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 2biw_1_B DATA FIRST_RESID 12 DATA SEQUENCE QRSYSPQDWL RGYQSQPQEW DYWVEDVEGS IPPDLQGTLY RNGPGLLEIG DATA SEQUENCE DRPLKHPFDG DGMVTAFKFP GDGRVHFQSK FVRTQGYVEE QKAGKMIYRG DATA SEQUENCE VFGSQPAGGW LKTIFDLRLK NIANTNITYW GDRLLALWEG GQPHRLEPSN DATA SEQUENCE LATIGLDDLG GILAEGQPLS AHPRIDPAST FDGGQPCYVT FSIKSSLSST DATA SEQUENCE LTLLELDPQG KLLRQKTETF PGFAFIHDFA ITPHYAIFLQ NNVTLNGLPY DATA SEQUENCE LFGLRGAGEC VQFHPDKPAQ IILVPRDGGE IKRIPVQAGF VFHHANAFEE DATA SEQUENCE NGKIILDSIC YNSLPQVDTD GDFRSTNFDN LDPGQLWRFT IDPAAATVEK DATA SEQUENCE QLMVSRCCEF PVVHPQQVGR PYRYVYMGAA HHSTGNAPLQ AILKVDLESG DATA SEQUENCE TETLRSFAPH GFAGEPIFVP RPGGVAEDDG WLLCLIYKAD LHRSELVILD DATA SEQUENCE AQDITAPAIA TLKLKHHIPY PLHGSWAQT 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.028 176.000 0.047 0.000 1.003 12 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 12 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 13 R N 0.932 121.444 120.500 0.019 0.000 2.694 13 R HA 0.390 4.733 4.340 0.004 0.000 0.268 13 R C 0.478 176.829 176.300 0.086 0.000 1.061 13 R CA 0.689 56.815 56.100 0.044 0.000 1.133 13 R CB 0.598 30.738 30.300 -0.266 0.000 1.020 13 R HN 0.802 nan 8.270 nan 0.000 0.475 14 S N 0.763 116.570 115.700 0.178 0.000 2.568 14 S HA 0.115 4.588 4.470 0.004 0.000 0.232 14 S C -0.416 174.190 174.600 0.011 0.000 0.975 14 S CA -0.603 57.589 58.200 -0.014 0.000 0.949 14 S CB -0.059 63.006 63.200 -0.226 0.000 0.829 14 S HN 0.626 nan 8.310 nan 0.000 0.479 15 Y N -1.526 118.749 120.300 -0.041 0.000 2.638 15 Y HA 0.804 5.356 4.550 0.004 0.000 0.335 15 Y C -0.810 175.175 175.900 0.142 0.000 1.155 15 Y CA -1.193 56.934 58.100 0.044 0.000 1.046 15 Y CB 0.912 39.427 38.460 0.092 0.000 1.303 15 Y HN -0.007 nan 8.280 nan 0.000 0.460 16 S N 1.526 117.382 115.700 0.260 0.000 2.501 16 S HA 0.521 4.994 4.470 0.004 0.000 0.301 16 S C -2.291 172.573 174.600 0.440 0.000 1.096 16 S CA -1.894 56.406 58.200 0.167 0.000 1.063 16 S CB 1.542 64.856 63.200 0.189 0.000 1.042 16 S HN 0.581 nan 8.310 nan 0.000 0.494 17 P HA -0.051 nan 4.420 nan 0.000 0.219 17 P C 0.885 178.471 177.300 0.476 0.000 1.146 17 P CA 1.073 64.500 63.100 0.545 0.000 0.808 17 P CB 0.177 32.107 31.700 0.382 0.000 0.779 18 Q N -0.987 118.997 119.800 0.307 0.000 2.096 18 Q HA -0.105 4.238 4.340 0.004 0.000 0.197 18 Q C 1.846 177.978 176.000 0.221 0.000 0.964 18 Q CA 1.183 57.113 55.803 0.211 0.000 0.838 18 Q CB -0.618 28.206 28.738 0.142 0.000 0.906 18 Q HN 0.164 nan 8.270 nan 0.000 0.444 19 D N -0.516 120.069 120.400 0.308 0.000 2.104 19 D HA -0.185 4.457 4.640 0.004 0.000 0.194 19 D C 1.312 177.752 176.300 0.232 0.000 0.994 19 D CA 0.888 55.106 54.000 0.364 0.000 0.830 19 D CB -0.315 40.839 40.800 0.589 0.000 0.959 19 D HN 0.332 nan 8.370 nan 0.000 0.452 20 W N 1.470 122.775 121.300 0.009 0.000 2.354 20 W HA -0.112 4.550 4.660 0.004 0.000 0.315 20 W C 1.995 178.539 176.519 0.043 0.000 1.206 20 W CA 1.148 58.297 57.345 -0.327 0.000 1.290 20 W CB -0.697 28.754 29.460 -0.015 0.000 1.152 20 W HN -0.070 nan 8.180 nan 0.000 0.489 21 L N 0.633 121.808 121.223 -0.080 0.000 2.127 21 L HA -0.213 4.129 4.340 0.004 0.000 0.211 21 L C 2.798 179.590 176.870 -0.130 0.000 1.089 21 L CA 1.776 56.496 54.840 -0.201 0.000 0.757 21 L CB -0.892 41.122 42.059 -0.076 0.000 0.899 21 L HN 0.029 nan 8.230 nan 0.000 0.434 22 R N 0.306 120.756 120.500 -0.084 0.000 2.117 22 R HA -0.167 4.175 4.340 0.004 0.000 0.243 22 R C 2.056 178.163 176.300 -0.321 0.000 1.143 22 R CA 1.478 57.502 56.100 -0.127 0.000 0.968 22 R CB -0.402 29.904 30.300 0.010 0.000 0.863 22 R HN 0.400 nan 8.270 nan 0.000 0.444 23 G N -1.643 106.740 108.800 -0.696 0.000 2.744 23 G HA2 -0.188 3.775 3.960 0.004 0.000 0.211 23 G HA3 -0.188 3.775 3.960 0.004 0.000 0.211 23 G C 0.659 174.822 174.900 -1.229 0.000 1.143 23 G CA 0.095 44.151 45.100 -1.740 0.000 0.788 23 G HN 0.402 nan 8.290 nan 0.000 0.534 24 Y N 0.305 120.313 120.300 -0.486 0.000 2.468 24 Y HA 0.237 4.789 4.550 0.004 0.000 0.268 24 Y C 1.547 177.436 175.900 -0.019 0.000 1.177 24 Y CA -0.598 57.408 58.100 -0.156 0.000 1.265 24 Y CB 0.334 38.798 38.460 0.007 0.000 1.103 24 Y HN 0.164 nan 8.280 nan 0.000 0.522 25 Q N 0.481 120.344 119.800 0.106 0.000 2.392 25 Q HA 0.084 4.427 4.340 0.004 0.000 0.262 25 Q C 0.299 176.509 176.000 0.351 0.000 1.003 25 Q CA -0.117 55.796 55.803 0.183 0.000 0.888 25 Q CB 0.800 29.583 28.738 0.076 0.000 1.260 25 Q HN 0.185 nan 8.270 nan 0.000 0.435 26 S N 1.763 117.629 115.700 0.277 0.000 2.573 26 S HA -0.009 4.463 4.470 0.004 0.000 0.277 26 S C -0.058 174.725 174.600 0.306 0.000 1.346 26 S CA -0.266 58.094 58.200 0.266 0.000 1.034 26 S CB 0.629 63.957 63.200 0.212 0.000 0.879 26 S HN 0.433 nan 8.310 nan 0.000 0.528 27 Q N 1.828 121.771 119.800 0.239 0.000 2.644 27 Q HA 0.358 4.701 4.340 0.004 0.000 0.245 27 Q C -2.276 173.948 176.000 0.373 0.000 1.064 27 Q CA -2.212 53.735 55.803 0.239 0.000 0.860 27 Q CB 0.854 29.639 28.738 0.077 0.000 1.145 27 Q HN 0.215 nan 8.270 nan 0.000 0.515 28 P HA -0.087 nan 4.420 nan 0.000 0.229 28 P C -0.196 177.206 177.300 0.170 0.000 1.160 28 P CA 0.614 63.825 63.100 0.184 0.000 0.777 28 P CB 0.401 32.143 31.700 0.070 0.000 0.814 29 Q N 0.431 120.298 119.800 0.112 0.000 2.230 29 Q HA 0.196 4.539 4.340 0.004 0.000 0.248 29 Q C -0.278 175.575 176.000 -0.246 0.000 0.915 29 Q CA -0.351 55.343 55.803 -0.182 0.000 0.900 29 Q CB 1.007 29.455 28.738 -0.482 0.000 1.229 29 Q HN 0.181 nan 8.270 nan 0.000 0.439 30 E N 1.852 121.854 120.200 -0.330 0.000 2.214 30 E HA 0.352 4.705 4.350 0.004 0.000 0.274 30 E C -1.371 175.002 176.600 -0.379 0.000 0.977 30 E CA -0.346 55.940 56.400 -0.190 0.000 0.827 30 E CB 1.148 30.829 29.700 -0.033 0.000 1.130 30 E HN 0.377 nan 8.360 nan 0.000 0.394 31 W N 0.868 122.161 121.300 -0.012 0.000 3.033 31 W HA 0.353 5.016 4.660 0.004 0.000 0.336 31 W C -0.850 175.683 176.519 0.023 0.000 1.173 31 W CA -0.559 56.850 57.345 0.107 0.000 1.185 31 W CB 1.574 31.218 29.460 0.307 0.000 1.425 31 W HN 0.269 nan 8.180 nan 0.000 0.536 32 D N 2.031 122.670 120.400 0.399 0.000 2.613 32 D HA 0.280 4.923 4.640 0.004 0.000 0.230 32 D C -1.738 174.762 176.300 0.333 0.000 1.365 32 D CA -0.367 53.758 54.000 0.209 0.000 0.976 32 D CB 0.988 41.875 40.800 0.144 0.000 1.415 32 D HN 0.379 nan 8.370 nan 0.000 0.589 33 Y N 0.066 120.428 120.300 0.103 0.000 2.604 33 Y HA 0.590 5.142 4.550 0.004 0.000 0.331 33 Y C -1.697 174.066 175.900 -0.227 0.000 1.158 33 Y CA -1.615 56.470 58.100 -0.024 0.000 1.056 33 Y CB 0.342 38.890 38.460 0.148 0.000 1.330 33 Y HN 0.073 nan 8.280 nan 0.000 0.457 34 W N 2.510 123.769 121.300 -0.068 0.000 2.304 34 W HA 0.543 5.205 4.660 0.004 0.000 0.313 34 W C -0.477 176.136 176.519 0.157 0.000 1.323 34 W CA -0.645 56.659 57.345 -0.068 0.000 1.223 34 W CB 1.053 30.448 29.460 -0.108 0.000 1.237 34 W HN 0.412 nan 8.180 nan 0.000 0.535 35 V N 3.753 123.845 119.914 0.298 0.000 2.529 35 V HA -0.071 4.051 4.120 0.004 0.000 0.292 35 V C 0.861 177.089 176.094 0.223 0.000 1.028 35 V CA 0.254 62.724 62.300 0.284 0.000 1.074 35 V CB 1.082 33.007 31.823 0.170 0.000 0.958 35 V HN 0.774 nan 8.190 nan 0.000 0.481 36 E N 2.399 122.704 120.200 0.175 0.000 2.206 36 E HA 0.002 4.354 4.350 0.004 0.000 0.195 36 E C 0.621 177.257 176.600 0.060 0.000 0.935 36 E CA -0.076 56.386 56.400 0.104 0.000 0.875 36 E CB 0.347 30.092 29.700 0.075 0.000 0.841 36 E HN 0.793 nan 8.360 nan 0.000 0.477 37 D N 1.046 121.473 120.400 0.044 0.000 2.470 37 D HA 0.104 4.746 4.640 0.004 0.000 0.226 37 D C -1.428 174.883 176.300 0.019 0.000 1.196 37 D CA 0.038 54.047 54.000 0.016 0.000 0.979 37 D CB 0.507 41.300 40.800 -0.012 0.000 1.059 37 D HN -0.168 nan 8.370 nan 0.000 0.515 38 V N 4.316 124.245 119.914 0.024 0.000 2.443 38 V HA 0.245 4.367 4.120 0.004 0.000 0.293 38 V C 0.211 176.312 176.094 0.012 0.000 1.021 38 V CA -0.881 61.434 62.300 0.024 0.000 0.848 38 V CB 1.814 33.663 31.823 0.043 0.000 0.998 38 V HN 0.332 nan 8.190 nan 0.000 0.424 39 E N 2.872 123.075 120.200 0.004 0.000 2.283 39 E HA 0.638 4.991 4.350 0.004 0.000 0.271 39 E C 0.777 177.378 176.600 0.001 0.000 1.031 39 E CA 0.330 56.731 56.400 0.002 0.000 0.868 39 E CB 1.623 31.324 29.700 0.001 0.000 1.094 39 E HN 1.011 nan 8.360 nan 0.000 0.401 40 G N 1.738 110.538 108.800 0.000 0.000 2.562 40 G HA2 -0.247 3.716 3.960 0.004 0.000 0.250 40 G HA3 -0.247 3.716 3.960 0.004 0.000 0.250 40 G C -0.481 174.418 174.900 -0.003 0.000 1.269 40 G CA -0.280 44.818 45.100 -0.003 0.000 0.919 40 G HN 0.500 nan 8.290 nan 0.000 0.574 41 S N -0.504 115.189 115.700 -0.011 0.000 2.557 41 S HA 0.615 5.087 4.470 0.004 0.000 0.291 41 S C 0.252 174.828 174.600 -0.040 0.000 1.116 41 S CA -0.493 57.700 58.200 -0.013 0.000 0.992 41 S CB 1.408 64.603 63.200 -0.008 0.000 1.028 41 S HN 0.692 nan 8.310 nan 0.000 0.484 42 I N 4.853 125.404 120.570 -0.031 0.000 2.533 42 I HA 0.182 4.355 4.170 0.004 0.000 0.284 42 I C -1.896 174.139 176.117 -0.136 0.000 1.109 42 I CA -1.725 59.527 61.300 -0.080 0.000 1.412 42 I CB 0.300 38.329 38.000 0.049 0.000 1.396 42 I HN 0.329 nan 8.210 nan 0.000 0.543 43 P HA 0.078 nan 4.420 nan 0.000 0.264 43 P C -2.282 174.881 177.300 -0.229 0.000 1.193 43 P CA -1.198 61.742 63.100 -0.268 0.000 0.763 43 P CB 0.181 31.570 31.700 -0.519 0.000 0.810 44 P HA -0.105 nan 4.420 nan 0.000 0.222 44 P C 0.840 178.131 177.300 -0.016 0.000 1.153 44 P CA 1.250 64.334 63.100 -0.026 0.000 0.798 44 P CB -0.014 31.694 31.700 0.014 0.000 0.796 45 D N -0.917 119.484 120.400 0.002 0.000 2.349 45 D HA -0.027 4.616 4.640 0.004 0.000 0.224 45 D C 0.601 176.929 176.300 0.047 0.000 1.029 45 D CA 0.004 54.064 54.000 0.100 0.000 0.879 45 D CB -0.555 40.380 40.800 0.226 0.000 0.906 45 D HN 0.147 nan 8.370 nan 0.000 0.528 46 L N 1.432 122.429 121.223 -0.376 0.000 2.342 46 L HA 0.206 4.549 4.340 0.004 0.000 0.285 46 L C -0.777 176.044 176.870 -0.082 0.000 1.095 46 L CA 0.319 54.821 54.840 -0.564 0.000 0.843 46 L CB 0.287 41.529 42.059 -1.362 0.000 1.201 46 L HN -0.113 nan 8.230 nan 0.000 0.445 47 Q N 4.419 124.359 119.800 0.234 0.000 2.274 47 Q HA 0.760 5.102 4.340 0.004 0.000 0.268 47 Q C -0.223 175.894 176.000 0.195 0.000 1.015 47 Q CA -0.385 55.570 55.803 0.253 0.000 0.775 47 Q CB 2.180 31.008 28.738 0.150 0.000 1.256 47 Q HN 0.938 nan 8.270 nan 0.000 0.442 48 G N 0.895 109.730 108.800 0.059 0.000 2.332 48 G HA2 0.079 4.042 3.960 0.004 0.000 0.265 48 G HA3 0.079 4.042 3.960 0.004 0.000 0.265 48 G C -1.330 173.333 174.900 -0.395 0.000 1.329 48 G CA -0.759 44.067 45.100 -0.456 0.000 0.949 48 G HN 0.361 nan 8.290 nan 0.000 0.476 49 T N 0.582 114.686 114.554 -0.750 0.000 2.848 49 T HA 0.551 4.903 4.350 0.004 0.000 0.285 49 T C -0.843 173.627 174.700 -0.383 0.000 0.995 49 T CA -0.326 61.459 62.100 -0.525 0.000 0.970 49 T CB 1.810 70.147 68.868 -0.884 0.000 0.976 49 T HN 0.898 nan 8.240 nan 0.000 0.441 50 L N 4.613 125.919 121.223 0.139 0.000 2.268 50 L HA 0.486 4.829 4.340 0.004 0.000 0.289 50 L C -1.442 175.458 176.870 0.050 0.000 1.064 50 L CA -0.387 54.646 54.840 0.322 0.000 0.824 50 L CB -0.414 41.956 42.059 0.518 0.000 1.202 50 L HN 0.547 nan 8.230 nan 0.000 0.433 51 Y N 4.846 125.260 120.300 0.191 0.000 2.323 51 Y HA 0.666 5.218 4.550 0.004 0.000 0.331 51 Y C 0.381 176.360 175.900 0.131 0.000 1.092 51 Y CA -0.345 57.817 58.100 0.104 0.000 1.150 51 Y CB 1.203 39.701 38.460 0.064 0.000 1.200 51 Y HN 0.557 nan 8.280 nan 0.000 0.472 52 R N 2.275 122.931 120.500 0.259 0.000 2.698 52 R HA 0.459 4.801 4.340 0.004 0.000 0.275 52 R C -1.678 174.686 176.300 0.107 0.000 1.001 52 R CA -0.727 55.481 56.100 0.179 0.000 0.896 52 R CB 1.366 31.765 30.300 0.165 0.000 1.218 52 R HN 0.733 nan 8.270 nan 0.000 0.462 53 N N 0.717 119.473 118.700 0.093 0.000 2.328 53 N HA 0.763 5.505 4.740 0.004 0.000 0.299 53 N C -1.335 174.208 175.510 0.056 0.000 1.179 53 N CA -0.078 53.003 53.050 0.053 0.000 0.793 53 N CB 2.317 40.848 38.487 0.073 0.000 1.366 53 N HN 0.803 nan 8.380 nan 0.000 0.493 54 G N 0.417 109.237 108.800 0.033 0.000 2.349 54 G HA2 0.292 4.255 3.960 0.004 0.000 0.294 54 G HA3 0.292 4.255 3.960 0.004 0.000 0.294 54 G C -3.228 171.708 174.900 0.059 0.000 1.380 54 G CA -0.736 44.409 45.100 0.076 0.000 0.811 54 G HN 0.406 nan 8.290 nan 0.000 0.519 55 P HA 0.269 nan 4.420 nan 0.000 0.276 55 P C 0.642 178.011 177.300 0.114 0.000 1.253 55 P CA 0.372 63.558 63.100 0.142 0.000 0.766 55 P CB 1.323 33.146 31.700 0.205 0.000 0.845 56 G N 3.150 112.025 108.800 0.124 0.000 2.850 56 G HA2 0.206 4.169 3.960 0.004 0.000 0.211 56 G HA3 0.206 4.169 3.960 0.004 0.000 0.211 56 G C 0.107 175.247 174.900 0.399 0.000 1.124 56 G CA -0.018 45.166 45.100 0.140 0.000 0.769 56 G HN 0.359 nan 8.290 nan 0.000 0.535 57 L N 0.706 122.172 121.223 0.405 0.000 2.346 57 L HA 0.517 4.859 4.340 0.004 0.000 0.276 57 L C 0.392 177.378 176.870 0.193 0.000 1.006 57 L CA -0.681 54.323 54.840 0.273 0.000 0.817 57 L CB 2.461 44.639 42.059 0.198 0.000 1.272 57 L HN 0.011 nan 8.230 nan 0.000 0.421 58 L N 1.918 123.240 121.223 0.166 0.000 2.731 58 L HA 0.286 4.629 4.340 0.004 0.000 0.240 58 L C 0.241 177.183 176.870 0.120 0.000 1.120 58 L CA 0.330 55.255 54.840 0.141 0.000 0.913 58 L CB 0.223 42.385 42.059 0.172 0.000 1.213 58 L HN 0.671 nan 8.230 nan 0.000 0.515 59 E N -0.207 120.055 120.200 0.104 0.000 2.413 59 E HA 0.376 4.728 4.350 0.004 0.000 0.277 59 E C -1.192 175.442 176.600 0.057 0.000 0.958 59 E CA -0.757 55.689 56.400 0.077 0.000 0.779 59 E CB 1.673 31.410 29.700 0.063 0.000 1.278 59 E HN 0.045 nan 8.360 nan 0.000 0.456 60 I N 1.622 122.215 120.570 0.040 0.000 2.468 60 I HA 0.477 4.650 4.170 0.004 0.000 0.285 60 I C 0.867 176.984 176.117 -0.001 0.000 1.039 60 I CA 0.189 61.497 61.300 0.014 0.000 1.074 60 I CB 1.393 39.406 38.000 0.022 0.000 1.228 60 I HN 0.976 nan 8.210 nan 0.000 0.436 61 G N 5.725 114.514 108.800 -0.018 0.000 2.596 61 G HA2 -0.366 3.597 3.960 0.004 0.000 0.304 61 G HA3 -0.366 3.597 3.960 0.004 0.000 0.304 61 G C 0.383 175.281 174.900 -0.004 0.000 1.189 61 G CA 0.794 45.882 45.100 -0.019 0.000 0.986 61 G HN 0.826 nan 8.290 nan 0.000 0.548 62 D N 0.807 121.206 120.400 -0.003 0.000 2.368 62 D HA 0.205 4.847 4.640 0.004 0.000 0.218 62 D C 0.988 177.295 176.300 0.011 0.000 1.112 62 D CA 0.032 54.035 54.000 0.004 0.000 0.834 62 D CB -0.031 40.768 40.800 -0.002 0.000 0.953 62 D HN 0.624 nan 8.370 nan 0.000 0.505 63 R N 1.189 121.699 120.500 0.017 0.000 2.229 63 R HA 0.425 4.768 4.340 0.004 0.000 0.332 63 R C -2.647 173.680 176.300 0.044 0.000 0.989 63 R CA -1.780 54.337 56.100 0.028 0.000 0.842 63 R CB 1.184 31.500 30.300 0.028 0.000 1.119 63 R HN 0.049 nan 8.270 nan 0.000 0.456 64 P HA 0.046 nan 4.420 nan 0.000 0.272 64 P C -0.264 177.092 177.300 0.094 0.000 1.223 64 P CA -0.190 62.953 63.100 0.072 0.000 0.784 64 P CB 0.625 32.361 31.700 0.059 0.000 0.923 65 L N 2.347 123.641 121.223 0.118 0.000 2.417 65 L HA 0.211 4.553 4.340 0.004 0.000 0.268 65 L C 1.859 178.829 176.870 0.167 0.000 1.158 65 L CA -0.178 54.739 54.840 0.127 0.000 0.819 65 L CB 0.257 42.379 42.059 0.105 0.000 1.112 65 L HN 0.486 nan 8.230 nan 0.000 0.458 66 K N 0.680 121.180 120.400 0.166 0.000 2.288 66 K HA -0.062 4.260 4.320 0.004 0.000 0.201 66 K C 0.246 176.989 176.600 0.237 0.000 1.048 66 K CA 0.984 57.390 56.287 0.199 0.000 0.956 66 K CB 0.230 32.836 32.500 0.176 0.000 0.746 66 K HN 0.502 nan 8.250 nan 0.000 0.461 67 H N -1.358 117.690 119.070 -0.037 0.000 3.087 67 H HA 0.119 4.677 4.556 0.004 0.000 0.348 67 H C -2.482 172.545 175.328 -0.502 0.000 1.092 67 H CA -1.666 54.156 56.048 -0.377 0.000 1.285 67 H CB 2.275 31.882 29.762 -0.259 0.000 1.875 67 H HN -0.185 nan 8.280 nan 0.000 0.512 68 P HA -0.154 nan 4.420 nan 0.000 0.218 68 P C 1.382 178.746 177.300 0.107 0.000 1.146 68 P CA 0.983 63.794 63.100 -0.482 0.000 0.813 68 P CB 0.010 31.229 31.700 -0.802 0.000 0.778 69 F N 0.630 120.656 119.950 0.126 0.000 2.451 69 F HA -0.058 4.472 4.527 0.004 0.000 0.299 69 F C 1.678 177.580 175.800 0.169 0.000 1.101 69 F CA 0.285 58.277 58.000 -0.014 0.000 1.436 69 F CB -1.390 37.207 39.000 -0.671 0.000 1.074 69 F HN -0.029 nan 8.300 nan 0.000 0.553 70 D N -0.221 120.399 120.400 0.365 0.000 2.349 70 D HA 0.043 4.685 4.640 0.004 0.000 0.224 70 D C 1.483 177.894 176.300 0.186 0.000 1.029 70 D CA 0.288 54.472 54.000 0.306 0.000 0.879 70 D CB -0.238 40.720 40.800 0.263 0.000 0.906 70 D HN 0.118 nan 8.370 nan 0.000 0.528 71 G N 0.767 109.674 108.800 0.180 0.000 2.406 71 G HA2 0.044 4.007 3.960 0.004 0.000 0.251 71 G HA3 0.044 4.007 3.960 0.004 0.000 0.251 71 G C 0.035 175.008 174.900 0.122 0.000 1.271 71 G CA -0.487 44.704 45.100 0.152 0.000 0.859 71 G HN -0.060 nan 8.290 nan 0.000 0.540 72 D N 0.954 121.439 120.400 0.142 0.000 2.533 72 D HA 0.112 4.755 4.640 0.004 0.000 0.236 72 D C 1.082 177.445 176.300 0.104 0.000 1.137 72 D CA 0.792 54.864 54.000 0.120 0.000 0.867 72 D CB 1.107 42.059 40.800 0.253 0.000 1.170 72 D HN 0.409 nan 8.370 nan 0.000 0.474 73 G N 1.834 110.614 108.800 -0.032 0.000 2.406 73 G HA2 0.340 4.302 3.960 0.004 0.000 0.251 73 G HA3 0.340 4.302 3.960 0.004 0.000 0.251 73 G C -0.238 174.529 174.900 -0.222 0.000 1.271 73 G CA -0.426 44.622 45.100 -0.086 0.000 0.859 73 G HN 0.451 nan 8.290 nan 0.000 0.540 74 M N 3.540 122.955 119.600 -0.308 0.000 2.165 74 M HA 0.438 4.920 4.480 0.004 0.000 0.283 74 M C -1.335 174.772 176.300 -0.321 0.000 0.978 74 M CA -0.592 54.359 55.300 -0.583 0.000 0.948 74 M CB 1.943 33.980 32.600 -0.938 0.000 1.599 74 M HN 0.253 nan 8.290 nan 0.000 0.450 75 V N 3.470 123.215 119.914 -0.281 0.000 2.539 75 V HA 0.684 4.807 4.120 0.004 0.000 0.292 75 V C 0.204 176.183 176.094 -0.190 0.000 1.045 75 V CA -0.291 61.913 62.300 -0.160 0.000 0.945 75 V CB 2.009 33.766 31.823 -0.111 0.000 0.993 75 V HN 0.910 nan 8.190 nan 0.000 0.464 76 T N 1.307 115.788 114.554 -0.122 0.000 2.893 76 T HA 0.880 5.232 4.350 0.004 0.000 0.291 76 T C -0.661 173.917 174.700 -0.202 0.000 1.028 76 T CA -0.624 61.326 62.100 -0.250 0.000 0.995 76 T CB 2.005 70.823 68.868 -0.085 0.000 1.051 76 T HN 1.113 nan 8.240 nan 0.000 0.470 77 A N 2.071 124.590 122.820 -0.502 0.000 2.381 77 A HA 0.740 5.062 4.320 0.004 0.000 0.299 77 A C -1.283 175.943 177.584 -0.597 0.000 1.049 77 A CA -0.880 50.894 52.037 -0.439 0.000 0.715 77 A CB 0.835 19.569 19.000 -0.445 0.000 1.222 77 A HN 0.763 nan 8.150 nan 0.000 0.428 78 F N 1.710 121.493 119.950 -0.277 0.000 2.411 78 F HA 0.459 4.989 4.527 0.004 0.000 0.352 78 F C 0.516 176.046 175.800 -0.450 0.000 1.123 78 F CA -0.136 57.672 58.000 -0.320 0.000 1.044 78 F CB 2.098 41.003 39.000 -0.157 0.000 1.135 78 F HN 0.431 nan 8.300 nan 0.000 0.461 79 K N 4.198 124.335 120.400 -0.438 0.000 2.235 79 K HA 0.477 4.799 4.320 0.004 0.000 0.266 79 K C -1.384 174.971 176.600 -0.409 0.000 0.980 79 K CA -0.486 55.582 56.287 -0.364 0.000 0.849 79 K CB 1.208 33.493 32.500 -0.359 0.000 1.098 79 K HN 0.381 nan 8.250 nan 0.000 0.445 80 F N 4.274 124.264 119.950 0.067 0.000 2.308 80 F HA 0.274 4.804 4.527 0.004 0.000 0.370 80 F C -1.592 174.263 175.800 0.091 0.000 1.100 80 F CA -2.309 55.758 58.000 0.111 0.000 1.108 80 F CB 1.349 40.426 39.000 0.128 0.000 1.293 80 F HN 0.456 nan 8.300 nan 0.000 0.478 81 P HA 0.033 nan 4.420 nan 0.000 0.221 81 P C 1.172 178.563 177.300 0.152 0.000 1.150 81 P CA 1.441 64.651 63.100 0.185 0.000 0.800 81 P CB 0.388 32.216 31.700 0.214 0.000 0.787 82 G N -0.150 108.752 108.800 0.170 0.000 2.148 82 G HA2 -0.165 3.798 3.960 0.004 0.000 0.203 82 G HA3 -0.165 3.798 3.960 0.004 0.000 0.203 82 G C 0.243 175.190 174.900 0.078 0.000 0.993 82 G CA 0.311 45.478 45.100 0.111 0.000 0.661 82 G HN 0.468 nan 8.290 nan 0.000 0.518 83 D N -0.381 120.070 120.400 0.085 0.000 2.402 83 D HA 0.422 5.064 4.640 0.004 0.000 0.216 83 D C 1.697 178.024 176.300 0.044 0.000 1.128 83 D CA 0.296 54.323 54.000 0.045 0.000 0.833 83 D CB -0.318 40.492 40.800 0.017 0.000 0.971 83 D HN 1.484 nan 8.370 nan 0.000 0.503 84 G N 0.402 109.248 108.800 0.076 0.000 2.179 84 G HA2 -0.330 3.633 3.960 0.004 0.000 0.260 84 G HA3 -0.330 3.633 3.960 0.004 0.000 0.260 84 G C 0.393 175.355 174.900 0.103 0.000 0.977 84 G CA 0.123 45.268 45.100 0.074 0.000 0.641 84 G HN 0.471 nan 8.290 nan 0.000 0.533 85 R N -1.190 119.388 120.500 0.131 0.000 2.606 85 R HA 0.817 5.160 4.340 0.004 0.000 0.249 85 R C -0.720 175.743 176.300 0.272 0.000 1.127 85 R CA -0.310 55.906 56.100 0.194 0.000 1.133 85 R CB 2.073 32.446 30.300 0.122 0.000 1.243 85 R HN 0.468 nan 8.270 nan 0.000 0.558 86 V N 0.533 120.646 119.914 0.331 0.000 2.789 86 V HA 0.177 4.300 4.120 0.004 0.000 0.300 86 V C -1.655 174.413 176.094 -0.044 0.000 1.184 86 V CA -0.552 61.750 62.300 0.002 0.000 0.930 86 V CB 1.745 33.441 31.823 -0.212 0.000 1.041 86 V HN 0.823 nan 8.190 nan 0.000 0.430 87 H N 5.897 124.593 119.070 -0.623 0.000 2.517 87 H HA 0.547 5.105 4.556 0.004 0.000 0.317 87 H C -1.368 173.531 175.328 -0.716 0.000 1.080 87 H CA -0.639 54.779 56.048 -1.050 0.000 1.301 87 H CB 1.247 30.042 29.762 -1.612 0.000 1.425 87 H HN 0.641 nan 8.280 nan 0.000 0.471 88 F N 4.588 124.193 119.950 -0.575 0.000 2.420 88 F HA 0.327 4.856 4.527 0.004 0.000 0.342 88 F C -0.975 174.462 175.800 -0.605 0.000 1.113 88 F CA -0.364 57.139 58.000 -0.829 0.000 1.059 88 F CB 1.175 39.504 39.000 -1.118 0.000 1.128 88 F HN 0.596 nan 8.300 nan 0.000 0.475 89 Q N 3.313 122.273 119.800 -1.400 0.000 2.397 89 Q HA 0.586 4.928 4.340 0.004 0.000 0.275 89 Q C -1.384 173.912 176.000 -1.174 0.000 1.090 89 Q CA -1.151 54.051 55.803 -1.001 0.000 0.809 89 Q CB 2.414 30.746 28.738 -0.676 0.000 1.362 89 Q HN 0.723 nan 8.270 nan 0.000 0.431 90 S N 1.573 116.906 115.700 -0.612 0.000 2.548 90 S HA 0.737 5.210 4.470 0.004 0.000 0.276 90 S C -1.212 173.270 174.600 -0.196 0.000 1.129 90 S CA -0.921 57.054 58.200 -0.376 0.000 0.931 90 S CB 1.596 64.702 63.200 -0.158 0.000 1.068 90 S HN 0.388 nan 8.310 nan 0.000 0.480 91 K N 1.924 122.182 120.400 -0.237 0.000 2.498 91 K HA 0.413 4.735 4.320 0.004 0.000 0.254 91 K C -1.367 175.049 176.600 -0.307 0.000 0.933 91 K CA -0.481 55.702 56.287 -0.173 0.000 0.806 91 K CB 1.450 33.877 32.500 -0.121 0.000 1.301 91 K HN 0.681 nan 8.250 nan 0.000 0.432 92 F N 1.104 120.927 119.950 -0.212 0.000 2.529 92 F HA 0.019 4.548 4.527 0.004 0.000 0.365 92 F C 1.051 176.616 175.800 -0.392 0.000 1.102 92 F CA -0.172 57.589 58.000 -0.398 0.000 1.271 92 F CB 0.437 39.009 39.000 -0.714 0.000 1.120 92 F HN 0.048 nan 8.300 nan 0.000 0.579 93 V N 4.895 124.647 119.914 -0.269 0.000 2.585 93 V HA 0.027 4.149 4.120 0.004 0.000 0.296 93 V C 0.542 176.469 176.094 -0.278 0.000 1.035 93 V CA -0.368 61.781 62.300 -0.252 0.000 1.084 93 V CB 0.490 32.136 31.823 -0.296 0.000 0.953 93 V HN 0.545 nan 8.190 nan 0.000 0.483 94 R N 3.141 123.567 120.500 -0.125 0.000 3.710 94 R HA 0.172 4.514 4.340 0.004 0.000 0.201 94 R C 0.740 177.052 176.300 0.020 0.000 1.641 94 R CA -0.109 56.008 56.100 0.029 0.000 1.390 94 R CB -0.218 30.136 30.300 0.090 0.000 1.341 94 R HN 0.949 nan 8.270 nan 0.000 0.728 95 T N -2.539 111.974 114.554 -0.067 0.000 2.868 95 T HA -0.005 4.347 4.350 0.004 0.000 0.292 95 T C 1.301 176.053 174.700 0.087 0.000 1.028 95 T CA -0.851 61.213 62.100 -0.060 0.000 1.059 95 T CB 1.455 70.191 68.868 -0.221 0.000 0.991 95 T HN 0.265 nan 8.240 nan 0.000 0.531 96 Q N 1.999 121.858 119.800 0.098 0.000 2.062 96 Q HA -0.048 4.295 4.340 0.004 0.000 0.209 96 Q C 2.379 178.413 176.000 0.057 0.000 0.996 96 Q CA 2.708 58.555 55.803 0.073 0.000 0.859 96 Q CB -1.281 27.490 28.738 0.056 0.000 0.920 96 Q HN 0.995 nan 8.270 nan 0.000 0.415 97 G N -1.139 107.644 108.800 -0.028 0.000 2.402 97 G HA2 -0.303 3.660 3.960 0.004 0.000 0.216 97 G HA3 -0.303 3.660 3.960 0.004 0.000 0.216 97 G C 1.361 176.317 174.900 0.093 0.000 1.162 97 G CA 0.789 45.879 45.100 -0.016 0.000 0.777 97 G HN 0.530 nan 8.290 nan 0.000 0.539 98 Y N 1.071 121.341 120.300 -0.050 0.000 2.207 98 Y HA -0.150 4.402 4.550 0.004 0.000 0.287 98 Y C 2.727 178.608 175.900 -0.031 0.000 1.156 98 Y CA 1.676 59.749 58.100 -0.044 0.000 1.182 98 Y CB -0.229 38.196 38.460 -0.059 0.000 0.979 98 Y HN 0.048 nan 8.280 nan 0.000 0.521 99 V N 0.266 120.184 119.914 0.007 0.000 2.307 99 V HA -0.259 3.864 4.120 0.004 0.000 0.245 99 V C 2.206 178.249 176.094 -0.085 0.000 1.045 99 V CA 2.246 64.513 62.300 -0.056 0.000 1.024 99 V CB -0.494 31.361 31.823 0.052 0.000 0.651 99 V HN 0.392 nan 8.190 nan 0.000 0.449 100 E N -0.112 120.086 120.200 -0.004 0.000 2.038 100 E HA -0.250 4.102 4.350 0.004 0.000 0.195 100 E C 2.241 178.820 176.600 -0.035 0.000 1.000 100 E CA 1.751 58.162 56.400 0.017 0.000 0.803 100 E CB -0.110 29.666 29.700 0.126 0.000 0.750 100 E HN 0.666 nan 8.360 nan 0.000 0.448 101 E N 0.146 120.325 120.200 -0.035 0.000 2.150 101 E HA -0.174 4.179 4.350 0.004 0.000 0.193 101 E C 2.194 178.693 176.600 -0.169 0.000 0.985 101 E CA 0.491 56.846 56.400 -0.074 0.000 0.814 101 E CB 0.065 29.752 29.700 -0.022 0.000 0.752 101 E HN 0.207 nan 8.360 nan 0.000 0.466 102 Q N 0.913 120.533 119.800 -0.301 0.000 2.050 102 Q HA -0.184 4.158 4.340 0.004 0.000 0.202 102 Q C 2.104 177.982 176.000 -0.203 0.000 0.980 102 Q CA 1.259 56.853 55.803 -0.348 0.000 0.840 102 Q CB -0.194 28.213 28.738 -0.551 0.000 0.898 102 Q HN 0.194 nan 8.270 nan 0.000 0.424 103 K N 0.302 120.606 120.400 -0.159 0.000 2.002 103 K HA -0.094 4.228 4.320 0.004 0.000 0.209 103 K C 1.969 178.518 176.600 -0.083 0.000 1.048 103 K CA 1.311 57.536 56.287 -0.103 0.000 0.930 103 K CB -0.122 32.333 32.500 -0.074 0.000 0.714 103 K HN 0.117 nan 8.250 nan 0.000 0.438 104 A N 0.033 122.806 122.820 -0.079 0.000 2.014 104 A HA 0.093 4.416 4.320 0.004 0.000 0.218 104 A C 1.603 179.147 177.584 -0.065 0.000 1.163 104 A CA 1.354 53.353 52.037 -0.064 0.000 0.652 104 A CB -0.689 18.274 19.000 -0.060 0.000 0.808 104 A HN 0.671 nan 8.150 nan 0.000 0.449 105 G N -0.865 107.887 108.800 -0.080 0.000 2.136 105 G HA2 -0.264 3.699 3.960 0.004 0.000 0.242 105 G HA3 -0.264 3.699 3.960 0.004 0.000 0.242 105 G C 0.034 174.898 174.900 -0.060 0.000 0.989 105 G CA 0.879 45.935 45.100 -0.074 0.000 0.682 105 G HN 1.309 nan 8.290 nan 0.000 0.522 106 K N -1.569 118.796 120.400 -0.058 0.000 2.575 106 K HA 0.681 5.004 4.320 0.004 0.000 0.279 106 K C 0.030 176.610 176.600 -0.034 0.000 0.969 106 K CA -1.384 54.878 56.287 -0.042 0.000 0.868 106 K CB 0.796 33.271 32.500 -0.042 0.000 1.457 106 K HN 0.043 nan 8.250 nan 0.000 0.426 107 M N 2.383 121.974 119.600 -0.015 0.000 2.261 107 M HA 0.017 4.500 4.480 0.004 0.000 0.350 107 M C 0.308 176.583 176.300 -0.042 0.000 1.343 107 M CA 0.649 55.951 55.300 0.003 0.000 1.003 107 M CB 0.102 32.714 32.600 0.020 0.000 1.848 107 M HN 0.641 nan 8.290 nan 0.000 0.456 108 I N 1.961 122.488 120.570 -0.071 0.000 3.673 108 I HA 0.063 4.235 4.170 0.004 0.000 0.281 108 I C -0.203 175.698 176.117 -0.360 0.000 1.182 108 I CA -0.006 61.132 61.300 -0.272 0.000 1.391 108 I CB 0.348 38.078 38.000 -0.451 0.000 1.383 108 I HN 0.472 nan 8.210 nan 0.000 0.456 109 Y N 1.528 121.845 120.300 0.029 0.000 2.335 109 Y HA 0.421 4.974 4.550 0.004 0.000 0.323 109 Y C 0.381 176.321 175.900 0.067 0.000 1.224 109 Y CA -0.657 57.473 58.100 0.049 0.000 1.241 109 Y CB 0.506 38.992 38.460 0.043 0.000 1.235 109 Y HN -0.140 nan 8.280 nan 0.000 0.492 110 R N 1.061 121.712 120.500 0.251 0.000 2.298 110 R HA 0.388 4.731 4.340 0.004 0.000 0.310 110 R C 0.310 176.742 176.300 0.221 0.000 1.068 110 R CA -0.405 55.822 56.100 0.213 0.000 0.957 110 R CB 0.543 30.978 30.300 0.225 0.000 1.003 110 R HN 0.883 nan 8.270 nan 0.000 0.454 111 G N 0.833 109.745 108.800 0.187 0.000 2.503 111 G HA2 0.162 4.124 3.960 0.004 0.000 0.257 111 G HA3 0.162 4.124 3.960 0.004 0.000 0.257 111 G C 1.072 176.045 174.900 0.121 0.000 1.214 111 G CA -0.757 44.454 45.100 0.185 0.000 0.839 111 G HN 0.415 nan 8.290 nan 0.000 0.559 112 V N 0.760 120.721 119.914 0.078 0.000 2.453 112 V HA -0.151 3.971 4.120 0.004 0.000 0.252 112 V C 1.575 177.386 176.094 -0.471 0.000 1.068 112 V CA 1.537 63.688 62.300 -0.247 0.000 1.070 112 V CB -0.604 31.022 31.823 -0.329 0.000 0.664 112 V HN 0.600 nan 8.190 nan 0.000 0.461 113 F N -0.332 119.642 119.950 0.040 0.000 2.647 113 F HA 0.554 5.083 4.527 0.004 0.000 0.300 113 F C 1.526 177.339 175.800 0.021 0.000 1.106 113 F CA 0.597 58.575 58.000 -0.035 0.000 1.313 113 F CB 0.554 39.450 39.000 -0.174 0.000 1.007 113 F HN 0.168 nan 8.300 nan 0.000 0.536 114 G N -0.579 108.316 108.800 0.157 0.000 2.211 114 G HA2 -0.235 3.727 3.960 0.004 0.000 0.201 114 G HA3 -0.235 3.727 3.960 0.004 0.000 0.201 114 G C 0.275 175.263 174.900 0.147 0.000 0.997 114 G CA -0.179 45.005 45.100 0.140 0.000 0.652 114 G HN 0.170 nan 8.290 nan 0.000 0.500 115 S N 1.126 116.926 115.700 0.166 0.000 2.549 115 S HA 0.514 4.986 4.470 0.004 0.000 0.286 115 S C 0.208 174.887 174.600 0.131 0.000 1.314 115 S CA 0.804 59.091 58.200 0.145 0.000 1.062 115 S CB 1.150 64.441 63.200 0.152 0.000 0.865 115 S HN 0.991 nan 8.310 nan 0.000 0.498 116 Q N 1.316 121.179 119.800 0.105 0.000 2.391 116 Q HA 0.538 4.880 4.340 0.004 0.000 0.279 116 Q C -3.271 172.763 176.000 0.057 0.000 1.028 116 Q CA -2.263 53.594 55.803 0.089 0.000 0.836 116 Q CB 1.463 30.255 28.738 0.090 0.000 1.414 116 Q HN 0.259 nan 8.270 nan 0.000 0.397 117 P HA 0.073 nan 4.420 nan 0.000 0.270 117 P C -0.506 176.793 177.300 -0.001 0.000 1.223 117 P CA 0.047 63.150 63.100 0.004 0.000 0.785 117 P CB 0.471 32.153 31.700 -0.030 0.000 0.923 118 A N 0.975 123.789 122.820 -0.010 0.000 2.498 118 A HA 0.440 4.762 4.320 0.004 0.000 0.239 118 A C 1.258 178.819 177.584 -0.038 0.000 1.068 118 A CA 0.821 52.848 52.037 -0.017 0.000 0.766 118 A CB -1.113 17.875 19.000 -0.020 0.000 1.003 118 A HN 0.835 nan 8.150 nan 0.000 0.497 119 G N 0.423 109.195 108.800 -0.047 0.000 3.288 119 G HA2 0.492 4.454 3.960 0.004 0.000 0.219 119 G HA3 0.492 4.454 3.960 0.004 0.000 0.219 119 G C 1.213 176.036 174.900 -0.127 0.000 0.944 119 G CA 0.700 45.749 45.100 -0.085 0.000 0.854 119 G HN 2.839 nan 8.290 nan 0.000 0.632 120 G N -0.101 108.650 108.800 -0.083 0.000 2.782 120 G HA2 -0.083 3.880 3.960 0.004 0.000 0.228 120 G HA3 -0.083 3.880 3.960 0.004 0.000 0.228 120 G C 1.046 175.894 174.900 -0.086 0.000 1.372 120 G CA 0.395 45.440 45.100 -0.092 0.000 0.862 120 G HN 1.479 nan 8.290 nan 0.000 0.547 121 W N -0.653 120.633 121.300 -0.024 0.000 2.468 121 W HA 0.076 4.739 4.660 0.005 0.000 0.262 121 W C 1.793 178.271 176.519 -0.068 0.000 1.241 121 W CA 0.935 58.255 57.345 -0.041 0.000 1.232 121 W CB -0.876 28.564 29.460 -0.033 0.000 1.124 121 W HN 0.428 nan 8.180 nan 0.000 0.597 122 L N 1.232 122.013 121.223 -0.738 0.000 2.093 122 L HA -0.175 4.167 4.340 0.004 0.000 0.208 122 L C 2.625 179.335 176.870 -0.266 0.000 1.085 122 L CA 1.417 55.880 54.840 -0.629 0.000 0.755 122 L CB -0.439 41.187 42.059 -0.722 0.000 0.904 122 L HN -0.177 nan 8.230 nan 0.000 0.435 123 K N -0.792 119.492 120.400 -0.194 0.000 2.314 123 K HA 0.015 4.337 4.320 0.004 0.000 0.198 123 K C 1.879 178.439 176.600 -0.067 0.000 1.045 123 K CA 1.397 57.616 56.287 -0.114 0.000 0.988 123 K CB -0.143 32.298 32.500 -0.098 0.000 0.783 123 K HN 0.409 nan 8.250 nan 0.000 0.484 124 T N -1.349 113.181 114.554 -0.040 0.000 3.015 124 T HA 0.207 4.559 4.350 0.004 0.000 0.250 124 T C 1.176 175.854 174.700 -0.035 0.000 1.057 124 T CA -0.425 61.671 62.100 -0.008 0.000 1.066 124 T CB -0.083 68.809 68.868 0.039 0.000 0.959 124 T HN 0.052 nan 8.240 nan 0.000 0.488 125 I N 2.673 123.209 120.570 -0.058 0.000 2.906 125 I HA -0.039 4.134 4.170 0.004 0.000 0.302 125 I C -0.060 175.892 176.117 -0.275 0.000 1.220 125 I CA 0.415 61.562 61.300 -0.254 0.000 1.441 125 I CB -0.226 37.591 38.000 -0.305 0.000 1.336 125 I HN 0.392 nan 8.210 nan 0.000 0.565 126 F N 3.301 123.150 119.950 -0.169 0.000 2.935 126 F HA -0.248 4.281 4.527 0.004 0.000 0.317 126 F C 0.623 176.329 175.800 -0.157 0.000 0.699 126 F CA 0.917 58.787 58.000 -0.215 0.000 1.127 126 F CB -2.582 36.315 39.000 -0.172 0.000 1.491 126 F HN 0.567 nan 8.300 nan 0.000 0.337 127 D N 1.678 122.079 120.400 0.002 0.000 2.393 127 D HA 0.370 5.013 4.640 0.004 0.000 0.232 127 D C 0.666 176.961 176.300 -0.009 0.000 1.192 127 D CA 0.002 54.010 54.000 0.014 0.000 0.882 127 D CB 0.173 40.984 40.800 0.019 0.000 1.038 127 D HN 0.358 nan 8.370 nan 0.000 0.499 128 L N 3.373 124.612 121.223 0.026 0.000 2.741 128 L HA 0.278 4.621 4.340 0.004 0.000 0.237 128 L C 1.045 178.032 176.870 0.196 0.000 1.178 128 L CA -0.323 54.568 54.840 0.086 0.000 0.973 128 L CB -0.096 41.994 42.059 0.052 0.000 1.255 128 L HN 0.050 nan 8.230 nan 0.000 0.498 129 R N 0.674 121.299 120.500 0.207 0.000 2.490 129 R HA 0.454 4.797 4.340 0.004 0.000 0.280 129 R C -0.854 175.628 176.300 0.303 0.000 1.077 129 R CA -0.519 55.738 56.100 0.261 0.000 1.065 129 R CB 1.189 31.695 30.300 0.344 0.000 1.003 129 R HN -0.040 nan 8.270 nan 0.000 0.470 130 L N 2.242 123.603 121.223 0.229 0.000 2.333 130 L HA 0.282 4.624 4.340 0.004 0.000 0.280 130 L C -0.449 176.411 176.870 -0.017 0.000 1.004 130 L CA -0.313 54.647 54.840 0.199 0.000 0.820 130 L CB 1.600 43.827 42.059 0.279 0.000 1.247 130 L HN 0.442 nan 8.230 nan 0.000 0.416 131 K N 3.632 123.928 120.400 -0.175 0.000 2.273 131 K HA 0.168 4.491 4.320 0.004 0.000 0.287 131 K C -0.046 176.213 176.600 -0.569 0.000 1.089 131 K CA -0.402 55.589 56.287 -0.493 0.000 0.909 131 K CB 0.315 32.512 32.500 -0.505 0.000 1.123 131 K HN 0.512 nan 8.250 nan 0.000 0.473 132 N N 5.654 124.092 118.700 -0.437 0.000 2.423 132 N HA -0.050 4.692 4.740 0.004 0.000 0.275 132 N C 0.696 175.848 175.510 -0.596 0.000 1.283 132 N CA 0.071 52.807 53.050 -0.523 0.000 0.932 132 N CB 0.290 38.830 38.487 0.088 0.000 1.185 132 N HN 0.714 nan 8.380 nan 0.000 0.483 133 I N 1.017 120.959 120.570 -1.047 0.000 3.956 133 I HA 0.281 4.454 4.170 0.004 0.000 0.333 133 I C 0.854 176.734 176.117 -0.396 0.000 1.302 133 I CA -0.239 60.696 61.300 -0.608 0.000 1.122 133 I CB -0.199 37.500 38.000 -0.502 0.000 1.013 133 I HN 0.391 nan 8.210 nan 0.000 0.405 134 A N 3.973 126.629 122.820 -0.273 0.000 2.745 134 A HA -0.256 4.066 4.320 0.004 0.000 0.296 134 A C 0.832 178.439 177.584 0.038 0.000 1.500 134 A CA 1.396 53.441 52.037 0.014 0.000 0.766 134 A CB -2.725 16.163 19.000 -0.186 0.000 1.030 134 A HN 0.914 nan 8.150 nan 0.000 0.489 135 N N -2.210 116.564 118.700 0.123 0.000 2.171 135 N HA 0.089 4.831 4.740 0.004 0.000 0.212 135 N C 0.772 176.399 175.510 0.194 0.000 1.184 135 N CA 0.991 54.110 53.050 0.115 0.000 0.888 135 N CB -0.339 38.206 38.487 0.096 0.000 1.038 135 N HN 0.296 nan 8.380 nan 0.000 0.517 136 T N -0.597 114.120 114.554 0.272 0.000 2.983 136 T HA 0.143 4.496 4.350 0.004 0.000 0.250 136 T C 0.303 175.152 174.700 0.248 0.000 1.037 136 T CA 0.524 62.794 62.100 0.283 0.000 1.142 136 T CB 0.031 69.099 68.868 0.332 0.000 0.876 136 T HN 0.246 nan 8.240 nan 0.000 0.455 137 N N -0.460 118.341 118.700 0.168 0.000 2.853 137 N HA 0.561 5.303 4.740 0.004 0.000 0.258 137 N C -2.108 173.464 175.510 0.104 0.000 1.444 137 N CA -0.785 52.344 53.050 0.131 0.000 0.837 137 N CB 2.098 40.583 38.487 -0.004 0.000 1.489 137 N HN 0.185 nan 8.380 nan 0.000 0.529 138 I N 0.802 121.438 120.570 0.109 0.000 2.627 138 I HA 0.449 4.622 4.170 0.004 0.000 0.288 138 I C -1.198 174.980 176.117 0.100 0.000 1.202 138 I CA -0.184 61.160 61.300 0.073 0.000 1.050 138 I CB 1.530 39.557 38.000 0.046 0.000 1.264 138 I HN 0.651 nan 8.210 nan 0.000 0.429 139 T N 2.921 117.530 114.554 0.092 0.000 2.906 139 T HA 0.509 4.862 4.350 0.004 0.000 0.295 139 T C -1.374 173.419 174.700 0.155 0.000 1.061 139 T CA -0.632 61.584 62.100 0.192 0.000 1.000 139 T CB 1.780 70.855 68.868 0.345 0.000 1.103 139 T HN 0.464 nan 8.240 nan 0.000 0.486 140 Y N 2.100 122.454 120.300 0.091 0.000 2.326 140 Y HA 0.619 5.171 4.550 0.004 0.000 0.331 140 Y C -1.443 174.570 175.900 0.189 0.000 0.962 140 Y CA -1.240 56.883 58.100 0.039 0.000 1.167 140 Y CB 1.162 39.623 38.460 0.001 0.000 1.148 140 Y HN 0.853 nan 8.280 nan 0.000 0.463 141 W N 6.266 127.225 121.300 -0.569 0.000 3.573 141 W HA 0.427 5.090 4.660 0.004 0.000 0.306 141 W C 0.147 176.347 176.519 -0.530 0.000 1.227 141 W CA -0.475 56.592 57.345 -0.464 0.000 1.212 141 W CB 1.904 31.091 29.460 -0.455 0.000 1.331 141 W HN 0.906 nan 8.180 nan 0.000 0.524 142 G N 4.656 112.841 108.800 -1.025 0.000 2.341 142 G HA2 -0.370 3.593 3.960 0.004 0.000 0.292 142 G HA3 -0.370 3.593 3.960 0.004 0.000 0.292 142 G C 0.354 174.973 174.900 -0.468 0.000 1.021 142 G CA 1.320 46.046 45.100 -0.623 0.000 0.905 142 G HN 1.065 nan 8.290 nan 0.000 0.508 143 D N -2.063 117.948 120.400 -0.649 0.000 2.945 143 D HA -0.190 4.452 4.640 0.004 0.000 0.225 143 D C 0.578 176.668 176.300 -0.350 0.000 1.158 143 D CA 1.739 55.459 54.000 -0.468 0.000 0.805 143 D CB -0.704 39.992 40.800 -0.174 0.000 1.098 143 D HN 0.858 nan 8.370 nan 0.000 0.426 144 R N 0.215 120.422 120.500 -0.489 0.000 2.371 144 R HA 0.432 4.774 4.340 0.004 0.000 0.312 144 R C -0.650 175.548 176.300 -0.171 0.000 0.980 144 R CA -1.100 54.861 56.100 -0.232 0.000 0.867 144 R CB 1.225 31.413 30.300 -0.186 0.000 1.163 144 R HN 0.090 nan 8.270 nan 0.000 0.492 145 L N 5.464 126.712 121.223 0.042 0.000 2.278 145 L HA 0.359 4.701 4.340 0.004 0.000 0.287 145 L C -1.178 175.672 176.870 -0.034 0.000 1.072 145 L CA 0.174 55.046 54.840 0.054 0.000 0.819 145 L CB 0.510 42.563 42.059 -0.010 0.000 1.176 145 L HN 0.498 nan 8.230 nan 0.000 0.435 146 L N 5.743 126.946 121.223 -0.034 0.000 2.356 146 L HA 0.691 5.033 4.340 0.004 0.000 0.277 146 L C 0.052 176.934 176.870 0.020 0.000 0.996 146 L CA -0.835 54.007 54.840 0.003 0.000 0.822 146 L CB 1.732 43.801 42.059 0.016 0.000 1.256 146 L HN 0.712 nan 8.230 nan 0.000 0.413 147 A N 5.071 127.919 122.820 0.047 0.000 2.366 147 A HA 0.742 5.064 4.320 0.004 0.000 0.272 147 A C -0.534 177.130 177.584 0.134 0.000 1.135 147 A CA -0.211 51.867 52.037 0.069 0.000 0.804 147 A CB 0.313 19.337 19.000 0.040 0.000 1.064 147 A HN 0.669 nan 8.150 nan 0.000 0.499 148 L N 1.545 122.853 121.223 0.141 0.000 2.346 148 L HA 0.648 4.990 4.340 0.004 0.000 0.276 148 L C -0.872 176.165 176.870 0.278 0.000 1.006 148 L CA -0.375 54.563 54.840 0.163 0.000 0.817 148 L CB 1.947 44.050 42.059 0.074 0.000 1.272 148 L HN 0.877 nan 8.230 nan 0.000 0.421 149 W N 3.121 124.460 121.300 0.064 0.000 3.216 149 W HA 0.281 4.944 4.660 0.004 0.000 0.335 149 W C 0.782 177.345 176.519 0.073 0.000 1.077 149 W CA -0.646 56.753 57.345 0.090 0.000 1.252 149 W CB 1.322 30.846 29.460 0.107 0.000 1.312 149 W HN 0.714 nan 8.180 nan 0.000 0.446 150 E N 2.104 122.032 120.200 -0.453 0.000 2.409 150 E HA -0.030 4.323 4.350 0.004 0.000 0.198 150 E C 1.491 177.785 176.600 -0.510 0.000 1.024 150 E CA 1.195 57.360 56.400 -0.391 0.000 0.861 150 E CB 0.027 29.568 29.700 -0.266 0.000 0.788 150 E HN 0.646 nan 8.360 nan 0.000 0.521 151 G N 0.799 108.951 108.800 -1.080 0.000 2.813 151 G HA2 0.251 4.213 3.960 0.004 0.000 0.209 151 G HA3 0.251 4.213 3.960 0.004 0.000 0.209 151 G C 0.457 175.231 174.900 -0.209 0.000 1.150 151 G CA 0.313 44.904 45.100 -0.848 0.000 0.785 151 G HN 0.451 nan 8.290 nan 0.000 0.535 152 G N -1.374 107.446 108.800 0.032 0.000 2.706 152 G HA2 0.481 4.443 3.960 0.004 0.000 0.307 152 G HA3 0.481 4.443 3.960 0.004 0.000 0.307 152 G C -0.921 174.063 174.900 0.140 0.000 1.307 152 G CA -0.805 44.422 45.100 0.212 0.000 0.790 152 G HN 0.187 nan 8.290 nan 0.000 0.503 153 Q N 0.742 120.604 119.800 0.103 0.000 2.421 153 Q HA 0.257 4.600 4.340 0.004 0.000 0.255 153 Q C -2.066 173.972 176.000 0.064 0.000 1.013 153 Q CA -1.138 54.684 55.803 0.033 0.000 0.895 153 Q CB 0.958 29.674 28.738 -0.037 0.000 1.271 153 Q HN 0.262 nan 8.270 nan 0.000 0.460 154 P HA 0.061 nan 4.420 nan 0.000 0.274 154 P C -1.211 176.092 177.300 0.004 0.000 1.237 154 P CA -0.026 63.124 63.100 0.084 0.000 0.793 154 P CB 0.598 32.327 31.700 0.047 0.000 0.977 155 H N -0.201 118.888 119.070 0.033 0.000 2.458 155 H HA 0.403 4.962 4.556 0.004 0.000 0.330 155 H C 0.517 175.841 175.328 -0.007 0.000 1.111 155 H CA -0.361 55.694 56.048 0.010 0.000 1.245 155 H CB 0.932 30.696 29.762 0.003 0.000 1.456 155 H HN 0.233 nan 8.280 nan 0.000 0.488 156 R N 3.569 124.110 120.500 0.069 0.000 2.297 156 R HA 0.366 4.709 4.340 0.004 0.000 0.308 156 R C -1.052 175.267 176.300 0.032 0.000 1.029 156 R CA -0.479 55.638 56.100 0.028 0.000 0.929 156 R CB 0.386 30.685 30.300 -0.002 0.000 1.046 156 R HN 0.570 nan 8.270 nan 0.000 0.461 157 L N 2.145 123.370 121.223 0.003 0.000 2.322 157 L HA 0.407 4.749 4.340 0.004 0.000 0.269 157 L C -0.183 176.678 176.870 -0.016 0.000 1.012 157 L CA -1.088 53.742 54.840 -0.016 0.000 0.815 157 L CB 1.573 43.600 42.059 -0.054 0.000 1.295 157 L HN 0.535 nan 8.230 nan 0.000 0.438 158 E N 2.460 122.648 120.200 -0.020 0.000 2.180 158 E HA 0.202 4.554 4.350 0.004 0.000 0.283 158 E C -2.089 174.489 176.600 -0.037 0.000 1.061 158 E CA -2.031 54.358 56.400 -0.018 0.000 0.861 158 E CB 1.281 30.968 29.700 -0.020 0.000 1.056 158 E HN 0.180 nan 8.360 nan 0.000 0.407 159 P HA -0.200 nan 4.420 nan 0.000 0.215 159 P C 1.099 178.353 177.300 -0.077 0.000 1.153 159 P CA 1.797 64.869 63.100 -0.047 0.000 0.853 159 P CB 0.058 31.707 31.700 -0.086 0.000 0.788 160 S N -0.076 115.577 115.700 -0.079 0.000 2.400 160 S HA -0.166 4.307 4.470 0.004 0.000 0.232 160 S C 1.453 175.968 174.600 -0.142 0.000 1.025 160 S CA 1.629 59.766 58.200 -0.106 0.000 0.993 160 S CB -1.166 61.997 63.200 -0.061 0.000 0.808 160 S HN 0.258 nan 8.310 nan 0.000 0.478 161 N N 0.329 118.960 118.700 -0.114 0.000 2.116 161 N HA 0.199 4.941 4.740 0.004 0.000 0.230 161 N C 0.414 175.850 175.510 -0.123 0.000 1.326 161 N CA 0.185 53.159 53.050 -0.125 0.000 0.867 161 N CB -0.612 37.831 38.487 -0.074 0.000 1.174 161 N HN 0.404 nan 8.380 nan 0.000 0.506 162 L N -0.940 120.217 121.223 -0.110 0.000 4.179 162 L HA -0.244 4.098 4.340 0.004 0.000 0.418 162 L C 0.411 177.236 176.870 -0.074 0.000 1.168 162 L CA 0.491 55.272 54.840 -0.099 0.000 0.972 162 L CB -2.291 39.684 42.059 -0.139 0.000 2.005 162 L HN 0.394 nan 8.230 nan 0.000 0.935 163 A N -0.290 122.498 122.820 -0.053 0.000 2.483 163 A HA 0.442 4.765 4.320 0.004 0.000 0.238 163 A C 0.850 178.424 177.584 -0.016 0.000 1.070 163 A CA 0.663 52.683 52.037 -0.028 0.000 0.770 163 A CB 0.145 19.135 19.000 -0.017 0.000 1.008 163 A HN 0.201 nan 8.150 nan 0.000 0.497 164 T N 3.441 117.996 114.554 0.002 0.000 2.723 164 T HA 0.274 4.627 4.350 0.004 0.000 0.297 164 T C 1.398 176.121 174.700 0.039 0.000 0.925 164 T CA -0.412 61.705 62.100 0.028 0.000 1.030 164 T CB 0.132 69.024 68.868 0.040 0.000 0.905 164 T HN 0.410 nan 8.240 nan 0.000 0.502 165 I N 2.075 122.666 120.570 0.035 0.000 2.233 165 I HA 0.208 4.380 4.170 0.004 0.000 0.243 165 I C 1.613 177.752 176.117 0.037 0.000 1.093 165 I CA 0.958 62.274 61.300 0.026 0.000 1.380 165 I CB -1.618 36.389 38.000 0.012 0.000 1.067 165 I HN 0.833 nan 8.210 nan 0.000 0.413 166 G N -0.378 108.454 108.800 0.053 0.000 2.343 166 G HA2 0.184 4.146 3.960 0.004 0.000 0.289 166 G HA3 0.184 4.146 3.960 0.004 0.000 0.289 166 G C -1.166 173.692 174.900 -0.071 0.000 1.295 166 G CA -0.938 44.187 45.100 0.042 0.000 0.869 166 G HN 0.037 nan 8.290 nan 0.000 0.522 167 L N 0.765 121.869 121.223 -0.200 0.000 2.525 167 L HA 0.299 4.641 4.340 0.004 0.000 0.278 167 L C 0.131 176.905 176.870 -0.161 0.000 1.218 167 L CA 0.321 54.960 54.840 -0.335 0.000 0.878 167 L CB 0.632 42.536 42.059 -0.257 0.000 1.127 167 L HN 0.652 nan 8.230 nan 0.000 0.492 168 D N 0.817 121.131 120.400 -0.144 0.000 2.342 168 D HA 0.225 4.868 4.640 0.004 0.000 0.243 168 D C -0.325 175.940 176.300 -0.059 0.000 1.019 168 D CA -0.485 53.469 54.000 -0.076 0.000 0.864 168 D CB 1.402 42.169 40.800 -0.054 0.000 1.315 168 D HN 0.542 nan 8.370 nan 0.000 0.468 169 D N 3.450 123.823 120.400 -0.043 0.000 2.571 169 D HA 0.085 4.728 4.640 0.004 0.000 0.239 169 D C 0.643 176.927 176.300 -0.027 0.000 1.267 169 D CA -0.241 53.739 54.000 -0.032 0.000 0.823 169 D CB -0.474 40.310 40.800 -0.027 0.000 1.056 169 D HN 0.533 nan 8.370 nan 0.000 0.494 170 L N -0.034 121.170 121.223 -0.033 0.000 4.232 170 L HA -0.217 4.125 4.340 0.004 0.000 0.415 170 L C 1.039 177.893 176.870 -0.027 0.000 1.168 170 L CA 0.402 55.222 54.840 -0.034 0.000 0.966 170 L CB -1.912 40.133 42.059 -0.024 0.000 2.052 170 L HN 0.506 nan 8.230 nan 0.000 0.887 171 G N -1.228 107.556 108.800 -0.027 0.000 2.212 171 G HA2 0.142 4.104 3.960 0.004 0.000 0.255 171 G HA3 0.142 4.104 3.960 0.004 0.000 0.255 171 G C 1.036 175.927 174.900 -0.014 0.000 1.062 171 G CA 0.511 45.598 45.100 -0.022 0.000 0.815 171 G HN 1.762 nan 8.290 nan 0.000 0.497 172 G N -1.460 107.332 108.800 -0.014 0.000 2.179 172 G HA2 -0.271 3.692 3.960 0.004 0.000 0.260 172 G HA3 -0.271 3.692 3.960 0.004 0.000 0.260 172 G C 1.247 176.143 174.900 -0.007 0.000 0.977 172 G CA 0.677 45.771 45.100 -0.010 0.000 0.641 172 G HN 0.976 nan 8.290 nan 0.000 0.533 173 I N 0.649 121.216 120.570 -0.006 0.000 2.163 173 I HA 0.075 4.248 4.170 0.004 0.000 0.240 173 I C 1.981 178.096 176.117 -0.003 0.000 1.081 173 I CA 0.955 62.254 61.300 -0.001 0.000 1.353 173 I CB -1.214 36.789 38.000 0.005 0.000 1.054 173 I HN 0.215 nan 8.210 nan 0.000 0.407 174 L N 1.284 122.502 121.223 -0.008 0.000 2.410 174 L HA 0.241 4.584 4.340 0.004 0.000 0.273 174 L C 0.644 177.508 176.870 -0.010 0.000 1.152 174 L CA -0.421 54.413 54.840 -0.011 0.000 0.855 174 L CB 0.502 42.552 42.059 -0.016 0.000 1.129 174 L HN 0.130 nan 8.230 nan 0.000 0.463 175 A N 3.644 126.459 122.820 -0.009 0.000 2.313 175 A HA 0.168 4.491 4.320 0.004 0.000 0.261 175 A C 0.201 177.781 177.584 -0.006 0.000 1.090 175 A CA -0.411 51.622 52.037 -0.007 0.000 0.807 175 A CB 0.417 19.413 19.000 -0.005 0.000 1.055 175 A HN 0.739 nan 8.150 nan 0.000 0.492 176 E N -0.007 120.191 120.200 -0.004 0.000 2.384 176 E HA 0.314 4.667 4.350 0.004 0.000 0.266 176 E C 1.221 177.824 176.600 0.005 0.000 1.012 176 E CA 1.134 57.533 56.400 -0.002 0.000 0.901 176 E CB 0.439 30.139 29.700 -0.000 0.000 0.967 176 E HN 1.452 nan 8.360 nan 0.000 0.435 177 G N 4.092 112.897 108.800 0.008 0.000 2.377 177 G HA2 -0.391 3.572 3.960 0.004 0.000 0.250 177 G HA3 -0.391 3.572 3.960 0.004 0.000 0.250 177 G C 0.448 175.360 174.900 0.019 0.000 1.039 177 G CA 0.671 45.785 45.100 0.023 0.000 0.625 177 G HN 0.659 nan 8.290 nan 0.000 0.526 178 Q N 2.562 122.365 119.800 0.004 0.000 2.264 178 Q HA 0.298 4.641 4.340 0.004 0.000 0.296 178 Q C -1.816 174.176 176.000 -0.014 0.000 1.103 178 Q CA -0.596 55.203 55.803 -0.007 0.000 0.967 178 Q CB 0.703 29.433 28.738 -0.013 0.000 1.090 178 Q HN 0.415 nan 8.270 nan 0.000 0.379 179 P HA 0.239 nan 4.420 nan 0.000 0.278 179 P C -1.318 175.933 177.300 -0.082 0.000 1.266 179 P CA -0.568 62.507 63.100 -0.042 0.000 0.807 179 P CB 0.883 32.538 31.700 -0.075 0.000 1.094 180 L N -0.074 121.088 121.223 -0.101 0.000 2.436 180 L HA 0.408 4.750 4.340 0.004 0.000 0.268 180 L C -0.260 176.471 176.870 -0.233 0.000 0.974 180 L CA -0.351 54.398 54.840 -0.151 0.000 0.826 180 L CB 1.915 43.931 42.059 -0.071 0.000 1.291 180 L HN 0.251 nan 8.230 nan 0.000 0.406 181 S N 2.320 117.753 115.700 -0.445 0.000 2.576 181 S HA 0.427 4.900 4.470 0.004 0.000 0.272 181 S C 0.901 175.303 174.600 -0.330 0.000 1.352 181 S CA 0.230 58.096 58.200 -0.556 0.000 1.021 181 S CB 1.214 63.652 63.200 -1.270 0.000 0.887 181 S HN 0.801 nan 8.310 nan 0.000 0.542 182 A N 1.618 124.272 122.820 -0.276 0.000 2.379 182 A HA 0.185 4.508 4.320 0.004 0.000 0.236 182 A C 0.262 177.552 177.584 -0.489 0.000 1.272 182 A CA 0.085 51.973 52.037 -0.249 0.000 0.886 182 A CB -0.097 18.820 19.000 -0.139 0.000 0.962 182 A HN 0.787 nan 8.150 nan 0.000 0.504 183 H N 0.713 119.676 119.070 -0.180 0.000 2.439 183 H HA 0.227 4.786 4.556 0.004 0.000 0.230 183 H C -2.823 172.553 175.328 0.081 0.000 1.420 183 H CA -1.556 54.453 56.048 -0.065 0.000 1.305 183 H CB 0.577 30.331 29.762 -0.015 0.000 1.667 183 H HN 0.377 nan 8.280 nan 0.000 0.515 184 P HA 0.144 nan 4.420 nan 0.000 0.275 184 P C 0.111 177.391 177.300 -0.035 0.000 1.266 184 P CA -0.462 62.560 63.100 -0.130 0.000 0.793 184 P CB 1.596 32.770 31.700 -0.877 0.000 1.074 185 R N 0.707 121.149 120.500 -0.096 0.000 2.621 185 R HA 0.511 4.854 4.340 0.004 0.000 0.292 185 R C -0.433 175.710 176.300 -0.263 0.000 0.969 185 R CA -0.996 54.998 56.100 -0.177 0.000 0.887 185 R CB 1.405 31.533 30.300 -0.288 0.000 1.180 185 R HN 0.421 nan 8.270 nan 0.000 0.450 186 I N 2.260 122.714 120.570 -0.193 0.000 2.304 186 I HA 0.106 4.279 4.170 0.004 0.000 0.291 186 I C 0.410 176.474 176.117 -0.088 0.000 1.018 186 I CA -0.808 60.376 61.300 -0.193 0.000 1.260 186 I CB 0.786 38.759 38.000 -0.045 0.000 1.390 186 I HN 0.371 nan 8.210 nan 0.000 0.475 187 D N 10.099 130.449 120.400 -0.084 0.000 2.336 187 D HA 0.163 4.806 4.640 0.004 0.000 0.249 187 D C -1.461 174.859 176.300 0.034 0.000 1.213 187 D CA -1.956 52.026 54.000 -0.030 0.000 0.870 187 D CB 1.621 42.410 40.800 -0.020 0.000 1.076 187 D HN 0.269 nan 8.370 nan 0.000 0.483 188 P HA 0.005 nan 4.420 nan 0.000 0.226 188 P C -0.333 177.017 177.300 0.083 0.000 1.153 188 P CA 0.392 63.550 63.100 0.096 0.000 0.777 188 P CB 0.421 32.170 31.700 0.083 0.000 0.794 189 A N -0.627 122.216 122.820 0.038 0.000 2.686 189 A HA 0.360 4.682 4.320 0.004 0.000 0.299 189 A C -0.258 177.306 177.584 -0.032 0.000 1.151 189 A CA -0.385 51.663 52.037 0.017 0.000 0.851 189 A CB 0.110 19.109 19.000 -0.001 0.000 1.448 189 A HN -0.016 nan 8.150 nan 0.000 0.404 190 S N 1.156 116.852 115.700 -0.007 0.000 2.531 190 S HA 0.280 4.753 4.470 0.004 0.000 0.279 190 S C 1.347 175.848 174.600 -0.165 0.000 1.305 190 S CA 0.851 59.020 58.200 -0.051 0.000 1.058 190 S CB 0.893 64.141 63.200 0.080 0.000 0.899 190 S HN 0.915 nan 8.310 nan 0.000 0.493 191 T N 4.326 118.623 114.554 -0.429 0.000 3.072 191 T HA 0.042 4.394 4.350 0.004 0.000 0.266 191 T C 0.755 175.165 174.700 -0.483 0.000 1.127 191 T CA 1.112 62.900 62.100 -0.519 0.000 1.107 191 T CB -0.463 68.002 68.868 -0.672 0.000 0.910 191 T HN 0.675 nan 8.240 nan 0.000 0.513 192 F N 0.984 120.938 119.950 0.006 0.000 2.619 192 F HA 0.325 4.854 4.527 0.004 0.000 0.293 192 F C 1.231 177.046 175.800 0.026 0.000 1.119 192 F CA -0.202 57.810 58.000 0.020 0.000 1.445 192 F CB 0.285 39.296 39.000 0.019 0.000 1.119 192 F HN 0.143 nan 8.300 nan 0.000 0.573 193 D N -0.197 120.290 120.400 0.144 0.000 2.891 193 D HA 0.218 4.861 4.640 0.004 0.000 0.312 193 D C 1.317 177.657 176.300 0.066 0.000 1.354 193 D CA 0.306 54.375 54.000 0.115 0.000 0.838 193 D CB 0.385 41.266 40.800 0.135 0.000 1.117 193 D HN 0.264 nan 8.370 nan 0.000 0.473 194 G N 1.053 109.877 108.800 0.040 0.000 2.283 194 G HA2 -0.235 3.728 3.960 0.004 0.000 0.280 194 G HA3 -0.235 3.728 3.960 0.004 0.000 0.280 194 G C 1.179 176.089 174.900 0.016 0.000 1.029 194 G CA 0.597 45.710 45.100 0.022 0.000 0.840 194 G HN 0.869 nan 8.290 nan 0.000 0.505 195 G N -1.824 106.978 108.800 0.003 0.000 2.176 195 G HA2 -0.195 3.768 3.960 0.004 0.000 0.253 195 G HA3 -0.195 3.768 3.960 0.004 0.000 0.253 195 G C 0.373 175.296 174.900 0.039 0.000 0.979 195 G CA 1.145 46.248 45.100 0.004 0.000 0.641 195 G HN 1.537 nan 8.290 nan 0.000 0.530 196 Q N 1.872 121.709 119.800 0.061 0.000 2.330 196 Q HA 0.448 4.791 4.340 0.004 0.000 0.279 196 Q C -1.706 174.375 176.000 0.136 0.000 1.024 196 Q CA -1.094 54.768 55.803 0.097 0.000 0.900 196 Q CB 0.852 29.652 28.738 0.104 0.000 1.221 196 Q HN 0.345 nan 8.270 nan 0.000 0.396 197 P HA 0.075 nan 4.420 nan 0.000 0.272 197 P C -0.895 176.621 177.300 0.360 0.000 1.230 197 P CA -0.354 62.905 63.100 0.265 0.000 0.788 197 P CB 0.572 32.492 31.700 0.367 0.000 0.949 198 C N 0.570 120.006 119.300 0.227 0.000 3.241 198 C HA 0.592 5.055 4.460 0.004 0.000 0.312 198 C C -1.127 173.694 174.990 -0.282 0.000 1.350 198 C CA -1.158 57.950 59.018 0.150 0.000 1.415 198 C CB 0.733 28.567 27.740 0.156 0.000 1.770 198 C HN 0.616 nan 8.230 nan 0.000 0.466 199 Y N 1.860 121.735 120.300 -0.708 0.000 2.434 199 Y HA 0.634 5.186 4.550 0.004 0.000 0.341 199 Y C -0.384 175.323 175.900 -0.323 0.000 0.965 199 Y CA -0.461 57.109 58.100 -0.883 0.000 1.205 199 Y CB 0.836 38.322 38.460 -1.624 0.000 1.121 199 Y HN 0.735 nan 8.280 nan 0.000 0.507 200 V N 6.153 125.938 119.914 -0.215 0.000 2.439 200 V HA 0.579 4.701 4.120 0.004 0.000 0.282 200 V C 0.126 176.233 176.094 0.022 0.000 1.039 200 V CA -0.272 62.039 62.300 0.019 0.000 0.913 200 V CB 1.205 33.116 31.823 0.147 0.000 0.983 200 V HN 0.877 nan 8.190 nan 0.000 0.460 201 T N 3.785 118.373 114.554 0.055 0.000 2.731 201 T HA 0.814 5.167 4.350 0.004 0.000 0.300 201 T C -1.563 173.132 174.700 -0.009 0.000 1.283 201 T CA -0.383 61.685 62.100 -0.054 0.000 1.005 201 T CB 1.596 70.410 68.868 -0.091 0.000 1.420 201 T HN 0.713 nan 8.240 nan 0.000 0.503 202 F N -0.717 119.058 119.950 -0.292 0.000 2.789 202 F HA 0.874 5.403 4.527 0.004 0.000 0.319 202 F C -0.896 174.811 175.800 -0.155 0.000 1.168 202 F CA -0.925 56.942 58.000 -0.222 0.000 0.934 202 F CB 1.524 40.362 39.000 -0.270 0.000 1.375 202 F HN 0.583 nan 8.300 nan 0.000 0.480 203 S N 1.350 117.023 115.700 -0.046 0.000 2.603 203 S HA 0.704 5.177 4.470 0.004 0.000 0.274 203 S C -1.897 172.709 174.600 0.010 0.000 1.168 203 S CA -0.476 57.653 58.200 -0.117 0.000 0.963 203 S CB 1.249 64.405 63.200 -0.073 0.000 1.078 203 S HN 0.980 nan 8.310 nan 0.000 0.477 204 I N 3.639 124.197 120.570 -0.020 0.000 2.582 204 I HA 0.640 4.812 4.170 0.004 0.000 0.292 204 I C -1.253 174.835 176.117 -0.049 0.000 1.066 204 I CA -0.547 60.752 61.300 -0.001 0.000 1.053 204 I CB 1.696 39.734 38.000 0.063 0.000 1.241 204 I HN 0.666 nan 8.210 nan 0.000 0.421 205 K N 4.425 124.785 120.400 -0.067 0.000 2.397 205 K HA 0.630 4.952 4.320 0.004 0.000 0.253 205 K C -1.451 175.093 176.600 -0.094 0.000 0.932 205 K CA -0.494 55.758 56.287 -0.058 0.000 0.795 205 K CB 1.957 34.431 32.500 -0.043 0.000 1.159 205 K HN 0.491 nan 8.250 nan 0.000 0.424 206 S N 1.554 117.235 115.700 -0.032 0.000 2.566 206 S HA 0.500 4.973 4.470 0.004 0.000 0.273 206 S C -1.018 173.713 174.600 0.218 0.000 1.157 206 S CA -0.331 57.852 58.200 -0.028 0.000 0.938 206 S CB 1.647 64.706 63.200 -0.235 0.000 1.087 206 S HN 0.635 nan 8.310 nan 0.000 0.474 207 S N 3.365 119.198 115.700 0.221 0.000 4.848 207 S HA 0.333 4.805 4.470 0.004 0.000 0.151 207 S C 0.399 175.119 174.600 0.199 0.000 1.055 207 S CA -0.031 58.316 58.200 0.244 0.000 1.208 207 S CB -0.857 62.420 63.200 0.128 0.000 2.035 207 S HN 0.486 nan 8.310 nan 0.000 0.792 208 L N 1.779 123.061 121.223 0.099 0.000 2.418 208 L HA 0.494 4.836 4.340 0.004 0.000 0.218 208 L C 0.917 177.814 176.870 0.045 0.000 1.125 208 L CA 0.790 55.673 54.840 0.072 0.000 0.835 208 L CB 0.421 42.506 42.059 0.043 0.000 0.953 208 L HN 0.364 nan 8.230 nan 0.000 0.454 209 S N -2.561 113.141 115.700 0.003 0.000 2.671 209 S HA 0.716 5.188 4.470 0.004 0.000 0.277 209 S C -1.008 173.463 174.600 -0.214 0.000 1.165 209 S CA -0.604 57.538 58.200 -0.097 0.000 0.822 209 S CB 1.498 64.650 63.200 -0.080 0.000 1.150 209 S HN -0.100 nan 8.310 nan 0.000 0.479 210 S N 1.016 116.430 115.700 -0.478 0.000 2.536 210 S HA 0.754 5.226 4.470 0.004 0.000 0.287 210 S C -1.374 172.864 174.600 -0.604 0.000 1.101 210 S CA -0.595 57.169 58.200 -0.725 0.000 0.950 210 S CB 1.877 64.157 63.200 -1.534 0.000 1.056 210 S HN 0.720 nan 8.310 nan 0.000 0.481 211 T N 2.612 116.965 114.554 -0.334 0.000 2.861 211 T HA 0.630 4.982 4.350 0.004 0.000 0.287 211 T C -1.117 173.537 174.700 -0.077 0.000 1.003 211 T CA -0.466 61.539 62.100 -0.158 0.000 0.977 211 T CB 1.207 70.022 68.868 -0.088 0.000 0.996 211 T HN 0.476 nan 8.240 nan 0.000 0.448 212 L N 2.515 123.737 121.223 -0.003 0.000 2.409 212 L HA 0.624 4.966 4.340 0.004 0.000 0.272 212 L C -0.761 176.076 176.870 -0.055 0.000 0.980 212 L CA -0.293 54.523 54.840 -0.040 0.000 0.826 212 L CB 1.794 43.770 42.059 -0.139 0.000 1.268 212 L HN 0.635 nan 8.230 nan 0.000 0.407 213 T N 5.207 119.747 114.554 -0.023 0.000 2.797 213 T HA 0.511 4.863 4.350 0.004 0.000 0.279 213 T C -0.855 173.861 174.700 0.027 0.000 0.991 213 T CA -0.310 61.786 62.100 -0.007 0.000 0.979 213 T CB 1.537 70.405 68.868 -0.000 0.000 0.943 213 T HN 0.364 nan 8.240 nan 0.000 0.444 214 L N 5.656 126.897 121.223 0.029 0.000 2.307 214 L HA 0.852 5.194 4.340 0.004 0.000 0.284 214 L C -1.201 175.711 176.870 0.071 0.000 1.023 214 L CA -0.569 54.323 54.840 0.088 0.000 0.810 214 L CB 0.797 42.928 42.059 0.120 0.000 1.231 214 L HN 0.694 nan 8.230 nan 0.000 0.423 215 L N 1.384 122.658 121.223 0.085 0.000 2.469 215 L HA 0.802 5.144 4.340 0.004 0.000 0.256 215 L C -1.260 175.666 176.870 0.093 0.000 1.006 215 L CA -0.738 54.145 54.840 0.072 0.000 0.832 215 L CB 2.296 44.390 42.059 0.058 0.000 1.421 215 L HN 0.587 nan 8.230 nan 0.000 0.410 216 E N 2.257 122.508 120.200 0.085 0.000 2.256 216 E HA 0.669 5.022 4.350 0.004 0.000 0.268 216 E C -1.561 175.104 176.600 0.110 0.000 0.877 216 E CA -0.710 55.749 56.400 0.097 0.000 0.757 216 E CB 2.984 32.739 29.700 0.091 0.000 1.183 216 E HN 0.506 nan 8.360 nan 0.000 0.418 217 L N 2.395 123.699 121.223 0.135 0.000 2.329 217 L HA 0.385 4.727 4.340 0.004 0.000 0.279 217 L C 0.074 177.130 176.870 0.309 0.000 1.014 217 L CA -1.182 53.770 54.840 0.186 0.000 0.814 217 L CB 1.105 43.270 42.059 0.176 0.000 1.257 217 L HN 0.601 nan 8.230 nan 0.000 0.424 218 D N 2.195 122.770 120.400 0.291 0.000 2.414 218 D HA 0.169 4.811 4.640 0.004 0.000 0.251 218 D C -2.160 174.407 176.300 0.445 0.000 1.252 218 D CA -1.879 52.313 54.000 0.319 0.000 0.999 218 D CB 0.191 41.094 40.800 0.172 0.000 1.093 218 D HN 0.184 nan 8.370 nan 0.000 0.515 219 P HA -0.029 nan 4.420 nan 0.000 0.234 219 P C 0.439 177.530 177.300 -0.350 0.000 1.167 219 P CA 0.967 63.947 63.100 -0.201 0.000 0.763 219 P CB 0.150 31.747 31.700 -0.172 0.000 0.835 220 Q N -1.417 118.309 119.800 -0.122 0.000 2.280 220 Q HA 0.357 4.699 4.340 0.004 0.000 0.201 220 Q C 1.334 177.280 176.000 -0.089 0.000 0.890 220 Q CA 0.569 56.292 55.803 -0.133 0.000 0.947 220 Q CB -0.512 28.184 28.738 -0.069 0.000 1.081 220 Q HN 0.157 nan 8.270 nan 0.000 0.502 221 G N 0.038 108.838 108.800 0.001 0.000 2.143 221 G HA2 -0.238 3.724 3.960 0.004 0.000 0.249 221 G HA3 -0.238 3.724 3.960 0.004 0.000 0.249 221 G C -0.064 174.875 174.900 0.065 0.000 0.981 221 G CA -0.136 45.005 45.100 0.067 0.000 0.665 221 G HN 0.041 nan 8.290 nan 0.000 0.528 222 K N -0.166 120.276 120.400 0.070 0.000 2.144 222 K HA 0.509 4.832 4.320 0.004 0.000 0.270 222 K C 0.416 177.062 176.600 0.075 0.000 1.005 222 K CA -1.177 55.143 56.287 0.055 0.000 0.932 222 K CB 1.473 33.997 32.500 0.041 0.000 1.021 222 K HN 0.272 nan 8.250 nan 0.000 0.462 223 L N 3.852 125.107 121.223 0.053 0.000 2.500 223 L HA 0.016 4.359 4.340 0.004 0.000 0.272 223 L C 0.776 177.679 176.870 0.054 0.000 1.149 223 L CA 0.640 55.512 54.840 0.053 0.000 0.897 223 L CB -0.136 41.943 42.059 0.034 0.000 1.178 223 L HN 0.642 nan 8.230 nan 0.000 0.473 224 L N 4.404 125.667 121.223 0.066 0.000 2.168 224 L HA 0.256 4.598 4.340 0.004 0.000 0.203 224 L C 0.822 177.711 176.870 0.030 0.000 1.078 224 L CA 0.392 55.268 54.840 0.060 0.000 0.780 224 L CB -0.029 42.083 42.059 0.088 0.000 0.939 224 L HN 0.597 nan 8.230 nan 0.000 0.451 225 R N -0.929 119.585 120.500 0.024 0.000 2.629 225 R HA 0.468 4.811 4.340 0.004 0.000 0.266 225 R C -1.330 174.974 176.300 0.006 0.000 1.051 225 R CA -0.523 55.573 56.100 -0.007 0.000 0.895 225 R CB 2.308 32.581 30.300 -0.046 0.000 1.246 225 R HN -0.102 nan 8.270 nan 0.000 0.459 226 Q N 2.004 121.800 119.800 -0.005 0.000 2.386 226 Q HA 0.401 4.743 4.340 0.004 0.000 0.274 226 Q C -2.004 173.992 176.000 -0.007 0.000 1.011 226 Q CA -0.754 55.051 55.803 0.004 0.000 0.867 226 Q CB 2.831 31.574 28.738 0.008 0.000 1.409 226 Q HN 0.553 nan 8.270 nan 0.000 0.395 227 K N 1.695 122.094 120.400 -0.002 0.000 2.543 227 K HA 0.561 4.883 4.320 0.004 0.000 0.255 227 K C -1.808 174.785 176.600 -0.012 0.000 0.934 227 K CA -0.314 55.967 56.287 -0.010 0.000 0.810 227 K CB 2.380 34.871 32.500 -0.014 0.000 1.315 227 K HN 0.589 nan 8.250 nan 0.000 0.433 228 T N 2.231 116.777 114.554 -0.014 0.000 2.863 228 T HA 0.390 4.742 4.350 0.004 0.000 0.285 228 T C -1.472 173.223 174.700 -0.009 0.000 1.009 228 T CA -0.583 61.508 62.100 -0.014 0.000 0.989 228 T CB 1.615 70.477 68.868 -0.010 0.000 1.004 228 T HN 0.584 nan 8.240 nan 0.000 0.455 229 E N 1.131 121.332 120.200 0.003 0.000 2.275 229 E HA 0.541 4.894 4.350 0.004 0.000 0.270 229 E C -1.102 175.569 176.600 0.119 0.000 0.882 229 E CA -0.458 55.970 56.400 0.047 0.000 0.758 229 E CB 1.487 31.199 29.700 0.019 0.000 1.195 229 E HN 0.557 nan 8.360 nan 0.000 0.419 230 T N 3.871 118.490 114.554 0.109 0.000 2.902 230 T HA 0.748 5.100 4.350 0.004 0.000 0.283 230 T C -0.741 174.095 174.700 0.226 0.000 1.009 230 T CA -0.507 61.638 62.100 0.074 0.000 1.051 230 T CB 0.192 69.057 68.868 -0.005 0.000 0.999 230 T HN 0.393 nan 8.240 nan 0.000 0.474 231 F N 0.032 119.954 119.950 -0.047 0.000 2.668 231 F HA 0.733 5.263 4.527 0.004 0.000 0.309 231 F C -3.261 172.529 175.800 -0.018 0.000 1.117 231 F CA -2.996 54.981 58.000 -0.038 0.000 0.951 231 F CB 0.624 39.591 39.000 -0.056 0.000 1.323 231 F HN 0.262 nan 8.300 nan 0.000 0.451 232 P HA 0.502 nan 4.420 nan 0.000 0.277 232 P C 0.223 177.546 177.300 0.039 0.000 1.240 232 P CA 0.502 63.619 63.100 0.028 0.000 0.798 232 P CB 1.251 32.987 31.700 0.061 0.000 0.979 233 G N 0.801 109.617 108.800 0.027 0.000 2.796 233 G HA2 -0.200 3.762 3.960 0.004 0.000 0.226 233 G HA3 -0.200 3.762 3.960 0.004 0.000 0.226 233 G C -1.066 173.891 174.900 0.096 0.000 1.381 233 G CA -0.670 44.487 45.100 0.094 0.000 0.867 233 G HN 0.519 nan 8.290 nan 0.000 0.552 234 F N 1.222 121.195 119.950 0.038 0.000 2.375 234 F HA 0.690 5.219 4.527 0.004 0.000 0.333 234 F C 0.627 176.505 175.800 0.130 0.000 1.104 234 F CA 0.350 58.385 58.000 0.058 0.000 1.149 234 F CB 1.428 40.479 39.000 0.085 0.000 1.190 234 F HN 1.354 nan 8.300 nan 0.000 0.533 235 A N 5.437 127.723 122.820 -0.889 0.000 2.488 235 A HA 0.574 4.897 4.320 0.004 0.000 0.298 235 A C -2.167 175.010 177.584 -0.678 0.000 1.044 235 A CA -0.473 51.271 52.037 -0.488 0.000 0.693 235 A CB 0.605 19.576 19.000 -0.049 0.000 1.272 235 A HN 0.677 nan 8.150 nan 0.000 0.402 236 F N 3.416 123.145 119.950 -0.368 0.000 2.325 236 F HA 0.691 5.221 4.527 0.004 0.000 0.369 236 F C -0.882 174.954 175.800 0.060 0.000 1.095 236 F CA -1.019 56.926 58.000 -0.090 0.000 1.082 236 F CB 0.716 39.816 39.000 0.167 0.000 1.289 236 F HN 0.387 nan 8.300 nan 0.000 0.462 237 I N 6.698 127.012 120.570 -0.427 0.000 2.405 237 I HA 0.134 4.306 4.170 0.004 0.000 0.280 237 I C 0.337 176.334 176.117 -0.200 0.000 1.027 237 I CA -0.454 60.702 61.300 -0.240 0.000 1.161 237 I CB 1.191 39.162 38.000 -0.048 0.000 1.300 237 I HN 0.641 nan 8.210 nan 0.000 0.463 238 H N 3.630 122.481 119.070 -0.365 0.000 2.482 238 H HA 0.167 4.726 4.556 0.004 0.000 0.286 238 H C -0.012 175.458 175.328 0.237 0.000 1.017 238 H CA 1.045 57.006 56.048 -0.144 0.000 1.322 238 H CB 0.453 30.220 29.762 0.009 0.000 1.426 238 H HN 0.572 nan 8.280 nan 0.000 0.546 239 D N -1.660 118.863 120.400 0.204 0.000 2.626 239 D HA 0.276 4.919 4.640 0.004 0.000 0.278 239 D C -1.282 175.274 176.300 0.426 0.000 1.211 239 D CA -0.413 53.731 54.000 0.239 0.000 0.903 239 D CB 1.338 42.090 40.800 -0.079 0.000 1.408 239 D HN 0.061 nan 8.370 nan 0.000 0.454 240 F N -0.458 119.558 119.950 0.111 0.000 2.831 240 F HA 0.891 5.421 4.527 0.004 0.000 0.318 240 F C -2.014 173.644 175.800 -0.237 0.000 1.174 240 F CA -1.081 56.761 58.000 -0.264 0.000 0.918 240 F CB 0.691 39.157 39.000 -0.890 0.000 1.364 240 F HN 0.443 nan 8.300 nan 0.000 0.475 241 A N 1.089 123.344 122.820 -0.942 0.000 2.527 241 A HA 0.911 5.234 4.320 0.004 0.000 0.293 241 A C -1.238 175.816 177.584 -0.882 0.000 1.117 241 A CA -0.454 51.081 52.037 -0.837 0.000 0.723 241 A CB 1.650 20.312 19.000 -0.563 0.000 1.313 241 A HN 1.450 nan 8.150 nan 0.000 0.411 242 I N -1.408 118.796 120.570 -0.609 0.000 2.892 242 I HA 0.922 5.094 4.170 0.004 0.000 0.306 242 I C -0.145 175.858 176.117 -0.191 0.000 1.078 242 I CA -0.532 60.541 61.300 -0.379 0.000 1.032 242 I CB 2.470 40.270 38.000 -0.334 0.000 1.229 242 I HN 0.774 nan 8.210 nan 0.000 0.435 243 T N -0.182 114.331 114.554 -0.068 0.000 2.858 243 T HA 0.593 4.945 4.350 0.004 0.000 0.285 243 T C -2.367 172.307 174.700 -0.044 0.000 1.052 243 T CA -1.867 60.231 62.100 -0.005 0.000 1.009 243 T CB 1.577 70.506 68.868 0.102 0.000 1.241 243 T HN 0.425 nan 8.240 nan 0.000 0.542 244 P HA -0.066 nan 4.420 nan 0.000 0.218 244 P C 0.966 178.011 177.300 -0.426 0.000 1.148 244 P CA 1.250 64.129 63.100 -0.369 0.000 0.822 244 P CB -0.020 31.338 31.700 -0.570 0.000 0.784 245 H N -4.620 114.459 119.070 0.015 0.000 2.874 245 H HA 0.251 4.809 4.556 0.004 0.000 0.264 245 H C 0.086 175.264 175.328 -0.251 0.000 1.007 245 H CA 0.214 56.219 56.048 -0.070 0.000 1.207 245 H CB 0.336 29.924 29.762 -0.291 0.000 1.487 245 H HN 0.199 nan 8.280 nan 0.000 0.505 246 Y N 0.221 120.605 120.300 0.141 0.000 2.536 246 Y HA 0.592 5.144 4.550 0.004 0.000 0.347 246 Y C -0.203 175.680 175.900 -0.029 0.000 1.000 246 Y CA -1.248 56.885 58.100 0.054 0.000 1.051 246 Y CB 1.772 40.232 38.460 0.000 0.000 1.259 246 Y HN -0.036 nan 8.280 nan 0.000 0.468 247 A N 2.910 125.823 122.820 0.155 0.000 2.318 247 A HA 0.833 5.155 4.320 0.004 0.000 0.324 247 A C -1.139 176.318 177.584 -0.211 0.000 1.170 247 A CA -0.607 51.407 52.037 -0.038 0.000 0.810 247 A CB 0.292 19.395 19.000 0.172 0.000 1.198 247 A HN 0.699 nan 8.150 nan 0.000 0.484 248 I N 2.151 122.400 120.570 -0.536 0.000 2.410 248 I HA 0.388 4.560 4.170 0.004 0.000 0.286 248 I C -1.430 174.229 176.117 -0.763 0.000 1.009 248 I CA -0.135 60.862 61.300 -0.506 0.000 1.111 248 I CB 1.378 39.106 38.000 -0.453 0.000 1.262 248 I HN 0.531 nan 8.210 nan 0.000 0.443 249 F N 6.577 126.404 119.950 -0.206 0.000 2.449 249 F HA 0.475 5.004 4.527 0.004 0.000 0.342 249 F C -0.181 175.484 175.800 -0.226 0.000 1.127 249 F CA -0.631 57.237 58.000 -0.220 0.000 0.975 249 F CB 1.525 40.364 39.000 -0.269 0.000 1.146 249 F HN 0.284 nan 8.300 nan 0.000 0.444 250 L N 4.089 125.286 121.223 -0.043 0.000 2.257 250 L HA 0.398 4.740 4.340 0.004 0.000 0.290 250 L C -0.306 176.493 176.870 -0.119 0.000 1.044 250 L CA -0.224 54.545 54.840 -0.118 0.000 0.810 250 L CB 0.957 42.950 42.059 -0.110 0.000 1.193 250 L HN 0.643 nan 8.230 nan 0.000 0.425 251 Q N 4.199 123.919 119.800 -0.133 0.000 2.465 251 Q HA 0.276 4.618 4.340 0.004 0.000 0.237 251 Q C -0.671 175.265 176.000 -0.107 0.000 1.051 251 Q CA -0.503 55.235 55.803 -0.109 0.000 0.874 251 Q CB 0.523 29.203 28.738 -0.096 0.000 1.207 251 Q HN 0.718 nan 8.270 nan 0.000 0.508 252 N N 2.137 120.731 118.700 -0.177 0.000 2.453 252 N HA -0.006 4.736 4.740 0.004 0.000 0.253 252 N C -0.306 175.320 175.510 0.194 0.000 1.252 252 N CA -0.057 52.964 53.050 -0.048 0.000 0.917 252 N CB 0.448 38.724 38.487 -0.352 0.000 1.117 252 N HN 0.487 nan 8.380 nan 0.000 0.442 253 N N 1.313 120.204 118.700 0.319 0.000 2.420 253 N HA 0.134 4.876 4.740 0.004 0.000 0.262 253 N C -1.339 174.486 175.510 0.524 0.000 1.144 253 N CA -0.098 53.148 53.050 0.327 0.000 0.952 253 N CB 0.293 38.908 38.487 0.212 0.000 1.081 253 N HN 0.333 nan 8.380 nan 0.000 0.480 254 V N 0.502 120.712 119.914 0.494 0.000 2.925 254 V HA 0.722 4.845 4.120 0.004 0.000 0.311 254 V C 0.003 176.430 176.094 0.554 0.000 1.104 254 V CA -0.904 61.737 62.300 0.569 0.000 0.954 254 V CB 1.360 33.549 31.823 0.610 0.000 1.022 254 V HN 0.620 nan 8.190 nan 0.000 0.427 255 T N 1.350 116.199 114.554 0.492 0.000 2.916 255 T HA 0.838 5.191 4.350 0.004 0.000 0.292 255 T C -1.015 173.741 174.700 0.093 0.000 1.064 255 T CA -0.702 61.604 62.100 0.343 0.000 1.011 255 T CB 1.923 70.992 68.868 0.335 0.000 1.152 255 T HN 1.306 nan 8.240 nan 0.000 0.510 256 L N 1.649 122.814 121.223 -0.097 0.000 2.372 256 L HA 0.643 4.985 4.340 0.004 0.000 0.274 256 L C -1.481 175.302 176.870 -0.144 0.000 0.988 256 L CA -0.586 54.038 54.840 -0.360 0.000 0.833 256 L CB 1.376 42.916 42.059 -0.864 0.000 1.236 256 L HN 0.666 nan 8.230 nan 0.000 0.410 257 N N 3.672 122.315 118.700 -0.096 0.000 2.589 257 N HA 0.409 5.151 4.740 0.004 0.000 0.232 257 N C 1.035 176.539 175.510 -0.011 0.000 1.015 257 N CA 0.251 53.285 53.050 -0.027 0.000 0.931 257 N CB 1.681 40.168 38.487 -0.000 0.000 1.150 257 N HN 0.823 nan 8.380 nan 0.000 0.512 258 G N 1.028 109.838 108.800 0.015 0.000 2.484 258 G HA2 -0.142 3.820 3.960 0.004 0.000 0.218 258 G HA3 -0.142 3.820 3.960 0.004 0.000 0.218 258 G C 1.290 176.289 174.900 0.164 0.000 1.130 258 G CA 0.364 45.519 45.100 0.092 0.000 0.784 258 G HN 0.465 nan 8.290 nan 0.000 0.543 259 L N 0.688 122.001 121.223 0.150 0.000 2.042 259 L HA -0.058 4.285 4.340 0.004 0.000 0.210 259 L C 0.027 177.063 176.870 0.277 0.000 1.076 259 L CA 1.117 56.104 54.840 0.246 0.000 0.749 259 L CB -1.269 40.913 42.059 0.205 0.000 0.893 259 L HN 0.152 nan 8.230 nan 0.000 0.432 260 P HA -0.214 nan 4.420 nan 0.000 0.220 260 P C 1.249 178.660 177.300 0.185 0.000 1.148 260 P CA 1.221 64.406 63.100 0.141 0.000 0.803 260 P CB -0.048 31.701 31.700 0.081 0.000 0.782 261 Y N 0.715 121.054 120.300 0.066 0.000 2.153 261 Y HA -0.119 4.434 4.550 0.004 0.000 0.289 261 Y C 2.082 178.020 175.900 0.063 0.000 1.127 261 Y CA 1.001 59.129 58.100 0.047 0.000 1.131 261 Y CB -1.238 37.226 38.460 0.007 0.000 0.995 261 Y HN -0.230 nan 8.280 nan 0.000 0.505 262 L N -0.237 120.853 121.223 -0.222 0.000 2.043 262 L HA -0.225 4.118 4.340 0.004 0.000 0.212 262 L C 1.649 178.332 176.870 -0.312 0.000 1.075 262 L CA 1.981 56.630 54.840 -0.319 0.000 0.752 262 L CB -1.081 40.878 42.059 -0.166 0.000 0.891 262 L HN 0.231 nan 8.230 nan 0.000 0.432 263 F N 0.027 119.916 119.950 -0.102 0.000 2.773 263 F HA 0.319 4.848 4.527 0.005 0.000 0.304 263 F C 1.822 177.542 175.800 -0.134 0.000 1.129 263 F CA 0.589 58.477 58.000 -0.187 0.000 1.378 263 F CB -0.272 38.625 39.000 -0.171 0.000 1.095 263 F HN 0.260 nan 8.300 nan 0.000 0.565 264 G N 0.036 108.847 108.800 0.019 0.000 2.157 264 G HA2 -0.301 3.661 3.960 0.004 0.000 0.248 264 G HA3 -0.301 3.661 3.960 0.004 0.000 0.248 264 G C 1.031 176.014 174.900 0.138 0.000 0.979 264 G CA 0.484 45.623 45.100 0.064 0.000 0.650 264 G HN 0.420 nan 8.290 nan 0.000 0.529 265 L N -0.979 120.324 121.223 0.132 0.000 2.127 265 L HA 0.352 4.694 4.340 0.004 0.000 0.203 265 L C 1.807 178.747 176.870 0.117 0.000 1.080 265 L CA 0.939 55.849 54.840 0.116 0.000 0.768 265 L CB -0.096 41.998 42.059 0.057 0.000 0.924 265 L HN 0.219 nan 8.230 nan 0.000 0.444 266 R N -0.889 119.695 120.500 0.140 0.000 2.808 266 R HA 0.467 4.809 4.340 0.004 0.000 0.272 266 R C -0.397 176.014 176.300 0.185 0.000 0.995 266 R CA -0.662 55.515 56.100 0.129 0.000 0.917 266 R CB 1.215 31.566 30.300 0.086 0.000 1.217 266 R HN -0.017 nan 8.270 nan 0.000 0.471 267 G N -0.004 108.863 108.800 0.112 0.000 2.614 267 G HA2 0.260 4.222 3.960 0.004 0.000 0.239 267 G HA3 0.260 4.222 3.960 0.004 0.000 0.239 267 G C 0.948 175.763 174.900 -0.143 0.000 1.240 267 G CA 0.217 45.341 45.100 0.040 0.000 0.842 267 G HN 0.666 nan 8.290 nan 0.000 0.584 268 A N 1.385 123.904 122.820 -0.501 0.000 1.883 268 A HA -0.008 4.315 4.320 0.004 0.000 0.217 268 A C 2.683 179.983 177.584 -0.473 0.000 1.186 268 A CA 2.429 53.994 52.037 -0.787 0.000 0.624 268 A CB -1.106 17.270 19.000 -1.039 0.000 0.822 268 A HN 1.191 nan 8.150 nan 0.000 0.444 269 G N -0.578 107.911 108.800 -0.518 0.000 2.462 269 G HA2 -0.190 3.773 3.960 0.004 0.000 0.220 269 G HA3 -0.190 3.773 3.960 0.004 0.000 0.220 269 G C 1.227 175.946 174.900 -0.302 0.000 1.121 269 G CA 0.912 45.677 45.100 -0.557 0.000 0.758 269 G HN 0.706 nan 8.290 nan 0.000 0.559 270 E N -0.861 119.217 120.200 -0.205 0.000 2.502 270 E HA 0.061 4.413 4.350 0.004 0.000 0.194 270 E C 1.137 177.688 176.600 -0.082 0.000 1.062 270 E CA -0.220 56.129 56.400 -0.085 0.000 0.867 270 E CB 0.089 29.778 29.700 -0.019 0.000 0.888 270 E HN 0.396 nan 8.360 nan 0.000 0.510 271 C N 0.699 119.918 119.300 -0.135 0.000 3.038 271 C HA 0.212 4.675 4.460 0.004 0.000 0.279 271 C C 0.697 175.590 174.990 -0.161 0.000 1.276 271 C CA -0.450 58.498 59.018 -0.117 0.000 1.697 271 C CB -0.117 27.557 27.740 -0.109 0.000 2.032 271 C HN 0.025 nan 8.230 nan 0.000 0.636 272 V N 2.162 121.974 119.914 -0.169 0.000 2.432 272 V HA 0.355 4.478 4.120 0.004 0.000 0.275 272 V C -0.255 175.808 176.094 -0.051 0.000 1.043 272 V CA 0.155 62.374 62.300 -0.135 0.000 0.925 272 V CB 1.420 33.191 31.823 -0.086 0.000 0.985 272 V HN 0.318 nan 8.190 nan 0.000 0.466 273 Q N 4.165 123.957 119.800 -0.014 0.000 2.341 273 Q HA 0.418 4.760 4.340 0.004 0.000 0.268 273 Q C -1.077 174.836 176.000 -0.146 0.000 1.013 273 Q CA -0.517 55.223 55.803 -0.105 0.000 0.798 273 Q CB 1.295 29.950 28.738 -0.138 0.000 1.253 273 Q HN 0.578 nan 8.270 nan 0.000 0.457 274 F N 4.633 124.431 119.950 -0.255 0.000 2.456 274 F HA 0.311 4.840 4.527 0.005 0.000 0.358 274 F C -0.545 175.063 175.800 -0.320 0.000 1.095 274 F CA -0.148 57.761 58.000 -0.151 0.000 1.216 274 F CB 0.581 39.547 39.000 -0.057 0.000 1.125 274 F HN 0.589 nan 8.300 nan 0.000 0.549 275 H N 8.102 126.975 119.070 -0.327 0.000 2.632 275 H HA 0.203 4.761 4.556 0.003 0.000 0.258 275 H C -1.892 172.982 175.328 -0.758 0.000 1.278 275 H CA -1.581 54.204 56.048 -0.437 0.000 1.352 275 H CB 0.784 30.466 29.762 -0.133 0.000 1.418 275 H HN 0.472 nan 8.280 nan 0.000 0.513 276 P HA -0.131 nan 4.420 nan 0.000 0.220 276 P C 0.615 177.782 177.300 -0.221 0.000 1.148 276 P CA 0.920 63.583 63.100 -0.728 0.000 0.803 276 P CB 0.528 31.954 31.700 -0.458 0.000 0.782 277 D N -0.310 119.996 120.400 -0.156 0.000 2.371 277 D HA -0.005 4.637 4.640 0.004 0.000 0.221 277 D C 0.538 176.813 176.300 -0.041 0.000 0.986 277 D CA 0.943 54.904 54.000 -0.065 0.000 0.899 277 D CB -0.220 40.554 40.800 -0.043 0.000 0.902 277 D HN 0.293 nan 8.370 nan 0.000 0.530 278 K N 0.559 120.935 120.400 -0.039 0.000 2.118 278 K HA 0.405 4.728 4.320 0.004 0.000 0.254 278 K C -2.548 174.055 176.600 0.006 0.000 0.961 278 K CA -1.962 54.317 56.287 -0.013 0.000 0.876 278 K CB 1.406 33.902 32.500 -0.007 0.000 1.077 278 K HN -0.204 nan 8.250 nan 0.000 0.440 279 P HA 0.010 nan 4.420 nan 0.000 0.268 279 P C -1.047 176.254 177.300 0.003 0.000 1.205 279 P CA -0.139 62.957 63.100 -0.007 0.000 0.771 279 P CB 0.808 32.495 31.700 -0.023 0.000 0.858 280 A N 3.390 126.203 122.820 -0.012 0.000 2.313 280 A HA 0.330 4.652 4.320 0.004 0.000 0.261 280 A C -0.107 177.419 177.584 -0.098 0.000 1.090 280 A CA -0.105 51.903 52.037 -0.049 0.000 0.807 280 A CB 0.105 19.048 19.000 -0.096 0.000 1.055 280 A HN 0.475 nan 8.150 nan 0.000 0.492 281 Q N 0.468 120.196 119.800 -0.120 0.000 2.325 281 Q HA 0.442 4.784 4.340 0.004 0.000 0.270 281 Q C -1.274 174.617 176.000 -0.181 0.000 1.020 281 Q CA -0.138 55.581 55.803 -0.140 0.000 0.785 281 Q CB 1.882 30.545 28.738 -0.125 0.000 1.259 281 Q HN 0.641 nan 8.270 nan 0.000 0.452 282 I N 3.360 123.804 120.570 -0.210 0.000 2.352 282 I HA 0.208 4.380 4.170 0.004 0.000 0.290 282 I C -0.137 175.873 176.117 -0.178 0.000 1.036 282 I CA -0.369 60.789 61.300 -0.237 0.000 1.336 282 I CB 0.610 38.431 38.000 -0.298 0.000 1.407 282 I HN 0.418 nan 8.210 nan 0.000 0.497 283 I N 7.799 128.289 120.570 -0.133 0.000 2.330 283 I HA 0.263 4.436 4.170 0.004 0.000 0.289 283 I C -0.426 175.670 176.117 -0.036 0.000 1.001 283 I CA -0.054 61.198 61.300 -0.081 0.000 1.193 283 I CB 0.861 38.815 38.000 -0.077 0.000 1.345 283 I HN 0.314 nan 8.210 nan 0.000 0.461 284 L N 7.313 128.500 121.223 -0.060 0.000 2.264 284 L HA 0.491 4.834 4.340 0.004 0.000 0.287 284 L C -0.664 176.299 176.870 0.155 0.000 1.039 284 L CA -0.746 54.071 54.840 -0.039 0.000 0.829 284 L CB 0.820 42.727 42.059 -0.253 0.000 1.211 284 L HN 0.251 nan 8.230 nan 0.000 0.427 285 V N 4.725 124.790 119.914 0.251 0.000 2.328 285 V HA 0.305 4.427 4.120 0.004 0.000 0.278 285 V C -2.149 174.087 176.094 0.237 0.000 1.021 285 V CA -1.990 60.449 62.300 0.231 0.000 0.838 285 V CB 1.284 33.264 31.823 0.261 0.000 0.999 285 V HN 0.547 nan 8.190 nan 0.000 0.447 286 P HA 0.215 nan 4.420 nan 0.000 0.267 286 P C 0.628 177.891 177.300 -0.060 0.000 1.205 286 P CA 0.035 63.087 63.100 -0.080 0.000 0.765 286 P CB 0.594 32.232 31.700 -0.103 0.000 0.828 287 R N 2.447 122.901 120.500 -0.077 0.000 2.115 287 R HA -0.096 4.246 4.340 0.004 0.000 0.230 287 R C 1.086 177.163 176.300 -0.372 0.000 1.111 287 R CA 1.444 57.474 56.100 -0.118 0.000 0.976 287 R CB -0.261 30.052 30.300 0.021 0.000 0.870 287 R HN 0.607 nan 8.270 nan 0.000 0.445 288 D N -0.349 119.736 120.400 -0.525 0.000 2.358 288 D HA 0.112 4.755 4.640 0.004 0.000 0.224 288 D C 0.554 176.710 176.300 -0.240 0.000 1.123 288 D CA 0.416 54.097 54.000 -0.531 0.000 0.833 288 D CB 0.118 40.510 40.800 -0.679 0.000 0.946 288 D HN 0.202 nan 8.370 nan 0.000 0.505 289 G N -1.099 107.604 108.800 -0.161 0.000 2.746 289 G HA2 0.407 4.369 3.960 0.004 0.000 0.685 289 G HA3 0.407 4.369 3.960 0.004 0.000 0.685 289 G C 0.230 175.089 174.900 -0.068 0.000 1.350 289 G CA -0.273 44.772 45.100 -0.092 0.000 0.837 289 G HN 1.315 nan 8.290 nan 0.000 0.564 290 G N -0.741 108.034 108.800 -0.042 0.000 2.373 290 G HA2 0.426 4.389 3.960 0.004 0.000 0.634 290 G HA3 0.426 4.389 3.960 0.004 0.000 0.634 290 G C -0.226 174.669 174.900 -0.010 0.000 1.267 290 G CA 0.579 45.663 45.100 -0.026 0.000 1.008 290 G HN 1.581 nan 8.290 nan 0.000 0.497 291 E N -0.155 120.046 120.200 0.001 0.000 2.324 291 E HA 0.360 4.713 4.350 0.004 0.000 0.271 291 E C 0.638 177.253 176.600 0.026 0.000 1.028 291 E CA -0.384 56.020 56.400 0.007 0.000 0.890 291 E CB 0.237 29.941 29.700 0.006 0.000 1.004 291 E HN 0.381 nan 8.360 nan 0.000 0.431 292 I N 4.428 125.004 120.570 0.009 0.000 2.556 292 I HA 0.016 4.188 4.170 0.004 0.000 0.284 292 I C 0.350 176.462 176.117 -0.008 0.000 1.114 292 I CA 0.234 61.539 61.300 0.009 0.000 1.418 292 I CB 0.556 38.535 38.000 -0.035 0.000 1.394 292 I HN 0.310 nan 8.210 nan 0.000 0.552 293 K N 6.471 126.868 120.400 -0.004 0.000 2.265 293 K HA 0.406 4.729 4.320 0.004 0.000 0.267 293 K C -0.795 175.759 176.600 -0.077 0.000 0.994 293 K CA -0.473 55.791 56.287 -0.039 0.000 0.860 293 K CB 0.955 33.431 32.500 -0.040 0.000 1.099 293 K HN 0.401 nan 8.250 nan 0.000 0.448 294 R N 4.122 124.570 120.500 -0.086 0.000 2.295 294 R HA 0.467 4.809 4.340 0.004 0.000 0.324 294 R C -0.571 175.668 176.300 -0.101 0.000 0.968 294 R CA -0.570 55.466 56.100 -0.107 0.000 0.837 294 R CB 0.879 31.111 30.300 -0.113 0.000 1.133 294 R HN 0.471 nan 8.270 nan 0.000 0.450 295 I N 5.116 125.614 120.570 -0.120 0.000 2.410 295 I HA 0.300 4.472 4.170 0.004 0.000 0.286 295 I C -2.099 173.946 176.117 -0.119 0.000 1.009 295 I CA -2.491 58.741 61.300 -0.113 0.000 1.111 295 I CB 2.174 40.099 38.000 -0.124 0.000 1.262 295 I HN 0.334 nan 8.210 nan 0.000 0.443 296 P HA 0.170 nan 4.420 nan 0.000 0.271 296 P C -0.865 176.382 177.300 -0.087 0.000 1.218 296 P CA -0.148 62.902 63.100 -0.083 0.000 0.780 296 P CB 2.120 33.787 31.700 -0.056 0.000 0.901 297 V N 2.207 122.066 119.914 -0.092 0.000 3.000 297 V HA 0.166 4.289 4.120 0.004 0.000 0.300 297 V C -1.229 174.836 176.094 -0.048 0.000 1.251 297 V CA -0.739 61.518 62.300 -0.071 0.000 0.972 297 V CB 2.390 34.134 31.823 -0.131 0.000 1.065 297 V HN 0.377 nan 8.190 nan 0.000 0.431 298 Q N 3.384 123.176 119.800 -0.013 0.000 2.296 298 Q HA 0.577 4.920 4.340 0.004 0.000 0.262 298 Q C 0.456 176.447 176.000 -0.015 0.000 0.981 298 Q CA 0.574 56.372 55.803 -0.009 0.000 0.905 298 Q CB 1.765 30.499 28.738 -0.007 0.000 1.186 298 Q HN 0.960 nan 8.270 nan 0.000 0.399 299 A N 2.071 124.885 122.820 -0.010 0.000 1.971 299 A HA 0.577 4.899 4.320 0.004 0.000 0.200 299 A C 0.661 178.200 177.584 -0.075 0.000 1.658 299 A CA 0.759 52.782 52.037 -0.024 0.000 0.962 299 A CB 0.117 19.089 19.000 -0.047 0.000 1.053 299 A HN 0.908 nan 8.150 nan 0.000 0.533 300 G N -1.230 107.637 108.800 0.111 0.000 2.692 300 G HA2 0.073 4.035 3.960 0.004 0.000 0.686 300 G HA3 0.073 4.035 3.960 0.004 0.000 0.686 300 G C -0.455 174.500 174.900 0.091 0.000 1.243 300 G CA -0.285 44.939 45.100 0.207 0.000 0.782 300 G HN 1.016 nan 8.290 nan 0.000 0.625 301 F N 0.635 120.475 119.950 -0.183 0.000 2.506 301 F HA 0.497 5.026 4.527 0.004 0.000 0.351 301 F C 0.872 176.540 175.800 -0.219 0.000 1.136 301 F CA 0.391 58.063 58.000 -0.546 0.000 1.298 301 F CB 1.067 39.426 39.000 -1.067 0.000 1.145 301 F HN 0.389 nan 8.300 nan 0.000 0.593 302 V N 7.738 127.193 119.914 -0.764 0.000 2.447 302 V HA 0.157 4.279 4.120 0.004 0.000 0.292 302 V C -0.157 175.629 176.094 -0.513 0.000 1.021 302 V CA -0.396 61.679 62.300 -0.375 0.000 0.850 302 V CB 1.242 32.875 31.823 -0.316 0.000 1.005 302 V HN 0.792 nan 8.190 nan 0.000 0.426 303 F N 1.765 121.725 119.950 0.018 0.000 2.446 303 F HA 0.291 4.820 4.527 0.004 0.000 0.292 303 F C 1.057 176.700 175.800 -0.263 0.000 1.096 303 F CA 0.226 58.163 58.000 -0.104 0.000 1.438 303 F CB 0.271 39.099 39.000 -0.287 0.000 1.107 303 F HN 0.476 nan 8.300 nan 0.000 0.546 304 H N -0.924 118.178 119.070 0.053 0.000 2.689 304 H HA 0.320 4.879 4.556 0.004 0.000 0.346 304 H C -0.775 174.412 175.328 -0.235 0.000 1.037 304 H CA -0.873 55.124 56.048 -0.085 0.000 1.234 304 H CB 0.982 30.819 29.762 0.125 0.000 1.572 304 H HN -0.077 nan 8.280 nan 0.000 0.524 305 H N 1.475 120.646 119.070 0.169 0.000 2.467 305 H HA 0.257 4.816 4.556 0.004 0.000 0.331 305 H C 0.483 175.867 175.328 0.092 0.000 1.120 305 H CA -0.038 56.069 56.048 0.098 0.000 1.270 305 H CB 2.049 31.804 29.762 -0.011 0.000 1.466 305 H HN 0.849 nan 8.280 nan 0.000 0.504 306 A N 2.978 125.931 122.820 0.222 0.000 1.854 306 A HA -0.085 4.237 4.320 0.004 0.000 0.214 306 A C 0.842 178.449 177.584 0.038 0.000 1.192 306 A CA 1.461 53.594 52.037 0.161 0.000 0.611 306 A CB 0.028 19.161 19.000 0.222 0.000 0.832 306 A HN 0.706 nan 8.150 nan 0.000 0.442 307 N N -4.222 114.483 118.700 0.008 0.000 3.355 307 N HA 0.553 5.295 4.740 0.004 0.000 0.238 307 N C -1.578 173.897 175.510 -0.058 0.000 1.466 307 N CA 0.376 53.330 53.050 -0.161 0.000 0.882 307 N CB 0.916 39.045 38.487 -0.597 0.000 1.406 307 N HN 0.653 nan 8.380 nan 0.000 0.500 308 A N 0.153 122.927 122.820 -0.077 0.000 2.587 308 A HA 0.867 5.190 4.320 0.004 0.000 0.293 308 A C -1.727 175.912 177.584 0.092 0.000 1.087 308 A CA -0.492 51.502 52.037 -0.071 0.000 0.692 308 A CB 0.735 19.622 19.000 -0.189 0.000 1.291 308 A HN 0.876 nan 8.150 nan 0.000 0.407 309 F N -1.563 118.370 119.950 -0.027 0.000 2.773 309 F HA 0.767 5.297 4.527 0.004 0.000 0.314 309 F C -0.909 174.901 175.800 0.017 0.000 1.160 309 F CA -0.876 57.119 58.000 -0.008 0.000 0.920 309 F CB 0.949 39.963 39.000 0.023 0.000 1.323 309 F HN 0.517 nan 8.300 nan 0.000 0.457 310 E N 0.490 120.851 120.200 0.269 0.000 2.179 310 E HA 0.513 4.866 4.350 0.004 0.000 0.275 310 E C -1.491 175.265 176.600 0.260 0.000 0.945 310 E CA -0.846 55.662 56.400 0.179 0.000 0.792 310 E CB 2.271 32.097 29.700 0.211 0.000 1.125 310 E HN 0.623 nan 8.360 nan 0.000 0.397 311 E N 3.017 123.317 120.200 0.167 0.000 2.349 311 E HA 0.117 4.469 4.350 0.004 0.000 0.290 311 E C -1.125 175.530 176.600 0.092 0.000 0.901 311 E CA -0.539 55.965 56.400 0.173 0.000 0.800 311 E CB 0.464 30.339 29.700 0.291 0.000 1.303 311 E HN 0.498 nan 8.360 nan 0.000 0.397 312 N N 3.141 121.885 118.700 0.074 0.000 2.727 312 N HA -0.234 4.508 4.740 0.004 0.000 0.249 312 N C 0.535 176.064 175.510 0.033 0.000 1.048 312 N CA 1.619 54.696 53.050 0.046 0.000 0.714 312 N CB -1.194 37.316 38.487 0.038 0.000 0.959 312 N HN 1.025 nan 8.380 nan 0.000 0.544 313 G N -1.887 106.936 108.800 0.039 0.000 2.176 313 G HA2 -0.330 3.632 3.960 0.004 0.000 0.253 313 G HA3 -0.330 3.632 3.960 0.004 0.000 0.253 313 G C 0.012 174.915 174.900 0.005 0.000 0.979 313 G CA 0.787 45.903 45.100 0.026 0.000 0.641 313 G HN 0.394 nan 8.290 nan 0.000 0.530 314 K N -0.073 120.326 120.400 -0.002 0.000 2.156 314 K HA 0.759 5.081 4.320 0.004 0.000 0.250 314 K C 0.027 176.577 176.600 -0.083 0.000 0.955 314 K CA -0.900 55.358 56.287 -0.048 0.000 0.855 314 K CB 1.896 34.366 32.500 -0.051 0.000 1.101 314 K HN 0.221 nan 8.250 nan 0.000 0.434 315 I N 2.643 123.122 120.570 -0.152 0.000 2.378 315 I HA 0.272 4.444 4.170 0.004 0.000 0.291 315 I C -0.107 175.839 176.117 -0.286 0.000 0.992 315 I CA -1.134 60.034 61.300 -0.220 0.000 1.154 315 I CB 1.226 39.063 38.000 -0.272 0.000 1.315 315 I HN 0.468 nan 8.210 nan 0.000 0.448 316 I N 7.228 127.494 120.570 -0.506 0.000 2.354 316 I HA 0.589 4.761 4.170 0.004 0.000 0.292 316 I C -1.478 174.410 176.117 -0.383 0.000 0.989 316 I CA -0.433 60.554 61.300 -0.522 0.000 1.188 316 I CB 1.520 39.111 38.000 -0.681 0.000 1.342 316 I HN 0.470 nan 8.210 nan 0.000 0.457 317 L N 6.972 128.122 121.223 -0.121 0.000 2.325 317 L HA 0.638 4.981 4.340 0.004 0.000 0.281 317 L C -1.408 175.562 176.870 0.167 0.000 1.004 317 L CA 0.059 54.903 54.840 0.007 0.000 0.823 317 L CB 1.223 43.283 42.059 0.001 0.000 1.236 317 L HN 0.598 nan 8.230 nan 0.000 0.415 318 D N 3.623 124.128 120.400 0.176 0.000 2.280 318 D HA 0.582 5.225 4.640 0.004 0.000 0.236 318 D C -0.837 175.638 176.300 0.293 0.000 1.082 318 D CA 0.034 54.170 54.000 0.227 0.000 0.834 318 D CB 1.728 42.693 40.800 0.275 0.000 1.100 318 D HN 0.525 nan 8.370 nan 0.000 0.486 319 S N 1.342 117.235 115.700 0.322 0.000 2.546 319 S HA 0.463 4.935 4.470 0.004 0.000 0.274 319 S C -0.215 174.548 174.600 0.273 0.000 1.121 319 S CA -0.825 57.586 58.200 0.351 0.000 0.887 319 S CB 1.680 65.190 63.200 0.516 0.000 1.094 319 S HN 0.259 nan 8.310 nan 0.000 0.474 320 I N 2.191 122.890 120.570 0.215 0.000 2.337 320 I HA 0.269 4.441 4.170 0.004 0.000 0.291 320 I C -0.196 176.021 176.117 0.166 0.000 1.046 320 I CA -0.178 61.235 61.300 0.188 0.000 1.324 320 I CB -0.214 37.910 38.000 0.206 0.000 1.409 320 I HN 0.594 nan 8.210 nan 0.000 0.494 321 C N 6.649 126.038 119.300 0.148 0.000 2.435 321 C HA 0.570 5.033 4.460 0.004 0.000 0.333 321 C C -0.223 174.724 174.990 -0.072 0.000 1.202 321 C CA -0.857 58.216 59.018 0.092 0.000 1.830 321 C CB 1.022 28.743 27.740 -0.032 0.000 2.326 321 C HN 0.563 nan 8.230 nan 0.000 0.507 322 Y N 1.575 121.978 120.300 0.171 0.000 2.335 322 Y HA 0.296 4.848 4.550 0.003 0.000 0.338 322 Y C 1.554 177.567 175.900 0.188 0.000 0.977 322 Y CA -0.197 58.021 58.100 0.197 0.000 1.114 322 Y CB 0.721 39.307 38.460 0.209 0.000 1.182 322 Y HN 0.746 nan 8.280 nan 0.000 0.463 323 N N 1.513 120.397 118.700 0.306 0.000 2.309 323 N HA -0.125 4.618 4.740 0.004 0.000 0.182 323 N C -0.267 175.444 175.510 0.335 0.000 1.018 323 N CA 1.122 54.334 53.050 0.269 0.000 0.876 323 N CB 0.372 38.991 38.487 0.221 0.000 0.972 323 N HN 0.642 nan 8.380 nan 0.000 0.434 324 S N -0.791 115.121 115.700 0.353 0.000 2.596 324 S HA 0.578 5.051 4.470 0.004 0.000 0.270 324 S C -0.813 173.956 174.600 0.281 0.000 1.155 324 S CA -1.033 57.379 58.200 0.353 0.000 0.827 324 S CB 1.944 65.284 63.200 0.234 0.000 1.130 324 S HN 0.052 nan 8.310 nan 0.000 0.467 325 L N 1.448 122.805 121.223 0.225 0.000 2.334 325 L HA 0.663 5.005 4.340 0.004 0.000 0.270 325 L C -2.104 174.802 176.870 0.061 0.000 1.018 325 L CA -2.212 52.661 54.840 0.056 0.000 0.811 325 L CB 1.258 43.257 42.059 -0.100 0.000 1.271 325 L HN 0.583 nan 8.230 nan 0.000 0.443 326 P HA 0.148 nan 4.420 nan 0.000 0.280 326 P C -1.191 176.117 177.300 0.013 0.000 1.244 326 P CA -0.580 62.530 63.100 0.017 0.000 0.784 326 P CB 0.817 32.514 31.700 -0.005 0.000 0.913 327 Q N 0.965 120.776 119.800 0.018 0.000 2.361 327 Q HA 0.105 4.447 4.340 0.004 0.000 0.276 327 Q C 0.403 176.410 176.000 0.012 0.000 1.022 327 Q CA -0.108 55.702 55.803 0.011 0.000 0.898 327 Q CB 0.831 29.577 28.738 0.012 0.000 1.246 327 Q HN 0.459 nan 8.270 nan 0.000 0.410 328 V N 0.068 119.988 119.914 0.009 0.000 2.540 328 V HA 0.051 4.173 4.120 0.004 0.000 0.297 328 V C 0.178 176.287 176.094 0.025 0.000 1.024 328 V CA -0.246 62.067 62.300 0.021 0.000 1.105 328 V CB 0.745 32.578 31.823 0.018 0.000 0.938 328 V HN 0.713 nan 8.190 nan 0.000 0.482 329 D N 3.867 124.287 120.400 0.034 0.000 2.193 329 D HA 0.283 4.925 4.640 0.004 0.000 0.244 329 D C 0.970 177.294 176.300 0.041 0.000 1.064 329 D CA 0.284 54.304 54.000 0.033 0.000 0.845 329 D CB 2.439 43.257 40.800 0.031 0.000 1.148 329 D HN 0.831 nan 8.370 nan 0.000 0.464 330 T N 1.411 115.987 114.554 0.035 0.000 2.697 330 T HA -0.065 4.287 4.350 0.004 0.000 0.244 330 T C 0.522 175.248 174.700 0.044 0.000 1.090 330 T CA 0.255 62.379 62.100 0.040 0.000 1.255 330 T CB -0.364 68.523 68.868 0.031 0.000 0.931 330 T HN 0.289 nan 8.240 nan 0.000 0.406 331 D N 2.631 123.053 120.400 0.037 0.000 2.346 331 D HA 0.516 5.159 4.640 0.004 0.000 0.267 331 D C 0.394 176.713 176.300 0.032 0.000 1.320 331 D CA 1.032 55.053 54.000 0.034 0.000 0.951 331 D CB -0.011 40.805 40.800 0.028 0.000 1.079 331 D HN 0.931 nan 8.370 nan 0.000 0.509 332 G N 2.293 111.115 108.800 0.036 0.000 2.350 332 G HA2 0.251 4.214 3.960 0.004 0.000 0.274 332 G HA3 0.251 4.214 3.960 0.004 0.000 0.274 332 G C -1.032 173.896 174.900 0.047 0.000 1.621 332 G CA -0.961 44.157 45.100 0.030 0.000 0.935 332 G HN 0.378 nan 8.290 nan 0.000 0.694 333 D N 0.245 120.666 120.400 0.035 0.000 2.616 333 D HA 0.626 5.268 4.640 0.004 0.000 0.260 333 D C 1.639 177.969 176.300 0.050 0.000 1.158 333 D CA -0.722 53.325 54.000 0.079 0.000 1.085 333 D CB 0.233 41.090 40.800 0.095 0.000 1.222 333 D HN 0.682 nan 8.370 nan 0.000 0.626 334 F N -0.662 119.218 119.950 -0.118 0.000 2.293 334 F HA 0.121 4.651 4.527 0.004 0.000 0.300 334 F C 1.886 177.674 175.800 -0.019 0.000 1.086 334 F CA 0.270 58.183 58.000 -0.145 0.000 1.375 334 F CB -0.324 38.445 39.000 -0.385 0.000 1.045 334 F HN -0.001 nan 8.300 nan 0.000 0.516 335 R N 0.704 120.662 120.500 -0.904 0.000 2.211 335 R HA -0.094 4.248 4.340 0.004 0.000 0.240 335 R C 1.716 177.930 176.300 -0.144 0.000 1.144 335 R CA 1.307 57.026 56.100 -0.634 0.000 0.992 335 R CB -0.602 29.340 30.300 -0.597 0.000 0.869 335 R HN 0.316 nan 8.270 nan 0.000 0.462 336 S N -0.084 115.572 115.700 -0.074 0.000 2.593 336 S HA 0.024 4.497 4.470 0.004 0.000 0.217 336 S C 0.333 174.968 174.600 0.058 0.000 0.966 336 S CA 0.034 58.240 58.200 0.011 0.000 0.914 336 S CB 0.400 63.600 63.200 -0.000 0.000 0.776 336 S HN 0.229 nan 8.310 nan 0.000 0.523 337 T N 4.195 118.803 114.554 0.090 0.000 2.891 337 T HA -0.032 4.320 4.350 0.004 0.000 0.296 337 T C 0.205 174.916 174.700 0.018 0.000 1.025 337 T CA 0.338 62.436 62.100 -0.003 0.000 1.149 337 T CB -0.004 68.797 68.868 -0.111 0.000 1.007 337 T HN 0.134 nan 8.240 nan 0.000 0.528 338 N N 2.448 121.130 118.700 -0.030 0.000 2.706 338 N HA 0.194 4.937 4.740 0.004 0.000 0.240 338 N C 0.648 176.172 175.510 0.022 0.000 1.039 338 N CA -0.733 52.354 53.050 0.061 0.000 0.888 338 N CB -0.036 38.493 38.487 0.071 0.000 1.128 338 N HN 0.461 nan 8.380 nan 0.000 0.512 339 F N 0.812 120.760 119.950 -0.002 0.000 2.167 339 F HA -0.275 4.255 4.527 0.004 0.000 0.301 339 F C 1.677 177.503 175.800 0.045 0.000 1.066 339 F CA 1.283 59.272 58.000 -0.019 0.000 1.285 339 F CB 0.127 39.066 39.000 -0.102 0.000 1.032 339 F HN 0.393 nan 8.300 nan 0.000 0.495 340 D N -0.567 119.967 120.400 0.223 0.000 2.264 340 D HA -0.114 4.528 4.640 0.004 0.000 0.208 340 D C 1.486 177.848 176.300 0.104 0.000 0.966 340 D CA 0.857 54.948 54.000 0.153 0.000 0.864 340 D CB -0.392 40.486 40.800 0.130 0.000 0.933 340 D HN 0.303 nan 8.370 nan 0.000 0.499 341 N N -0.165 118.580 118.700 0.076 0.000 2.270 341 N HA 0.112 4.855 4.740 0.004 0.000 0.198 341 N C 0.013 175.553 175.510 0.049 0.000 1.117 341 N CA 0.091 53.174 53.050 0.054 0.000 0.845 341 N CB 1.066 39.573 38.487 0.034 0.000 0.980 341 N HN 0.214 nan 8.380 nan 0.000 0.486 342 L N 0.087 121.344 121.223 0.057 0.000 2.354 342 L HA 0.403 4.746 4.340 0.004 0.000 0.269 342 L C -0.261 176.695 176.870 0.143 0.000 1.005 342 L CA -1.000 53.883 54.840 0.072 0.000 0.819 342 L CB 1.835 43.893 42.059 -0.002 0.000 1.311 342 L HN -0.215 nan 8.230 nan 0.000 0.423 343 D N 2.588 123.106 120.400 0.196 0.000 2.302 343 D HA 0.271 4.914 4.640 0.004 0.000 0.248 343 D C -2.268 174.210 176.300 0.298 0.000 1.094 343 D CA -0.920 53.222 54.000 0.237 0.000 0.897 343 D CB 1.395 42.351 40.800 0.261 0.000 1.200 343 D HN 0.209 nan 8.370 nan 0.000 0.429 344 P HA 0.199 nan 4.420 nan 0.000 0.284 344 P C 0.053 177.273 177.300 -0.134 0.000 1.253 344 P CA -0.563 62.610 63.100 0.123 0.000 0.800 344 P CB 0.831 32.586 31.700 0.092 0.000 0.961 345 G N 2.517 111.094 108.800 -0.372 0.000 2.398 345 G HA2 0.242 4.204 3.960 0.004 0.000 0.246 345 G HA3 0.242 4.204 3.960 0.004 0.000 0.246 345 G C -0.559 174.205 174.900 -0.227 0.000 1.289 345 G CA -0.178 44.460 45.100 -0.771 0.000 0.869 345 G HN 0.518 nan 8.290 nan 0.000 0.543 346 Q N -0.036 119.693 119.800 -0.118 0.000 2.389 346 Q HA 0.388 4.731 4.340 0.004 0.000 0.277 346 Q C -1.203 174.861 176.000 0.107 0.000 1.082 346 Q CA -1.002 54.807 55.803 0.011 0.000 0.810 346 Q CB 2.858 31.628 28.738 0.053 0.000 1.374 346 Q HN 0.461 nan 8.270 nan 0.000 0.422 347 L N 2.094 123.313 121.223 -0.007 0.000 2.261 347 L HA 0.407 4.749 4.340 0.004 0.000 0.289 347 L C -1.742 175.066 176.870 -0.103 0.000 1.059 347 L CA 0.210 55.069 54.840 0.031 0.000 0.816 347 L CB 0.202 42.270 42.059 0.015 0.000 1.191 347 L HN 0.507 nan 8.230 nan 0.000 0.431 348 W N 4.897 126.130 121.300 -0.113 0.000 2.627 348 W HA 0.600 5.262 4.660 0.003 0.000 0.339 348 W C -0.115 176.220 176.519 -0.307 0.000 1.058 348 W CA -0.651 56.537 57.345 -0.263 0.000 1.223 348 W CB 1.138 30.341 29.460 -0.429 0.000 1.389 348 W HN 0.362 nan 8.180 nan 0.000 0.541 349 R N 2.370 122.799 120.500 -0.120 0.000 2.295 349 R HA 0.522 4.864 4.340 0.004 0.000 0.324 349 R C -1.560 174.584 176.300 -0.259 0.000 0.968 349 R CA -0.536 55.488 56.100 -0.127 0.000 0.837 349 R CB 0.434 30.695 30.300 -0.066 0.000 1.133 349 R HN 0.355 nan 8.270 nan 0.000 0.450 350 F N 2.273 122.250 119.950 0.045 0.000 2.404 350 F HA 0.304 4.833 4.527 0.004 0.000 0.354 350 F C 0.307 176.062 175.800 -0.075 0.000 1.122 350 F CA -0.367 57.628 58.000 -0.008 0.000 1.080 350 F CB 2.309 41.284 39.000 -0.042 0.000 1.131 350 F HN 0.340 nan 8.300 nan 0.000 0.471 351 T N 5.689 120.296 114.554 0.089 0.000 2.770 351 T HA 0.569 4.921 4.350 0.004 0.000 0.297 351 T C -0.129 174.570 174.700 -0.001 0.000 0.997 351 T CA -0.290 61.808 62.100 -0.004 0.000 0.949 351 T CB 0.117 68.976 68.868 -0.015 0.000 0.941 351 T HN 0.263 nan 8.240 nan 0.000 0.457 352 I N 3.038 123.574 120.570 -0.056 0.000 2.377 352 I HA 0.325 4.498 4.170 0.004 0.000 0.293 352 I C -0.001 176.060 176.117 -0.094 0.000 0.987 352 I CA -0.654 60.596 61.300 -0.083 0.000 1.185 352 I CB 1.476 39.389 38.000 -0.146 0.000 1.341 352 I HN 0.425 nan 8.210 nan 0.000 0.455 353 D N 8.621 128.975 120.400 -0.075 0.000 2.460 353 D HA 0.258 4.901 4.640 0.004 0.000 0.232 353 D C -1.776 174.478 176.300 -0.078 0.000 1.079 353 D CA -2.235 51.725 54.000 -0.065 0.000 0.864 353 D CB 1.847 42.623 40.800 -0.039 0.000 1.048 353 D HN 0.202 nan 8.370 nan 0.000 0.523 354 P HA -0.059 nan 4.420 nan 0.000 0.223 354 P C 0.957 178.228 177.300 -0.048 0.000 1.151 354 P CA 0.490 63.528 63.100 -0.104 0.000 0.787 354 P CB 0.480 32.093 31.700 -0.145 0.000 0.788 355 A N 0.695 123.498 122.820 -0.028 0.000 1.898 355 A HA 0.187 4.509 4.320 0.004 0.000 0.214 355 A C 2.398 179.970 177.584 -0.020 0.000 1.183 355 A CA 1.423 53.451 52.037 -0.015 0.000 0.622 355 A CB -1.309 17.687 19.000 -0.007 0.000 0.824 355 A HN 0.205 nan 8.150 nan 0.000 0.444 356 A N -1.114 121.691 122.820 -0.025 0.000 2.167 356 A HA 0.458 4.780 4.320 0.004 0.000 0.214 356 A C 1.397 178.962 177.584 -0.031 0.000 1.151 356 A CA 1.118 53.141 52.037 -0.024 0.000 0.735 356 A CB -0.990 17.997 19.000 -0.021 0.000 0.802 356 A HN 2.030 nan 8.150 nan 0.000 0.467 357 A N -1.058 121.736 122.820 -0.042 0.000 2.303 357 A HA -0.048 4.274 4.320 0.004 0.000 0.286 357 A C 0.343 177.898 177.584 -0.049 0.000 1.429 357 A CA 1.167 53.172 52.037 -0.052 0.000 0.738 357 A CB -2.255 16.717 19.000 -0.046 0.000 1.149 357 A HN 0.775 nan 8.150 nan 0.000 0.364 358 T N -0.602 113.922 114.554 -0.051 0.000 2.894 358 T HA 0.668 5.020 4.350 0.004 0.000 0.309 358 T C -0.796 173.883 174.700 -0.035 0.000 1.208 358 T CA 0.283 62.362 62.100 -0.036 0.000 1.016 358 T CB 1.943 70.796 68.868 -0.024 0.000 1.192 358 T HN 1.788 nan 8.240 nan 0.000 0.491 359 V N 2.649 122.556 119.914 -0.011 0.000 2.808 359 V HA 0.801 4.924 4.120 0.004 0.000 0.308 359 V C -1.466 174.666 176.094 0.063 0.000 1.099 359 V CA -0.525 61.788 62.300 0.022 0.000 0.920 359 V CB 1.957 33.785 31.823 0.009 0.000 1.014 359 V HN 0.969 nan 8.190 nan 0.000 0.425 360 E N 5.052 125.305 120.200 0.089 0.000 2.266 360 E HA 0.691 5.043 4.350 0.004 0.000 0.268 360 E C -1.353 175.317 176.600 0.116 0.000 0.879 360 E CA -0.853 55.599 56.400 0.087 0.000 0.762 360 E CB 2.216 31.942 29.700 0.044 0.000 1.199 360 E HN 0.825 nan 8.360 nan 0.000 0.422 361 K N 2.464 122.927 120.400 0.105 0.000 2.395 361 K HA 0.467 4.789 4.320 0.004 0.000 0.247 361 K C -1.047 175.624 176.600 0.118 0.000 0.973 361 K CA -0.990 55.329 56.287 0.054 0.000 0.828 361 K CB 2.189 34.666 32.500 -0.037 0.000 1.272 361 K HN 0.399 nan 8.250 nan 0.000 0.439 362 Q N 2.141 122.000 119.800 0.099 0.000 2.268 362 Q HA 0.247 4.589 4.340 0.004 0.000 0.266 362 Q C -1.770 174.074 176.000 -0.259 0.000 1.006 362 Q CA -1.015 54.772 55.803 -0.027 0.000 0.824 362 Q CB 1.775 30.470 28.738 -0.073 0.000 1.306 362 Q HN 0.702 nan 8.270 nan 0.000 0.424 363 L N 5.005 125.816 121.223 -0.685 0.000 2.418 363 L HA 0.126 4.468 4.340 0.004 0.000 0.274 363 L C 0.345 176.874 176.870 -0.567 0.000 1.135 363 L CA 0.800 54.952 54.840 -1.148 0.000 0.870 363 L CB 0.553 41.887 42.059 -1.208 0.000 1.154 363 L HN 0.920 nan 8.230 nan 0.000 0.462 364 M N 4.224 123.543 119.600 -0.469 0.000 2.718 364 M HA 0.209 4.692 4.480 0.004 0.000 0.259 364 M C -0.078 176.085 176.300 -0.229 0.000 1.240 364 M CA 0.588 55.728 55.300 -0.267 0.000 1.210 364 M CB 0.149 32.644 32.600 -0.174 0.000 1.281 364 M HN 0.334 nan 8.290 nan 0.000 0.515 365 V N 1.557 121.327 119.914 -0.242 0.000 2.447 365 V HA 0.198 4.321 4.120 0.004 0.000 0.292 365 V C 0.807 176.790 176.094 -0.185 0.000 1.021 365 V CA -0.322 61.881 62.300 -0.161 0.000 0.850 365 V CB 1.526 33.301 31.823 -0.081 0.000 1.005 365 V HN 0.399 nan 8.190 nan 0.000 0.426 366 S N 3.268 118.871 115.700 -0.162 0.000 2.478 366 S HA 0.063 4.535 4.470 0.004 0.000 0.222 366 S C 1.047 175.615 174.600 -0.055 0.000 1.008 366 S CA -0.092 58.032 58.200 -0.126 0.000 0.928 366 S CB 0.022 63.148 63.200 -0.122 0.000 0.781 366 S HN 0.702 nan 8.310 nan 0.000 0.518 367 R N 1.154 121.629 120.500 -0.043 0.000 2.638 367 R HA 0.022 4.365 4.340 0.004 0.000 0.268 367 R C -0.156 176.149 176.300 0.008 0.000 1.006 367 R CA -0.017 56.078 56.100 -0.008 0.000 1.088 367 R CB -0.193 30.102 30.300 -0.008 0.000 0.950 367 R HN 0.411 nan 8.270 nan 0.000 0.419 368 C N 6.796 126.116 119.300 0.032 0.000 2.601 368 C HA 0.218 4.681 4.460 0.004 0.000 0.405 368 C C 0.497 175.523 174.990 0.060 0.000 1.441 368 C CA -0.419 58.628 59.018 0.049 0.000 1.555 368 C CB -2.199 25.585 27.740 0.073 0.000 2.450 368 C HN 0.775 nan 8.230 nan 0.000 0.614 369 C N 6.115 125.451 119.300 0.061 0.000 3.241 369 C HA 0.973 5.435 4.460 0.004 0.000 0.312 369 C C -0.950 174.108 174.990 0.113 0.000 1.350 369 C CA -0.550 58.527 59.018 0.098 0.000 1.415 369 C CB 1.824 29.616 27.740 0.088 0.000 1.770 369 C HN 0.852 nan 8.230 nan 0.000 0.466 370 E N -0.802 119.494 120.200 0.161 0.000 2.442 370 E HA 0.470 4.822 4.350 0.004 0.000 0.278 370 E C -1.171 175.573 176.600 0.240 0.000 1.082 370 E CA -0.505 55.962 56.400 0.112 0.000 0.861 370 E CB 1.090 30.732 29.700 -0.096 0.000 1.462 370 E HN 0.902 nan 8.360 nan 0.000 0.458 371 F N -0.903 119.198 119.950 0.251 0.000 2.983 371 F HA -0.163 4.367 4.527 0.004 0.000 0.288 371 F C -2.088 173.825 175.800 0.188 0.000 0.980 371 F CA 0.379 58.484 58.000 0.176 0.000 0.965 371 F CB -1.669 37.435 39.000 0.174 0.000 0.967 371 F HN 0.037 nan 8.300 nan 0.000 0.800 372 P HA 0.431 nan 4.420 nan 0.000 0.275 372 P C -0.186 177.279 177.300 0.274 0.000 1.228 372 P CA 0.025 63.293 63.100 0.280 0.000 0.786 372 P CB 2.352 34.191 31.700 0.232 0.000 0.927 373 V N 3.220 123.314 119.914 0.299 0.000 2.971 373 V HA 0.471 4.593 4.120 0.004 0.000 0.309 373 V C -0.331 175.964 176.094 0.334 0.000 1.130 373 V CA -0.738 61.740 62.300 0.298 0.000 0.964 373 V CB 2.882 34.896 31.823 0.319 0.000 1.029 373 V HN 0.327 nan 8.190 nan 0.000 0.427 374 V N 2.448 122.500 119.914 0.229 0.000 3.114 374 V HA 0.465 4.587 4.120 0.004 0.000 0.308 374 V C -0.612 175.507 176.094 0.042 0.000 1.168 374 V CA -0.813 61.576 62.300 0.149 0.000 1.015 374 V CB 2.242 34.052 31.823 -0.023 0.000 1.050 374 V HN 0.958 nan 8.190 nan 0.000 0.433 375 H N 5.494 124.408 119.070 -0.259 0.000 3.094 375 H HA 0.068 4.627 4.556 0.004 0.000 0.320 375 H C -1.824 173.461 175.328 -0.071 0.000 1.000 375 H CA -0.800 55.006 56.048 -0.404 0.000 1.413 375 H CB 1.780 31.292 29.762 -0.417 0.000 1.405 375 H HN 0.313 nan 8.280 nan 0.000 0.586 376 P HA -0.134 nan 4.420 nan 0.000 0.218 376 P C 1.187 178.663 177.300 0.294 0.000 1.149 376 P CA 0.994 64.260 63.100 0.276 0.000 0.817 376 P CB 0.383 32.245 31.700 0.270 0.000 0.785 377 Q N -0.718 119.362 119.800 0.467 0.000 2.488 377 Q HA -0.051 4.292 4.340 0.004 0.000 0.211 377 Q C 1.316 177.298 176.000 -0.028 0.000 0.967 377 Q CA 0.988 56.859 55.803 0.114 0.000 0.926 377 Q CB -0.162 28.555 28.738 -0.035 0.000 0.992 377 Q HN 0.448 nan 8.270 nan 0.000 0.506 378 Q N -0.286 119.500 119.800 -0.024 0.000 2.179 378 Q HA 0.163 4.505 4.340 0.004 0.000 0.213 378 Q C -0.114 175.811 176.000 -0.124 0.000 0.833 378 Q CA -0.166 55.582 55.803 -0.092 0.000 0.990 378 Q CB 1.015 29.702 28.738 -0.085 0.000 1.132 378 Q HN 0.047 nan 8.270 nan 0.000 0.493 379 V N 1.187 121.056 119.914 -0.075 0.000 2.485 379 V HA 0.248 4.371 4.120 0.004 0.000 0.287 379 V C 1.382 177.411 176.094 -0.108 0.000 1.022 379 V CA 1.196 63.429 62.300 -0.112 0.000 1.067 379 V CB 0.370 32.154 31.823 -0.066 0.000 0.967 379 V HN 0.691 nan 8.190 nan 0.000 0.479 380 G N 4.400 113.129 108.800 -0.119 0.000 2.159 380 G HA2 -0.198 3.764 3.960 0.004 0.000 0.256 380 G HA3 -0.198 3.764 3.960 0.004 0.000 0.256 380 G C 0.229 175.137 174.900 0.013 0.000 0.977 380 G CA -0.100 44.966 45.100 -0.057 0.000 0.652 380 G HN 0.534 nan 8.290 nan 0.000 0.531 381 R N -0.174 120.311 120.500 -0.025 0.000 2.832 381 R HA 0.594 4.937 4.340 0.004 0.000 0.271 381 R C -2.728 173.440 176.300 -0.221 0.000 0.996 381 R CA -2.741 53.323 56.100 -0.059 0.000 0.977 381 R CB 0.264 30.503 30.300 -0.103 0.000 1.168 381 R HN -0.014 nan 8.270 nan 0.000 0.482 382 P HA -0.013 nan 4.420 nan 0.000 0.264 382 P C -1.138 175.860 177.300 -0.503 0.000 1.183 382 P CA 0.627 63.095 63.100 -1.053 0.000 0.763 382 P CB 0.043 31.387 31.700 -0.594 0.000 0.807 383 Y N 0.423 120.275 120.300 -0.747 0.000 2.624 383 Y HA 0.588 5.140 4.550 0.004 0.000 0.334 383 Y C 0.493 176.179 175.900 -0.357 0.000 1.155 383 Y CA -1.161 56.696 58.100 -0.405 0.000 1.046 383 Y CB 1.392 39.700 38.460 -0.254 0.000 1.316 383 Y HN 0.167 nan 8.280 nan 0.000 0.457 384 R N 0.250 120.449 120.500 -0.501 0.000 2.225 384 R HA 0.336 4.678 4.340 0.004 0.000 0.194 384 R C -1.097 174.697 176.300 -0.842 0.000 0.949 384 R CA 0.182 55.811 56.100 -0.784 0.000 1.088 384 R CB 0.424 30.170 30.300 -0.923 0.000 1.106 384 R HN 0.695 nan 8.270 nan 0.000 0.566 385 Y N -0.186 119.987 120.300 -0.212 0.000 2.393 385 Y HA 0.543 5.096 4.550 0.004 0.000 0.341 385 Y C -0.598 175.181 175.900 -0.202 0.000 0.988 385 Y CA -1.063 56.862 58.100 -0.292 0.000 1.078 385 Y CB 2.095 40.333 38.460 -0.370 0.000 1.203 385 Y HN -0.273 nan 8.280 nan 0.000 0.453 386 V N 4.250 124.083 119.914 -0.136 0.000 2.735 386 V HA 0.612 4.734 4.120 0.004 0.000 0.310 386 V C -1.821 174.111 176.094 -0.269 0.000 1.061 386 V CA -0.971 61.309 62.300 -0.033 0.000 0.913 386 V CB 1.526 33.462 31.823 0.189 0.000 1.005 386 V HN 0.674 nan 8.190 nan 0.000 0.428 387 Y N 5.738 126.158 120.300 0.200 0.000 2.393 387 Y HA 0.801 5.354 4.550 0.004 0.000 0.341 387 Y C 0.203 176.219 175.900 0.193 0.000 0.988 387 Y CA -0.714 57.495 58.100 0.181 0.000 1.078 387 Y CB 2.179 40.753 38.460 0.189 0.000 1.203 387 Y HN 0.482 nan 8.280 nan 0.000 0.453 388 M N 1.175 120.966 119.600 0.318 0.000 2.531 388 M HA 0.528 5.010 4.480 0.004 0.000 0.286 388 M C -0.023 176.444 176.300 0.279 0.000 1.232 388 M CA -0.862 54.611 55.300 0.289 0.000 0.877 388 M CB 2.567 35.301 32.600 0.223 0.000 1.726 388 M HN 0.864 nan 8.290 nan 0.000 0.463 389 G N 1.029 110.027 108.800 0.329 0.000 2.442 389 G HA2 0.660 4.622 3.960 0.004 0.000 0.249 389 G HA3 0.660 4.622 3.960 0.004 0.000 0.249 389 G C -1.038 174.010 174.900 0.247 0.000 1.263 389 G CA -0.168 45.118 45.100 0.310 0.000 0.846 389 G HN 0.844 nan 8.290 nan 0.000 0.555 390 A N 0.590 123.526 122.820 0.194 0.000 2.606 390 A HA 0.859 5.182 4.320 0.004 0.000 0.293 390 A C 0.094 177.736 177.584 0.096 0.000 1.082 390 A CA -0.081 52.035 52.037 0.132 0.000 0.685 390 A CB 0.998 20.059 19.000 0.102 0.000 1.284 390 A HN 2.065 nan 8.150 nan 0.000 0.408 391 A N 0.230 123.087 122.820 0.061 0.000 2.445 391 A HA 0.380 4.702 4.320 0.004 0.000 0.242 391 A C 1.092 178.695 177.584 0.031 0.000 1.075 391 A CA 0.568 52.623 52.037 0.031 0.000 0.777 391 A CB -0.260 18.759 19.000 0.031 0.000 1.013 391 A HN 1.193 nan 8.150 nan 0.000 0.493 392 H N 1.335 120.358 119.070 -0.078 0.000 2.357 392 H HA -0.079 4.479 4.556 0.004 0.000 0.301 392 H C -0.091 175.132 175.328 -0.174 0.000 1.082 392 H CA 1.458 57.413 56.048 -0.155 0.000 1.342 392 H CB -0.060 29.549 29.762 -0.256 0.000 1.389 392 H HN 0.736 nan 8.280 nan 0.000 0.511 393 H N 0.713 119.772 119.070 -0.019 0.000 2.525 393 H HA 0.011 4.570 4.556 0.004 0.000 0.339 393 H C 1.482 176.773 175.328 -0.063 0.000 1.109 393 H CA 0.580 56.589 56.048 -0.065 0.000 1.352 393 H CB 1.716 31.508 29.762 0.049 0.000 1.461 393 H HN 0.333 nan 8.280 nan 0.000 0.533 394 S N 0.973 116.710 115.700 0.062 0.000 2.595 394 S HA -0.107 4.365 4.470 0.004 0.000 0.235 394 S C 1.444 176.061 174.600 0.029 0.000 0.974 394 S CA 1.318 59.526 58.200 0.014 0.000 0.942 394 S CB 0.093 63.285 63.200 -0.014 0.000 0.766 394 S HN 0.626 nan 8.310 nan 0.000 0.536 395 T N -0.358 114.233 114.554 0.062 0.000 3.028 395 T HA 0.460 4.813 4.350 0.004 0.000 0.250 395 T C 0.911 175.640 174.700 0.049 0.000 0.979 395 T CA 0.503 62.625 62.100 0.036 0.000 1.004 395 T CB 0.044 68.917 68.868 0.009 0.000 1.120 395 T HN 0.535 nan 8.240 nan 0.000 0.482 396 G N 1.073 109.917 108.800 0.074 0.000 2.890 396 G HA2 0.479 4.441 3.960 0.004 0.000 0.189 396 G HA3 0.479 4.441 3.960 0.004 0.000 0.189 396 G C -0.790 174.173 174.900 0.105 0.000 1.342 396 G CA -0.436 44.715 45.100 0.085 0.000 1.026 396 G HN 0.314 nan 8.290 nan 0.000 0.579 397 N N -0.370 118.411 118.700 0.134 0.000 2.430 397 N HA 0.660 5.402 4.740 0.004 0.000 0.292 397 N C -0.408 175.190 175.510 0.147 0.000 1.051 397 N CA 0.211 53.361 53.050 0.167 0.000 0.917 397 N CB 1.569 40.186 38.487 0.217 0.000 1.164 397 N HN 0.813 nan 8.380 nan 0.000 0.484 398 A N 2.934 125.749 122.820 -0.008 0.000 2.586 398 A HA 0.632 4.955 4.320 0.004 0.000 0.290 398 A C -2.951 174.105 177.584 -0.880 0.000 1.086 398 A CA -1.012 50.685 52.037 -0.565 0.000 0.665 398 A CB 0.594 19.366 19.000 -0.382 0.000 1.279 398 A HN 0.542 nan 8.150 nan 0.000 0.423 399 P HA 0.408 nan 4.420 nan 0.000 0.272 399 P C -0.666 176.467 177.300 -0.280 0.000 1.223 399 P CA -0.117 62.435 63.100 -0.913 0.000 0.784 399 P CB 0.208 31.295 31.700 -1.021 0.000 0.923 400 L N 2.361 123.583 121.223 -0.002 0.000 2.462 400 L HA 0.069 4.411 4.340 0.004 0.000 0.272 400 L C 1.330 178.270 176.870 0.117 0.000 1.166 400 L CA 0.651 55.552 54.840 0.102 0.000 0.880 400 L CB -0.403 41.788 42.059 0.221 0.000 1.142 400 L HN 0.443 nan 8.230 nan 0.000 0.473 401 Q N 2.387 122.228 119.800 0.068 0.000 2.113 401 Q HA 0.407 4.750 4.340 0.004 0.000 0.225 401 Q C -0.262 175.857 176.000 0.200 0.000 0.786 401 Q CA -0.177 55.647 55.803 0.034 0.000 0.989 401 Q CB 1.766 30.418 28.738 -0.144 0.000 1.174 401 Q HN 0.822 nan 8.270 nan 0.000 0.470 402 A N 0.553 123.504 122.820 0.218 0.000 2.569 402 A HA 0.704 5.026 4.320 0.004 0.000 0.290 402 A C -1.478 176.263 177.584 0.260 0.000 1.136 402 A CA -0.576 51.615 52.037 0.258 0.000 0.710 402 A CB 1.359 20.428 19.000 0.116 0.000 1.303 402 A HN 0.090 nan 8.150 nan 0.000 0.413 403 I N 1.098 121.826 120.570 0.264 0.000 2.377 403 I HA 0.474 4.646 4.170 0.004 0.000 0.293 403 I C -0.845 175.370 176.117 0.163 0.000 0.987 403 I CA -0.478 60.960 61.300 0.231 0.000 1.185 403 I CB 1.067 39.225 38.000 0.263 0.000 1.341 403 I HN 0.562 nan 8.210 nan 0.000 0.455 404 L N 7.319 128.644 121.223 0.170 0.000 2.333 404 L HA 0.488 4.830 4.340 0.004 0.000 0.280 404 L C -0.361 176.600 176.870 0.152 0.000 1.004 404 L CA -0.271 54.644 54.840 0.124 0.000 0.820 404 L CB 1.182 43.298 42.059 0.094 0.000 1.247 404 L HN 0.588 nan 8.230 nan 0.000 0.416 405 K N 4.864 125.333 120.400 0.115 0.000 2.235 405 K HA 0.654 4.977 4.320 0.004 0.000 0.266 405 K C -1.772 174.822 176.600 -0.010 0.000 0.980 405 K CA -0.635 55.680 56.287 0.048 0.000 0.849 405 K CB 1.491 34.061 32.500 0.117 0.000 1.098 405 K HN 0.532 nan 8.250 nan 0.000 0.445 406 V N 3.636 123.516 119.914 -0.057 0.000 2.384 406 V HA 0.134 4.257 4.120 0.004 0.000 0.287 406 V C -0.461 175.615 176.094 -0.029 0.000 1.020 406 V CA -0.903 61.374 62.300 -0.039 0.000 0.850 406 V CB 1.419 33.214 31.823 -0.048 0.000 0.987 406 V HN 0.784 nan 8.190 nan 0.000 0.436 407 D N 4.221 124.616 120.400 -0.008 0.000 2.411 407 D HA 0.285 4.928 4.640 0.004 0.000 0.225 407 D C 0.803 176.994 176.300 -0.181 0.000 1.156 407 D CA -0.118 53.845 54.000 -0.062 0.000 0.874 407 D CB 1.376 42.196 40.800 0.034 0.000 1.034 407 D HN 0.451 nan 8.370 nan 0.000 0.502 408 L N 2.803 123.847 121.223 -0.298 0.000 2.291 408 L HA -0.024 4.318 4.340 0.004 0.000 0.214 408 L C 2.120 178.845 176.870 -0.241 0.000 1.120 408 L CA 0.646 55.320 54.840 -0.276 0.000 0.799 408 L CB 0.030 41.854 42.059 -0.391 0.000 0.925 408 L HN 0.402 nan 8.230 nan 0.000 0.446 409 E N -0.030 120.004 120.200 -0.277 0.000 2.016 409 E HA -0.147 4.206 4.350 0.004 0.000 0.190 409 E C 2.155 178.668 176.600 -0.144 0.000 0.985 409 E CA 1.569 57.843 56.400 -0.211 0.000 0.802 409 E CB -0.042 29.515 29.700 -0.239 0.000 0.762 409 E HN 0.446 nan 8.360 nan 0.000 0.448 410 S N -0.876 114.746 115.700 -0.130 0.000 2.593 410 S HA 0.186 4.658 4.470 0.004 0.000 0.217 410 S C 1.633 176.188 174.600 -0.075 0.000 0.966 410 S CA 0.468 58.618 58.200 -0.085 0.000 0.914 410 S CB 0.635 63.800 63.200 -0.060 0.000 0.776 410 S HN 0.436 nan 8.310 nan 0.000 0.523 411 G N 0.862 109.609 108.800 -0.089 0.000 2.245 411 G HA2 -0.286 3.676 3.960 0.004 0.000 0.264 411 G HA3 -0.286 3.676 3.960 0.004 0.000 0.264 411 G C 0.282 175.144 174.900 -0.062 0.000 0.985 411 G CA 0.447 45.500 45.100 -0.080 0.000 0.625 411 G HN 0.639 nan 8.290 nan 0.000 0.536 412 T N 2.335 116.862 114.554 -0.046 0.000 2.867 412 T HA 0.438 4.791 4.350 0.004 0.000 0.297 412 T C 0.337 175.026 174.700 -0.018 0.000 0.989 412 T CA 1.030 63.114 62.100 -0.025 0.000 1.159 412 T CB 0.640 69.505 68.868 -0.005 0.000 0.928 412 T HN 0.728 nan 8.240 nan 0.000 0.538 413 E N 1.407 121.594 120.200 -0.021 0.000 2.238 413 E HA 0.614 4.966 4.350 0.004 0.000 0.267 413 E C -0.711 175.883 176.600 -0.010 0.000 0.887 413 E CA -1.112 55.279 56.400 -0.014 0.000 0.769 413 E CB 1.524 31.211 29.700 -0.022 0.000 1.187 413 E HN 0.549 nan 8.360 nan 0.000 0.416 414 T N 0.503 115.058 114.554 0.002 0.000 2.887 414 T HA 0.651 5.003 4.350 0.004 0.000 0.288 414 T C -0.787 173.917 174.700 0.007 0.000 1.021 414 T CA -0.929 61.171 62.100 -0.001 0.000 1.000 414 T CB 1.495 70.365 68.868 0.004 0.000 1.034 414 T HN 0.404 nan 8.240 nan 0.000 0.467 415 L N 1.295 122.509 121.223 -0.014 0.000 2.431 415 L HA 0.836 5.179 4.340 0.004 0.000 0.266 415 L C -0.944 175.895 176.870 -0.051 0.000 0.978 415 L CA -0.786 54.041 54.840 -0.021 0.000 0.822 415 L CB 2.247 44.274 42.059 -0.053 0.000 1.310 415 L HN 0.856 nan 8.230 nan 0.000 0.409 416 R N 2.769 123.236 120.500 -0.055 0.000 2.371 416 R HA 0.639 4.981 4.340 0.004 0.000 0.312 416 R C -1.316 174.821 176.300 -0.272 0.000 0.980 416 R CA -0.128 55.868 56.100 -0.174 0.000 0.867 416 R CB 1.422 31.642 30.300 -0.135 0.000 1.163 416 R HN 0.658 nan 8.270 nan 0.000 0.492 417 S N 3.438 118.945 115.700 -0.321 0.000 2.578 417 S HA 0.473 4.945 4.470 0.004 0.000 0.283 417 S C -0.331 173.952 174.600 -0.529 0.000 1.195 417 S CA -0.547 57.523 58.200 -0.216 0.000 1.050 417 S CB 0.427 63.672 63.200 0.074 0.000 1.012 417 S HN 0.588 nan 8.310 nan 0.000 0.511 418 F N 1.972 121.901 119.950 -0.036 0.000 2.683 418 F HA 0.448 4.977 4.527 0.004 0.000 0.306 418 F C 1.135 176.827 175.800 -0.180 0.000 1.102 418 F CA -0.421 57.531 58.000 -0.081 0.000 1.244 418 F CB -0.087 38.881 39.000 -0.053 0.000 1.029 418 F HN 0.620 nan 8.300 nan 0.000 0.545 419 A N 1.851 124.588 122.820 -0.139 0.000 2.406 419 A HA 0.296 4.618 4.320 0.004 0.000 0.243 419 A C -1.005 176.374 177.584 -0.342 0.000 1.082 419 A CA -0.760 51.067 52.037 -0.351 0.000 0.786 419 A CB -0.183 18.438 19.000 -0.632 0.000 1.029 419 A HN 0.127 nan 8.150 nan 0.000 0.495 420 P HA -0.029 nan 4.420 nan 0.000 0.235 420 P C 0.493 177.536 177.300 -0.427 0.000 1.177 420 P CA 1.199 64.020 63.100 -0.465 0.000 0.785 420 P CB 0.118 31.506 31.700 -0.519 0.000 0.885 421 H N -0.795 118.211 119.070 -0.107 0.000 2.595 421 H HA 0.298 4.857 4.556 0.004 0.000 0.265 421 H C 1.218 176.519 175.328 -0.045 0.000 0.953 421 H CA 0.318 56.366 56.048 0.000 0.000 1.197 421 H CB 0.069 29.847 29.762 0.027 0.000 1.438 421 H HN 0.090 nan 8.280 nan 0.000 0.531 422 G N 0.194 108.940 108.800 -0.090 0.000 2.400 422 G HA2 0.459 4.422 3.960 0.004 0.000 0.301 422 G HA3 0.459 4.422 3.960 0.004 0.000 0.301 422 G C -1.145 173.564 174.900 -0.318 0.000 1.154 422 G CA -0.299 44.782 45.100 -0.031 0.000 0.852 422 G HN 0.015 nan 8.290 nan 0.000 0.511 423 F N 0.657 120.728 119.950 0.203 0.000 2.539 423 F HA 0.632 5.161 4.527 0.004 0.000 0.318 423 F C 0.566 176.475 175.800 0.181 0.000 1.135 423 F CA -0.681 57.473 58.000 0.258 0.000 0.915 423 F CB 2.331 41.618 39.000 0.478 0.000 1.176 423 F HN 0.698 nan 8.300 nan 0.000 0.440 424 A N 1.585 124.563 122.820 0.263 0.000 2.263 424 A HA 0.980 5.302 4.320 0.004 0.000 0.318 424 A C 0.127 177.826 177.584 0.192 0.000 1.111 424 A CA 0.068 52.197 52.037 0.152 0.000 0.901 424 A CB 0.877 19.963 19.000 0.143 0.000 1.280 424 A HN 0.948 nan 8.150 nan 0.000 0.503 425 G N -1.324 107.536 108.800 0.100 0.000 3.039 425 G HA2 0.460 4.422 3.960 0.004 0.000 0.202 425 G HA3 0.460 4.422 3.960 0.004 0.000 0.202 425 G C -0.970 173.853 174.900 -0.129 0.000 1.151 425 G CA -0.203 44.881 45.100 -0.028 0.000 0.836 425 G HN 0.773 nan 8.290 nan 0.000 0.598 426 E N 2.292 122.194 120.200 -0.497 0.000 2.129 426 E HA 0.307 4.659 4.350 0.004 0.000 0.283 426 E C -2.021 174.557 176.600 -0.037 0.000 1.080 426 E CA -1.683 54.548 56.400 -0.282 0.000 0.867 426 E CB 0.940 30.352 29.700 -0.480 0.000 1.056 426 E HN 0.104 nan 8.360 nan 0.000 0.404 427 P HA 0.110 nan 4.420 nan 0.000 0.272 427 P C -0.573 176.773 177.300 0.076 0.000 1.223 427 P CA -0.101 63.040 63.100 0.067 0.000 0.784 427 P CB 0.874 32.654 31.700 0.134 0.000 0.923 428 I N 2.410 122.988 120.570 0.013 0.000 2.498 428 I HA 0.293 4.465 4.170 0.004 0.000 0.290 428 I C -0.247 175.840 176.117 -0.050 0.000 1.032 428 I CA -0.858 60.471 61.300 0.048 0.000 1.073 428 I CB 1.280 39.321 38.000 0.069 0.000 1.251 428 I HN 0.308 nan 8.210 nan 0.000 0.426 429 F N 6.887 126.762 119.950 -0.125 0.000 2.411 429 F HA 0.470 4.999 4.527 0.004 0.000 0.355 429 F C -0.296 175.341 175.800 -0.271 0.000 1.117 429 F CA -0.322 57.530 58.000 -0.247 0.000 1.139 429 F CB 1.025 39.907 39.000 -0.197 0.000 1.120 429 F HN 0.110 nan 8.300 nan 0.000 0.493 430 V N 8.331 127.689 119.914 -0.925 0.000 2.334 430 V HA 0.328 4.450 4.120 0.004 0.000 0.281 430 V C -2.208 173.457 176.094 -0.715 0.000 1.016 430 V CA -2.064 59.739 62.300 -0.829 0.000 0.832 430 V CB 1.155 32.297 31.823 -1.136 0.000 0.999 430 V HN 0.628 nan 8.190 nan 0.000 0.439 431 P HA 0.146 nan 4.420 nan 0.000 0.268 431 P C -0.348 176.879 177.300 -0.122 0.000 1.204 431 P CA -0.325 62.714 63.100 -0.102 0.000 0.768 431 P CB 0.474 32.233 31.700 0.099 0.000 0.842 432 R N 5.072 125.365 120.500 -0.346 0.000 2.296 432 R HA 0.196 4.539 4.340 0.004 0.000 0.323 432 R C -2.142 174.146 176.300 -0.020 0.000 1.067 432 R CA -1.714 54.165 56.100 -0.368 0.000 0.946 432 R CB -0.395 29.509 30.300 -0.660 0.000 0.991 432 R HN 0.345 nan 8.270 nan 0.000 0.448 433 P HA -0.065 nan 4.420 nan 0.000 0.255 433 P C 0.213 177.560 177.300 0.079 0.000 1.161 433 P CA 1.420 64.594 63.100 0.125 0.000 0.768 433 P CB 0.429 32.222 31.700 0.155 0.000 0.746 434 G N 2.462 111.308 108.800 0.076 0.000 2.143 434 G HA2 -0.157 3.805 3.960 0.004 0.000 0.249 434 G HA3 -0.157 3.805 3.960 0.004 0.000 0.249 434 G C 0.580 175.502 174.900 0.036 0.000 0.981 434 G CA -0.323 44.810 45.100 0.055 0.000 0.665 434 G HN 0.869 nan 8.290 nan 0.000 0.528 435 G N -1.000 107.820 108.800 0.034 0.000 2.467 435 G HA2 0.597 4.559 3.960 0.004 0.000 0.257 435 G HA3 0.597 4.559 3.960 0.004 0.000 0.257 435 G C 1.216 176.143 174.900 0.045 0.000 1.227 435 G CA 0.589 45.699 45.100 0.018 0.000 0.835 435 G HN 1.263 nan 8.290 nan 0.000 0.556 436 V N 0.174 120.105 119.914 0.029 0.000 2.627 436 V HA 0.505 4.627 4.120 0.004 0.000 0.239 436 V C 1.704 177.818 176.094 0.034 0.000 1.077 436 V CA 0.929 63.245 62.300 0.027 0.000 1.103 436 V CB -1.262 30.569 31.823 0.014 0.000 0.802 436 V HN 0.942 nan 8.190 nan 0.000 0.482 437 A N 0.719 123.565 122.820 0.043 0.000 2.507 437 A HA 0.112 4.434 4.320 0.004 0.000 0.235 437 A C 1.412 179.069 177.584 0.121 0.000 1.070 437 A CA 0.656 52.737 52.037 0.073 0.000 0.768 437 A CB -0.008 19.032 19.000 0.067 0.000 1.011 437 A HN 0.617 nan 8.150 nan 0.000 0.502 438 E N 0.170 120.467 120.200 0.162 0.000 2.204 438 E HA -0.200 4.153 4.350 0.004 0.000 0.195 438 E C 0.244 177.031 176.600 0.310 0.000 0.990 438 E CA 1.431 57.945 56.400 0.190 0.000 0.821 438 E CB 0.044 29.863 29.700 0.199 0.000 0.750 438 E HN 0.804 nan 8.360 nan 0.000 0.477 439 D N -0.036 120.507 120.400 0.238 0.000 2.427 439 D HA -0.026 4.617 4.640 0.004 0.000 0.224 439 D C -0.372 176.031 176.300 0.172 0.000 1.157 439 D CA -0.224 53.888 54.000 0.188 0.000 0.828 439 D CB -0.092 40.520 40.800 -0.313 0.000 0.974 439 D HN -0.089 nan 8.370 nan 0.000 0.498 440 D N 0.615 121.118 120.400 0.171 0.000 2.422 440 D HA 0.472 5.114 4.640 0.004 0.000 0.227 440 D C 0.351 176.528 176.300 -0.205 0.000 1.190 440 D CA 0.148 54.121 54.000 -0.044 0.000 0.905 440 D CB 0.187 40.967 40.800 -0.033 0.000 1.034 440 D HN 0.337 nan 8.370 nan 0.000 0.507 441 G N 2.298 110.752 108.800 -0.577 0.000 2.325 441 G HA2 0.202 4.164 3.960 0.004 0.000 0.295 441 G HA3 0.202 4.164 3.960 0.004 0.000 0.295 441 G C -1.691 172.471 174.900 -1.231 0.000 1.274 441 G CA -0.869 43.544 45.100 -1.146 0.000 0.857 441 G HN 0.173 nan 8.290 nan 0.000 0.499 442 W N 0.248 121.031 121.300 -0.862 0.000 2.736 442 W HA 0.626 5.288 4.660 0.004 0.000 0.335 442 W C -0.649 175.404 176.519 -0.777 0.000 1.059 442 W CA -0.797 56.140 57.345 -0.680 0.000 1.226 442 W CB 1.884 30.969 29.460 -0.625 0.000 1.416 442 W HN 0.293 nan 8.180 nan 0.000 0.505 443 L N 4.213 125.240 121.223 -0.326 0.000 2.257 443 L HA 0.364 4.706 4.340 0.004 0.000 0.290 443 L C -0.154 176.580 176.870 -0.227 0.000 1.044 443 L CA -0.680 53.979 54.840 -0.302 0.000 0.810 443 L CB 0.678 42.606 42.059 -0.218 0.000 1.193 443 L HN 0.165 nan 8.230 nan 0.000 0.425 444 L N 4.145 125.209 121.223 -0.265 0.000 2.255 444 L HA 0.359 4.702 4.340 0.004 0.000 0.289 444 L C -0.739 176.027 176.870 -0.174 0.000 1.046 444 L CA -0.349 54.333 54.840 -0.263 0.000 0.816 444 L CB 0.920 42.773 42.059 -0.344 0.000 1.197 444 L HN 0.618 nan 8.230 nan 0.000 0.427 445 C N 4.500 123.703 119.300 -0.163 0.000 2.322 445 C HA 0.437 4.899 4.460 0.004 0.000 0.324 445 C C 0.083 174.962 174.990 -0.186 0.000 1.249 445 C CA -0.845 58.092 59.018 -0.134 0.000 1.453 445 C CB 1.173 28.862 27.740 -0.085 0.000 2.145 445 C HN 0.562 nan 8.230 nan 0.000 0.466 446 L N 5.847 126.985 121.223 -0.142 0.000 2.260 446 L HA 0.580 4.922 4.340 0.004 0.000 0.289 446 L C -0.548 176.256 176.870 -0.110 0.000 1.057 446 L CA 0.353 55.124 54.840 -0.115 0.000 0.811 446 L CB -0.041 42.008 42.059 -0.018 0.000 1.184 446 L HN 0.479 nan 8.230 nan 0.000 0.429 447 I N 5.671 126.139 120.570 -0.170 0.000 2.404 447 I HA 0.173 4.345 4.170 0.004 0.000 0.293 447 I C -0.656 175.467 176.117 0.010 0.000 0.992 447 I CA -0.681 60.513 61.300 -0.177 0.000 1.149 447 I CB 1.206 38.881 38.000 -0.541 0.000 1.315 447 I HN 0.539 nan 8.210 nan 0.000 0.446 448 Y N 7.107 127.453 120.300 0.076 0.000 2.365 448 Y HA 0.289 4.842 4.550 0.004 0.000 0.340 448 Y C -0.101 175.932 175.900 0.222 0.000 1.016 448 Y CA -0.428 57.744 58.100 0.120 0.000 1.196 448 Y CB 0.618 39.160 38.460 0.135 0.000 1.167 448 Y HN 0.329 nan 8.280 nan 0.000 0.509 449 K N 6.106 126.156 120.400 -0.584 0.000 2.263 449 K HA 0.412 4.734 4.320 0.004 0.000 0.272 449 K C 0.440 176.575 176.600 -0.776 0.000 1.033 449 K CA 0.125 56.143 56.287 -0.449 0.000 0.884 449 K CB 1.569 33.946 32.500 -0.205 0.000 1.107 449 K HN 0.856 nan 8.250 nan 0.000 0.460 450 A N 2.846 125.451 122.820 -0.357 0.000 2.066 450 A HA -0.160 4.162 4.320 0.004 0.000 0.218 450 A C 1.442 179.014 177.584 -0.021 0.000 1.157 450 A CA 1.479 53.484 52.037 -0.053 0.000 0.670 450 A CB -0.161 19.112 19.000 0.454 0.000 0.804 450 A HN 0.741 nan 8.150 nan 0.000 0.453 451 D N 0.487 120.803 120.400 -0.140 0.000 2.162 451 D HA -0.088 4.554 4.640 0.004 0.000 0.203 451 D C 1.492 177.720 176.300 -0.121 0.000 0.967 451 D CA 1.044 54.900 54.000 -0.241 0.000 0.840 451 D CB -0.620 39.855 40.800 -0.541 0.000 0.972 451 D HN 0.467 nan 8.370 nan 0.000 0.482 452 L N -1.124 120.035 121.223 -0.105 0.000 2.554 452 L HA 0.182 4.525 4.340 0.004 0.000 0.225 452 L C 0.765 177.654 176.870 0.032 0.000 1.104 452 L CA -0.046 54.764 54.840 -0.051 0.000 0.866 452 L CB -0.868 41.146 42.059 -0.075 0.000 1.047 452 L HN 0.181 nan 8.230 nan 0.000 0.468 453 H N 1.640 120.643 119.070 -0.111 0.000 2.692 453 H HA -0.154 4.404 4.556 0.004 0.000 0.316 453 H C -0.417 174.952 175.328 0.069 0.000 1.176 453 H CA 0.094 56.143 56.048 0.001 0.000 1.142 453 H CB -0.437 29.337 29.762 0.020 0.000 1.475 453 H HN 0.412 nan 8.280 nan 0.000 0.423 454 R N 0.446 120.868 120.500 -0.131 0.000 2.740 454 R HA 0.470 4.812 4.340 0.004 0.000 0.273 454 R C -0.715 175.525 176.300 -0.100 0.000 0.998 454 R CA -0.666 55.359 56.100 -0.125 0.000 0.900 454 R CB 2.307 32.516 30.300 -0.152 0.000 1.223 454 R HN 0.061 nan 8.270 nan 0.000 0.466 455 S N 1.168 116.807 115.700 -0.101 0.000 2.638 455 S HA 0.414 4.886 4.470 0.004 0.000 0.298 455 S C -0.656 173.846 174.600 -0.163 0.000 1.111 455 S CA -0.881 57.277 58.200 -0.071 0.000 1.027 455 S CB 1.765 64.946 63.200 -0.032 0.000 1.064 455 S HN 0.602 nan 8.310 nan 0.000 0.525 456 E N 0.526 120.650 120.200 -0.127 0.000 2.366 456 E HA 0.526 4.879 4.350 0.004 0.000 0.278 456 E C -1.746 174.761 176.600 -0.154 0.000 0.923 456 E CA -0.964 55.355 56.400 -0.135 0.000 0.761 456 E CB 1.193 30.820 29.700 -0.121 0.000 1.231 456 E HN 0.338 nan 8.360 nan 0.000 0.443 457 L N 2.791 123.902 121.223 -0.186 0.000 2.259 457 L HA 0.293 4.635 4.340 0.004 0.000 0.288 457 L C -1.240 175.506 176.870 -0.208 0.000 1.051 457 L CA -0.546 54.116 54.840 -0.296 0.000 0.824 457 L CB 1.278 42.945 42.059 -0.652 0.000 1.206 457 L HN 0.504 nan 8.230 nan 0.000 0.429 458 V N 6.796 126.602 119.914 -0.179 0.000 2.406 458 V HA 0.329 4.452 4.120 0.004 0.000 0.272 458 V C 0.395 176.423 176.094 -0.111 0.000 1.043 458 V CA -0.347 61.896 62.300 -0.095 0.000 0.915 458 V CB 1.083 32.896 31.823 -0.016 0.000 0.988 458 V HN 0.531 nan 8.190 nan 0.000 0.466 459 I N 6.569 127.074 120.570 -0.109 0.000 2.307 459 I HA 0.391 4.563 4.170 0.004 0.000 0.289 459 I C -0.359 175.725 176.117 -0.055 0.000 1.021 459 I CA -0.125 61.086 61.300 -0.149 0.000 1.224 459 I CB 0.893 38.745 38.000 -0.246 0.000 1.376 459 I HN 0.386 nan 8.210 nan 0.000 0.470 460 L N 4.846 126.049 121.223 -0.033 0.000 2.331 460 L HA 0.409 4.751 4.340 0.004 0.000 0.275 460 L C 0.152 177.025 176.870 0.006 0.000 1.022 460 L CA -0.882 53.960 54.840 0.003 0.000 0.812 460 L CB 1.351 43.418 42.059 0.013 0.000 1.257 460 L HN 0.454 nan 8.230 nan 0.000 0.435 461 D N 1.510 121.913 120.400 0.004 0.000 2.363 461 D HA 0.106 4.748 4.640 0.004 0.000 0.263 461 D C 0.853 177.086 176.300 -0.112 0.000 1.258 461 D CA 0.213 54.170 54.000 -0.072 0.000 0.907 461 D CB 1.730 42.499 40.800 -0.052 0.000 1.107 461 D HN 0.634 nan 8.370 nan 0.000 0.495 462 A N 4.418 127.114 122.820 -0.206 0.000 1.978 462 A HA -0.234 4.089 4.320 0.004 0.000 0.220 462 A C 1.918 179.479 177.584 -0.039 0.000 1.170 462 A CA 1.333 53.292 52.037 -0.130 0.000 0.636 462 A CB -0.310 18.594 19.000 -0.160 0.000 0.810 462 A HN 0.737 nan 8.150 nan 0.000 0.448 463 Q N -1.455 118.283 119.800 -0.104 0.000 2.224 463 Q HA -0.091 4.251 4.340 0.004 0.000 0.203 463 Q C -0.276 175.683 176.000 -0.069 0.000 0.970 463 Q CA 1.111 56.854 55.803 -0.101 0.000 0.865 463 Q CB 0.128 28.804 28.738 -0.102 0.000 0.922 463 Q HN 0.571 nan 8.270 nan 0.000 0.445 464 D N -0.518 119.853 120.400 -0.049 0.000 2.337 464 D HA 0.092 4.734 4.640 0.004 0.000 0.238 464 D C 0.280 176.570 176.300 -0.016 0.000 1.331 464 D CA -0.202 53.781 54.000 -0.029 0.000 0.967 464 D CB 0.473 41.255 40.800 -0.031 0.000 1.382 464 D HN 0.146 nan 8.370 nan 0.000 0.549 465 I N 0.314 120.886 120.570 0.003 0.000 3.111 465 I HA 0.032 4.204 4.170 0.004 0.000 0.272 465 I C 1.543 177.651 176.117 -0.014 0.000 1.268 465 I CA 0.950 62.258 61.300 0.013 0.000 1.467 465 I CB -0.150 37.886 38.000 0.060 0.000 1.087 465 I HN 0.207 nan 8.210 nan 0.000 0.467 466 T N -0.707 113.831 114.554 -0.027 0.000 3.035 466 T HA 0.378 4.731 4.350 0.004 0.000 0.259 466 T C 1.220 175.893 174.700 -0.046 0.000 1.078 466 T CA 0.279 62.349 62.100 -0.049 0.000 1.132 466 T CB -0.396 68.445 68.868 -0.046 0.000 0.900 466 T HN 0.407 nan 8.240 nan 0.000 0.480 467 A N 3.279 126.080 122.820 -0.031 0.000 2.583 467 A HA 0.410 4.732 4.320 0.004 0.000 0.231 467 A C -1.948 175.622 177.584 -0.023 0.000 1.065 467 A CA -0.883 51.140 52.037 -0.024 0.000 0.760 467 A CB -0.713 18.276 19.000 -0.018 0.000 1.001 467 A HN 0.358 nan 8.150 nan 0.000 0.509 468 P HA 0.200 nan 4.420 nan 0.000 0.264 468 P C -0.014 177.286 177.300 -0.000 0.000 1.179 468 P CA 0.789 63.882 63.100 -0.012 0.000 0.763 468 P CB 0.324 32.020 31.700 -0.008 0.000 0.806 469 A N 3.402 126.228 122.820 0.010 0.000 2.531 469 A HA 0.021 4.344 4.320 0.004 0.000 0.236 469 A C 1.549 179.137 177.584 0.007 0.000 1.062 469 A CA -0.065 51.983 52.037 0.018 0.000 0.760 469 A CB -0.429 18.593 19.000 0.035 0.000 0.995 469 A HN 0.474 nan 8.150 nan 0.000 0.501 470 I N 0.839 121.412 120.570 0.004 0.000 2.252 470 I HA -0.016 4.156 4.170 0.004 0.000 0.245 470 I C 1.367 177.466 176.117 -0.030 0.000 1.102 470 I CA 2.014 63.312 61.300 -0.003 0.000 1.385 470 I CB -1.881 36.126 38.000 0.012 0.000 1.064 470 I HN 0.719 nan 8.210 nan 0.000 0.414 471 A N -0.536 122.256 122.820 -0.047 0.000 2.606 471 A HA 0.713 5.035 4.320 0.004 0.000 0.293 471 A C -0.668 176.893 177.584 -0.037 0.000 1.082 471 A CA -0.336 51.676 52.037 -0.042 0.000 0.685 471 A CB 1.298 20.262 19.000 -0.060 0.000 1.284 471 A HN 0.057 nan 8.150 nan 0.000 0.408 472 T N 1.898 116.438 114.554 -0.023 0.000 2.965 472 T HA 0.470 4.822 4.350 0.004 0.000 0.306 472 T C -1.219 173.466 174.700 -0.025 0.000 0.991 472 T CA -0.252 61.831 62.100 -0.029 0.000 1.001 472 T CB 0.528 69.391 68.868 -0.009 0.000 0.984 472 T HN 0.380 nan 8.240 nan 0.000 0.446 473 L N 4.025 125.225 121.223 -0.040 0.000 2.268 473 L HA 0.378 4.720 4.340 0.004 0.000 0.289 473 L C 0.583 177.432 176.870 -0.036 0.000 1.064 473 L CA -0.084 54.751 54.840 -0.008 0.000 0.824 473 L CB 0.072 42.143 42.059 0.021 0.000 1.202 473 L HN 0.407 nan 8.230 nan 0.000 0.433 474 K N 5.128 125.505 120.400 -0.038 0.000 2.263 474 K HA 0.443 4.765 4.320 0.004 0.000 0.282 474 K C -0.477 176.046 176.600 -0.128 0.000 1.089 474 K CA -0.451 55.786 56.287 -0.084 0.000 0.907 474 K CB 1.006 33.467 32.500 -0.065 0.000 1.148 474 K HN 0.445 nan 8.250 nan 0.000 0.470 475 L N 2.866 123.942 121.223 -0.245 0.000 2.436 475 L HA 0.134 4.477 4.340 0.004 0.000 0.265 475 L C 1.449 178.053 176.870 -0.444 0.000 1.168 475 L CA -0.191 54.385 54.840 -0.439 0.000 0.815 475 L CB 0.488 42.031 42.059 -0.860 0.000 1.109 475 L HN 0.556 nan 8.230 nan 0.000 0.462 476 K N 0.535 120.641 120.400 -0.491 0.000 2.439 476 K HA -0.032 4.290 4.320 0.004 0.000 0.197 476 K C 0.132 176.532 176.600 -0.333 0.000 1.041 476 K CA 0.674 56.733 56.287 -0.379 0.000 0.970 476 K CB -0.063 32.155 32.500 -0.470 0.000 0.773 476 K HN 0.578 nan 8.250 nan 0.000 0.479 477 H N -2.263 116.521 119.070 -0.477 0.000 2.942 477 H HA 0.181 4.739 4.556 0.004 0.000 0.316 477 H C -0.967 174.216 175.328 -0.243 0.000 1.323 477 H CA -1.026 54.810 56.048 -0.353 0.000 1.144 477 H CB 0.495 29.908 29.762 -0.583 0.000 1.866 477 H HN 0.085 nan 8.280 nan 0.000 0.545 478 H N -0.191 118.764 119.070 -0.192 0.000 2.482 478 H HA 0.632 5.190 4.556 0.004 0.000 0.344 478 H C -0.706 174.614 175.328 -0.013 0.000 1.151 478 H CA -0.770 55.178 56.048 -0.167 0.000 1.300 478 H CB 1.202 30.805 29.762 -0.264 0.000 1.494 478 H HN 0.419 nan 8.280 nan 0.000 0.542 479 I N 3.903 124.329 120.570 -0.240 0.000 2.354 479 I HA 0.259 4.431 4.170 0.004 0.000 0.292 479 I C -2.238 173.648 176.117 -0.385 0.000 0.989 479 I CA -2.543 58.593 61.300 -0.273 0.000 1.188 479 I CB 1.708 39.679 38.000 -0.048 0.000 1.342 479 I HN 0.544 nan 8.210 nan 0.000 0.457 480 P HA -0.041 nan 4.420 nan 0.000 0.267 480 P C -1.001 176.148 177.300 -0.252 0.000 1.200 480 P CA -0.118 62.793 63.100 -0.314 0.000 0.772 480 P CB 0.118 31.772 31.700 -0.076 0.000 0.855 481 Y N 2.220 122.364 120.300 -0.260 0.000 2.863 481 Y HA -0.042 4.511 4.550 0.004 0.000 0.359 481 Y C -1.447 174.441 175.900 -0.021 0.000 1.312 481 Y CA -0.605 57.377 58.100 -0.197 0.000 1.650 481 Y CB -1.630 36.581 38.460 -0.416 0.000 1.201 481 Y HN 0.371 nan 8.280 nan 0.000 0.531 482 P HA 0.261 nan 4.420 nan 0.000 0.277 482 P C 0.067 177.412 177.300 0.076 0.000 1.271 482 P CA -0.424 62.727 63.100 0.085 0.000 0.795 482 P CB 1.329 33.047 31.700 0.030 0.000 1.101 483 L N -0.561 120.690 121.223 0.047 0.000 2.600 483 L HA 0.278 4.621 4.340 0.004 0.000 0.179 483 L C 1.033 177.758 176.870 -0.242 0.000 1.609 483 L CA -0.454 54.362 54.840 -0.041 0.000 3.107 483 L CB -0.432 41.685 42.059 0.096 0.000 2.940 483 L HN 0.338 nan 8.230 nan 0.000 0.916 484 H N -0.615 118.526 119.070 0.119 0.000 2.483 484 H HA 0.530 5.089 4.556 0.004 0.000 0.338 484 H C -0.405 174.973 175.328 0.082 0.000 1.152 484 H CA -0.035 56.063 56.048 0.083 0.000 1.264 484 H CB 1.510 31.333 29.762 0.102 0.000 1.510 484 H HN 0.511 nan 8.280 nan 0.000 0.530 485 G N -0.244 108.696 108.800 0.234 0.000 2.975 485 G HA2 0.521 4.484 3.960 0.004 0.000 0.291 485 G HA3 0.521 4.484 3.960 0.004 0.000 0.291 485 G C -1.143 173.916 174.900 0.265 0.000 1.334 485 G CA -0.461 44.780 45.100 0.235 0.000 0.843 485 G HN 0.710 nan 8.290 nan 0.000 0.548 486 S N -1.719 114.172 115.700 0.319 0.000 2.588 486 S HA 0.573 5.045 4.470 0.004 0.000 0.269 486 S C -1.684 173.179 174.600 0.439 0.000 1.157 486 S CA -0.804 57.607 58.200 0.351 0.000 0.824 486 S CB 1.782 65.179 63.200 0.328 0.000 1.126 486 S HN 1.017 nan 8.310 nan 0.000 0.464 487 W N 1.920 123.342 121.300 0.204 0.000 2.349 487 W HA 0.638 5.300 4.660 0.004 0.000 0.309 487 W C -0.805 175.839 176.519 0.208 0.000 1.083 487 W CA -0.710 56.731 57.345 0.160 0.000 1.224 487 W CB 1.511 31.036 29.460 0.109 0.000 1.256 487 W HN 0.994 nan 8.180 nan 0.000 0.461 488 A N 6.049 128.604 122.820 -0.442 0.000 2.273 488 A HA 0.235 4.558 4.320 0.004 0.000 0.320 488 A C -0.399 176.685 177.584 -0.832 0.000 1.358 488 A CA -0.519 51.290 52.037 -0.379 0.000 0.910 488 A CB 0.821 19.802 19.000 -0.031 0.000 1.159 488 A HN 0.750 nan 8.150 nan 0.000 0.526 489 Q N 1.821 121.254 119.800 -0.613 0.000 2.304 489 Q HA 0.295 4.638 4.340 0.004 0.000 0.260 489 Q C 0.340 176.224 176.000 -0.193 0.000 0.965 489 Q CA 0.126 55.681 55.803 -0.414 0.000 0.898 489 Q CB 0.647 29.384 28.738 -0.002 0.000 1.196 489 Q HN 0.724 nan 8.270 nan 0.000 0.402 490 T N 0.000 114.471 114.554 -0.139 0.000 3.816 490 T HA 0.000 4.352 4.350 0.004 0.000 0.228 490 T CA 0.000 62.062 62.100 -0.064 0.000 1.349 490 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 490 T HN 0.000 nan 8.240 nan 0.000 0.658