0.218 52 Q C 0.507 176.622 176.000 0.191 0.000 0.907 52 Q CA 0.892 56.791 55.803 0.161 0.000 0.919 52 Q CB 1.020 29.933 28.738 0.292 0.000 1.051 52 Q HN 0.853 nan 8.270 nan 0.000 0.538 53 A N 0.640 123.576 122.820 0.192 0.000 2.488 53 A HA 0.697 5.017 4.320 0.000 0.000 0.295 53 A C -1.237 176.474 177.584 0.212 0.000 1.045 53 A CA -0.534 51.643 52.037 0.233 0.000 0.703 53 A CB 1.175 20.439 19.000 0.440 0.000 1.271 53 A HN 0.122 nan 8.150 nan 0.000 0.400 54 I N 1.539 122.234 120.570 0.209 0.000 2.582 54 I HA 0.368 4.538 4.170 0.000 0.000 0.292 54 I C -1.445 174.841 176.117 0.283 0.000 1.066 54 I CA -0.656 60.790 61.300 0.243 0.000 1.053 54 I CB 2.346 40.474 38.000 0.214 0.000 1.241 54 I HN 0.730 nan 8.210 nan 0.000 0.421 55 Y N 7.471 127.877 120.300 0.176 0.000 2.338 55 Y HA 0.659 5.209 4.550 0.000 0.000 0.328 55 Y C -1.166 174.878 175.900 0.241 0.000 0.965 55 Y CA -1.007 57.200 58.100 0.179 0.000 1.208 55 Y CB 1.228 39.758 38.460 0.117 0.000 1.132 55 Y HN 0.421 nan 8.280 nan 0.000 0.469 56 L N 5.684 127.020 121.223 0.189 0.000 2.329 56 L HA 0.794 5.134 4.340 0.000 0.000 0.279 56 L C -1.306 175.687 176.870 0.206 0.000 1.014 56 L CA -0.674 54.303 54.840 0.228 0.000 0.814 56 L CB 1.627 43.762 42.059 0.127 0.000 1.257 56 L HN 0.689 nan 8.230 nan 0.000 0.424 57 W N 2.389 123.778 121.300 0.148 0.000 3.033 57 W HA 0.930 5.590 4.660 -0.000 0.000 0.336 57 W C -0.777 175.816 176.519 0.123 0.000 1.173 57 W CA -0.768 56.650 57.345 0.122 0.000 1.185 57 W CB 1.313 30.921 29.460 0.246 0.000 1.425 57 W HN 0.947 nan 8.180 nan 0.000 0.536 58 G N 1.349 110.328 108.800 0.298 0.000 2.441 58 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 58 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 58 G C -3.355 171.669 174.900 0.206 0.000 1.393 58 G CA -1.064 44.103 45.100 0.112 0.000 0.796 58 G HN 0.280 nan 8.290 nan 0.000 0.494 59 P HA 0.353 nan 4.420 nan 0.000 0.274 59 P C 0.478 177.831 177.300 0.090 0.000 1.246 59 P CA -0.254 62.920 63.100 0.123 0.000 0.795 59 P CB 1.366 33.123 31.700 0.094 0.000 1.006 60 V N 2.762 122.720 119.914 0.075 0.000 2.694 60 V HA -0.076 4.044 4.120 0.000 0.000 0.306 60 V C 1.113 177.236 176.094 0.048 0.000 1.054 60 V CA 0.694 63.029 62.300 0.058 0.000 1.161 60 V CB -0.997 30.853 31.823 0.045 0.000 0.916 60 V HN 0.708 nan 8.190 nan 0.000 0.490 61 K N 2.434 122.864 120.400 0.050 0.000 3.446 61 K HA -0.188 4.132 4.320 0.000 0.000 0.312 61 K C 1.283 177.914 176.600 0.052 0.000 1.329 61 K CA 1.008 57.324 56.287 0.048 0.000 0.935 61 K CB -2.197 30.319 32.500 0.026 0.000 1.281 61 K HN 1.013 nan 8.250 nan 0.000 0.457 62 S N -0.542 115.195 115.700 0.062 0.000 2.461 62 S HA 0.142 4.613 4.470 0.000 0.000 0.228 62 S C 1.408 176.073 174.600 0.108 0.000 1.005 62 S CA 0.957 59.195 58.200 0.063 0.000 0.942 62 S CB 0.708 63.941 63.200 0.055 0.000 0.776 62 S HN 0.877 nan 8.310 nan 0.000 0.514 63 G N 0.877 109.763 108.800 0.143 0.000 2.174 63 G HA2 -0.134 3.826 3.960 0.000 0.000 0.140 63 G HA3 -0.134 3.826 3.960 0.000 0.000 0.140 63 G C 0.716 175.742 174.900 0.210 0.000 1.031 63 G CA -0.011 45.245 45.100 0.259 0.000 0.728 63 G HN 0.406 nan 8.290 nan 0.000 0.496 64 R N 0.052 120.621 120.500 0.113 0.000 2.066 64 R HA 0.024 4.364 4.340 0.000 0.000 0.232 64 R C 2.666 178.973 176.300 0.012 0.000 1.131 64 R CA 2.055 58.187 56.100 0.053 0.000 0.955 64 R CB -0.538 29.787 30.300 0.043 0.000 0.851 64 R HN 0.295 nan 8.270 nan 0.000 0.432 65 T N -0.274 114.277 114.554 -0.006 0.000 2.746 65 T HA -0.198 4.152 4.350 0.000 0.000 0.267 65 T C 1.595 176.157 174.700 -0.230 0.000 1.039 65 T CA 1.647 63.650 62.100 -0.162 0.000 1.142 65 T CB -0.367 68.406 68.868 -0.158 0.000 0.866 65 T HN 0.468 nan 8.240 nan 0.000 0.444 66 H N 0.619 119.640 119.070 -0.082 0.000 2.289 66 H HA -0.024 4.532 4.556 0.000 0.000 0.296 66 H C 2.110 177.365 175.328 -0.120 0.000 1.091 66 H CA 1.368 57.417 56.048 0.002 0.000 1.274 66 H CB -0.223 29.653 29.762 0.191 0.000 1.364 66 H HN 0.223 nan 8.280 nan 0.000 0.490 67 L N 0.033 121.292 121.223 0.061 0.000 2.093 67 L HA -0.152 4.188 4.340 0.000 0.000 0.208 67 L C 2.540 179.333 176.870 -0.129 0.000 1.085 67 L CA 0.862 55.614 54.840 -0.148 0.000 0.755 67 L CB -0.247 41.689 42.059 -0.204 0.000 0.904 67 L HN 0.416 nan 8.230 nan 0.000 0.435 68 I N -0.712 119.809 120.570 -0.080 0.000 2.163 68 I HA -0.362 3.808 4.170 0.000 0.000 0.243 68 I C 2.455 178.539 176.117 -0.055 0.000 1.085 68 I CA 1.568 62.842 61.300 -0.043 0.000 1.347 68 I CB -0.464 37.542 38.000 0.010 0.000 1.044 68 I HN 0.319 nan 8.210 nan 0.000 0.408 69 H N 0.192 119.164 119.070 -0.163 0.000 2.319 69 H HA -0.197 4.359 4.556 0.000 0.000 0.297 69 H C 2.356 177.499 175.328 -0.308 0.000 1.097 69 H CA 1.059 56.940 56.048 -0.277 0.000 1.285 69 H CB -0.042 29.518 29.762 -0.337 0.000 1.368 69 H HN 0.411 nan 8.280 nan 0.000 0.495 70 A N 1.060 123.718 122.820 -0.270 0.000 1.933 70 A HA -0.157 4.163 4.320 0.000 0.000 0.218 70 A C 2.551 179.776 177.584 -0.597 0.000 1.175 70 A CA 1.430 53.098 52.037 -0.615 0.000 0.628 70 A CB -0.881 17.441 19.000 -1.130 0.000 0.814 70 A HN 0.490 nan 8.150 nan 0.000 0.444 71 A N -0.897 121.724 122.820 -0.332 0.000 1.877 71 A HA -0.163 4.157 4.320 0.000 0.000 0.216 71 A C 2.326 179.930 177.584 0.034 0.000 1.186 71 A CA 1.660 53.720 52.037 0.038 0.000 0.620 71 A CB -1.314 17.761 19.000 0.125 0.000 0.822 71 A HN 0.603 nan 8.150 nan 0.000 0.443 72 C N -0.942 118.352 119.300 -0.010 0.000 2.413 72 C HA 0.009 4.469 4.460 0.000 0.000 0.276 72 C C 3.328 178.299 174.990 -0.031 0.000 1.236 72 C CA 0.829 59.844 59.018 -0.004 0.000 1.735 72 C CB -1.435 26.291 27.740 -0.023 0.000 2.031 72 C HN 0.704 nan 8.230 nan 0.000 0.474 73 A N 0.763 123.530 122.820 -0.088 0.000 1.883 73 A HA -0.249 4.071 4.320 0.000 0.000 0.217 73 A C 2.146 179.718 177.584 -0.020 0.000 1.186 73 A CA 2.387 54.370 52.037 -0.089 0.000 0.624 73 A CB -0.585 18.327 19.000 -0.146 0.000 0.822 73 A HN 0.522 nan 8.150 nan 0.000 0.444 74 R N 0.198 120.714 120.500 0.026 0.000 2.073 74 R HA -0.025 4.315 4.340 0.000 0.000 0.234 74 R C 2.189 178.539 176.300 0.083 0.000 1.134 74 R CA 2.106 58.272 56.100 0.110 0.000 0.952 74 R CB -1.142 29.322 30.300 0.274 0.000 0.850 74 R HN 0.393 nan 8.270 nan 0.000 0.433 75 A N 0.834 123.703 122.820 0.082 0.000 1.883 75 A HA -0.211 4.109 4.320 0.000 0.000 0.217 75 A C 1.883 179.502 177.584 0.057 0.000 1.186 75 A CA 1.991 54.072 52.037 0.075 0.000 0.624 75 A CB -0.776 18.277 19.000 0.088 0.000 0.822 75 A HN 0.501 nan 8.150 nan 0.000 0.444 76 N N 0.289 119.013 118.700 0.039 0.000 2.166 76 N HA -0.163 4.577 4.740 0.000 0.000 0.186 76 N C 1.706 177.229 175.510 0.021 0.000 1.019 76 N CA 1.673 54.740 53.050 0.027 0.000 0.856 76 N CB -0.504 37.983 38.487 -0.000 0.000 0.993 76 N HN 0.869 nan 8.380 nan 0.000 0.426 77 E N 0.752 120.964 120.200 0.020 0.000 2.150 77 E HA -0.097 4.253 4.350 0.000 0.000 0.193 77 E C 1.349 177.964 176.600 0.024 0.000 0.985 77 E CA 0.746 57.157 56.400 0.019 0.000 0.814 77 E CB -0.428 29.284 29.700 0.020 0.000 0.752 77 E HN 0.296 nan 8.360 nan 0.000 0.466 78 L N 0.889 122.131 121.223 0.032 0.000 2.599 78 L HA 0.084 4.424 4.340 0.000 0.000 0.230 78 L C 0.242 177.129 176.870 0.030 0.000 1.141 78 L CA 0.381 55.239 54.840 0.031 0.000 0.877 78 L CB -0.571 41.510 42.059 0.037 0.000 1.009 78 L HN 0.139 nan 8.230 nan 0.000 0.447 79 E N -0.010 120.208 120.200 0.030 0.000 2.722 79 E HA -0.230 4.120 4.350 0.000 0.000 0.265 79 E C 0.194 176.817 176.600 0.039 0.000 1.081 79 E CA 0.363 56.782 56.400 0.031 0.000 0.781 79 E CB -0.955 28.758 29.700 0.022 0.000 1.372 79 E HN 0.549 nan 8.360 nan 0.000 0.423 80 R N 0.419 120.950 120.500 0.052 0.000 2.459 80 R HA 0.420 4.760 4.340 0.000 0.000 0.281 80 R C 0.259 176.619 176.300 0.101 0.000 1.050 80 R CA -0.467 55.673 56.100 0.067 0.000 1.055 80 R CB 0.853 31.196 30.300 0.071 0.000 1.045 80 R HN 0.006 nan 8.270 nan 0.000 0.495 81 R N 0.940 121.518 120.500 0.130 0.000 2.221 81 R HA 0.185 4.525 4.340 0.000 0.000 0.327 81 R C -0.350 176.183 176.300 0.388 0.000 1.033 81 R CA -0.237 56.000 56.100 0.228 0.000 0.887 81 R CB 1.275 31.652 30.300 0.127 0.000 1.057 81 R HN 0.688 nan 8.270 nan 0.000 0.455 82 S N 2.368 118.288 115.700 0.367 0.000 2.568 82 S HA 0.642 5.112 4.470 0.000 0.000 0.302 82 S C -0.923 173.767 174.600 0.150 0.000 1.082 82 S CA -0.788 57.563 58.200 0.253 0.000 1.009 82 S CB 1.607 64.884 63.200 0.128 0.000 1.069 82 S HN 0.469 nan 8.310 nan 0.000 0.500 83 F N 1.868 121.643 119.950 -0.291 0.000 2.557 83 F HA 0.552 5.079 4.527 0.000 0.000 0.316 83 F C -1.621 174.075 175.800 -0.173 0.000 1.141 83 F CA -0.974 56.745 58.000 -0.469 0.000 0.922 83 F CB 1.723 39.988 39.000 -1.225 0.000 1.194 83 F HN 0.816 nan 8.300 nan 0.000 0.443 84 Y N 7.207 127.088 120.300 -0.699 0.000 2.328 84 Y HA 0.730 5.280 4.550 -0.000 0.000 0.337 84 Y C -1.327 174.275 175.900 -0.496 0.000 0.966 84 Y CA -0.959 56.886 58.100 -0.426 0.000 1.136 84 Y CB 0.971 39.267 38.460 -0.273 0.000 1.170 84 Y HN 0.461 nan 8.280 nan 0.000 0.470 85 I N 9.559 129.640 120.570 -0.815 0.000 2.382 85 I HA 0.352 4.522 4.170 0.000 0.000 0.286 85 I C -2.470 173.187 176.117 -0.765 0.000 1.002 85 I CA -2.179 58.770 61.300 -0.584 0.000 1.135 85 I CB 1.993 39.862 38.000 -0.219 0.000 1.288 85 I HN 0.497 nan 8.210 nan 0.000 0.448 86 P HA 0.119 nan 4.420 nan 0.000 0.274 86 P C 0.319 177.490 177.300 -0.215 0.000 1.504 86 P CA -0.429 62.457 63.100 -0.357 0.000 1.011 86 P CB 1.333 32.986 31.700 -0.079 0.000 1.366 87 L N 3.718 124.800 121.223 -0.234 0.000 2.551 87 L HA 0.097 4.437 4.340 0.000 0.000 0.228 87 L C 2.255 179.054 176.870 -0.119 0.000 1.153 87 L CA 1.286 55.979 54.840 -0.244 0.000 0.851 87 L CB -1.383 40.474 42.059 -0.335 0.000 0.959 87 L HN 0.363 nan 8.230 nan 0.000 0.451 88 G N 0.536 109.296 108.800 -0.066 0.000 2.475 88 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 88 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 88 G C 1.304 176.182 174.900 -0.038 0.000 1.125 88 G CA 1.039 46.138 45.100 -0.002 0.000 0.755 88 G HN 0.637 nan 8.290 nan 0.000 0.565 89 I N -0.883 119.641 120.570 -0.077 0.000 3.864 89 I HA 0.324 4.494 4.170 0.000 0.000 0.326 89 I C 1.713 177.744 176.117 -0.143 0.000 1.444 89 I CA -0.079 61.151 61.300 -0.118 0.000 1.195 89 I CB -0.545 37.422 38.000 -0.055 0.000 1.124 89 I HN 0.256 nan 8.210 nan 0.000 0.407 90 H N 0.863 119.855 119.070 -0.129 0.000 2.460 90 H HA -0.092 4.463 4.556 -0.000 0.000 0.297 90 H C 2.016 177.389 175.328 0.074 0.000 1.103 90 H CA 1.384 57.358 56.048 -0.124 0.000 1.292 90 H CB -0.468 29.050 29.762 -0.406 0.000 1.376 90 H HN 0.439 nan 8.280 nan 0.000 0.531 91 A N 0.225 122.803 122.820 -0.402 0.000 2.076 91 A HA -0.103 4.217 4.320 0.000 0.000 0.220 91 A C 2.115 179.701 177.584 0.004 0.000 1.160 91 A CA 1.600 53.551 52.037 -0.143 0.000 0.653 91 A CB -0.329 18.549 19.000 -0.202 0.000 0.801 91 A HN 0.489 nan 8.150 nan 0.000 0.455 92 S N -1.261 114.445 115.700 0.011 0.000 2.629 92 S HA 0.380 4.850 4.470 0.000 0.000 0.236 92 S C 0.313 174.969 174.600 0.094 0.000 1.010 92 S CA -0.082 58.145 58.200 0.046 0.000 0.981 92 S CB -0.226 62.984 63.200 0.016 0.000 0.919 92 S HN 0.621 nan 8.310 nan 0.000 0.514 93 I N -1.903 118.764 120.570 0.161 0.000 3.002 93 I HA 0.792 4.962 4.170 0.000 0.000 0.310 93 I C -0.471 175.844 176.117 0.330 0.000 1.087 93 I CA -0.934 60.503 61.300 0.227 0.000 1.017 93 I CB 2.059 40.203 38.000 0.240 0.000 1.226 93 I HN -0.082 nan 8.210 nan 0.000 0.443 94 S N 0.438 116.278 115.700 0.234 0.000 2.578 94 S HA 0.375 4.845 4.470 0.000 0.000 0.301 94 S C 0.997 175.514 174.600 -0.139 0.000 1.091 94 S CA 0.096 58.327 58.200 0.051 0.000 1.032 94 S CB 1.551 64.759 63.200 0.013 0.000 1.064 94 S HN 0.900 nan 8.310 nan 0.000 0.508 95 T N 1.548 115.737 114.554 -0.609 0.000 2.929 95 T HA -0.042 4.308 4.350 0.000 0.000 0.271 95 T C 1.866 176.412 174.700 -0.257 0.000 1.085 95 T CA 1.165 62.803 62.100 -0.770 0.000 1.125 95 T CB -0.685 67.694 68.868 -0.814 0.000 0.874 95 T HN 0.771 nan 8.240 nan 0.000 0.494 96 A N 1.343 124.071 122.820 -0.153 0.000 2.076 96 A HA 0.088 4.408 4.320 0.000 0.000 0.220 96 A C 2.225 179.798 177.584 -0.018 0.000 1.160 96 A CA 1.345 53.342 52.037 -0.067 0.000 0.653 96 A CB -0.855 18.119 19.000 -0.043 0.000 0.801 96 A HN 0.500 nan 8.150 nan 0.000 0.455 97 L N -0.318 120.922 121.223 0.028 0.000 2.131 97 L HA -0.082 4.258 4.340 0.000 0.000 0.210 97 L C 2.015 178.913 176.870 0.046 0.000 1.092 97 L CA 1.544 56.429 54.840 0.074 0.000 0.759 97 L CB -0.382 41.785 42.059 0.181 0.000 0.903 97 L HN 0.425 nan 8.230 nan 0.000 0.435 98 L N -0.838 120.422 121.223 0.061 0.000 2.465 98 L HA -0.037 4.303 4.340 0.000 0.000 0.224 98 L C 0.627 177.497 176.870 0.000 0.000 1.145 98 L CA 0.116 54.986 54.840 0.050 0.000 0.834 98 L CB -0.480 41.633 42.059 0.091 0.000 0.944 98 L HN 0.302 nan 8.230 nan 0.000 0.451 99 E N -0.411 119.779 120.200 -0.016 0.000 2.313 99 E HA 0.368 4.718 4.350 0.000 0.000 0.272 99 E C 0.916 177.499 176.600 -0.029 0.000 1.038 99 E CA 0.347 56.732 56.400 -0.024 0.000 0.863 99 E CB 0.977 30.660 29.700 -0.029 0.000 1.060 99 E HN 0.166 nan 8.360 nan 0.000 0.402 100 G N 1.813 110.599 108.800 -0.024 0.000 2.143 100 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 100 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 100 G C 0.469 175.369 174.900 0.000 0.000 0.991 100 G CA 0.089 45.174 45.100 -0.025 0.000 0.689 100 G HN 0.476 nan 8.290 nan 0.000 0.522 101 L N -0.054 121.191 121.223 0.036 0.000 2.645 101 L HA 0.398 4.739 4.340 0.000 0.000 0.234 101 L C 2.481 179.464 176.870 0.188 0.000 1.165 101 L CA 0.812 55.770 54.840 0.197 0.000 0.944 101 L CB -0.538 41.568 42.059 0.078 0.000 1.149 101 L HN 0.425 nan 8.230 nan 0.000 0.446 102 E N 0.008 120.228 120.200 0.032 0.000 2.274 102 E HA -0.179 4.171 4.350 0.000 0.000 0.194 102 E C 2.191 178.745 176.600 -0.077 0.000 0.996 102 E CA 1.187 57.581 56.400 -0.010 0.000 0.840 102 E CB -0.612 29.069 29.700 -0.032 0.000 0.772 102 E HN 0.648 nan 8.360 nan 0.000 0.491 103 Q N -0.917 118.754 119.800 -0.214 0.000 2.508 103 Q HA 0.262 4.602 4.340 0.000 0.000 0.214 103 Q C 0.490 176.171 176.000 -0.532 0.000 0.979 103 Q CA 0.817 56.358 55.803 -0.436 0.000 0.911 103 Q CB -0.786 27.544 28.738 -0.681 0.000 0.969 103 Q HN 0.642 nan 8.270 nan 0.000 0.504 104 F N 0.040 119.983 119.950 -0.012 0.000 2.443 104 F HA 0.335 4.862 4.527 0.000 0.000 0.335 104 F C 0.749 176.566 175.800 0.028 0.000 1.104 104 F CA -1.478 56.535 58.000 0.022 0.000 1.013 104 F CB 2.138 41.164 39.000 0.044 0.000 1.136 104 F HN 0.041 nan 8.300 nan 0.000 0.470 105 D N 1.425 121.958 120.400 0.222 0.000 2.194 105 D HA 0.000 4.640 4.640 0.000 0.000 0.204 105 D C 0.035 176.427 176.300 0.153 0.000 0.964 105 D CA 1.272 55.360 54.000 0.146 0.000 0.846 105 D CB 0.495 41.363 40.800 0.112 0.000 0.962 105 D HN 0.175 nan 8.370 nan 0.000 0.490 106 L N 0.773 122.112 121.223 0.193 0.000 2.438 106 L HA 0.412 4.752 4.340 0.000 0.000 0.270 106 L C -1.496 175.445 176.870 0.119 0.000 0.972 106 L CA -0.497 54.424 54.840 0.136 0.000 0.831 106 L CB 2.119 44.249 42.059 0.118 0.000 1.273 106 L HN -0.236 nan 8.230 nan 0.000 0.405 107 I N 4.342 124.953 120.570 0.067 0.000 2.406 107 I HA 0.460 4.630 4.170 0.000 0.000 0.290 107 I C -0.904 175.212 176.117 -0.003 0.000 0.999 107 I CA -0.443 60.870 61.300 0.022 0.000 1.124 107 I CB 1.663 39.666 38.000 0.005 0.000 1.289 107 I HN 0.530 nan 8.210 nan 0.000 0.441 108 C N 7.000 126.288 119.300 -0.020 0.000 2.379 108 C HA 0.587 5.047 4.460 0.000 0.000 0.323 108 C C 0.090 174.978 174.990 -0.171 0.000 1.262 108 C CA -0.699 58.290 59.018 -0.049 0.000 1.581 108 C CB 0.618 28.384 27.740 0.044 0.000 2.221 108 C HN 0.537 nan 8.230 nan 0.000 0.497 109 I N 2.810 123.281 120.570 -0.164 0.000 2.405 109 I HA 0.212 4.382 4.170 0.000 0.000 0.280 109 I C -0.392 175.596 176.117 -0.216 0.000 1.027 109 I CA 0.071 61.239 61.300 -0.218 0.000 1.161 109 I CB 0.690 38.612 38.000 -0.130 0.000 1.300 109 I HN 0.568 nan 8.210 nan 0.000 0.463 110 D N 6.225 126.432 120.400 -0.321 0.000 2.304 110 D HA 0.059 4.699 4.640 0.000 0.000 0.250 110 D C 0.156 176.366 176.300 -0.149 0.000 1.107 110 D CA 0.554 54.438 54.000 -0.194 0.000 0.885 110 D CB 0.837 41.534 40.800 -0.171 0.000 1.192 110 D HN 0.497 nan 8.370 nan 0.000 0.436 111 D N 2.143 122.490 120.400 -0.088 0.000 2.699 111 D HA -0.175 4.465 4.640 0.000 0.000 0.239 111 D C 1.237 177.499 176.300 -0.063 0.000 1.136 111 D CA 0.193 54.157 54.000 -0.059 0.000 0.668 111 D CB -1.184 39.589 40.800 -0.045 0.000 1.060 111 D HN 0.241 nan 8.370 nan 0.000 0.429 112 V N 1.127 121.017 119.914 -0.039 0.000 2.568 112 V HA -0.279 3.841 4.120 0.000 0.000 0.253 112 V C 2.028 178.246 176.094 0.207 0.000 1.072 112 V CA 2.617 64.945 62.300 0.048 0.000 1.084 112 V CB -0.020 31.850 31.823 0.077 0.000 0.676 112 V HN 0.351 nan 8.190 nan 0.000 0.469 113 D N 0.255 120.759 120.400 0.174 0.000 2.371 113 D HA -0.024 4.616 4.640 0.000 0.000 0.221 113 D C 1.882 178.093 176.300 -0.148 0.000 0.986 113 D CA 1.031 55.020 54.000 -0.020 0.000 0.899 113 D CB -0.254 40.531 40.800 -0.025 0.000 0.902 113 D HN 0.501 nan 8.370 nan 0.000 0.530 114 A N 0.832 123.584 122.820 -0.113 0.000 2.024 114 A HA -0.065 4.255 4.320 0.000 0.000 0.220 114 A C 2.077 179.459 177.584 -0.336 0.000 1.164 114 A CA 1.739 53.682 52.037 -0.157 0.000 0.643 114 A CB -0.460 18.489 19.000 -0.085 0.000 0.806 114 A HN 0.410 nan 8.150 nan 0.000 0.451 115 V N -4.336 115.376 119.914 -0.338 0.000 3.176 115 V HA 0.685 4.805 4.120 0.000 0.000 0.332 115 V C 0.706 176.742 176.094 -0.097 0.000 1.414 115 V CA -0.380 61.722 62.300 -0.330 0.000 1.133 115 V CB -0.959 30.533 31.823 -0.551 0.000 1.088 115 V HN 0.584 nan 8.190 nan 0.000 0.473 116 A N 0.978 123.619 122.820 -0.298 0.000 2.548 116 A HA 0.506 4.826 4.320 0.000 0.000 0.247 116 A C 1.679 179.126 177.584 -0.228 0.000 1.067 116 A CA 1.024 52.692 52.037 -0.614 0.000 0.757 116 A CB -0.654 17.688 19.000 -1.097 0.000 0.996 116 A HN 2.054 nan 8.150 nan 0.000 0.504 117 G N 0.887 109.650 108.800 -0.061 0.000 2.217 117 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 117 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 117 G C 0.316 175.270 174.900 0.090 0.000 0.990 117 G CA 0.410 45.515 45.100 0.009 0.000 0.627 117 G HN 1.332 nan 8.290 nan 0.000 0.522 118 H N 2.687 121.796 119.070 0.064 0.000 2.782 118 H HA 0.377 4.933 4.556 0.000 0.000 0.285 118 H C -0.991 174.430 175.328 0.155 0.000 1.093 118 H CA -1.217 54.904 56.048 0.121 0.000 1.410 118 H CB 1.800 31.679 29.762 0.195 0.000 1.439 118 H HN 0.167 nan 8.280 nan 0.000 0.469 119 P HA -0.115 nan 4.420 nan 0.000 0.221 119 P C 1.548 178.989 177.300 0.235 0.000 1.150 119 P CA 0.726 63.937 63.100 0.185 0.000 0.800 119 P CB 0.602 32.343 31.700 0.070 0.000 0.787 120 L N -2.664 118.772 121.223 0.354 0.000 2.068 120 L HA -0.014 4.326 4.340 0.000 0.000 0.204 120 L C 2.754 179.631 176.870 0.011 0.000 1.076 120 L CA 1.375 56.294 54.840 0.133 0.000 0.753 120 L CB -1.228 40.880 42.059 0.082 0.000 0.910 120 L HN -0.049 nan 8.230 nan 0.000 0.439 121 W N 1.132 122.459 121.300 0.044 0.000 2.358 121 W HA -0.154 4.506 4.660 0.000 0.000 0.303 121 W C 2.600 179.178 176.519 0.097 0.000 1.208 121 W CA 0.960 58.284 57.345 -0.035 0.000 1.274 121 W CB -0.095 29.244 29.460 -0.203 0.000 1.138 121 W HN 0.138 nan 8.180 nan 0.000 0.515 122 E N -0.028 120.393 120.200 0.369 0.000 2.077 122 E HA -0.262 4.088 4.350 0.000 0.000 0.193 122 E C 1.890 178.638 176.600 0.247 0.000 0.989 122 E CA 1.467 58.049 56.400 0.304 0.000 0.800 122 E CB -0.296 29.567 29.700 0.271 0.000 0.746 122 E HN 0.403 nan 8.360 nan 0.000 0.452 123 E N 0.574 120.892 120.200 0.197 0.000 2.072 123 E HA -0.171 4.179 4.350 0.000 0.000 0.191 123 E C 2.016 178.743 176.600 0.212 0.000 0.985 123 E CA 0.916 57.438 56.400 0.203 0.000 0.801 123 E CB -0.026 29.753 29.700 0.131 0.000 0.750 123 E HN 0.210 nan 8.360 nan 0.000 0.452 124 A N 0.867 123.768 122.820 0.134 0.000 1.902 124 A HA -0.154 4.166 4.320 0.000 0.000 0.217 124 A C 2.129 179.811 177.584 0.163 0.000 1.181 124 A CA 1.273 53.365 52.037 0.091 0.000 0.623 124 A CB -0.562 18.422 19.000 -0.027 0.000 0.818 124 A HN 0.327 nan 8.150 nan 0.000 0.443 125 I N -1.813 118.910 120.570 0.255 0.000 2.252 125 I HA -0.192 3.978 4.170 0.000 0.000 0.245 125 I C 2.333 178.666 176.117 0.361 0.000 1.102 125 I CA 1.352 62.824 61.300 0.286 0.000 1.385 125 I CB -0.361 37.828 38.000 0.315 0.000 1.064 125 I HN 0.442 nan 8.210 nan 0.000 0.414 126 F N 2.417 122.471 119.950 0.173 0.000 2.095 126 F HA -0.283 4.245 4.527 0.000 0.000 0.298 126 F C 2.099 177.966 175.800 0.112 0.000 1.104 126 F CA 1.873 59.941 58.000 0.114 0.000 1.232 126 F CB -0.535 38.482 39.000 0.029 0.000 0.987 126 F HN 0.081 nan 8.300 nan 0.000 0.475 127 D N 0.482 120.826 120.400 -0.094 0.000 2.149 127 D HA -0.183 4.457 4.640 0.000 0.000 0.198 127 D C 2.283 178.496 176.300 -0.146 0.000 0.990 127 D CA 1.423 55.293 54.000 -0.216 0.000 0.839 127 D CB -0.683 40.082 40.800 -0.058 0.000 0.948 127 D HN 0.355 nan 8.370 nan 0.000 0.460 128 L N -0.188 121.013 121.223 -0.036 0.000 2.017 128 L HA -0.178 4.162 4.340 0.000 0.000 0.208 128 L C 2.050 178.870 176.870 -0.084 0.000 1.073 128 L CA 1.559 56.370 54.840 -0.048 0.000 0.745 128 L CB -0.858 41.185 42.059 -0.026 0.000 0.894 128 L HN 0.007 nan 8.230 nan 0.000 0.432 129 Y N 0.417 120.650 120.300 -0.112 0.000 2.114 129 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 129 Y C 2.601 178.355 175.900 -0.243 0.000 1.165 129 Y CA 2.141 60.163 58.100 -0.130 0.000 1.148 129 Y CB -0.595 37.801 38.460 -0.106 0.000 0.972 129 Y HN 0.366 nan 8.280 nan 0.000 0.504 130 N N -0.075 118.498 118.700 -0.213 0.000 2.104 130 N HA -0.161 4.580 4.740 0.000 0.000 0.190 130 N C 1.867 177.263 175.510 -0.190 0.000 1.024 130 N CA 1.438 54.308 53.050 -0.300 0.000 0.853 130 N CB -0.412 37.810 38.487 -0.443 0.000 1.008 130 N HN 0.384 nan 8.380 nan 0.000 0.424 131 R N 0.380 120.794 120.500 -0.144 0.000 2.075 131 R HA 0.003 4.343 4.340 0.000 0.000 0.232 131 R C 2.184 178.448 176.300 -0.061 0.000 1.126 131 R CA 0.808 56.853 56.100 -0.091 0.000 0.963 131 R CB -0.488 29.770 30.300 -0.071 0.000 0.858 131 R HN 0.048 nan 8.270 nan 0.000 0.435 132 V N 1.045 120.924 119.914 -0.057 0.000 2.343 132 V HA -0.228 3.892 4.120 0.000 0.000 0.247 132 V C 2.316 178.418 176.094 0.012 0.000 1.051 132 V CA 2.034 64.324 62.300 -0.016 0.000 1.036 132 V CB -0.579 31.225 31.823 -0.031 0.000 0.654 132 V HN 0.407 nan 8.190 nan 0.000 0.451 133 A N -0.376 122.420 122.820 -0.040 0.000 2.167 133 A HA -0.104 4.216 4.320 0.000 0.000 0.214 133 A C 2.084 179.646 177.584 -0.038 0.000 1.151 133 A CA 1.242 53.248 52.037 -0.051 0.000 0.735 133 A CB -0.359 18.371 19.000 -0.450 0.000 0.802 133 A HN 0.531 nan 8.150 nan 0.000 0.467 134 E N 0.378 120.543 120.200 -0.057 0.000 2.204 134 E HA -0.133 4.217 4.350 0.000 0.000 0.195 134 E C 0.883 177.482 176.600 -0.002 0.000 0.990 134 E CA 1.320 57.693 56.400 -0.045 0.000 0.821 134 E CB -0.016 29.651 29.700 -0.055 0.000 0.750 134 E HN 0.724 nan 8.360 nan 0.000 0.477 135 Q N -2.476 117.336 119.800 0.020 0.000 2.590 135 Q HA 0.191 4.531 4.340 0.000 0.000 0.295 135 Q C 0.454 176.488 176.000 0.056 0.000 0.973 135 Q CA -0.451 55.373 55.803 0.034 0.000 0.768 135 Q CB 0.939 29.688 28.738 0.018 0.000 1.479 135 Q HN -0.142 nan 8.270 nan 0.000 0.419 136 K N 0.779 121.212 120.400 0.055 0.000 2.057 136 K HA -0.045 4.275 4.320 0.000 0.000 0.207 136 K C 0.877 177.512 176.600 0.059 0.000 1.049 136 K CA 1.576 57.901 56.287 0.063 0.000 0.931 136 K CB -0.412 32.118 32.500 0.050 0.000 0.714 136 K HN 0.647 nan 8.250 nan 0.000 0.440 137 R N -0.090 120.436 120.500 0.044 0.000 2.585 137 R HA 0.254 4.594 4.340 0.000 0.000 0.275 137 R C 0.114 176.444 176.300 0.051 0.000 1.018 137 R CA 1.161 57.286 56.100 0.041 0.000 1.072 137 R CB -0.307 30.008 30.300 0.025 0.000 0.953 137 R HN 0.648 nan 8.270 nan 0.000 0.419 138 G N 1.816 110.653 108.800 0.062 0.000 3.039 138 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 138 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 138 G C -1.101 173.846 174.900 0.077 0.000 1.066 138 G CA -0.404 44.740 45.100 0.074 0.000 0.774 138 G HN 0.629 nan 8.290 nan 0.000 0.591 139 S N 0.181 115.928 115.700 0.078 0.000 2.570 139 S HA 0.810 5.280 4.470 0.000 0.000 0.286 139 S C -0.771 173.857 174.600 0.046 0.000 1.099 139 S CA -0.694 57.551 58.200 0.076 0.000 0.913 139 S CB 1.982 65.230 63.200 0.081 0.000 1.085 139 S HN 1.535 nan 8.310 nan 0.000 0.480 140 L N 2.850 124.087 121.223 0.023 0.000 2.385 140 L HA 0.708 5.048 4.340 0.000 0.000 0.273 140 L C -1.683 175.187 176.870 0.000 0.000 0.990 140 L CA -0.306 54.507 54.840 -0.045 0.000 0.821 140 L CB 1.032 42.965 42.059 -0.211 0.000 1.279 140 L HN 0.667 nan 8.230 nan 0.000 0.412 141 I N 5.869 126.440 120.570 0.002 0.000 2.436 141 I HA 0.621 4.791 4.170 0.000 0.000 0.289 141 I C -0.679 175.429 176.117 -0.013 0.000 1.010 141 I CA -0.979 60.339 61.300 0.031 0.000 1.098 141 I CB 2.037 40.068 38.000 0.051 0.000 1.266 141 I HN 0.494 nan 8.210 nan 0.000 0.434 142 V N 2.634 122.541 119.914 -0.010 0.000 2.823 142 V HA 0.876 4.996 4.120 0.000 0.000 0.312 142 V C -0.282 175.707 176.094 -0.174 0.000 1.072 142 V CA -0.405 61.844 62.300 -0.085 0.000 0.937 142 V CB 1.854 33.644 31.823 -0.055 0.000 1.013 142 V HN 0.799 nan 8.190 nan 0.000 0.430 143 S N 2.568 118.156 115.700 -0.187 0.000 2.600 143 S HA 1.033 5.503 4.470 0.000 0.000 0.300 143 S C -0.312 174.172 174.600 -0.193 0.000 1.087 143 S CA -0.137 57.955 58.200 -0.180 0.000 0.965 143 S CB 1.825 64.986 63.200 -0.064 0.000 1.089 143 S HN 2.509 nan 8.310 nan 0.000 0.496 144 A N 0.761 123.517 122.820 -0.106 0.000 2.581 144 A HA 0.769 5.089 4.320 0.000 0.000 0.290 144 A C 0.312 178.009 177.584 0.190 0.000 1.119 144 A CA -0.168 51.882 52.037 0.020 0.000 0.670 144 A CB 0.539 19.547 19.000 0.013 0.000 1.280 144 A HN 1.642 nan 8.150 nan 0.000 0.425 145 S N -0.845 114.962 115.700 0.179 0.000 2.556 145 S HA 0.598 5.068 4.470 0.000 0.000 0.216 145 S C 0.515 175.276 174.600 0.267 0.000 0.970 145 S CA 0.792 59.126 58.200 0.224 0.000 0.912 145 S CB -0.097 63.177 63.200 0.122 0.000 0.790 145 S HN 2.254 nan 8.310 nan 0.000 0.504 146 A N 1.378 124.283 122.820 0.141 0.000 2.610 146 A HA 0.746 5.066 4.320 0.000 0.000 0.291 146 A C -0.072 177.160 177.584 -0.586 0.000 1.086 146 A CA -0.387 51.454 52.037 -0.328 0.000 0.677 146 A CB 0.523 19.386 19.000 -0.228 0.000 1.278 146 A HN 0.697 nan 8.150 nan 0.000 0.414 147 S N 0.806 115.721 115.700 -1.309 0.000 2.580 147 S HA 0.460 4.930 4.470 0.000 0.000 0.266 147 S C -2.200 172.212 174.600 -0.313 0.000 1.354 147 S CA -0.381 57.295 58.200 -0.873 0.000 1.008 147 S CB -0.269 62.545 63.200 -0.643 0.000 0.898 147 S HN 0.470 nan 8.310 nan 0.000 0.555 151 A N 0.976 123.739 122.820 -0.096 0.000 2.168 151 A HA 0.346 4.666 4.320 0.000 0.000 0.215 151 A C 1.659 179.085 177.584 -0.263 0.000 1.152 151 A CA 1.738 53.694 52.037 -0.135 0.000 0.716 151 A CB -0.337 18.649 19.000 -0.022 0.000 0.794 151 A HN 0.476 nan 8.150 nan 0.000 0.465 152 G N -1.987 106.707 108.800 -0.176 0.000 2.132 152 G HA2 -0.215 3.745 3.960 0.000 0.000 0.228 152 G HA3 -0.215 3.745 3.960 0.000 0.000 0.228 152 G C -0.092 174.683 174.900 -0.208 0.000 1.000 152 G CA -0.125 44.873 45.100 -0.170 0.000 0.693 152 G HN 0.282 nan 8.290 nan 0.000 0.515 153 F N -0.362 119.587 119.950 -0.002 0.000 2.578 153 F HA 0.346 4.873 4.527 -0.000 0.000 0.376 153 F C 1.751 177.544 175.800 -0.010 0.000 1.085 153 F CA 0.579 58.584 58.000 0.008 0.000 1.260 153 F CB 1.171 40.179 39.000 0.013 0.000 1.095 153 F HN -0.068 nan 8.300 nan 0.000 0.573 154 V N 3.017 123.034 119.914 0.171 0.000 2.581 154 V HA -0.012 4.108 4.120 0.000 0.000 0.240 154 V C 0.516 176.638 176.094 0.047 0.000 1.054 154 V CA 0.006 62.351 62.300 0.075 0.000 1.076 154 V CB -0.218 31.631 31.823 0.043 0.000 0.748 154 V HN 0.492 nan 8.190 nan 0.000 0.474 155 L N 3.101 124.354 121.223 0.049 0.000 2.654 155 L HA 0.110 4.450 4.340 0.000 0.000 0.271 155 L C -1.381 175.434 176.870 -0.093 0.000 1.169 155 L CA -0.678 54.138 54.840 -0.041 0.000 0.947 155 L CB 0.431 42.452 42.059 -0.063 0.000 1.232 155 L HN 0.036 nan 8.230 nan 0.000 0.486 156 P HA -0.145 nan 4.420 nan 0.000 0.216 156 P C 0.812 178.008 177.300 -0.172 0.000 1.153 156 P CA 1.236 64.272 63.100 -0.106 0.000 0.858 156 P CB 0.240 31.886 31.700 -0.090 0.000 0.789 157 D N -1.123 119.088 120.400 -0.316 0.000 2.149 157 D HA -0.139 4.501 4.640 0.000 0.000 0.198 157 D C 1.815 177.869 176.300 -0.411 0.000 0.990 157 D CA 0.858 54.565 54.000 -0.489 0.000 0.839 157 D CB -0.729 39.419 40.800 -1.087 0.000 0.948 157 D HN 0.072 nan 8.370 nan 0.000 0.460 158 L N 0.308 121.311 121.223 -0.367 0.000 2.027 158 L HA -0.106 4.234 4.340 0.000 0.000 0.206 158 L C 2.164 178.899 176.870 -0.226 0.000 1.074 158 L CA 1.272 56.008 54.840 -0.173 0.000 0.745 158 L CB -0.485 41.511 42.059 -0.106 0.000 0.898 158 L HN -0.128 nan 8.230 nan 0.000 0.433 159 V N -0.806 119.011 119.914 -0.162 0.000 2.407 159 V HA -0.277 3.843 4.120 0.000 0.000 0.248 159 V C 2.800 178.853 176.094 -0.069 0.000 1.055 159 V CA 1.790 64.015 62.300 -0.126 0.000 1.049 159 V CB -0.940 30.873 31.823 -0.016 0.000 0.662 159 V HN 0.662 nan 8.190 nan 0.000 0.455 160 S N -0.702 114.971 115.700 -0.045 0.000 2.359 160 S HA -0.150 4.320 4.470 0.000 0.000 0.224 160 S C 1.536 176.155 174.600 0.032 0.000 1.035 160 S CA 1.007 59.218 58.200 0.019 0.000 1.018 160 S CB -0.163 63.040 63.200 0.005 0.000 0.876 160 S HN 0.403 nan 8.310 nan 0.000 0.448 164 W N 3.443 124.759 121.300 0.026 0.000 2.388 164 W HA 0.157 4.817 4.660 0.000 0.000 0.294 164 W C 1.303 177.852 176.519 0.051 0.000 1.212 164 W CA 1.655 59.021 57.345 0.035 0.000 1.271 164 W CB -0.020 29.458 29.460 0.030 0.000 1.126 164 W HN 0.119 nan 8.180 nan 0.000 0.535 165 G N 0.664 109.605 108.800 0.235 0.000 2.535 165 G HA2 0.364 4.324 3.960 0.000 0.000 0.282 165 G HA3 0.364 4.324 3.960 0.000 0.000 0.282 165 G C -1.039 173.850 174.900 -0.018 0.000 1.350 165 G CA -0.830 44.305 45.100 0.058 0.000 1.039 165 G HN 0.042 nan 8.290 nan 0.000 0.509 166 L N 0.449 121.680 121.223 0.014 0.000 2.312 166 L HA 0.448 4.788 4.340 0.000 0.000 0.281 166 L C 0.412 177.273 176.870 -0.015 0.000 1.070 166 L CA -0.573 54.242 54.840 -0.041 0.000 0.805 166 L CB 1.450 43.552 42.059 0.071 0.000 1.174 166 L HN 0.627 nan 8.230 nan 0.000 0.434 167 T N -0.990 113.454 114.554 -0.183 0.000 2.824 167 T HA 0.633 4.983 4.350 0.000 0.000 0.282 167 T C -0.947 173.603 174.700 -0.250 0.000 0.993 167 T CA -0.690 61.398 62.100 -0.020 0.000 0.967 167 T CB 1.169 70.053 68.868 0.026 0.000 0.960 167 T HN 0.264 nan 8.240 nan 0.000 0.441 168 Y N 0.805 121.247 120.300 0.237 0.000 2.442 168 Y HA 0.475 5.025 4.550 -0.000 0.000 0.344 168 Y C 0.119 175.935 175.900 -0.139 0.000 0.976 168 Y CA -1.056 57.090 58.100 0.076 0.000 1.040 168 Y CB 2.457 40.931 38.460 0.023 0.000 1.228 168 Y HN 0.755 nan 8.280 nan 0.000 0.451 169 Q N 3.221 122.898 119.800 -0.206 0.000 2.294 169 Q HA 0.400 4.740 4.340 0.000 0.000 0.257 169 Q C -1.355 174.403 176.000 -0.403 0.000 0.955 169 Q CA -0.876 54.418 55.803 -0.849 0.000 0.936 169 Q CB 0.909 29.142 28.738 -0.841 0.000 1.188 169 Q HN 0.711 nan 8.270 nan 0.000 0.420 170 L N 4.411 125.401 121.223 -0.389 0.000 2.360 170 L HA 0.161 4.501 4.340 0.000 0.000 0.276 170 L C -0.701 176.083 176.870 -0.142 0.000 1.121 170 L CA 0.291 55.034 54.840 -0.162 0.000 0.845 170 L CB 1.163 43.179 42.059 -0.071 0.000 1.143 170 L HN 0.613 nan 8.230 nan 0.000 0.452 171 Q N 7.051 126.814 119.800 -0.063 0.000 2.279 171 Q HA 0.390 4.730 4.340 0.000 0.000 0.256 171 Q C -2.129 173.879 176.000 0.014 0.000 0.937 171 Q CA -1.735 54.050 55.803 -0.030 0.000 0.933 171 Q CB 0.964 29.695 28.738 -0.011 0.000 1.189 171 Q HN 0.514 nan 8.270 nan 0.000 0.417 176 D N 1.192 121.566 120.400 -0.043 0.000 2.350 176 D HA -0.011 4.629 4.640 0.000 0.000 0.216 176 D C 1.050 177.317 176.300 -0.054 0.000 0.968 176 D CA 0.706 54.682 54.000 -0.039 0.000 0.894 176 D CB 0.110 40.900 40.800 -0.018 0.000 0.909 176 D HN 0.483 nan 8.370 nan 0.000 0.520 177 E N -0.166 119.984 120.200 -0.083 0.000 2.479 177 E HA 0.045 4.395 4.350 0.000 0.000 0.193 177 E C 1.514 177.952 176.600 -0.269 0.000 1.049 177 E CA -0.090 56.228 56.400 -0.135 0.000 0.870 177 E CB 0.386 30.032 29.700 -0.090 0.000 0.944 177 E HN 0.195 nan 8.360 nan 0.000 0.492 178 K N 0.508 120.782 120.400 -0.211 0.000 2.057 178 K HA -0.148 4.172 4.320 0.000 0.000 0.207 178 K C 2.058 178.541 176.600 -0.194 0.000 1.049 178 K CA 0.728 56.875 56.287 -0.234 0.000 0.931 178 K CB -0.049 32.343 32.500 -0.180 0.000 0.714 178 K HN 0.070 nan 8.250 nan 0.000 0.440 179 L N 1.334 122.480 121.223 -0.129 0.000 2.012 179 L HA -0.176 4.164 4.340 0.000 0.000 0.210 179 L C 2.215 179.053 176.870 -0.053 0.000 1.073 179 L CA 1.973 56.765 54.840 -0.080 0.000 0.748 179 L CB -0.797 41.235 42.059 -0.045 0.000 0.891 179 L HN 0.133 nan 8.230 nan 0.000 0.431 180 A N -0.543 122.245 122.820 -0.053 0.000 1.908 180 A HA -0.145 4.175 4.320 0.000 0.000 0.218 180 A C 2.459 180.062 177.584 0.031 0.000 1.181 180 A CA 2.041 54.089 52.037 0.018 0.000 0.627 180 A CB -1.232 17.813 19.000 0.075 0.000 0.818 180 A HN 0.611 nan 8.150 nan 0.000 0.445 181 A N -0.660 122.044 122.820 -0.193 0.000 1.902 181 A HA -0.044 4.276 4.320 0.000 0.000 0.217 181 A C 2.140 179.843 177.584 0.197 0.000 1.181 181 A CA 1.762 53.719 52.037 -0.133 0.000 0.623 181 A CB -0.609 18.112 19.000 -0.465 0.000 0.818 181 A HN 0.639 nan 8.150 nan 0.000 0.443 182 L N -0.157 121.112 121.223 0.078 0.000 2.017 182 L HA -0.194 4.146 4.340 0.000 0.000 0.208 182 L C 2.530 179.506 176.870 0.176 0.000 1.073 182 L CA 2.295 57.205 54.840 0.118 0.000 0.745 182 L CB -0.700 41.299 42.059 -0.100 0.000 0.894 182 L HN 0.505 nan 8.230 nan 0.000 0.432 183 Q N -0.954 118.909 119.800 0.104 0.000 2.124 183 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 183 Q C 2.339 178.411 176.000 0.120 0.000 0.977 183 Q CA 1.715 57.576 55.803 0.098 0.000 0.850 183 Q CB -0.251 28.529 28.738 0.069 0.000 0.901 183 Q HN 0.502 nan 8.270 nan 0.000 0.429 184 R N 0.892 121.481 120.500 0.149 0.000 2.066 184 R HA -0.108 4.232 4.340 0.000 0.000 0.232 184 R C 2.246 178.620 176.300 0.124 0.000 1.131 184 R CA 1.220 57.406 56.100 0.144 0.000 0.955 184 R CB -0.048 30.374 30.300 0.202 0.000 0.851 184 R HN 0.047 nan 8.270 nan 0.000 0.432 185 R N -0.143 120.451 120.500 0.157 0.000 2.115 185 R HA -0.049 4.291 4.340 0.000 0.000 0.230 185 R C 2.129 178.486 176.300 0.096 0.000 1.111 185 R CA 1.208 57.355 56.100 0.077 0.000 0.976 185 R CB -0.171 30.079 30.300 -0.083 0.000 0.870 185 R HN 0.350 nan 8.270 nan 0.000 0.445 186 A N 1.198 124.105 122.820 0.146 0.000 1.877 186 A HA 0.037 4.357 4.320 0.000 0.000 0.216 186 A C 1.389 179.021 177.584 0.079 0.000 1.186 186 A CA 1.228 53.333 52.037 0.113 0.000 0.620 186 A CB -0.671 18.398 19.000 0.115 0.000 0.822 186 A HN 0.460 nan 8.150 nan 0.000 0.443 190 G N 1.578 110.399 108.800 0.034 0.000 2.159 190 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 190 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 190 G C -0.284 174.641 174.900 0.041 0.000 0.977 190 G CA 0.377 45.497 45.100 0.034 0.000 0.652 190 G HN 0.268 nan 8.290 nan 0.000 0.531 191 L N 1.624 122.878 121.223 0.051 0.000 2.264 191 L HA 0.710 5.050 4.340 0.000 0.000 0.289 191 L C 0.462 177.369 176.870 0.062 0.000 1.044 191 L CA -0.541 54.336 54.840 0.061 0.000 0.807 191 L CB 1.680 43.782 42.059 0.073 0.000 1.192 191 L HN 0.234 nan 8.230 nan 0.000 0.425 192 Q N 5.254 125.088 119.800 0.057 0.000 2.295 192 Q HA 0.386 4.726 4.340 0.000 0.000 0.259 192 Q C -0.903 175.134 176.000 0.062 0.000 0.976 192 Q CA -0.432 55.403 55.803 0.053 0.000 0.923 192 Q CB 1.047 29.810 28.738 0.042 0.000 1.185 192 Q HN 0.625 nan 8.270 nan 0.000 0.410 193 L N 8.007 129.267 121.223 0.061 0.000 2.301 193 L HA 0.594 4.934 4.340 0.000 0.000 0.278 193 L C -2.512 174.389 176.870 0.052 0.000 1.022 193 L CA -2.062 52.816 54.840 0.063 0.000 0.854 193 L CB 1.627 43.726 42.059 0.067 0.000 1.226 193 L HN 0.569 nan 8.230 nan 0.000 0.429 194 P HA 0.061 nan 4.420 nan 0.000 0.270 194 P C 0.440 177.763 177.300 0.038 0.000 1.223 194 P CA -0.096 63.027 63.100 0.038 0.000 0.785 194 P CB 0.679 32.398 31.700 0.033 0.000 0.923 195 E N 1.542 121.761 120.200 0.031 0.000 2.058 195 E HA -0.282 4.068 4.350 0.000 0.000 0.194 195 E C 1.232 177.854 176.600 0.037 0.000 0.997 195 E CA 1.692 58.110 56.400 0.029 0.000 0.801 195 E CB -0.201 29.513 29.700 0.023 0.000 0.746 195 E HN 0.542 nan 8.360 nan 0.000 0.450 196 D N 0.296 120.717 120.400 0.036 0.000 2.117 196 D HA -0.158 4.482 4.640 0.000 0.000 0.197 196 D C 2.089 178.437 176.300 0.081 0.000 0.987 196 D CA 1.250 55.278 54.000 0.047 0.000 0.829 196 D CB -0.618 40.196 40.800 0.023 0.000 0.961 196 D HN 0.228 nan 8.370 nan 0.000 0.460 197 V N 1.237 121.191 119.914 0.067 0.000 2.343 197 V HA -0.107 4.013 4.120 0.000 0.000 0.247 197 V C 2.799 178.976 176.094 0.139 0.000 1.051 197 V CA 2.054 64.415 62.300 0.102 0.000 1.036 197 V CB -1.142 30.724 31.823 0.070 0.000 0.654 197 V HN 0.451 nan 8.190 nan 0.000 0.451 198 G N -0.165 108.682 108.800 0.079 0.000 2.421 198 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 198 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 198 G C 1.746 176.664 174.900 0.030 0.000 1.171 198 G CA 0.722 45.846 45.100 0.040 0.000 0.775 198 G HN 0.439 nan 8.290 nan 0.000 0.543 199 R N -0.793 119.736 120.500 0.049 0.000 2.092 199 R HA -0.006 4.334 4.340 0.000 0.000 0.231 199 R C 2.318 178.647 176.300 0.049 0.000 1.119 199 R CA 1.200 57.320 56.100 0.033 0.000 0.970 199 R CB -0.545 29.777 30.300 0.038 0.000 0.864 199 R HN 0.436 nan 8.270 nan 0.000 0.440 200 F N 1.585 121.519 119.950 -0.027 0.000 2.102 200 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 200 F C 1.845 177.623 175.800 -0.036 0.000 1.105 200 F CA 1.431 59.416 58.000 -0.026 0.000 1.239 200 F CB -0.210 38.780 39.000 -0.017 0.000 0.991 200 F HN -0.115 nan 8.300 nan 0.000 0.474 201 L N -0.331 120.870 121.223 -0.037 0.000 2.056 201 L HA -0.196 4.144 4.340 0.000 0.000 0.207 201 L C 2.522 179.272 176.870 -0.200 0.000 1.078 201 L CA 0.977 55.725 54.840 -0.153 0.000 0.749 201 L CB -0.699 41.357 42.059 -0.004 0.000 0.901 201 L HN 0.226 nan 8.230 nan 0.000 0.433 202 L N -0.132 121.005 121.223 -0.144 0.000 2.042 202 L HA -0.272 4.068 4.340 0.000 0.000 0.210 202 L C 2.562 179.336 176.870 -0.160 0.000 1.076 202 L CA 1.370 56.123 54.840 -0.145 0.000 0.749 202 L CB -0.619 41.373 42.059 -0.112 0.000 0.893 202 L HN 0.421 nan 8.230 nan 0.000 0.432 203 N N 0.187 118.780 118.700 -0.179 0.000 2.106 203 N HA -0.159 4.581 4.740 0.000 0.000 0.188 203 N C 1.307 176.677 175.510 -0.232 0.000 1.029 203 N CA 0.655 53.597 53.050 -0.180 0.000 0.848 203 N CB 0.113 38.503 38.487 -0.162 0.000 1.007 203 N HN 0.066 nan 8.380 nan 0.000 0.423 207 R N -0.342 120.093 120.500 -0.108 0.000 3.758 207 R HA -0.219 4.121 4.340 0.000 0.000 0.299 207 R C -0.497 175.736 176.300 -0.113 0.000 1.182 207 R CA 1.214 57.246 56.100 -0.114 0.000 0.809 207 R CB -1.992 28.252 30.300 -0.094 0.000 1.249 207 R HN 0.687 nan 8.270 nan 0.000 0.497 208 D N 0.380 120.715 120.400 -0.110 0.000 2.365 208 D HA 0.188 4.828 4.640 0.000 0.000 0.237 208 D C 1.303 177.521 176.300 -0.137 0.000 1.190 208 D CA -0.216 53.728 54.000 -0.094 0.000 0.867 208 D CB 0.668 41.430 40.800 -0.065 0.000 1.050 208 D HN 0.121 nan 8.370 nan 0.000 0.491 209 L N 3.306 124.441 121.223 -0.148 0.000 2.083 209 L HA -0.106 4.234 4.340 0.000 0.000 0.209 209 L C 2.447 179.230 176.870 -0.145 0.000 1.083 209 L CA 0.791 55.468 54.840 -0.271 0.000 0.752 209 L CB -0.236 41.714 42.059 -0.182 0.000 0.899 209 L HN 0.508 nan 8.230 nan 0.000 0.433 210 R N -0.284 120.235 120.500 0.032 0.000 2.073 210 R HA -0.163 4.177 4.340 0.000 0.000 0.234 210 R C 2.229 178.564 176.300 0.058 0.000 1.134 210 R CA 2.104 58.275 56.100 0.119 0.000 0.952 210 R CB -0.247 30.112 30.300 0.099 0.000 0.850 210 R HN 0.227 nan 8.270 nan 0.000 0.433 211 T N 1.348 115.897 114.554 -0.010 0.000 2.746 211 T HA -0.128 4.222 4.350 0.000 0.000 0.267 211 T C 1.779 176.449 174.700 -0.050 0.000 1.039 211 T CA 1.455 63.540 62.100 -0.026 0.000 1.142 211 T CB -0.138 68.701 68.868 -0.047 0.000 0.866 211 T HN 0.168 nan 8.240 nan 0.000 0.444 212 L N -0.395 120.747 121.223 -0.136 0.000 2.056 212 L HA -0.013 4.327 4.340 0.000 0.000 0.207 212 L C 2.308 179.097 176.870 -0.135 0.000 1.078 212 L CA 1.172 55.893 54.840 -0.198 0.000 0.749 212 L CB -0.547 41.299 42.059 -0.355 0.000 0.901 212 L HN 0.179 nan 8.230 nan 0.000 0.433 213 F N 0.290 120.238 119.950 -0.003 0.000 2.216 213 F HA -0.203 4.324 4.527 0.000 0.000 0.300 213 F C 2.311 178.112 175.800 0.002 0.000 1.085 213 F CA 0.982 58.986 58.000 0.006 0.000 1.326 213 F CB -0.707 38.304 39.000 0.019 0.000 1.027 213 F HN 0.128 nan 8.300 nan 0.000 0.497 214 D N -0.281 120.214 120.400 0.159 0.000 2.144 214 D HA -0.115 4.525 4.640 0.000 0.000 0.199 214 D C 2.534 178.866 176.300 0.053 0.000 0.984 214 D CA 0.998 55.048 54.000 0.085 0.000 0.834 214 D CB -0.349 40.481 40.800 0.049 0.000 0.955 214 D HN 0.114 nan 8.370 nan 0.000 0.465 215 V N 0.514 120.450 119.914 0.036 0.000 2.407 215 V HA -0.135 3.985 4.120 0.000 0.000 0.245 215 V C 2.408 178.519 176.094 0.028 0.000 1.041 215 V CA 0.613 62.921 62.300 0.013 0.000 1.040 215 V CB -0.202 31.614 31.823 -0.011 0.000 0.671 215 V HN 0.103 nan 8.190 nan 0.000 0.455 216 L N 0.560 121.818 121.223 0.058 0.000 2.189 216 L HA -0.234 4.106 4.340 0.000 0.000 0.214 216 L C 2.149 179.065 176.870 0.075 0.000 1.097 216 L CA 1.919 56.808 54.840 0.082 0.000 0.764 216 L CB -0.737 41.410 42.059 0.147 0.000 0.900 216 L HN 0.445 nan 8.230 nan 0.000 0.436 217 D N -1.267 119.174 120.400 0.069 0.000 2.149 217 D HA -0.191 4.449 4.640 0.000 0.000 0.201 217 D C 2.171 178.490 176.300 0.032 0.000 0.972 217 D CA 0.847 54.876 54.000 0.049 0.000 0.835 217 D CB -0.229 40.595 40.800 0.040 0.000 0.966 217 D HN 0.353 nan 8.370 nan 0.000 0.476 218 R N 0.930 121.442 120.500 0.020 0.000 2.092 218 R HA -0.044 4.296 4.340 0.000 0.000 0.231 218 R C 2.410 178.714 176.300 0.006 0.000 1.119 218 R CA 0.657 56.761 56.100 0.006 0.000 0.970 218 R CB -0.218 30.075 30.300 -0.011 0.000 0.864 218 R HN 0.140 nan 8.270 nan 0.000 0.440 219 L N 0.629 121.856 121.223 0.007 0.000 2.141 219 L HA -0.141 4.199 4.340 0.000 0.000 0.209 219 L C 2.195 179.110 176.870 0.075 0.000 1.094 219 L CA 1.186 56.032 54.840 0.010 0.000 0.763 219 L CB -0.569 41.498 42.059 0.012 0.000 0.908 219 L HN 0.288 nan 8.230 nan 0.000 0.437 220 D N 0.663 121.105 120.400 0.070 0.000 2.092 220 D HA -0.207 4.433 4.640 0.000 0.000 0.193 220 D C 2.279 178.627 176.300 0.079 0.000 0.994 220 D CA 2.113 56.159 54.000 0.077 0.000 0.828 220 D CB 0.177 41.013 40.800 0.059 0.000 0.963 220 D HN 0.123 nan 8.370 nan 0.000 0.450 221 K N 0.126 120.562 120.400 0.060 0.000 2.057 221 K HA 0.086 4.406 4.320 0.000 0.000 0.207 221 K C 2.437 179.089 176.600 0.086 0.000 1.049 221 K CA 1.247 57.564 56.287 0.051 0.000 0.931 221 K CB -1.589 30.927 32.500 0.027 0.000 0.714 221 K HN 0.313 nan 8.250 nan 0.000 0.440 222 A N 1.365 124.263 122.820 0.131 0.000 1.908 222 A HA -0.027 4.293 4.320 0.000 0.000 0.218 222 A C 1.954 179.814 177.584 0.461 0.000 1.181 222 A CA 1.637 53.847 52.037 0.288 0.000 0.627 222 A CB -0.956 18.137 19.000 0.155 0.000 0.818 222 A HN 0.579 nan 8.150 nan 0.000 0.445 226 H N 1.689 120.792 119.070 0.055 0.000 2.548 226 H HA 0.221 4.777 4.556 0.000 0.000 0.265 226 H C 0.362 175.653 175.328 -0.062 0.000 0.969 226 H CA 0.613 56.661 56.048 0.000 0.000 1.155 226 H CB 0.384 30.149 29.762 0.004 0.000 1.394 226 H HN 0.424 nan 8.280 nan 0.000 0.570 227 Q N 0.510 120.332 119.800 0.037 0.000 2.453 227 Q HA -0.198 4.142 4.340 0.000 0.000 0.330 227 Q C -0.459 175.509 176.000 -0.054 0.000 1.417 227 Q CA 0.658 56.458 55.803 -0.005 0.000 0.902 227 Q CB -1.309 27.424 28.738 -0.009 0.000 1.154 227 Q HN 0.596 nan 8.270 nan 0.000 0.395 228 R N 0.143 120.585 120.500 -0.097 0.000 2.673 228 R HA 0.445 4.785 4.340 0.000 0.000 0.281 228 R C -0.150 176.060 176.300 -0.150 0.000 0.991 228 R CA -0.922 55.038 56.100 -0.234 0.000 0.896 228 R CB 1.779 31.697 30.300 -0.636 0.000 1.201 228 R HN -0.013 nan 8.270 nan 0.000 0.457 229 K N 2.074 122.406 120.400 -0.113 0.000 2.295 229 K HA 0.190 4.510 4.320 0.000 0.000 0.270 229 K C 0.084 176.696 176.600 0.020 0.000 1.011 229 K CA -0.229 56.042 56.287 -0.027 0.000 0.953 229 K CB 0.598 33.085 32.500 -0.021 0.000 0.956 229 K HN 0.317 nan 8.250 nan 0.000 0.477 230 L N 2.705 124.003 121.223 0.125 0.000 2.513 230 L HA 0.038 4.378 4.340 0.000 0.000 0.272 230 L C 0.742 177.685 176.870 0.122 0.000 1.187 230 L CA 0.291 55.260 54.840 0.214 0.000 0.895 230 L CB -0.104 42.053 42.059 0.163 0.000 1.147 230 L HN 0.819 nan 8.230 nan 0.000 0.483 231 T N -0.860 113.783 114.554 0.148 0.000 2.896 231 T HA 0.460 4.810 4.350 0.000 0.000 0.297 231 T C 1.025 175.725 174.700 0.000 0.000 1.108 231 T CA -0.850 61.278 62.100 0.047 0.000 1.004 231 T CB 1.489 70.367 68.868 0.018 0.000 1.159 231 T HN 0.352 nan 8.240 nan 0.000 0.499 232 I N 1.144 121.637 120.570 -0.128 0.000 2.163 232 I HA -0.028 4.142 4.170 0.000 0.000 0.243 232 I C -0.802 175.147 176.117 -0.279 0.000 1.085 232 I CA 1.045 62.130 61.300 -0.357 0.000 1.347 232 I CB -0.961 36.703 38.000 -0.559 0.000 1.044 232 I HN 0.545 nan 8.210 nan 0.000 0.408 233 P HA -0.221 nan 4.420 nan 0.000 0.215 233 P C 1.695 179.010 177.300 0.024 0.000 1.153 233 P CA 1.480 64.540 63.100 -0.068 0.000 0.853 233 P CB -0.130 31.551 31.700 -0.032 0.000 0.788 234 F N 1.027 120.917 119.950 -0.100 0.000 2.102 234 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 234 F C 2.007 177.776 175.800 -0.052 0.000 1.105 234 F CA 1.361 59.315 58.000 -0.075 0.000 1.239 234 F CB -1.144 37.819 39.000 -0.062 0.000 0.991 234 F HN -0.216 nan 8.300 nan 0.000 0.474 235 V N -1.340 118.500 119.914 -0.123 0.000 2.515 235 V HA -0.213 3.907 4.120 0.000 0.000 0.250 235 V C 2.263 178.293 176.094 -0.106 0.000 1.058 235 V CA 1.976 64.171 62.300 -0.175 0.000 1.064 235 V CB -0.987 30.822 31.823 -0.023 0.000 0.675 235 V HN 0.307 nan 8.190 nan 0.000 0.461 236 K N 0.673 121.031 120.400 -0.071 0.000 2.026 236 K HA -0.074 4.246 4.320 0.000 0.000 0.208 236 K C 1.475 178.049 176.600 -0.044 0.000 1.048 236 K CA 1.399 57.680 56.287 -0.010 0.000 0.929 236 K CB -0.193 32.295 32.500 -0.020 0.000 0.713 236 K HN 0.760 nan 8.250 nan 0.000 0.439 240 R N 1.504 121.987 120.500 -0.027 0.000 3.423 240 R HA -0.142 4.198 4.340 0.000 0.000 0.271 240 R C -0.693 175.606 176.300 -0.001 0.000 1.093 240 R CA 0.372 56.464 56.100 -0.014 0.000 0.730 240 R CB -1.404 28.887 30.300 -0.015 0.000 1.190 240 R HN 0.351 nan 8.270 nan 0.000 0.437 241 L N 0.000 121.232 121.223 0.014 0.000 2.949 241 L HA 0.000 4.340 4.340 0.000 0.000 0.249 241 L CA 0.000 54.863 54.840 0.038 0.000 0.813 241 L CB 0.000 42.113 42.059 0.090 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502