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 1aqw_1_C DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.792 177.300 -0.847 0.000 1.155 1 P CA 0.000 62.562 63.100 -0.897 0.000 0.800 1 P CB 0.000 31.468 31.700 -0.386 0.000 0.726 2 P HA -0.074 nan 4.420 nan 0.000 0.215 2 P C -0.139 176.997 177.300 -0.275 0.000 1.160 2 P CA 0.786 63.661 63.100 -0.375 0.000 0.869 2 P CB 0.059 31.613 31.700 -0.244 0.000 0.782 3 Y N -0.034 120.185 120.300 -0.135 0.000 2.565 3 Y HA -0.137 4.413 4.550 -0.000 0.000 0.072 3 Y C 0.215 176.009 175.900 -0.177 0.000 1.740 3 Y CA 0.002 57.936 58.100 -0.276 0.000 1.373 3 Y CB -2.848 35.596 38.460 -0.028 0.000 2.017 3 Y HN -0.021 nan 8.280 nan 0.000 0.264 4 T N 3.254 117.684 114.554 -0.207 0.000 2.879 4 T HA 0.654 5.004 4.350 -0.000 0.000 0.290 4 T C -0.502 174.155 174.700 -0.072 0.000 0.993 4 T CA -0.832 61.233 62.100 -0.059 0.000 0.975 4 T CB 1.840 70.656 68.868 -0.087 0.000 0.981 4 T HN 0.398 nan 8.240 nan 0.000 0.439 5 V N 4.714 124.718 119.914 0.150 0.000 2.370 5 V HA 0.315 4.435 4.120 -0.000 0.000 0.283 5 V C 0.386 176.565 176.094 0.141 0.000 1.023 5 V CA -0.722 61.694 62.300 0.192 0.000 0.857 5 V CB 0.686 32.673 31.823 0.274 0.000 0.985 5 V HN 0.132 nan 8.190 nan 0.000 0.443 6 V N 7.028 126.996 119.914 0.091 0.000 2.334 6 V HA 0.535 4.655 4.120 -0.000 0.000 0.281 6 V C -0.621 175.526 176.094 0.088 0.000 1.016 6 V CA -0.548 61.787 62.300 0.059 0.000 0.832 6 V CB 0.165 31.998 31.823 0.017 0.000 0.999 6 V HN 0.188 nan 8.190 nan 0.000 0.439 7 Y N 5.074 125.284 120.300 -0.149 0.000 2.725 7 Y HA 0.303 4.853 4.550 -0.000 0.000 0.333 7 Y C -1.113 174.617 175.900 -0.283 0.000 1.242 7 Y CA -1.763 56.179 58.100 -0.262 0.000 1.059 7 Y CB 1.255 39.682 38.460 -0.056 0.000 1.306 7 Y HN -0.261 nan 8.280 nan 0.000 0.454 8 F N 2.492 122.018 119.950 -0.708 0.000 2.440 8 F HA 0.281 4.808 4.527 -0.000 0.000 0.323 8 F C -0.921 174.694 175.800 -0.308 0.000 1.192 8 F CA -2.084 55.593 58.000 -0.539 0.000 1.252 8 F CB 0.091 38.660 39.000 -0.719 0.000 1.214 8 F HN -0.019 nan 8.300 nan 0.000 0.578 9 P HA 0.027 nan 4.420 nan 0.000 0.226 9 P C -0.878 176.441 177.300 0.032 0.000 1.783 9 P CA 0.014 63.142 63.100 0.047 0.000 0.980 9 P CB -0.776 30.948 31.700 0.040 0.000 1.967 10 V N 0.962 120.909 119.914 0.055 0.000 3.206 10 V HA 0.446 4.566 4.120 -0.000 0.000 0.305 10 V C 1.625 177.846 176.094 0.212 0.000 1.257 10 V CA -1.337 61.007 62.300 0.073 0.000 1.057 10 V CB 2.084 33.924 31.823 0.029 0.000 1.075 10 V HN -0.188 nan 8.190 nan 0.000 0.443 11 R N 1.155 121.745 120.500 0.150 0.000 2.051 11 R HA 0.264 4.604 4.340 -0.000 0.000 0.225 11 R C 1.275 177.747 176.300 0.286 0.000 1.155 11 R CA 0.813 57.014 56.100 0.168 0.000 0.945 11 R CB -0.490 29.815 30.300 0.008 0.000 0.840 11 R HN 0.953 nan 8.270 nan 0.000 0.432 12 G N 1.263 110.217 108.800 0.256 0.000 2.684 12 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.342 12 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.342 12 G C 0.530 175.533 174.900 0.172 0.000 1.316 12 G CA 0.029 45.304 45.100 0.292 0.000 0.994 12 G HN -0.030 nan 8.290 nan 0.000 0.541 13 R N -0.418 120.160 120.500 0.131 0.000 2.323 13 R HA 0.077 4.417 4.340 -0.000 0.000 0.198 13 R C 1.530 177.674 176.300 -0.261 0.000 0.988 13 R CA -0.290 55.771 56.100 -0.066 0.000 1.041 13 R CB 0.002 30.278 30.300 -0.040 0.000 0.926 13 R HN 0.212 nan 8.270 nan 0.000 0.476 14 C N -1.063 118.037 119.300 -0.333 0.000 3.065 14 C HA 0.289 4.748 4.460 -0.000 0.000 0.285 14 C C 2.477 177.419 174.990 -0.081 0.000 1.257 14 C CA -0.159 58.671 59.018 -0.313 0.000 1.691 14 C CB 0.095 27.572 27.740 -0.438 0.000 2.089 14 C HN 0.541 nan 8.230 nan 0.000 0.630 15 A N 1.305 124.149 122.820 0.039 0.000 1.883 15 A HA -0.043 4.276 4.320 -0.000 0.000 0.217 15 A C 2.348 179.999 177.584 0.111 0.000 1.186 15 A CA 2.250 54.388 52.037 0.168 0.000 0.624 15 A CB -0.841 18.288 19.000 0.216 0.000 0.822 15 A HN 0.554 nan 8.150 nan 0.000 0.444 16 A N 0.200 123.038 122.820 0.029 0.000 1.877 16 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 16 A C 2.157 179.653 177.584 -0.146 0.000 1.186 16 A CA 1.741 53.780 52.037 0.003 0.000 0.620 16 A CB -0.832 18.180 19.000 0.020 0.000 0.822 16 A HN 1.112 nan 8.150 nan 0.000 0.443 17 L N -1.915 119.166 121.223 -0.236 0.000 2.141 17 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 17 L C 2.153 178.691 176.870 -0.554 0.000 1.094 17 L CA 1.948 56.541 54.840 -0.412 0.000 0.763 17 L CB -0.592 41.196 42.059 -0.452 0.000 0.908 17 L HN 0.177 nan 8.230 nan 0.000 0.437 18 R N -0.273 119.965 120.500 -0.435 0.000 2.092 18 R HA 0.051 4.391 4.340 -0.000 0.000 0.231 18 R C 2.278 178.136 176.300 -0.738 0.000 1.119 18 R CA 1.869 57.610 56.100 -0.599 0.000 0.970 18 R CB -0.430 29.842 30.300 -0.046 0.000 0.864 18 R HN 0.429 nan 8.270 nan 0.000 0.440 19 M N 0.367 119.726 119.600 -0.402 0.000 2.159 19 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 19 M C 2.351 178.293 176.300 -0.596 0.000 1.063 19 M CA 1.450 56.543 55.300 -0.346 0.000 1.110 19 M CB -0.306 32.316 32.600 0.038 0.000 1.374 19 M HN 0.223 nan 8.290 nan 0.000 0.411 20 L N 0.685 121.377 121.223 -0.886 0.000 2.017 20 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 20 L C 2.267 178.663 176.870 -0.789 0.000 1.073 20 L CA 1.353 55.393 54.840 -1.333 0.000 0.745 20 L CB -0.181 41.226 42.059 -1.086 0.000 0.894 20 L HN 0.258 nan 8.230 nan 0.000 0.432 21 L N -0.328 120.445 121.223 -0.750 0.000 1.989 21 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 21 L C 2.850 179.517 176.870 -0.339 0.000 1.071 21 L CA 1.358 55.825 54.840 -0.622 0.000 0.749 21 L CB -0.881 40.489 42.059 -1.147 0.000 0.890 21 L HN 0.362 nan 8.230 nan 0.000 0.431 22 A N -0.236 122.330 122.820 -0.422 0.000 1.877 22 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 22 A C 1.981 179.507 177.584 -0.097 0.000 1.186 22 A CA 2.193 54.137 52.037 -0.155 0.000 0.620 22 A CB -0.716 17.991 19.000 -0.488 0.000 0.822 22 A HN 0.439 nan 8.150 nan 0.000 0.443 23 D N -0.453 119.852 120.400 -0.160 0.000 2.219 23 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 23 D C 1.889 178.181 176.300 -0.013 0.000 0.970 23 D CA 0.563 54.549 54.000 -0.023 0.000 0.851 23 D CB 0.180 41.047 40.800 0.111 0.000 0.943 23 D HN 0.114 nan 8.370 nan 0.000 0.488 24 Q N -0.463 119.288 119.800 -0.082 0.000 2.320 24 Q HA 0.052 4.392 4.340 -0.000 0.000 0.201 24 Q C 1.099 177.102 176.000 0.004 0.000 0.910 24 Q CA -0.299 55.480 55.803 -0.040 0.000 0.946 24 Q CB 0.216 28.902 28.738 -0.087 0.000 1.062 24 Q HN 0.267 nan 8.270 nan 0.000 0.503 25 G N 1.739 110.553 108.800 0.023 0.000 2.273 25 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.280 25 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.280 25 G C 0.026 174.985 174.900 0.099 0.000 1.047 25 G CA 0.186 45.324 45.100 0.063 0.000 0.869 25 G HN 0.174 nan 8.290 nan 0.000 0.502 26 Q N -0.028 119.855 119.800 0.139 0.000 2.221 26 Q HA 0.626 4.966 4.340 -0.000 0.000 0.242 26 Q C 0.536 176.756 176.000 0.367 0.000 0.940 26 Q CA 0.146 56.088 55.803 0.232 0.000 0.896 26 Q CB 1.739 30.634 28.738 0.262 0.000 1.226 26 Q HN 0.712 nan 8.270 nan 0.000 0.463 27 S N 0.414 116.312 115.700 0.330 0.000 2.509 27 S HA 0.804 5.274 4.470 -0.000 0.000 0.297 27 S C -0.857 174.017 174.600 0.456 0.000 1.118 27 S CA -0.846 57.525 58.200 0.285 0.000 1.074 27 S CB 0.852 64.104 63.200 0.086 0.000 1.038 27 S HN 0.641 nan 8.310 nan 0.000 0.498 28 W N 1.057 122.408 121.300 0.086 0.000 3.137 28 W HA 0.791 5.451 4.660 0.001 0.000 0.324 28 W C -1.449 175.101 176.519 0.052 0.000 1.253 28 W CA -1.052 56.355 57.345 0.103 0.000 1.183 28 W CB 1.001 30.559 29.460 0.163 0.000 1.424 28 W HN 0.681 nan 8.180 nan 0.000 0.566 29 K N 1.711 122.194 120.400 0.140 0.000 2.182 29 K HA 0.395 4.715 4.320 -0.000 0.000 0.262 29 K C -0.787 175.884 176.600 0.118 0.000 0.957 29 K CA -0.197 56.093 56.287 0.006 0.000 0.842 29 K CB 1.524 34.030 32.500 0.010 0.000 1.099 29 K HN 0.441 nan 8.250 nan 0.000 0.438 30 E N 3.128 123.357 120.200 0.049 0.000 2.151 30 E HA 0.192 4.542 4.350 -0.000 0.000 0.275 30 E C -0.803 175.847 176.600 0.082 0.000 0.936 30 E CA -0.563 55.919 56.400 0.137 0.000 0.777 30 E CB 1.581 31.360 29.700 0.131 0.000 1.108 30 E HN 0.503 nan 8.360 nan 0.000 0.401 31 E N 2.404 122.657 120.200 0.089 0.000 2.101 31 E HA 0.229 4.579 4.350 -0.000 0.000 0.260 31 E C -0.483 176.147 176.600 0.050 0.000 0.897 31 E CA -0.653 55.778 56.400 0.052 0.000 0.744 31 E CB 1.740 31.462 29.700 0.036 0.000 1.140 31 E HN 0.161 nan 8.360 nan 0.000 0.419 32 V N 3.094 123.035 119.914 0.046 0.000 2.555 32 V HA 0.102 4.222 4.120 -0.000 0.000 0.286 32 V C 0.356 176.456 176.094 0.009 0.000 1.044 32 V CA -0.362 61.958 62.300 0.033 0.000 1.026 32 V CB 1.364 33.214 31.823 0.046 0.000 0.981 32 V HN 0.304 nan 8.190 nan 0.000 0.480 33 V N 5.034 124.921 119.914 -0.045 0.000 2.334 33 V HA 0.321 4.440 4.120 -0.000 0.000 0.281 33 V C 0.509 176.651 176.094 0.079 0.000 1.016 33 V CA -0.553 61.730 62.300 -0.028 0.000 0.832 33 V CB 1.717 33.416 31.823 -0.207 0.000 0.999 33 V HN 1.052 nan 8.190 nan 0.000 0.439 34 T N 1.824 116.454 114.554 0.126 0.000 2.899 34 T HA 0.290 4.640 4.350 -0.000 0.000 0.295 34 T C 1.324 176.167 174.700 0.238 0.000 1.033 34 T CA -0.479 61.711 62.100 0.151 0.000 1.084 34 T CB 1.558 70.486 68.868 0.100 0.000 0.979 34 T HN 0.179 nan 8.240 nan 0.000 0.532 35 V N 1.858 121.889 119.914 0.195 0.000 2.469 35 V HA -0.150 3.969 4.120 -0.000 0.000 0.251 35 V C 2.602 178.826 176.094 0.216 0.000 1.064 35 V CA 2.033 64.458 62.300 0.209 0.000 1.066 35 V CB -1.177 30.696 31.823 0.083 0.000 0.667 35 V HN 0.863 nan 8.190 nan 0.000 0.461 36 E N 0.344 120.633 120.200 0.148 0.000 2.012 36 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 36 E C 2.360 179.042 176.600 0.137 0.000 1.007 36 E CA 2.036 58.504 56.400 0.114 0.000 0.816 36 E CB -0.965 28.782 29.700 0.079 0.000 0.762 36 E HN 0.525 nan 8.360 nan 0.000 0.451 37 T N 0.547 115.195 114.554 0.156 0.000 2.665 37 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 37 T C 1.341 176.173 174.700 0.220 0.000 1.035 37 T CA 1.354 63.549 62.100 0.158 0.000 1.151 37 T CB -0.498 68.463 68.868 0.155 0.000 0.862 37 T HN 0.379 nan 8.240 nan 0.000 0.438 38 W N 1.719 123.083 121.300 0.108 0.000 2.358 38 W HA -0.159 4.501 4.660 -0.001 0.000 0.303 38 W C 2.040 178.620 176.519 0.102 0.000 1.208 38 W CA 1.174 58.607 57.345 0.146 0.000 1.274 38 W CB -0.206 29.450 29.460 0.327 0.000 1.138 38 W HN 0.396 nan 8.180 nan 0.000 0.515 39 Q N -0.109 119.796 119.800 0.176 0.000 2.291 39 Q HA -0.223 4.117 4.340 -0.000 0.000 0.205 39 Q C 2.125 178.104 176.000 -0.035 0.000 0.970 39 Q CA 1.198 57.025 55.803 0.039 0.000 0.876 39 Q CB -0.351 28.436 28.738 0.082 0.000 0.935 39 Q HN 0.302 nan 8.270 nan 0.000 0.455 40 E N -0.274 119.913 120.200 -0.021 0.000 2.110 40 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 40 E C 1.276 177.818 176.600 -0.096 0.000 0.988 40 E CA 1.421 57.799 56.400 -0.038 0.000 0.804 40 E CB 0.093 29.787 29.700 -0.010 0.000 0.745 40 E HN 0.461 nan 8.360 nan 0.000 0.458 41 G N -0.097 108.593 108.800 -0.184 0.000 2.279 41 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.223 41 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.223 41 G C 1.311 176.074 174.900 -0.228 0.000 1.015 41 G CA 1.090 46.038 45.100 -0.253 0.000 0.621 41 G HN 0.464 nan 8.290 nan 0.000 0.506 42 S N 0.488 116.104 115.700 -0.140 0.000 2.356 42 S HA 0.041 4.511 4.470 -0.000 0.000 0.223 42 S C 2.274 176.819 174.600 -0.092 0.000 1.032 42 S CA 1.838 59.981 58.200 -0.095 0.000 1.005 42 S CB -0.333 62.839 63.200 -0.047 0.000 0.867 42 S HN 1.139 nan 8.310 nan 0.000 0.449 43 L N 2.144 123.320 121.223 -0.079 0.000 2.017 43 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 43 L C 2.503 179.335 176.870 -0.063 0.000 1.073 43 L CA 2.100 56.943 54.840 0.004 0.000 0.745 43 L CB -0.949 41.196 42.059 0.142 0.000 0.894 43 L HN 0.386 nan 8.230 nan 0.000 0.432 44 K N -0.507 119.631 120.400 -0.438 0.000 2.044 44 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 44 K C 1.988 178.463 176.600 -0.208 0.000 1.049 44 K CA 1.657 57.572 56.287 -0.621 0.000 0.927 44 K CB -0.362 31.447 32.500 -1.152 0.000 0.713 44 K HN 0.460 nan 8.250 nan 0.000 0.443 45 A N 0.628 123.335 122.820 -0.189 0.000 1.978 45 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 45 A C 2.047 179.590 177.584 -0.068 0.000 1.170 45 A CA 2.143 54.114 52.037 -0.110 0.000 0.636 45 A CB -0.652 18.290 19.000 -0.098 0.000 0.810 45 A HN 0.583 nan 8.150 nan 0.000 0.448 46 S N -1.913 113.764 115.700 -0.038 0.000 2.527 46 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 46 S C 0.620 175.220 174.600 -0.001 0.000 0.985 46 S CA 0.177 58.374 58.200 -0.004 0.000 0.921 46 S CB -1.033 62.189 63.200 0.037 0.000 0.772 46 S HN 0.425 nan 8.310 nan 0.000 0.529 47 C N 2.805 122.106 119.300 0.002 0.000 2.576 47 C HA 0.363 4.823 4.460 -0.000 0.000 0.401 47 C C 1.881 176.609 174.990 -0.435 0.000 1.314 47 C CA -0.761 58.189 59.018 -0.113 0.000 1.855 47 C CB -0.159 27.691 27.740 0.183 0.000 2.537 47 C HN 0.635 nan 8.230 nan 0.000 0.578 48 L N 3.912 124.512 121.223 -1.040 0.000 2.010 48 L HA -0.198 4.142 4.340 -0.000 0.000 0.219 48 L C 1.304 177.783 176.870 -0.652 0.000 1.077 48 L CA 2.380 56.686 54.840 -0.891 0.000 0.773 48 L CB -0.546 40.799 42.059 -1.189 0.000 0.892 48 L HN 0.786 nan 8.230 nan 0.000 0.436 49 Y N -0.393 119.737 120.300 -0.283 0.000 2.607 49 Y HA 0.467 5.017 4.550 -0.000 0.000 0.266 49 Y C 1.625 177.523 175.900 -0.004 0.000 1.178 49 Y CA -0.223 57.823 58.100 -0.090 0.000 1.226 49 Y CB -0.142 38.298 38.460 -0.033 0.000 1.144 49 Y HN 0.271 nan 8.280 nan 0.000 0.528 50 G N 0.428 109.280 108.800 0.086 0.000 2.168 50 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.257 50 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.257 50 G C 0.044 175.190 174.900 0.412 0.000 0.997 50 G CA 0.340 45.544 45.100 0.174 0.000 0.708 50 G HN 0.428 nan 8.290 nan 0.000 0.520 51 Q N -1.484 118.562 119.800 0.409 0.000 2.501 51 Q HA 0.762 5.101 4.340 -0.000 0.000 0.288 51 Q C -0.245 175.971 176.000 0.359 0.000 1.051 51 Q CA -1.015 55.054 55.803 0.444 0.000 0.788 51 Q CB 1.904 30.830 28.738 0.314 0.000 1.469 51 Q HN 0.219 nan 8.270 nan 0.000 0.416 52 L N 1.719 123.051 121.223 0.181 0.000 2.332 52 L HA 0.619 4.959 4.340 -0.000 0.000 0.269 52 L C -2.059 174.974 176.870 0.272 0.000 1.016 52 L CA -1.958 52.967 54.840 0.143 0.000 0.809 52 L CB 1.171 43.073 42.059 -0.262 0.000 1.280 52 L HN 0.449 nan 8.230 nan 0.000 0.447 53 P HA 0.165 nan 4.420 nan 0.000 0.276 53 P C -1.588 175.753 177.300 0.068 0.000 1.252 53 P CA -0.510 62.631 63.100 0.069 0.000 0.802 53 P CB 1.375 32.968 31.700 -0.179 0.000 1.035 54 K N 1.208 121.604 120.400 -0.006 0.000 2.324 54 K HA 0.534 4.853 4.320 -0.000 0.000 0.253 54 K C -1.950 174.611 176.600 -0.066 0.000 0.932 54 K CA -0.720 55.435 56.287 -0.219 0.000 0.799 54 K CB 1.269 33.658 32.500 -0.185 0.000 1.154 54 K HN 0.389 nan 8.250 nan 0.000 0.425 55 F N 2.412 122.182 119.950 -0.300 0.000 2.565 55 F HA 0.369 4.896 4.527 -0.000 0.000 0.313 55 F C -1.368 174.343 175.800 -0.148 0.000 1.091 55 F CA -0.389 57.505 58.000 -0.178 0.000 0.915 55 F CB 2.248 41.140 39.000 -0.180 0.000 1.208 55 F HN 0.513 nan 8.300 nan 0.000 0.453 56 Q N 3.983 123.400 119.800 -0.639 0.000 2.330 56 Q HA 0.268 4.608 4.340 -0.000 0.000 0.269 56 Q C -1.796 173.885 176.000 -0.531 0.000 1.022 56 Q CA -0.841 54.708 55.803 -0.423 0.000 0.796 56 Q CB 2.222 30.816 28.738 -0.241 0.000 1.271 56 Q HN 0.492 nan 8.270 nan 0.000 0.450 57 D N 2.245 122.524 120.400 -0.200 0.000 2.434 57 D HA 0.351 4.991 4.640 -0.000 0.000 0.275 57 D C 0.681 176.983 176.300 0.005 0.000 1.172 57 D CA 0.602 54.621 54.000 0.032 0.000 0.916 57 D CB 0.419 41.454 40.800 0.392 0.000 1.041 57 D HN 0.754 nan 8.370 nan 0.000 0.501 58 G N 4.021 112.783 108.800 -0.064 0.000 2.574 58 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.301 58 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.301 58 G C 0.768 175.644 174.900 -0.041 0.000 1.166 58 G CA 0.409 45.478 45.100 -0.051 0.000 0.971 58 G HN 0.504 nan 8.290 nan 0.000 0.542 59 D N 0.579 120.967 120.400 -0.020 0.000 2.348 59 D HA 0.130 4.770 4.640 -0.000 0.000 0.211 59 D C 0.963 177.253 176.300 -0.017 0.000 0.998 59 D CA 0.293 54.283 54.000 -0.017 0.000 0.873 59 D CB 0.320 41.116 40.800 -0.007 0.000 0.925 59 D HN 0.180 nan 8.370 nan 0.000 0.524 60 L N 1.465 122.679 121.223 -0.016 0.000 2.290 60 L HA 0.213 4.553 4.340 -0.000 0.000 0.284 60 L C -0.376 176.464 176.870 -0.050 0.000 1.078 60 L CA 0.271 55.094 54.840 -0.029 0.000 0.815 60 L CB 1.449 43.486 42.059 -0.036 0.000 1.162 60 L HN -0.317 nan 8.230 nan 0.000 0.435 61 T N 6.569 121.092 114.554 -0.051 0.000 2.792 61 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 61 T C -0.380 174.260 174.700 -0.099 0.000 0.990 61 T CA -0.341 61.705 62.100 -0.090 0.000 0.960 61 T CB 0.792 69.619 68.868 -0.069 0.000 0.939 61 T HN 0.420 nan 8.240 nan 0.000 0.439 62 L N 2.901 124.031 121.223 -0.156 0.000 2.354 62 L HA 0.693 5.033 4.340 -0.000 0.000 0.264 62 L C -1.216 175.462 176.870 -0.319 0.000 1.008 62 L CA -1.141 53.627 54.840 -0.120 0.000 0.819 62 L CB 1.819 43.847 42.059 -0.052 0.000 1.339 62 L HN 0.609 nan 8.230 nan 0.000 0.420 63 Y N -0.247 120.093 120.300 0.067 0.000 2.633 63 Y HA 0.522 5.072 4.550 -0.000 0.000 0.339 63 Y C -0.731 175.228 175.900 0.099 0.000 1.045 63 Y CA -0.758 57.405 58.100 0.105 0.000 1.098 63 Y CB 1.629 40.178 38.460 0.148 0.000 1.296 63 Y HN 0.430 nan 8.280 nan 0.000 0.494 64 Q N 0.022 119.972 119.800 0.251 0.000 2.554 64 Q HA -0.129 4.211 4.340 -0.000 0.000 0.224 64 Q C 0.807 176.799 176.000 -0.012 0.000 1.291 64 Q CA 0.577 56.449 55.803 0.115 0.000 0.526 64 Q CB -0.980 27.828 28.738 0.116 0.000 0.663 64 Q HN 0.998 nan 8.270 nan 0.000 0.319 65 S N 1.601 117.273 115.700 -0.048 0.000 2.370 65 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 65 S C 1.131 175.639 174.600 -0.153 0.000 1.033 65 S CA 1.902 60.024 58.200 -0.130 0.000 1.011 65 S CB -0.118 63.009 63.200 -0.121 0.000 0.852 65 S HN 0.662 nan 8.310 nan 0.000 0.457 66 N N 1.173 119.814 118.700 -0.098 0.000 2.331 66 N HA -0.033 4.707 4.740 -0.000 0.000 0.180 66 N C 1.738 177.145 175.510 -0.172 0.000 1.019 66 N CA 0.398 53.380 53.050 -0.112 0.000 0.881 66 N CB 0.028 38.493 38.487 -0.036 0.000 0.972 66 N HN 0.136 nan 8.380 nan 0.000 0.435 67 T N 2.600 117.079 114.554 -0.124 0.000 2.777 67 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 67 T C 1.681 176.260 174.700 -0.202 0.000 1.040 67 T CA 0.633 62.665 62.100 -0.114 0.000 1.141 67 T CB 0.083 68.931 68.868 -0.033 0.000 0.868 67 T HN -0.055 nan 8.240 nan 0.000 0.444 68 I N 0.259 120.663 120.570 -0.276 0.000 2.179 68 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 68 I C 2.180 177.990 176.117 -0.511 0.000 1.088 68 I CA 0.689 61.705 61.300 -0.473 0.000 1.357 68 I CB -0.144 37.478 38.000 -0.630 0.000 1.051 68 I HN -0.084 nan 8.210 nan 0.000 0.409 69 L N 0.132 121.068 121.223 -0.478 0.000 2.042 69 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 69 L C 2.794 179.121 176.870 -0.904 0.000 1.076 69 L CA 1.468 55.969 54.840 -0.566 0.000 0.749 69 L CB -0.521 41.294 42.059 -0.407 0.000 0.893 69 L HN 0.184 nan 8.230 nan 0.000 0.432 70 R N -1.285 118.693 120.500 -0.870 0.000 2.092 70 R HA -0.207 4.133 4.340 -0.000 0.000 0.231 70 R C 2.005 178.110 176.300 -0.325 0.000 1.119 70 R CA 0.587 56.181 56.100 -0.842 0.000 0.970 70 R CB -0.126 29.947 30.300 -0.379 0.000 0.864 70 R HN 0.232 nan 8.270 nan 0.000 0.440 71 H N 0.838 119.713 119.070 -0.326 0.000 2.326 71 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 71 H C 1.906 177.121 175.328 -0.188 0.000 1.081 71 H CA 0.861 56.794 56.048 -0.191 0.000 1.334 71 H CB 0.216 29.865 29.762 -0.189 0.000 1.385 71 H HN -0.133 nan 8.280 nan 0.000 0.504 72 L N 0.322 121.306 121.223 -0.399 0.000 2.083 72 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 72 L C 2.259 178.975 176.870 -0.257 0.000 1.083 72 L CA -0.075 54.522 54.840 -0.405 0.000 0.752 72 L CB -0.309 41.469 42.059 -0.468 0.000 0.899 72 L HN 0.179 nan 8.230 nan 0.000 0.433 73 G N 0.971 109.621 108.800 -0.249 0.000 2.440 73 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.218 73 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.218 73 G C 1.694 176.684 174.900 0.151 0.000 1.154 73 G CA 0.993 46.084 45.100 -0.015 0.000 0.767 73 G HN 0.500 nan 8.290 nan 0.000 0.552 74 R N 0.158 120.752 120.500 0.157 0.000 2.153 74 R HA 0.042 4.381 4.340 -0.000 0.000 0.218 74 R C 2.294 178.592 176.300 -0.003 0.000 1.072 74 R CA 1.818 58.005 56.100 0.145 0.000 0.990 74 R CB -0.870 29.498 30.300 0.114 0.000 0.889 74 R HN 0.351 nan 8.270 nan 0.000 0.452 75 T N -1.215 113.267 114.554 -0.119 0.000 3.054 75 T HA 0.160 4.510 4.350 -0.000 0.000 0.259 75 T C 1.715 176.385 174.700 -0.050 0.000 1.092 75 T CA 0.283 62.313 62.100 -0.116 0.000 1.121 75 T CB 0.039 68.766 68.868 -0.234 0.000 0.912 75 T HN 0.194 nan 8.240 nan 0.000 0.489 76 L N 0.565 121.759 121.223 -0.048 0.000 2.640 76 L HA 0.434 4.774 4.340 -0.000 0.000 0.230 76 L C 1.646 178.520 176.870 0.007 0.000 1.123 76 L CA 0.190 55.019 54.840 -0.019 0.000 0.900 76 L CB -0.189 41.843 42.059 -0.046 0.000 1.146 76 L HN 0.547 nan 8.230 nan 0.000 0.484 77 G N 1.175 109.993 108.800 0.031 0.000 2.212 77 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.255 77 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.255 77 G C -0.043 174.893 174.900 0.059 0.000 1.062 77 G CA -0.225 44.904 45.100 0.048 0.000 0.815 77 G HN 0.140 nan 8.290 nan 0.000 0.497 78 L N -0.285 120.997 121.223 0.098 0.000 3.094 78 L HA 0.478 4.818 4.340 -0.000 0.000 0.254 78 L C 0.272 177.248 176.870 0.176 0.000 1.298 78 L CA -0.913 53.984 54.840 0.095 0.000 1.050 78 L CB -0.369 41.751 42.059 0.101 0.000 1.420 78 L HN 0.327 nan 8.230 nan 0.000 0.548 79 Y N 0.050 120.404 120.300 0.090 0.000 2.666 79 Y HA 0.577 5.127 4.550 -0.000 0.000 0.264 79 Y C 1.033 176.953 175.900 0.034 0.000 1.054 79 Y CA -0.553 57.621 58.100 0.122 0.000 1.121 79 Y CB 0.516 39.079 38.460 0.172 0.000 1.190 79 Y HN 0.296 nan 8.280 nan 0.000 0.587 80 G N 1.368 110.261 108.800 0.154 0.000 2.795 80 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.664 80 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.664 80 G C 0.591 175.533 174.900 0.069 0.000 1.381 80 G CA -0.138 45.017 45.100 0.092 0.000 0.853 80 G HN 0.455 nan 8.290 nan 0.000 0.545 81 K N -0.397 120.028 120.400 0.042 0.000 2.393 81 K HA 0.354 4.674 4.320 -0.000 0.000 0.193 81 K C 0.423 177.036 176.600 0.021 0.000 1.026 81 K CA 1.249 57.553 56.287 0.029 0.000 1.064 81 K CB 0.292 32.806 32.500 0.023 0.000 0.833 81 K HN 0.870 nan 8.250 nan 0.000 0.521 82 D N -1.159 119.253 120.400 0.021 0.000 2.692 82 D HA -0.003 4.637 4.640 -0.000 0.000 0.303 82 D C 0.279 176.580 176.300 0.001 0.000 1.278 82 D CA -0.832 53.172 54.000 0.006 0.000 0.852 82 D CB 0.585 41.389 40.800 0.007 0.000 1.375 82 D HN -0.137 nan 8.370 nan 0.000 0.453 83 Q N -0.785 119.008 119.800 -0.012 0.000 2.170 83 Q HA -0.210 4.130 4.340 -0.000 0.000 0.203 83 Q C 1.720 177.721 176.000 0.001 0.000 0.976 83 Q CA 1.525 57.316 55.803 -0.020 0.000 0.858 83 Q CB 0.004 28.728 28.738 -0.023 0.000 0.907 83 Q HN 0.592 nan 8.270 nan 0.000 0.433 84 Q N 0.971 120.776 119.800 0.008 0.000 2.046 84 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 84 Q C 1.681 177.697 176.000 0.027 0.000 0.975 84 Q CA 1.198 57.010 55.803 0.015 0.000 0.836 84 Q CB 0.193 28.938 28.738 0.010 0.000 0.896 84 Q HN 0.381 nan 8.270 nan 0.000 0.428 85 E N 0.038 120.257 120.200 0.032 0.000 2.106 85 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 85 E C 1.961 178.609 176.600 0.081 0.000 0.984 85 E CA 0.769 57.196 56.400 0.044 0.000 0.806 85 E CB -0.126 29.599 29.700 0.043 0.000 0.750 85 E HN 0.472 nan 8.360 nan 0.000 0.458 86 A N 1.441 124.324 122.820 0.104 0.000 1.908 86 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 86 A C 1.887 179.597 177.584 0.209 0.000 1.181 86 A CA 0.644 52.803 52.037 0.203 0.000 0.627 86 A CB -0.538 18.460 19.000 -0.004 0.000 0.818 86 A HN 0.043 nan 8.150 nan 0.000 0.445 87 A N -0.093 122.789 122.820 0.103 0.000 1.898 87 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 87 A C 1.836 179.464 177.584 0.073 0.000 1.181 87 A CA 0.526 52.615 52.037 0.088 0.000 0.620 87 A CB -0.339 18.689 19.000 0.046 0.000 0.819 87 A HN 0.245 nan 8.150 nan 0.000 0.442 88 L N -0.629 120.623 121.223 0.049 0.000 2.093 88 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 88 L C 2.486 179.355 176.870 -0.001 0.000 1.085 88 L CA 0.872 55.723 54.840 0.019 0.000 0.755 88 L CB -0.595 41.469 42.059 0.008 0.000 0.904 88 L HN 0.227 nan 8.230 nan 0.000 0.435 89 V N -0.136 119.776 119.914 -0.005 0.000 2.343 89 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 89 V C 1.936 177.957 176.094 -0.122 0.000 1.051 89 V CA 1.039 63.253 62.300 -0.144 0.000 1.036 89 V CB -0.275 31.406 31.823 -0.238 0.000 0.654 89 V HN 0.098 nan 8.190 nan 0.000 0.451 90 D N -1.083 119.358 120.400 0.069 0.000 2.104 90 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 90 D C 2.323 178.670 176.300 0.077 0.000 0.994 90 D CA 0.588 54.674 54.000 0.143 0.000 0.830 90 D CB 0.330 41.255 40.800 0.208 0.000 0.959 90 D HN 0.296 nan 8.370 nan 0.000 0.452 91 M N 0.516 120.146 119.600 0.049 0.000 2.108 91 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 91 M C 2.013 178.332 176.300 0.031 0.000 1.066 91 M CA 0.722 56.040 55.300 0.029 0.000 1.107 91 M CB 0.307 32.911 32.600 0.008 0.000 1.356 91 M HN -0.294 nan 8.290 nan 0.000 0.406 92 V N 0.733 120.661 119.914 0.023 0.000 2.307 92 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 92 V C 2.229 178.386 176.094 0.105 0.000 1.045 92 V CA 2.193 64.540 62.300 0.079 0.000 1.024 92 V CB -1.165 30.670 31.823 0.020 0.000 0.651 92 V HN 0.620 nan 8.190 nan 0.000 0.449 93 N N 0.088 118.804 118.700 0.026 0.000 2.149 93 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 93 N C 1.482 177.053 175.510 0.101 0.000 1.019 93 N CA 1.765 54.852 53.050 0.063 0.000 0.857 93 N CB -0.061 38.505 38.487 0.132 0.000 0.997 93 N HN 0.467 nan 8.380 nan 0.000 0.426 94 D N -0.179 120.280 120.400 0.097 0.000 2.144 94 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 94 D C 1.826 178.186 176.300 0.100 0.000 0.978 94 D CA 0.994 55.046 54.000 0.087 0.000 0.833 94 D CB -0.754 40.086 40.800 0.067 0.000 0.961 94 D HN 0.393 nan 8.370 nan 0.000 0.470 95 G N 0.651 109.527 108.800 0.127 0.000 2.418 95 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 95 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 95 G C 1.849 176.942 174.900 0.322 0.000 1.158 95 G CA 0.756 45.965 45.100 0.181 0.000 0.771 95 G HN 0.234 nan 8.290 nan 0.000 0.545 96 V N 0.921 120.997 119.914 0.271 0.000 2.295 96 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 96 V C 2.667 178.813 176.094 0.087 0.000 1.049 96 V CA 2.324 64.674 62.300 0.084 0.000 1.024 96 V CB -0.342 31.451 31.823 -0.051 0.000 0.648 96 V HN 0.502 nan 8.190 nan 0.000 0.447 97 E N 0.645 120.900 120.200 0.092 0.000 2.077 97 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 97 E C 1.886 178.547 176.600 0.102 0.000 0.989 97 E CA 1.151 57.602 56.400 0.085 0.000 0.800 97 E CB -0.041 29.701 29.700 0.071 0.000 0.746 97 E HN 0.453 nan 8.360 nan 0.000 0.452 98 D N -0.023 120.441 120.400 0.107 0.000 2.104 98 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 98 D C 1.735 178.117 176.300 0.137 0.000 0.994 98 D CA 0.768 54.831 54.000 0.105 0.000 0.830 98 D CB -0.092 40.759 40.800 0.085 0.000 0.959 98 D HN 0.269 nan 8.370 nan 0.000 0.452 99 L N 0.862 122.178 121.223 0.155 0.000 2.093 99 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 99 L C 2.212 179.246 176.870 0.273 0.000 1.085 99 L CA 1.456 56.410 54.840 0.190 0.000 0.755 99 L CB -0.459 41.682 42.059 0.137 0.000 0.904 99 L HN -0.117 nan 8.230 nan 0.000 0.435 100 R N -0.609 120.017 120.500 0.211 0.000 2.096 100 R HA -0.162 4.177 4.340 -0.000 0.000 0.235 100 R C 2.157 178.624 176.300 0.278 0.000 1.127 100 R CA 0.656 56.897 56.100 0.235 0.000 0.968 100 R CB -0.016 30.363 30.300 0.133 0.000 0.861 100 R HN 0.219 nan 8.270 nan 0.000 0.440 101 C N 1.497 120.920 119.300 0.205 0.000 2.429 101 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 101 C C 1.781 176.898 174.990 0.212 0.000 1.262 101 C CA 0.084 59.207 59.018 0.175 0.000 1.733 101 C CB -0.898 26.914 27.740 0.121 0.000 2.010 101 C HN 0.357 nan 8.230 nan 0.000 0.483 102 K N -0.649 119.911 120.400 0.266 0.000 2.097 102 K HA -0.175 4.144 4.320 -0.000 0.000 0.205 102 K C 1.905 178.726 176.600 0.368 0.000 1.050 102 K CA 1.578 58.062 56.287 0.328 0.000 0.938 102 K CB -0.376 32.356 32.500 0.387 0.000 0.718 102 K HN 0.665 nan 8.250 nan 0.000 0.442 103 Y N 1.763 122.230 120.300 0.278 0.000 2.114 103 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 103 Y C 1.874 177.793 175.900 0.031 0.000 1.143 103 Y CA 1.423 59.569 58.100 0.077 0.000 1.135 103 Y CB -0.152 38.420 38.460 0.186 0.000 0.980 103 Y HN -0.091 nan 8.280 nan 0.000 0.499 104 I N -0.496 120.219 120.570 0.241 0.000 2.286 104 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 104 I C 2.399 178.610 176.117 0.157 0.000 1.115 104 I CA 1.487 62.918 61.300 0.218 0.000 1.392 104 I CB -0.540 37.597 38.000 0.227 0.000 1.065 104 I HN 0.189 nan 8.210 nan 0.000 0.418 105 S N 0.918 116.679 115.700 0.100 0.000 2.356 105 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 105 S C 1.910 176.526 174.600 0.028 0.000 1.032 105 S CA 1.314 59.562 58.200 0.079 0.000 1.005 105 S CB -0.448 62.804 63.200 0.087 0.000 0.867 105 S HN 0.315 nan 8.310 nan 0.000 0.449 106 L N 2.225 123.403 121.223 -0.076 0.000 1.970 106 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 106 L C 1.982 178.776 176.870 -0.127 0.000 1.071 106 L CA 1.718 56.452 54.840 -0.177 0.000 0.751 106 L CB -0.676 41.087 42.059 -0.494 0.000 0.889 106 L HN 0.186 nan 8.230 nan 0.000 0.432 107 I N -0.875 119.548 120.570 -0.246 0.000 2.118 107 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 107 I C 2.496 178.429 176.117 -0.307 0.000 1.070 107 I CA 1.934 63.056 61.300 -0.297 0.000 1.327 107 I CB -1.500 36.175 38.000 -0.542 0.000 1.034 107 I HN 0.337 nan 8.210 nan 0.000 0.405 108 Y N 0.447 120.683 120.300 -0.106 0.000 2.490 108 Y HA -0.055 4.495 4.550 -0.000 0.000 0.285 108 Y C 2.504 178.380 175.900 -0.042 0.000 1.117 108 Y CA 1.208 59.264 58.100 -0.074 0.000 1.262 108 Y CB -0.256 38.167 38.460 -0.062 0.000 1.043 108 Y HN 0.315 nan 8.280 nan 0.000 0.553 109 T N -4.510 110.107 114.554 0.104 0.000 2.954 109 T HA 0.174 4.524 4.350 -0.000 0.000 0.252 109 T C 0.648 175.373 174.700 0.042 0.000 0.983 109 T CA 0.329 62.470 62.100 0.068 0.000 0.941 109 T CB -0.057 68.851 68.868 0.066 0.000 1.141 109 T HN 0.080 nan 8.240 nan 0.000 0.500 110 N N 0.058 118.778 118.700 0.033 0.000 2.595 110 N HA 0.238 4.978 4.740 -0.000 0.000 0.291 110 N C -0.091 175.422 175.510 0.005 0.000 1.706 110 N CA -0.608 52.454 53.050 0.020 0.000 0.867 110 N CB -0.100 38.395 38.487 0.014 0.000 1.414 110 N HN 0.267 nan 8.380 nan 0.000 0.492 111 Y N 1.132 121.368 120.300 -0.105 0.000 2.049 111 Y HA -0.160 4.390 4.550 0.000 0.000 0.277 111 Y C 1.626 177.473 175.900 -0.088 0.000 1.143 111 Y CA 2.195 60.214 58.100 -0.135 0.000 1.115 111 Y CB 0.220 38.578 38.460 -0.171 0.000 0.975 111 Y HN 0.207 nan 8.280 nan 0.000 0.487 112 E N 0.047 120.294 120.200 0.079 0.000 2.077 112 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 112 E C 2.177 178.745 176.600 -0.054 0.000 0.989 112 E CA 1.384 57.787 56.400 0.005 0.000 0.800 112 E CB -0.502 29.244 29.700 0.076 0.000 0.746 112 E HN 0.534 nan 8.360 nan 0.000 0.452 113 A N -0.063 122.740 122.820 -0.029 0.000 2.067 113 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 113 A C 2.131 179.694 177.584 -0.035 0.000 1.156 113 A CA 1.283 53.306 52.037 -0.024 0.000 0.683 113 A CB -0.235 18.763 19.000 -0.003 0.000 0.808 113 A HN 0.313 nan 8.150 nan 0.000 0.455 114 G N -1.054 107.710 108.800 -0.060 0.000 3.062 114 G HA2 0.085 4.045 3.960 -0.000 0.000 0.228 114 G HA3 0.085 4.045 3.960 -0.000 0.000 0.228 114 G C 1.264 176.127 174.900 -0.062 0.000 1.094 114 G CA 0.620 45.696 45.100 -0.039 0.000 0.782 114 G HN 0.454 nan 8.290 nan 0.000 0.541 115 K N 1.157 121.441 120.400 -0.194 0.000 2.015 115 K HA -0.195 4.125 4.320 -0.000 0.000 0.216 115 K C 1.834 178.406 176.600 -0.047 0.000 1.052 115 K CA 2.072 58.215 56.287 -0.239 0.000 0.937 115 K CB -0.224 31.984 32.500 -0.488 0.000 0.719 115 K HN 0.166 nan 8.250 nan 0.000 0.446 116 D N 0.657 121.029 120.400 -0.047 0.000 2.133 116 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 116 D C 1.625 177.949 176.300 0.039 0.000 0.997 116 D CA 1.421 55.422 54.000 0.002 0.000 0.840 116 D CB -0.266 40.529 40.800 -0.008 0.000 0.947 116 D HN 0.367 nan 8.370 nan 0.000 0.452 117 D N 0.056 120.481 120.400 0.042 0.000 2.097 117 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 117 D C 1.950 178.300 176.300 0.084 0.000 0.989 117 D CA 0.701 54.732 54.000 0.052 0.000 0.827 117 D CB -0.691 40.139 40.800 0.049 0.000 0.966 117 D HN 0.311 nan 8.370 nan 0.000 0.456 118 Y N 1.787 122.085 120.300 -0.003 0.000 2.081 118 Y HA -0.275 4.275 4.550 -0.000 0.000 0.280 118 Y C 2.347 178.279 175.900 0.053 0.000 1.163 118 Y CA 1.401 59.518 58.100 0.029 0.000 1.135 118 Y CB -0.348 38.123 38.460 0.017 0.000 0.970 118 Y HN -0.205 nan 8.280 nan 0.000 0.498 119 V N 0.564 120.610 119.914 0.220 0.000 2.407 119 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 119 V C 2.176 178.305 176.094 0.057 0.000 1.055 119 V CA 2.308 64.699 62.300 0.152 0.000 1.049 119 V CB -0.626 31.281 31.823 0.140 0.000 0.662 119 V HN 0.365 nan 8.190 nan 0.000 0.455 120 K N 0.584 121.006 120.400 0.037 0.000 2.057 120 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 120 K C 2.093 178.690 176.600 -0.005 0.000 1.049 120 K CA 1.637 57.935 56.287 0.018 0.000 0.931 120 K CB -0.379 32.129 32.500 0.014 0.000 0.714 120 K HN 0.481 nan 8.250 nan 0.000 0.440 121 A N 0.754 123.547 122.820 -0.045 0.000 2.208 121 A HA 0.011 4.331 4.320 -0.000 0.000 0.209 121 A C 1.846 179.362 177.584 -0.114 0.000 1.161 121 A CA 0.224 52.216 52.037 -0.075 0.000 0.782 121 A CB -0.225 18.719 19.000 -0.093 0.000 0.816 121 A HN 0.179 nan 8.150 nan 0.000 0.477 122 L N 0.687 121.830 121.223 -0.132 0.000 2.042 122 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 122 L C -0.813 176.043 176.870 -0.023 0.000 1.076 122 L CA 2.332 57.094 54.840 -0.130 0.000 0.749 122 L CB -1.080 40.958 42.059 -0.036 0.000 0.893 122 L HN 0.152 nan 8.230 nan 0.000 0.432 123 P HA -0.107 nan 4.420 nan 0.000 0.216 123 P C 1.582 178.973 177.300 0.152 0.000 1.150 123 P CA 1.760 65.011 63.100 0.253 0.000 0.837 123 P CB -0.358 31.481 31.700 0.232 0.000 0.786 124 G N -0.557 108.273 108.800 0.049 0.000 2.448 124 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 124 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 124 G C 1.554 176.420 174.900 -0.056 0.000 1.127 124 G CA 0.514 45.615 45.100 0.002 0.000 0.766 124 G HN 0.230 nan 8.290 nan 0.000 0.552 125 Q N -0.244 119.507 119.800 -0.082 0.000 2.212 125 Q HA 0.192 4.532 4.340 -0.000 0.000 0.199 125 Q C 2.665 178.607 176.000 -0.095 0.000 0.950 125 Q CA 0.426 56.170 55.803 -0.098 0.000 0.863 125 Q CB -0.039 28.628 28.738 -0.118 0.000 0.944 125 Q HN 0.497 nan 8.270 nan 0.000 0.465 126 L N 0.210 121.328 121.223 -0.175 0.000 2.209 126 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 126 L C 2.395 179.014 176.870 -0.418 0.000 1.094 126 L CA 0.428 55.087 54.840 -0.302 0.000 0.790 126 L CB -0.349 41.299 42.059 -0.686 0.000 0.932 126 L HN 0.042 nan 8.230 nan 0.000 0.447 127 K N 0.802 120.995 120.400 -0.346 0.000 2.077 127 K HA -0.220 4.100 4.320 -0.000 0.000 0.213 127 K C -0.222 176.258 176.600 -0.199 0.000 1.051 127 K CA 2.098 58.294 56.287 -0.152 0.000 0.929 127 K CB -1.380 31.129 32.500 0.014 0.000 0.715 127 K HN 0.208 nan 8.250 nan 0.000 0.451 128 P HA -0.137 nan 4.420 nan 0.000 0.216 128 P C 1.208 178.213 177.300 -0.492 0.000 1.150 128 P CA 1.362 64.192 63.100 -0.451 0.000 0.843 128 P CB -0.123 31.174 31.700 -0.672 0.000 0.787 129 F N -0.503 119.324 119.950 -0.206 0.000 2.206 129 F HA -0.082 4.445 4.527 0.000 0.000 0.298 129 F C 2.454 178.117 175.800 -0.228 0.000 1.090 129 F CA 1.073 58.935 58.000 -0.231 0.000 1.323 129 F CB -1.219 37.618 39.000 -0.271 0.000 1.028 129 F HN -0.061 nan 8.300 nan 0.000 0.492 130 E N 0.366 120.522 120.200 -0.074 0.000 2.077 130 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 130 E C 2.063 178.643 176.600 -0.033 0.000 0.989 130 E CA 2.054 58.434 56.400 -0.034 0.000 0.800 130 E CB -0.509 29.235 29.700 0.072 0.000 0.746 130 E HN 0.224 nan 8.360 nan 0.000 0.452 131 T N 0.874 115.392 114.554 -0.061 0.000 2.746 131 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 131 T C 1.811 176.468 174.700 -0.071 0.000 1.039 131 T CA 1.361 63.424 62.100 -0.062 0.000 1.142 131 T CB -0.285 68.531 68.868 -0.087 0.000 0.866 131 T HN 0.123 nan 8.240 nan 0.000 0.444 132 L N 0.278 121.444 121.223 -0.096 0.000 2.012 132 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 132 L C 2.524 179.353 176.870 -0.069 0.000 1.073 132 L CA 1.219 56.011 54.840 -0.081 0.000 0.748 132 L CB -0.580 41.432 42.059 -0.079 0.000 0.891 132 L HN 0.254 nan 8.230 nan 0.000 0.431 133 L N -0.446 120.725 121.223 -0.088 0.000 2.012 133 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 133 L C 2.910 179.749 176.870 -0.052 0.000 1.073 133 L CA 1.709 56.494 54.840 -0.093 0.000 0.748 133 L CB -0.607 41.373 42.059 -0.132 0.000 0.891 133 L HN 0.423 nan 8.230 nan 0.000 0.431 134 S N -0.700 114.977 115.700 -0.038 0.000 2.400 134 S HA -0.271 4.199 4.470 -0.000 0.000 0.232 134 S C 1.737 176.322 174.600 -0.023 0.000 1.025 134 S CA 1.190 59.376 58.200 -0.023 0.000 0.993 134 S CB -0.442 62.750 63.200 -0.013 0.000 0.808 134 S HN 0.536 nan 8.310 nan 0.000 0.478 135 Q N 0.845 120.628 119.800 -0.029 0.000 2.444 135 Q HA 0.231 4.571 4.340 -0.000 0.000 0.206 135 Q C -0.037 175.950 176.000 -0.020 0.000 0.948 135 Q CA 0.170 55.959 55.803 -0.025 0.000 0.946 135 Q CB -0.133 28.587 28.738 -0.030 0.000 1.027 135 Q HN 0.548 nan 8.270 nan 0.000 0.513 136 N N 0.625 119.312 118.700 -0.022 0.000 2.626 136 N HA 0.073 4.813 4.740 -0.000 0.000 0.249 136 N C -1.182 174.319 175.510 -0.015 0.000 1.021 136 N CA -0.186 52.856 53.050 -0.013 0.000 0.886 136 N CB 0.620 39.102 38.487 -0.009 0.000 1.149 136 N HN -0.158 nan 8.380 nan 0.000 0.517 137 Q N 2.124 121.917 119.800 -0.011 0.000 2.457 137 Q HA -0.155 4.184 4.340 -0.000 0.000 0.283 137 Q C 0.887 176.874 176.000 -0.021 0.000 1.234 137 Q CA 1.338 57.133 55.803 -0.015 0.000 0.877 137 Q CB -1.822 26.905 28.738 -0.018 0.000 1.250 137 Q HN 1.001 nan 8.270 nan 0.000 0.481 138 G N -1.653 107.136 108.800 -0.018 0.000 2.233 138 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.270 138 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.270 138 G C 0.412 175.300 174.900 -0.021 0.000 1.011 138 G CA -0.482 44.608 45.100 -0.017 0.000 0.762 138 G HN 0.192 nan 8.290 nan 0.000 0.511 139 G N 0.166 108.949 108.800 -0.028 0.000 2.147 139 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 139 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 139 G C 0.666 175.546 174.900 -0.033 0.000 1.005 139 G CA -0.511 44.569 45.100 -0.032 0.000 0.713 139 G HN 0.245 nan 8.290 nan 0.000 0.515 140 K N 0.379 120.747 120.400 -0.053 0.000 2.361 140 K HA 0.117 4.436 4.320 -0.000 0.000 0.196 140 K C 2.151 178.651 176.600 -0.168 0.000 1.039 140 K CA 0.315 56.553 56.287 -0.080 0.000 1.001 140 K CB -0.287 32.176 32.500 -0.063 0.000 0.795 140 K HN 0.412 nan 8.250 nan 0.000 0.495 141 T N -1.370 113.056 114.554 -0.213 0.000 2.435 141 T HA 0.266 4.616 4.350 -0.000 0.000 0.177 141 T C 1.139 175.406 174.700 -0.721 0.000 0.716 141 T CA -0.515 61.277 62.100 -0.513 0.000 1.523 141 T CB -0.254 68.431 68.868 -0.304 0.000 2.878 141 T HN -0.346 nan 8.240 nan 0.000 0.405 142 F N -0.691 119.301 119.950 0.070 0.000 2.585 142 F HA 0.577 5.104 4.527 -0.000 0.000 0.350 142 F C 1.667 177.508 175.800 0.068 0.000 1.074 142 F CA -1.837 56.233 58.000 0.116 0.000 1.032 142 F CB 0.633 39.646 39.000 0.020 0.000 1.330 142 F HN -0.162 nan 8.300 nan 0.000 0.495 143 I N 0.372 121.088 120.570 0.244 0.000 2.315 143 I HA -0.009 4.161 4.170 -0.000 0.000 0.248 143 I C 0.010 176.141 176.117 0.023 0.000 1.117 143 I CA 1.352 62.658 61.300 0.011 0.000 1.404 143 I CB 0.059 38.020 38.000 -0.063 0.000 1.071 143 I HN 0.092 nan 8.210 nan 0.000 0.419 144 V N 1.021 120.971 119.914 0.059 0.000 2.525 144 V HA 0.718 4.837 4.120 -0.000 0.000 0.299 144 V C 0.304 176.442 176.094 0.072 0.000 1.034 144 V CA -0.301 62.018 62.300 0.032 0.000 0.863 144 V CB 0.522 32.336 31.823 -0.016 0.000 0.999 144 V HN 0.601 nan 8.190 nan 0.000 0.423 145 G N 4.472 113.314 108.800 0.070 0.000 2.645 145 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.239 145 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.239 145 G C -0.209 174.789 174.900 0.162 0.000 1.331 145 G CA 0.234 45.386 45.100 0.086 0.000 0.890 145 G HN 0.731 nan 8.290 nan 0.000 0.572 146 D N 1.008 121.508 120.400 0.167 0.000 2.643 146 D HA 0.218 4.858 4.640 -0.000 0.000 0.244 146 D C 0.706 177.194 176.300 0.314 0.000 1.257 146 D CA 0.424 54.577 54.000 0.254 0.000 0.831 146 D CB 0.845 41.727 40.800 0.137 0.000 1.043 146 D HN 0.635 nan 8.370 nan 0.000 0.488 147 Q N 1.059 120.969 119.800 0.184 0.000 2.309 147 Q HA 0.282 4.622 4.340 -0.000 0.000 0.273 147 Q C -1.283 174.306 176.000 -0.684 0.000 1.040 147 Q CA -0.670 55.008 55.803 -0.207 0.000 0.834 147 Q CB 2.665 31.352 28.738 -0.085 0.000 1.345 147 Q HN 0.130 nan 8.270 nan 0.000 0.414 148 I N 3.062 122.825 120.570 -1.345 0.000 2.752 148 I HA 0.070 4.240 4.170 -0.000 0.000 0.287 148 I C -0.160 175.684 176.117 -0.455 0.000 1.188 148 I CA 0.728 61.325 61.300 -1.171 0.000 1.427 148 I CB 0.631 38.010 38.000 -1.036 0.000 1.365 148 I HN 0.830 nan 8.210 nan 0.000 0.585 149 S N 5.360 120.862 115.700 -0.330 0.000 2.704 149 S HA 0.358 4.828 4.470 -0.000 0.000 0.296 149 S C 0.545 175.059 174.600 -0.144 0.000 1.138 149 S CA -0.711 57.359 58.200 -0.218 0.000 0.875 149 S CB 1.192 64.201 63.200 -0.318 0.000 1.151 149 S HN 0.635 nan 8.310 nan 0.000 0.500 150 F N 0.064 119.970 119.950 -0.073 0.000 2.269 150 F HA 0.222 4.748 4.527 -0.000 0.000 0.301 150 F C 2.167 177.960 175.800 -0.011 0.000 1.082 150 F CA 0.680 58.678 58.000 -0.004 0.000 1.360 150 F CB -1.078 37.814 39.000 -0.181 0.000 1.041 150 F HN 0.635 nan 8.300 nan 0.000 0.512 151 A N 0.788 123.199 122.820 -0.681 0.000 1.972 151 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 151 A C 2.031 179.519 177.584 -0.159 0.000 1.169 151 A CA 1.744 53.539 52.037 -0.403 0.000 0.635 151 A CB -0.938 17.768 19.000 -0.490 0.000 0.810 151 A HN 0.477 nan 8.150 nan 0.000 0.446 152 D N -1.075 119.224 120.400 -0.169 0.000 2.117 152 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 152 D C 1.645 177.844 176.300 -0.168 0.000 0.987 152 D CA 1.525 55.456 54.000 -0.115 0.000 0.829 152 D CB -0.280 40.381 40.800 -0.232 0.000 0.961 152 D HN 0.632 nan 8.370 nan 0.000 0.460 153 Y N 0.367 120.645 120.300 -0.037 0.000 2.242 153 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 153 Y C 2.052 177.935 175.900 -0.029 0.000 1.137 153 Y CA 0.087 58.163 58.100 -0.041 0.000 1.181 153 Y CB -0.238 38.182 38.460 -0.067 0.000 0.989 153 Y HN -0.428 nan 8.280 nan 0.000 0.527 154 N N 0.527 119.298 118.700 0.118 0.000 2.142 154 N HA -0.116 4.623 4.740 -0.000 0.000 0.186 154 N C 1.927 177.426 175.510 -0.020 0.000 1.023 154 N CA 0.107 53.187 53.050 0.050 0.000 0.852 154 N CB 0.259 38.779 38.487 0.054 0.000 0.998 154 N HN 0.105 nan 8.380 nan 0.000 0.424 155 L N 1.370 122.556 121.223 -0.061 0.000 2.017 155 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 155 L C 2.010 178.847 176.870 -0.056 0.000 1.073 155 L CA 1.096 55.843 54.840 -0.154 0.000 0.745 155 L CB -0.648 41.306 42.059 -0.175 0.000 0.894 155 L HN -0.015 nan 8.230 nan 0.000 0.432 156 L N -0.086 121.156 121.223 0.032 0.000 2.013 156 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 156 L C 2.185 179.075 176.870 0.034 0.000 1.073 156 L CA 2.406 57.266 54.840 0.035 0.000 0.753 156 L CB -0.995 41.047 42.059 -0.028 0.000 0.890 156 L HN 0.545 nan 8.230 nan 0.000 0.432 157 D N -1.264 119.163 120.400 0.045 0.000 2.117 157 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 157 D C 2.148 178.459 176.300 0.017 0.000 0.987 157 D CA 1.309 55.346 54.000 0.060 0.000 0.829 157 D CB -0.140 40.705 40.800 0.074 0.000 0.961 157 D HN 0.299 nan 8.370 nan 0.000 0.460 158 L N 0.157 121.368 121.223 -0.021 0.000 2.042 158 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 158 L C 2.142 179.063 176.870 0.085 0.000 1.076 158 L CA 1.504 56.335 54.840 -0.015 0.000 0.749 158 L CB -0.476 41.517 42.059 -0.109 0.000 0.893 158 L HN 0.201 nan 8.230 nan 0.000 0.432 159 L N -1.487 119.741 121.223 0.007 0.000 2.017 159 L HA -0.244 4.095 4.340 -0.000 0.000 0.208 159 L C 2.519 179.448 176.870 0.098 0.000 1.073 159 L CA 1.341 56.206 54.840 0.043 0.000 0.745 159 L CB -0.716 41.356 42.059 0.021 0.000 0.894 159 L HN 0.280 nan 8.230 nan 0.000 0.432 160 L N -0.808 120.460 121.223 0.075 0.000 2.012 160 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 160 L C 2.468 179.382 176.870 0.074 0.000 1.073 160 L CA 1.057 55.947 54.840 0.084 0.000 0.748 160 L CB -0.541 41.577 42.059 0.099 0.000 0.891 160 L HN -0.177 nan 8.230 nan 0.000 0.431 161 I N -2.668 117.914 120.570 0.020 0.000 2.546 161 I HA -0.085 4.085 4.170 -0.000 0.000 0.255 161 I C 1.488 177.549 176.117 -0.093 0.000 1.163 161 I CA 0.852 62.109 61.300 -0.073 0.000 1.457 161 I CB -0.709 37.129 38.000 -0.269 0.000 1.092 161 I HN -0.043 nan 8.210 nan 0.000 0.434 162 H N 1.026 120.104 119.070 0.013 0.000 2.470 162 H HA 0.056 4.612 4.556 -0.000 0.000 0.289 162 H C 2.055 177.457 175.328 0.124 0.000 1.033 162 H CA 0.992 57.108 56.048 0.114 0.000 1.331 162 H CB 0.117 29.942 29.762 0.106 0.000 1.414 162 H HN 0.298 nan 8.280 nan 0.000 0.545 163 E N 0.227 120.532 120.200 0.175 0.000 2.204 163 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 163 E C 2.171 178.839 176.600 0.113 0.000 0.989 163 E CA 0.451 56.933 56.400 0.138 0.000 0.824 163 E CB 0.076 29.843 29.700 0.111 0.000 0.756 163 E HN 0.289 nan 8.360 nan 0.000 0.477 164 V N 1.007 120.980 119.914 0.099 0.000 2.488 164 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 164 V C 2.390 178.544 176.094 0.099 0.000 1.046 164 V CA 1.058 63.409 62.300 0.086 0.000 1.053 164 V CB -0.330 31.535 31.823 0.071 0.000 0.679 164 V HN 0.165 nan 8.190 nan 0.000 0.458 165 L N 0.542 121.837 121.223 0.120 0.000 2.044 165 L HA 0.233 4.573 4.340 -0.000 0.000 0.205 165 L C 1.335 178.285 176.870 0.134 0.000 1.075 165 L CA 2.020 56.941 54.840 0.136 0.000 0.747 165 L CB -0.271 41.880 42.059 0.153 0.000 0.903 165 L HN 0.206 nan 8.230 nan 0.000 0.435 166 A N -0.226 122.690 122.820 0.160 0.000 3.030 166 A HA 0.585 4.905 4.320 -0.000 0.000 0.335 166 A C -2.525 175.137 177.584 0.130 0.000 1.089 166 A CA -1.276 50.850 52.037 0.148 0.000 0.807 166 A CB -0.373 18.742 19.000 0.192 0.000 1.099 166 A HN 0.096 nan 8.150 nan 0.000 0.474 167 P HA 0.195 nan 4.420 nan 0.000 0.260 167 P C 1.245 178.596 177.300 0.084 0.000 1.172 167 P CA 2.362 65.514 63.100 0.087 0.000 0.760 167 P CB 0.660 32.401 31.700 0.068 0.000 0.773 168 G N 2.624 111.476 108.800 0.087 0.000 2.176 168 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.253 168 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.253 168 G C 1.261 176.222 174.900 0.101 0.000 0.979 168 G CA 0.197 45.345 45.100 0.080 0.000 0.641 168 G HN 0.694 nan 8.290 nan 0.000 0.530 169 C N -0.058 119.322 119.300 0.134 0.000 2.403 169 C HA 0.201 4.660 4.460 -0.000 0.000 0.282 169 C C 2.477 177.620 174.990 0.254 0.000 1.297 169 C CA 1.332 60.457 59.018 0.180 0.000 1.785 169 C CB -1.310 26.551 27.740 0.202 0.000 1.963 169 C HN 0.483 nan 8.230 nan 0.000 0.507 170 L N 0.872 122.230 121.223 0.224 0.000 2.591 170 L HA 0.066 4.406 4.340 -0.000 0.000 0.228 170 L C 1.877 178.876 176.870 0.215 0.000 1.133 170 L CA 0.559 55.578 54.840 0.297 0.000 0.880 170 L CB -0.637 41.541 42.059 0.198 0.000 1.033 170 L HN 0.246 nan 8.230 nan 0.000 0.450 171 D N 1.242 121.707 120.400 0.109 0.000 2.218 171 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 171 D C 2.118 178.378 176.300 -0.066 0.000 0.976 171 D CA 1.308 55.324 54.000 0.028 0.000 0.853 171 D CB 0.221 41.030 40.800 0.014 0.000 0.939 171 D HN 0.305 nan 8.370 nan 0.000 0.481 172 A N -0.457 122.243 122.820 -0.200 0.000 2.208 172 A HA 0.049 4.369 4.320 -0.000 0.000 0.209 172 A C 0.180 177.322 177.584 -0.738 0.000 1.161 172 A CA 0.119 51.846 52.037 -0.518 0.000 0.782 172 A CB -0.229 18.318 19.000 -0.755 0.000 0.816 172 A HN 0.068 nan 8.150 nan 0.000 0.477 173 F N -0.031 119.926 119.950 0.012 0.000 2.443 173 F HA 0.337 4.864 4.527 -0.000 0.000 0.369 173 F C -1.664 174.143 175.800 0.012 0.000 1.090 173 F CA -2.442 55.564 58.000 0.009 0.000 1.129 173 F CB 1.405 40.413 39.000 0.013 0.000 1.367 173 F HN -0.016 nan 8.300 nan 0.000 0.465 174 P HA -0.165 nan 4.420 nan 0.000 0.215 174 P C 1.272 178.624 177.300 0.086 0.000 1.153 174 P CA 1.326 64.469 63.100 0.072 0.000 0.853 174 P CB 0.267 31.986 31.700 0.032 0.000 0.788 175 L N -0.774 120.505 121.223 0.092 0.000 2.056 175 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 175 L C 2.453 179.373 176.870 0.083 0.000 1.078 175 L CA 0.461 55.340 54.840 0.066 0.000 0.749 175 L CB -0.578 41.501 42.059 0.033 0.000 0.901 175 L HN -0.363 nan 8.230 nan 0.000 0.433 176 L N -0.758 120.522 121.223 0.095 0.000 2.083 176 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 176 L C 2.840 179.810 176.870 0.166 0.000 1.083 176 L CA 0.633 55.525 54.840 0.087 0.000 0.752 176 L CB -0.229 41.855 42.059 0.042 0.000 0.899 176 L HN 0.105 nan 8.230 nan 0.000 0.433 177 S N -0.012 115.778 115.700 0.149 0.000 2.353 177 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 177 S C 2.178 176.836 174.600 0.097 0.000 1.035 177 S CA 1.368 59.640 58.200 0.120 0.000 1.025 177 S CB -0.355 62.905 63.200 0.101 0.000 0.902 177 S HN 0.513 nan 8.310 nan 0.000 0.440 178 A N 0.321 123.195 122.820 0.090 0.000 1.933 178 A HA -0.105 4.214 4.320 -0.000 0.000 0.218 178 A C 2.532 180.157 177.584 0.069 0.000 1.175 178 A CA 1.077 53.150 52.037 0.060 0.000 0.628 178 A CB -0.366 18.661 19.000 0.045 0.000 0.814 178 A HN 0.331 nan 8.150 nan 0.000 0.444 179 Y N 0.848 121.127 120.300 -0.036 0.000 2.145 179 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 179 Y C 2.000 177.871 175.900 -0.049 0.000 1.145 179 Y CA 1.071 59.134 58.100 -0.061 0.000 1.148 179 Y CB -0.170 38.256 38.460 -0.057 0.000 0.981 179 Y HN -0.093 nan 8.280 nan 0.000 0.507 180 V N 0.469 120.416 119.914 0.055 0.000 2.407 180 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 180 V C 2.597 178.640 176.094 -0.086 0.000 1.055 180 V CA 1.902 64.171 62.300 -0.052 0.000 1.049 180 V CB -1.550 30.306 31.823 0.056 0.000 0.662 180 V HN 0.673 nan 8.190 nan 0.000 0.455 181 G N 1.141 109.919 108.800 -0.037 0.000 2.433 181 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 181 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 181 G C 1.611 176.469 174.900 -0.069 0.000 1.186 181 G CA 1.039 46.117 45.100 -0.036 0.000 0.779 181 G HN 0.624 nan 8.290 nan 0.000 0.543 182 R N -0.455 119.985 120.500 -0.100 0.000 2.115 182 R HA 0.200 4.540 4.340 -0.000 0.000 0.226 182 R C 2.264 178.481 176.300 -0.139 0.000 1.100 182 R CA 0.782 56.815 56.100 -0.112 0.000 0.980 182 R CB -0.569 29.657 30.300 -0.122 0.000 0.875 182 R HN 0.270 nan 8.270 nan 0.000 0.445 183 L N 1.531 122.616 121.223 -0.231 0.000 2.093 183 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 183 L C 2.216 179.011 176.870 -0.126 0.000 1.085 183 L CA 1.641 56.345 54.840 -0.227 0.000 0.755 183 L CB -0.359 41.438 42.059 -0.437 0.000 0.904 183 L HN 0.166 nan 8.230 nan 0.000 0.435 184 S N -0.686 114.948 115.700 -0.111 0.000 2.474 184 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 184 S C 1.919 176.499 174.600 -0.034 0.000 0.997 184 S CA 0.834 58.998 58.200 -0.059 0.000 0.949 184 S CB -0.248 62.923 63.200 -0.049 0.000 0.766 184 S HN 0.464 nan 8.310 nan 0.000 0.517 185 A N 1.171 123.968 122.820 -0.038 0.000 2.218 185 A HA 0.185 4.505 4.320 -0.000 0.000 0.209 185 A C 0.861 178.443 177.584 -0.004 0.000 1.168 185 A CA -0.188 51.837 52.037 -0.019 0.000 0.804 185 A CB -0.048 18.938 19.000 -0.023 0.000 0.834 185 A HN 0.331 nan 8.150 nan 0.000 0.482 186 R N 1.074 121.573 120.500 -0.001 0.000 2.502 186 R HA 0.083 4.423 4.340 -0.000 0.000 0.292 186 R C -1.403 174.917 176.300 0.034 0.000 0.998 186 R CA -0.950 55.163 56.100 0.023 0.000 1.056 186 R CB 0.300 30.622 30.300 0.037 0.000 0.939 186 R HN 0.252 nan 8.270 nan 0.000 0.411 187 P HA -0.299 nan 4.420 nan 0.000 0.216 187 P C 0.367 177.700 177.300 0.055 0.000 1.167 187 P CA 1.757 64.881 63.100 0.039 0.000 0.933 187 P CB 0.147 31.869 31.700 0.036 0.000 0.793 188 K N -1.225 119.213 120.400 0.063 0.000 2.097 188 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 188 K C 2.277 178.945 176.600 0.113 0.000 1.050 188 K CA 0.843 57.179 56.287 0.082 0.000 0.938 188 K CB -0.693 31.848 32.500 0.068 0.000 0.718 188 K HN 0.034 nan 8.250 nan 0.000 0.442 189 L N 2.017 123.300 121.223 0.100 0.000 2.056 189 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 189 L C 2.200 179.134 176.870 0.107 0.000 1.078 189 L CA 1.767 56.681 54.840 0.124 0.000 0.749 189 L CB -0.406 41.716 42.059 0.104 0.000 0.901 189 L HN 0.020 nan 8.230 nan 0.000 0.433 190 K N -0.803 119.634 120.400 0.061 0.000 2.032 190 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 190 K C 1.980 178.600 176.600 0.033 0.000 1.048 190 K CA 1.481 57.784 56.287 0.027 0.000 0.927 190 K CB -0.213 32.300 32.500 0.021 0.000 0.712 190 K HN 0.417 nan 8.250 nan 0.000 0.441 191 A N 0.597 123.458 122.820 0.069 0.000 1.902 191 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 191 A C 1.991 179.635 177.584 0.100 0.000 1.181 191 A CA 1.304 53.386 52.037 0.075 0.000 0.623 191 A CB -0.779 18.273 19.000 0.088 0.000 0.818 191 A HN 0.515 nan 8.150 nan 0.000 0.443 192 F N 0.331 120.282 119.950 0.001 0.000 2.102 192 F HA -0.133 4.393 4.527 -0.000 0.000 0.298 192 F C 1.740 177.497 175.800 -0.071 0.000 1.105 192 F CA 1.405 59.411 58.000 0.011 0.000 1.239 192 F CB -0.344 38.676 39.000 0.035 0.000 0.991 192 F HN 0.129 nan 8.300 nan 0.000 0.474 193 L N 0.399 121.461 121.223 -0.269 0.000 2.187 193 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 193 L C 2.444 179.155 176.870 -0.265 0.000 1.100 193 L CA 1.770 56.272 54.840 -0.564 0.000 0.765 193 L CB -1.807 40.043 42.059 -0.347 0.000 0.904 193 L HN 0.312 nan 8.230 nan 0.000 0.437 194 A N -1.800 120.944 122.820 -0.127 0.000 2.238 194 A HA 0.140 4.460 4.320 -0.000 0.000 0.210 194 A C 1.288 178.854 177.584 -0.031 0.000 1.179 194 A CA 0.433 52.446 52.037 -0.041 0.000 0.827 194 A CB -0.370 18.621 19.000 -0.016 0.000 0.856 194 A HN 0.410 nan 8.150 nan 0.000 0.488 195 S N -0.357 115.297 115.700 -0.077 0.000 2.592 195 S HA 0.351 4.821 4.470 -0.000 0.000 0.271 195 S C -1.826 172.753 174.600 -0.036 0.000 1.326 195 S CA -0.896 57.274 58.200 -0.050 0.000 1.024 195 S CB 0.938 64.110 63.200 -0.046 0.000 0.921 195 S HN 0.024 nan 8.310 nan 0.000 0.527 196 P HA -0.120 nan 4.420 nan 0.000 0.218 196 P C 1.052 178.346 177.300 -0.011 0.000 1.148 196 P CA 1.027 64.122 63.100 -0.008 0.000 0.822 196 P CB 0.133 31.831 31.700 -0.002 0.000 0.784 197 E N -1.057 119.139 120.200 -0.006 0.000 2.160 197 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 197 E C 1.762 178.369 176.600 0.012 0.000 0.991 197 E CA 0.897 57.315 56.400 0.030 0.000 0.810 197 E CB -0.074 29.680 29.700 0.090 0.000 0.742 197 E HN 0.424 nan 8.360 nan 0.000 0.466 198 Y N -0.088 120.058 120.300 -0.257 0.000 2.284 198 Y HA -0.133 4.417 4.550 -0.000 0.000 0.293 198 Y C 2.608 178.427 175.900 -0.136 0.000 1.140 198 Y CA 0.294 58.220 58.100 -0.290 0.000 1.153 198 Y CB -0.280 37.790 38.460 -0.650 0.000 1.114 198 Y HN -0.310 nan 8.280 nan 0.000 0.521 199 V N 2.056 121.979 119.914 0.014 0.000 2.380 199 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 199 V C 2.485 178.529 176.094 -0.084 0.000 1.063 199 V CA 1.368 63.655 62.300 -0.021 0.000 1.055 199 V CB -0.808 31.038 31.823 0.040 0.000 0.657 199 V HN 0.267 nan 8.190 nan 0.000 0.455 200 N N 0.545 119.205 118.700 -0.066 0.000 2.383 200 N HA 0.198 4.938 4.740 -0.000 0.000 0.192 200 N C 0.235 175.708 175.510 -0.062 0.000 1.141 200 N CA 0.520 53.538 53.050 -0.052 0.000 0.851 200 N CB -0.205 38.267 38.487 -0.026 0.000 0.976 200 N HN 0.445 nan 8.380 nan 0.000 0.465 201 L N 2.540 123.700 121.223 -0.104 0.000 2.317 201 L HA 0.450 4.790 4.340 -0.000 0.000 0.281 201 L C -2.142 174.662 176.870 -0.110 0.000 1.024 201 L CA -1.919 52.871 54.840 -0.083 0.000 0.810 201 L CB 1.189 43.211 42.059 -0.062 0.000 1.240 201 L HN -0.509 nan 8.230 nan 0.000 0.427 202 P HA 0.068 nan 4.420 nan 0.000 0.274 202 P C 0.722 177.986 177.300 -0.061 0.000 1.237 202 P CA -0.380 62.677 63.100 -0.073 0.000 0.793 202 P CB 0.676 32.338 31.700 -0.064 0.000 0.977 203 I N 1.251 121.789 120.570 -0.053 0.000 2.202 203 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 203 I C 0.884 177.034 176.117 0.055 0.000 1.091 203 I CA 0.858 62.155 61.300 -0.006 0.000 1.368 203 I CB 0.069 38.081 38.000 0.019 0.000 1.058 203 I HN 0.203 nan 8.210 nan 0.000 0.410 204 N N -0.855 117.851 118.700 0.011 0.000 2.453 204 N HA 0.337 5.077 4.740 -0.000 0.000 0.290 204 N C 0.690 176.177 175.510 -0.037 0.000 1.250 204 N CA -0.087 52.978 53.050 0.026 0.000 0.815 204 N CB 1.477 39.890 38.487 -0.122 0.000 1.381 204 N HN -0.045 nan 8.380 nan 0.000 0.510 205 G N 0.035 108.851 108.800 0.026 0.000 2.430 205 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 205 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 205 G C 0.902 175.738 174.900 -0.106 0.000 1.146 205 G CA 0.432 45.505 45.100 -0.045 0.000 0.793 205 G HN 0.715 nan 8.290 nan 0.000 0.537 206 N N 0.543 119.111 118.700 -0.219 0.000 2.434 206 N HA 0.168 4.908 4.740 -0.000 0.000 0.196 206 N C 1.480 176.829 175.510 -0.268 0.000 1.183 206 N CA 0.516 53.410 53.050 -0.259 0.000 0.849 206 N CB -0.357 37.891 38.487 -0.398 0.000 0.992 206 N HN 0.389 nan 8.380 nan 0.000 0.460 207 G N -0.199 108.463 108.800 -0.230 0.000 2.166 207 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.260 207 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.260 207 G C -0.252 174.484 174.900 -0.274 0.000 0.986 207 G CA 0.639 45.616 45.100 -0.205 0.000 0.683 207 G HN 0.544 nan 8.290 nan 0.000 0.527 208 K N 0.075 120.237 120.400 -0.396 0.000 2.156 208 K HA 0.705 5.025 4.320 -0.000 0.000 0.250 208 K C 0.426 176.784 176.600 -0.403 0.000 0.955 208 K CA -0.423 55.532 56.287 -0.553 0.000 0.855 208 K CB 1.407 33.355 32.500 -0.921 0.000 1.101 208 K HN 0.630 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.614 119.800 -0.309 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 209 Q CA 0.000 55.765 55.803 -0.064 0.000 1.022 209 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481