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 3bfj_1_G DATA FIRST_RESID 4 DATA SEQUENCE RMFDYLVPNV NFFGPNAISV VGERCQLLGG KKALLVTDKG LRXXKDGAVD DATA SEQUENCE KTLHYLREAG IEVAIFDGVE PNPKDTNVRD GLAVFRREQC DIIVTVGGGS DATA SEQUENCE PHDCGKGIGI AATHEGDLYQ YAGIETLTNP LPPIVAVNTT AGTASEVTRH DATA SEQUENCE CVLTNTETKV KFVIVSWRNL PSVSINDPLL MIGKPAALTA ATGMDALTHA DATA SEQUENCE VEAYISKDAN PVTDAAAMQA IRLIARNLRQ AVALGSNLQA REYMAYASLL DATA SEQUENCE AGMAFNNANL GYVHAMAHQL GGLYDMPHGV ANAVLLPHVA RYNLIANPEK DATA SEQUENCE FADIAELMGE NITGLSTLDA AEKAIAAITR LSMDIGIPQH LRDLGVKETD DATA SEQUENCE FPYMAEMALK DGNAFSNPRK GNEQEIAAIF RQAF 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 175.984 176.300 -0.527 0.000 0.893 4 R CA 0.000 55.910 56.100 -0.318 0.000 0.921 4 R CB 0.000 30.200 30.300 -0.166 0.000 0.687 5 M N 1.362 120.522 119.600 -0.734 0.000 2.446 5 M HA 0.623 5.103 4.480 -0.000 0.000 0.294 5 M C -1.868 173.959 176.300 -0.789 0.000 1.158 5 M CA -0.743 54.189 55.300 -0.614 0.000 0.899 5 M CB 2.343 34.787 32.600 -0.261 0.000 1.687 5 M HN 0.021 nan 8.290 nan 0.000 0.455 6 F N 1.357 121.313 119.950 0.009 0.000 2.576 6 F HA 0.500 5.027 4.527 -0.000 0.000 0.313 6 F C -0.301 175.519 175.800 0.033 0.000 1.078 6 F CA -0.812 57.202 58.000 0.025 0.000 0.921 6 F CB 1.472 40.490 39.000 0.030 0.000 1.232 6 F HN 0.498 nan 8.300 nan 0.000 0.459 7 D N 0.084 120.622 120.400 0.230 0.000 2.272 7 D HA 0.375 5.015 4.640 -0.000 0.000 0.247 7 D C -1.651 174.779 176.300 0.218 0.000 0.990 7 D CA -0.622 53.474 54.000 0.159 0.000 0.931 7 D CB 1.827 42.674 40.800 0.078 0.000 1.195 7 D HN 0.541 nan 8.370 nan 0.000 0.477 8 Y N 0.346 120.657 120.300 0.018 0.000 2.301 8 Y HA 0.372 4.922 4.550 -0.000 0.000 0.325 8 Y C -1.756 174.130 175.900 -0.024 0.000 1.103 8 Y CA -0.770 57.325 58.100 -0.008 0.000 1.182 8 Y CB 0.842 39.294 38.460 -0.013 0.000 1.139 8 Y HN 0.391 nan 8.280 nan 0.000 0.443 9 L N 7.149 128.174 121.223 -0.330 0.000 2.334 9 L HA 0.937 5.277 4.340 -0.000 0.000 0.276 9 L C -0.982 175.665 176.870 -0.371 0.000 1.014 9 L CA -1.471 53.227 54.840 -0.238 0.000 0.815 9 L CB 1.892 43.875 42.059 -0.127 0.000 1.268 9 L HN 0.442 nan 8.230 nan 0.000 0.428 10 V N 2.739 122.526 119.914 -0.212 0.000 2.971 10 V HA 0.378 4.498 4.120 -0.000 0.000 0.281 10 V C -2.571 173.477 176.094 -0.076 0.000 1.470 10 V CA -1.172 61.017 62.300 -0.184 0.000 0.966 10 V CB 2.682 34.382 31.823 -0.206 0.000 1.156 10 V HN 0.578 nan 8.190 nan 0.000 0.441 11 P HA 0.120 nan 4.420 nan 0.000 0.264 11 P C 0.583 177.875 177.300 -0.012 0.000 1.179 11 P CA 0.527 63.611 63.100 -0.027 0.000 0.763 11 P CB 0.455 32.140 31.700 -0.026 0.000 0.806 12 N N 1.801 120.504 118.700 0.004 0.000 2.037 12 N HA -0.114 4.626 4.740 -0.000 0.000 0.196 12 N C -0.026 175.469 175.510 -0.026 0.000 1.034 12 N CA 1.327 54.378 53.050 0.003 0.000 0.861 12 N CB -0.105 38.393 38.487 0.018 0.000 1.039 12 N HN 0.161 nan 8.380 nan 0.000 0.427 13 V N 0.797 120.690 119.914 -0.035 0.000 2.531 13 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 13 V C -1.199 174.829 176.094 -0.110 0.000 1.034 13 V CA -0.873 61.363 62.300 -0.107 0.000 0.865 13 V CB 1.674 33.458 31.823 -0.066 0.000 0.995 13 V HN 0.191 nan 8.190 nan 0.000 0.424 14 N N 3.946 122.518 118.700 -0.214 0.000 2.295 14 N HA 0.711 5.451 4.740 -0.000 0.000 0.293 14 N C -1.373 173.952 175.510 -0.308 0.000 1.040 14 N CA -0.386 52.604 53.050 -0.101 0.000 0.840 14 N CB 1.875 40.398 38.487 0.059 0.000 1.468 14 N HN 0.460 nan 8.380 nan 0.000 0.478 15 F N 2.156 122.111 119.950 0.009 0.000 2.480 15 F HA 0.672 5.199 4.527 -0.000 0.000 0.329 15 F C -0.292 175.536 175.800 0.047 0.000 1.091 15 F CA -0.797 57.140 58.000 -0.105 0.000 0.972 15 F CB 0.965 39.913 39.000 -0.086 0.000 1.150 15 F HN 0.404 nan 8.300 nan 0.000 0.467 16 F N -0.269 119.817 119.950 0.227 0.000 2.686 16 F HA 0.931 5.458 4.527 -0.000 0.000 0.311 16 F C -0.283 175.659 175.800 0.237 0.000 1.128 16 F CA -1.435 56.698 58.000 0.222 0.000 0.946 16 F CB 1.556 40.692 39.000 0.226 0.000 1.336 16 F HN 0.850 nan 8.300 nan 0.000 0.457 17 G N 0.629 109.782 108.800 0.588 0.000 2.515 17 G HA2 0.209 4.168 3.960 -0.000 0.000 0.686 17 G HA3 0.209 4.168 3.960 -0.000 0.000 0.686 17 G C -3.505 171.519 174.900 0.206 0.000 1.274 17 G CA -1.022 44.332 45.100 0.423 0.000 0.874 17 G HN 0.597 nan 8.290 nan 0.000 0.631 18 P HA 0.177 nan 4.420 nan 0.000 0.264 18 P C 0.517 177.848 177.300 0.051 0.000 1.193 18 P CA 0.734 63.876 63.100 0.071 0.000 0.763 18 P CB 0.430 32.157 31.700 0.045 0.000 0.810 19 N N 1.530 120.253 118.700 0.039 0.000 2.783 19 N HA -0.215 4.525 4.740 -0.000 0.000 0.247 19 N C 0.725 176.212 175.510 -0.039 0.000 1.089 19 N CA 0.862 53.919 53.050 0.012 0.000 0.690 19 N CB -1.357 37.138 38.487 0.013 0.000 0.991 19 N HN 0.466 nan 8.380 nan 0.000 0.552 20 A N -0.589 122.225 122.820 -0.010 0.000 2.123 20 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 20 A C 2.017 179.512 177.584 -0.149 0.000 1.152 20 A CA 0.895 52.901 52.037 -0.052 0.000 0.728 20 A CB -0.111 18.935 19.000 0.077 0.000 0.814 20 A HN 0.460 nan 8.150 nan 0.000 0.464 21 I N 0.940 121.450 120.570 -0.101 0.000 2.567 21 I HA -0.179 3.991 4.170 -0.000 0.000 0.257 21 I C 2.335 178.228 176.117 -0.373 0.000 1.184 21 I CA 1.703 62.934 61.300 -0.115 0.000 1.451 21 I CB -0.171 37.852 38.000 0.038 0.000 1.089 21 I HN 0.374 nan 8.210 nan 0.000 0.441 22 S N -0.345 114.992 115.700 -0.605 0.000 2.584 22 S HA -0.081 4.388 4.470 -0.000 0.000 0.240 22 S C 1.479 175.591 174.600 -0.814 0.000 0.975 22 S CA 0.847 58.302 58.200 -1.242 0.000 0.949 22 S CB -1.172 61.569 63.200 -0.766 0.000 0.761 22 S HN 0.452 nan 8.310 nan 0.000 0.536 23 V N -1.536 118.038 119.914 -0.566 0.000 3.427 23 V HA 0.310 4.430 4.120 -0.000 0.000 0.305 23 V C 1.708 177.612 176.094 -0.316 0.000 1.412 23 V CA 0.169 62.179 62.300 -0.483 0.000 1.086 23 V CB -0.596 30.759 31.823 -0.779 0.000 0.964 23 V HN 0.334 nan 8.190 nan 0.000 0.439 24 V N 0.414 120.202 119.914 -0.209 0.000 2.255 24 V HA -0.051 4.069 4.120 -0.000 0.000 0.247 24 V C 2.682 178.759 176.094 -0.029 0.000 1.051 24 V CA 2.663 64.922 62.300 -0.067 0.000 1.018 24 V CB -2.007 29.828 31.823 0.020 0.000 0.641 24 V HN 0.497 nan 8.190 nan 0.000 0.445 25 G N -0.616 108.182 108.800 -0.003 0.000 2.433 25 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 25 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 25 G C 1.555 176.446 174.900 -0.015 0.000 1.186 25 G CA 0.951 46.058 45.100 0.013 0.000 0.779 25 G HN 0.608 nan 8.290 nan 0.000 0.543 26 E N -0.099 120.071 120.200 -0.050 0.000 2.097 26 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 26 E C 2.565 179.144 176.600 -0.036 0.000 1.000 26 E CA 0.741 57.108 56.400 -0.055 0.000 0.804 26 E CB -0.009 29.630 29.700 -0.102 0.000 0.740 26 E HN 0.132 nan 8.360 nan 0.000 0.454 27 R N -0.332 120.139 120.500 -0.049 0.000 2.276 27 R HA 0.008 4.348 4.340 -0.000 0.000 0.203 27 R C 2.126 178.441 176.300 0.025 0.000 1.017 27 R CA 0.338 56.440 56.100 0.004 0.000 1.010 27 R CB -0.595 29.717 30.300 0.019 0.000 0.900 27 R HN 0.337 nan 8.270 nan 0.000 0.469 28 C N 0.262 119.571 119.300 0.015 0.000 2.467 28 C HA 0.016 4.476 4.460 -0.000 0.000 0.279 28 C C 2.449 177.452 174.990 0.022 0.000 1.347 28 C CA 0.265 59.299 59.018 0.026 0.000 1.748 28 C CB -0.380 27.376 27.740 0.028 0.000 1.977 28 C HN 0.494 nan 8.230 nan 0.000 0.501 29 Q N 0.533 120.341 119.800 0.013 0.000 2.119 29 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 29 Q C 2.012 178.022 176.000 0.016 0.000 0.972 29 Q CA 1.242 57.051 55.803 0.011 0.000 0.847 29 Q CB -0.153 28.588 28.738 0.005 0.000 0.903 29 Q HN 0.657 nan 8.270 nan 0.000 0.433 30 L N -0.094 121.142 121.223 0.021 0.000 2.131 30 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 30 L C 2.006 178.895 176.870 0.031 0.000 1.087 30 L CA 0.647 55.503 54.840 0.027 0.000 0.767 30 L CB -0.153 41.928 42.059 0.036 0.000 0.917 30 L HN 0.197 nan 8.230 nan 0.000 0.441 31 L N -0.434 120.810 121.223 0.035 0.000 2.478 31 L HA 0.052 4.392 4.340 -0.000 0.000 0.223 31 L C 1.550 178.439 176.870 0.031 0.000 1.140 31 L CA 0.816 55.678 54.840 0.036 0.000 0.842 31 L CB -0.318 41.767 42.059 0.043 0.000 0.953 31 L HN 0.523 nan 8.230 nan 0.000 0.452 32 G N -0.752 108.064 108.800 0.026 0.000 2.179 32 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 32 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 32 G C 0.587 175.499 174.900 0.020 0.000 0.990 32 G CA -0.316 44.797 45.100 0.021 0.000 0.646 32 G HN 0.484 nan 8.290 nan 0.000 0.517 33 G N 0.118 108.934 108.800 0.026 0.000 2.343 33 G HA2 0.474 4.434 3.960 -0.000 0.000 0.254 33 G HA3 0.474 4.434 3.960 -0.000 0.000 0.254 33 G C 0.763 175.670 174.900 0.012 0.000 1.277 33 G CA 0.296 45.411 45.100 0.025 0.000 0.909 33 G HN 0.214 nan 8.290 nan 0.000 0.502 34 K N 1.073 121.473 120.400 -0.001 0.000 2.350 34 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 34 K C 0.713 177.303 176.600 -0.017 0.000 1.084 34 K CA 0.441 56.722 56.287 -0.010 0.000 0.967 34 K CB 0.665 33.155 32.500 -0.017 0.000 0.950 34 K HN 0.502 nan 8.250 nan 0.000 0.512 35 K N 0.707 121.090 120.400 -0.028 0.000 2.541 35 K HA 0.428 4.748 4.320 -0.000 0.000 0.250 35 K C -1.728 174.857 176.600 -0.025 0.000 0.950 35 K CA -0.343 55.922 56.287 -0.037 0.000 0.805 35 K CB 1.985 34.444 32.500 -0.070 0.000 1.166 35 K HN -0.021 nan 8.250 nan 0.000 0.430 36 A N 3.832 126.657 122.820 0.009 0.000 2.305 36 A HA 0.533 4.853 4.320 -0.000 0.000 0.322 36 A C -1.284 176.345 177.584 0.075 0.000 1.187 36 A CA -0.736 51.333 52.037 0.053 0.000 0.825 36 A CB 0.795 19.832 19.000 0.062 0.000 1.164 36 A HN 0.684 nan 8.150 nan 0.000 0.498 37 L N 3.576 124.883 121.223 0.140 0.000 2.255 37 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 37 L C -0.705 176.267 176.870 0.170 0.000 1.046 37 L CA -0.454 54.494 54.840 0.181 0.000 0.816 37 L CB 0.896 43.146 42.059 0.318 0.000 1.197 37 L HN 0.602 nan 8.230 nan 0.000 0.427 38 L N 7.289 128.602 121.223 0.150 0.000 2.295 38 L HA 0.328 4.668 4.340 -0.000 0.000 0.288 38 L C -0.704 176.266 176.870 0.166 0.000 1.079 38 L CA 0.038 54.959 54.840 0.136 0.000 0.830 38 L CB 1.101 43.222 42.059 0.104 0.000 1.200 38 L HN 0.386 nan 8.230 nan 0.000 0.438 39 V N 5.296 125.309 119.914 0.166 0.000 2.350 39 V HA 0.572 4.692 4.120 -0.000 0.000 0.276 39 V C 0.370 176.522 176.094 0.097 0.000 1.028 39 V CA -0.202 62.210 62.300 0.187 0.000 0.860 39 V CB 1.426 33.369 31.823 0.201 0.000 0.990 39 V HN 0.914 nan 8.190 nan 0.000 0.453 40 T N 2.686 117.263 114.554 0.038 0.000 2.769 40 T HA 0.296 4.646 4.350 -0.000 0.000 0.306 40 T C -1.241 173.416 174.700 -0.072 0.000 1.400 40 T CA -0.635 61.456 62.100 -0.015 0.000 1.007 40 T CB 1.911 70.780 68.868 0.002 0.000 1.392 40 T HN 0.598 nan 8.240 nan 0.000 0.500 41 D N 1.439 121.801 120.400 -0.063 0.000 2.360 41 D HA 0.252 4.892 4.640 -0.000 0.000 0.242 41 D C 1.115 177.371 176.300 -0.074 0.000 1.184 41 D CA -0.337 53.620 54.000 -0.072 0.000 0.930 41 D CB 1.048 41.819 40.800 -0.048 0.000 1.161 41 D HN 0.417 nan 8.370 nan 0.000 0.447 42 K N 0.819 121.172 120.400 -0.078 0.000 2.062 42 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 42 K C 1.884 178.460 176.600 -0.039 0.000 1.051 42 K CA 0.707 56.956 56.287 -0.065 0.000 0.941 42 K CB -0.417 32.045 32.500 -0.063 0.000 0.719 42 K HN 0.504 nan 8.250 nan 0.000 0.440 43 G N 1.602 110.383 108.800 -0.031 0.000 2.422 43 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 43 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 43 G C 1.625 176.517 174.900 -0.013 0.000 1.146 43 G CA 0.472 45.561 45.100 -0.019 0.000 0.769 43 G HN 0.114 nan 8.290 nan 0.000 0.547 44 L N -0.160 121.053 121.223 -0.015 0.000 2.095 44 L HA 0.172 4.512 4.340 -0.000 0.000 0.204 44 L C 1.979 178.846 176.870 -0.004 0.000 1.080 44 L CA 0.085 54.921 54.840 -0.006 0.000 0.759 44 L CB -0.261 41.795 42.059 -0.005 0.000 0.914 44 L HN 0.144 nan 8.230 nan 0.000 0.439 49 D N -1.406 118.993 120.400 -0.001 0.000 3.001 49 D HA 0.236 4.876 4.640 -0.000 0.000 0.183 49 D C 0.636 176.934 176.300 -0.002 0.000 1.502 49 D CA 0.857 54.856 54.000 -0.001 0.000 1.490 49 D CB 0.746 41.547 40.800 0.001 0.000 1.274 49 D HN 0.242 nan 8.370 nan 0.000 0.269 50 G N 0.071 108.873 108.800 0.003 0.000 3.583 50 G HA2 0.469 4.429 3.960 -0.000 0.000 0.233 50 G HA3 0.469 4.429 3.960 -0.000 0.000 0.233 50 G C -0.100 174.810 174.900 0.016 0.000 3.737 50 G CA 0.441 45.543 45.100 0.002 0.000 0.625 50 G HN 0.647 nan 8.290 nan 0.000 0.309 51 A N -0.637 122.199 122.820 0.027 0.000 1.757 51 A HA 0.540 4.860 4.320 -0.000 0.000 0.205 51 A C 2.103 179.721 177.584 0.056 0.000 1.791 51 A CA 1.589 53.653 52.037 0.044 0.000 1.282 51 A CB -0.308 18.715 19.000 0.039 0.000 1.297 51 A HN 1.512 nan 8.150 nan 0.000 0.422 52 V N -1.343 118.597 119.914 0.045 0.000 2.871 52 V HA -0.026 4.094 4.120 -0.000 0.000 0.256 52 V C 1.388 177.514 176.094 0.052 0.000 1.082 52 V CA 2.233 64.564 62.300 0.051 0.000 1.105 52 V CB -0.685 31.160 31.823 0.037 0.000 0.713 52 V HN 0.280 nan 8.190 nan 0.000 0.473 53 D N 1.053 121.476 120.400 0.038 0.000 2.144 53 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 53 D C 2.195 178.522 176.300 0.045 0.000 0.978 53 D CA 1.290 55.308 54.000 0.030 0.000 0.833 53 D CB -0.181 40.621 40.800 0.004 0.000 0.961 53 D HN 0.417 nan 8.370 nan 0.000 0.470 54 K N 0.174 120.609 120.400 0.058 0.000 2.026 54 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 54 K C 2.184 178.905 176.600 0.202 0.000 1.048 54 K CA 1.371 57.722 56.287 0.106 0.000 0.929 54 K CB -1.108 31.479 32.500 0.145 0.000 0.713 54 K HN 0.244 nan 8.250 nan 0.000 0.439 55 T N 0.472 115.127 114.554 0.168 0.000 3.035 55 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 55 T C 1.837 176.616 174.700 0.131 0.000 1.109 55 T CA 0.424 62.626 62.100 0.170 0.000 1.119 55 T CB 0.039 68.983 68.868 0.127 0.000 0.900 55 T HN -0.073 nan 8.240 nan 0.000 0.503 56 L N 0.520 121.803 121.223 0.098 0.000 2.095 56 L HA 0.189 4.529 4.340 -0.000 0.000 0.204 56 L C 2.397 179.295 176.870 0.046 0.000 1.080 56 L CA 1.807 56.687 54.840 0.066 0.000 0.759 56 L CB -1.102 40.988 42.059 0.052 0.000 0.914 56 L HN 0.468 nan 8.230 nan 0.000 0.439 57 H N -1.588 117.440 119.070 -0.070 0.000 2.319 57 H HA -0.231 4.325 4.556 -0.000 0.000 0.299 57 H C 2.021 177.245 175.328 -0.174 0.000 1.092 57 H CA 2.159 58.102 56.048 -0.176 0.000 1.302 57 H CB -0.263 29.301 29.762 -0.331 0.000 1.373 57 H HN 0.378 nan 8.280 nan 0.000 0.497 58 Y N -1.169 119.122 120.300 -0.015 0.000 2.439 58 Y HA -0.075 4.475 4.550 -0.000 0.000 0.292 58 Y C 2.184 178.033 175.900 -0.084 0.000 1.130 58 Y CA 0.095 58.151 58.100 -0.073 0.000 1.254 58 Y CB 0.120 38.587 38.460 0.011 0.000 1.000 58 Y HN 0.222 nan 8.280 nan 0.000 0.554 59 L N 0.006 121.277 121.223 0.081 0.000 2.044 59 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 59 L C 2.361 179.223 176.870 -0.014 0.000 1.075 59 L CA 1.627 56.490 54.840 0.038 0.000 0.747 59 L CB -0.557 41.529 42.059 0.046 0.000 0.903 59 L HN 0.042 nan 8.230 nan 0.000 0.435 60 R N -0.852 119.613 120.500 -0.058 0.000 2.096 60 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 60 R C 2.186 178.418 176.300 -0.113 0.000 1.127 60 R CA 1.285 57.335 56.100 -0.084 0.000 0.968 60 R CB -0.236 30.005 30.300 -0.098 0.000 0.861 60 R HN 0.429 nan 8.270 nan 0.000 0.440 61 E N 0.262 120.350 120.200 -0.187 0.000 2.153 61 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 61 E C 1.459 178.022 176.600 -0.062 0.000 0.988 61 E CA 1.167 57.468 56.400 -0.165 0.000 0.811 61 E CB 0.084 29.642 29.700 -0.236 0.000 0.746 61 E HN 0.337 nan 8.360 nan 0.000 0.466 62 A N -0.139 122.662 122.820 -0.032 0.000 2.169 62 A HA 0.206 4.526 4.320 -0.000 0.000 0.212 62 A C 1.546 179.121 177.584 -0.015 0.000 1.153 62 A CA 1.056 53.086 52.037 -0.012 0.000 0.756 62 A CB -0.024 18.977 19.000 0.002 0.000 0.813 62 A HN 0.392 nan 8.150 nan 0.000 0.471 63 G N -1.258 107.529 108.800 -0.023 0.000 2.141 63 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.195 63 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.195 63 G C -0.307 174.585 174.900 -0.013 0.000 1.012 63 G CA 0.039 45.128 45.100 -0.019 0.000 0.696 63 G HN 0.313 nan 8.290 nan 0.000 0.508 64 I N 0.891 121.455 120.570 -0.011 0.000 2.339 64 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 64 I C 0.331 176.445 176.117 -0.004 0.000 0.994 64 I CA -0.944 60.354 61.300 -0.004 0.000 1.191 64 I CB 1.598 39.603 38.000 0.007 0.000 1.343 64 I HN 0.093 nan 8.210 nan 0.000 0.458 65 E N 3.882 124.078 120.200 -0.007 0.000 2.373 65 E HA 0.481 4.831 4.350 -0.000 0.000 0.263 65 E C -0.899 175.702 176.600 0.002 0.000 1.073 65 E CA -0.042 56.355 56.400 -0.006 0.000 0.894 65 E CB 1.407 31.099 29.700 -0.012 0.000 1.008 65 E HN 0.323 nan 8.360 nan 0.000 0.420 66 V N 1.563 121.483 119.914 0.009 0.000 2.686 66 V HA 0.755 4.875 4.120 -0.000 0.000 0.306 66 V C -1.368 174.743 176.094 0.028 0.000 1.065 66 V CA -0.532 61.783 62.300 0.024 0.000 0.894 66 V CB 1.683 33.528 31.823 0.037 0.000 1.004 66 V HN 0.730 nan 8.190 nan 0.000 0.424 67 A N 6.652 129.496 122.820 0.039 0.000 2.317 67 A HA 0.874 5.194 4.320 -0.000 0.000 0.327 67 A C -0.656 176.985 177.584 0.094 0.000 1.178 67 A CA -0.540 51.531 52.037 0.056 0.000 0.817 67 A CB 1.098 20.125 19.000 0.046 0.000 1.189 67 A HN 1.559 nan 8.150 nan 0.000 0.489 68 I N -0.248 120.384 120.570 0.103 0.000 2.460 68 I HA 0.810 4.980 4.170 -0.000 0.000 0.298 68 I C -1.068 175.168 176.117 0.198 0.000 0.989 68 I CA -0.722 60.654 61.300 0.127 0.000 1.173 68 I CB 1.364 39.409 38.000 0.076 0.000 1.338 68 I HN 0.459 nan 8.210 nan 0.000 0.456 69 F N 6.850 126.830 119.950 0.050 0.000 2.477 69 F HA 0.542 5.069 4.527 -0.000 0.000 0.335 69 F C -0.530 175.292 175.800 0.037 0.000 1.130 69 F CA -0.875 57.153 58.000 0.047 0.000 0.948 69 F CB 1.388 40.424 39.000 0.060 0.000 1.154 69 F HN 0.717 nan 8.300 nan 0.000 0.439 70 D N 2.045 122.076 120.400 -0.615 0.000 2.538 70 D HA 0.196 4.836 4.640 -0.000 0.000 0.231 70 D C 1.139 177.045 176.300 -0.657 0.000 1.229 70 D CA -0.085 53.620 54.000 -0.493 0.000 0.828 70 D CB 0.206 40.873 40.800 -0.220 0.000 1.035 70 D HN 0.619 nan 8.370 nan 0.000 0.495 71 G N 0.270 108.257 108.800 -1.355 0.000 3.424 71 G HA2 0.272 4.232 3.960 -0.000 0.000 0.263 71 G HA3 0.272 4.232 3.960 -0.000 0.000 0.263 71 G C 0.025 174.720 174.900 -0.341 0.000 1.310 71 G CA -0.341 44.309 45.100 -0.750 0.000 1.089 71 G HN 0.186 nan 8.290 nan 0.000 0.534 72 V N 1.130 120.875 119.914 -0.282 0.000 2.408 72 V HA 0.181 4.301 4.120 -0.000 0.000 0.267 72 V C 0.140 176.206 176.094 -0.048 0.000 1.047 72 V CA -0.559 61.704 62.300 -0.061 0.000 0.937 72 V CB 0.989 32.791 31.823 -0.035 0.000 0.999 72 V HN 0.408 nan 8.190 nan 0.000 0.472 73 E N 7.058 127.255 120.200 -0.005 0.000 2.277 73 E HA 0.310 4.660 4.350 -0.000 0.000 0.274 73 E C -2.399 174.201 176.600 -0.000 0.000 1.022 73 E CA -1.979 54.419 56.400 -0.003 0.000 0.853 73 E CB 0.940 30.648 29.700 0.013 0.000 1.086 73 E HN 0.457 nan 8.360 nan 0.000 0.397 74 P HA -0.097 nan 4.420 nan 0.000 0.262 74 P C -1.043 176.265 177.300 0.014 0.000 1.199 74 P CA 0.395 63.500 63.100 0.008 0.000 0.763 74 P CB -0.007 31.701 31.700 0.014 0.000 0.790 75 N N 1.037 119.744 118.700 0.010 0.000 2.411 75 N HA -0.101 4.639 4.740 -0.000 0.000 0.286 75 N C -2.651 172.864 175.510 0.008 0.000 1.382 75 N CA -0.494 52.559 53.050 0.006 0.000 0.630 75 N CB -1.086 37.410 38.487 0.016 0.000 0.904 75 N HN 0.347 nan 8.380 nan 0.000 0.516 76 P HA 0.101 nan 4.420 nan 0.000 0.276 76 P C -0.427 176.888 177.300 0.025 0.000 1.243 76 P CA 0.196 63.306 63.100 0.017 0.000 0.768 76 P CB 0.737 32.440 31.700 0.006 0.000 0.856 77 K N 2.591 123.025 120.400 0.057 0.000 2.106 77 K HA 0.166 4.486 4.320 -0.000 0.000 0.246 77 K C 0.918 177.583 176.600 0.109 0.000 0.987 77 K CA -0.469 55.865 56.287 0.078 0.000 0.904 77 K CB 0.745 33.287 32.500 0.070 0.000 1.071 77 K HN 0.385 nan 8.250 nan 0.000 0.453 78 D N -0.247 120.241 120.400 0.146 0.000 2.219 78 D HA -0.169 4.471 4.640 -0.000 0.000 0.205 78 D C 1.348 177.710 176.300 0.103 0.000 0.970 78 D CA 1.617 55.715 54.000 0.164 0.000 0.851 78 D CB -0.641 40.267 40.800 0.180 0.000 0.943 78 D HN 0.658 nan 8.370 nan 0.000 0.488 79 T N -1.554 113.051 114.554 0.086 0.000 2.821 79 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 79 T C 1.669 176.432 174.700 0.104 0.000 1.046 79 T CA 1.292 63.438 62.100 0.077 0.000 1.139 79 T CB -0.909 67.999 68.868 0.068 0.000 0.871 79 T HN 0.263 nan 8.240 nan 0.000 0.454 80 N N 1.049 119.830 118.700 0.136 0.000 2.166 80 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 80 N C 1.803 177.403 175.510 0.149 0.000 1.019 80 N CA 1.023 54.210 53.050 0.229 0.000 0.856 80 N CB -0.322 38.295 38.487 0.217 0.000 0.993 80 N HN 0.204 nan 8.380 nan 0.000 0.426 81 V N 1.323 121.280 119.914 0.072 0.000 2.283 81 V HA -0.155 3.965 4.120 -0.000 0.000 0.243 81 V C 2.211 178.261 176.094 -0.073 0.000 1.039 81 V CA 1.510 63.806 62.300 -0.007 0.000 1.016 81 V CB -0.443 31.402 31.823 0.038 0.000 0.650 81 V HN 0.244 nan 8.190 nan 0.000 0.449 82 R N -0.025 120.464 120.500 -0.017 0.000 2.127 82 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 82 R C 1.964 178.224 176.300 -0.067 0.000 1.134 82 R CA 1.653 57.738 56.100 -0.025 0.000 0.975 82 R CB -0.358 29.950 30.300 0.013 0.000 0.865 82 R HN 0.560 nan 8.270 nan 0.000 0.447 83 D N -0.711 119.640 120.400 -0.083 0.000 2.123 83 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 83 D C 1.858 177.858 176.300 -0.500 0.000 0.976 83 D CA 1.341 55.267 54.000 -0.124 0.000 0.831 83 D CB -0.445 40.421 40.800 0.110 0.000 0.974 83 D HN 0.324 nan 8.370 nan 0.000 0.469 84 G N 0.740 108.989 108.800 -0.918 0.000 2.422 84 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 84 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 84 G C 1.567 176.198 174.900 -0.449 0.000 1.140 84 G CA 0.304 44.645 45.100 -1.265 0.000 0.775 84 G HN 0.216 nan 8.290 nan 0.000 0.545 85 L N 1.258 122.327 121.223 -0.256 0.000 2.141 85 L HA 0.248 4.588 4.340 -0.000 0.000 0.209 85 L C 2.954 179.825 176.870 0.002 0.000 1.094 85 L CA 1.859 56.647 54.840 -0.087 0.000 0.763 85 L CB -0.521 41.493 42.059 -0.074 0.000 0.908 85 L HN 0.203 nan 8.230 nan 0.000 0.437 86 A N -1.311 121.474 122.820 -0.058 0.000 1.969 86 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 86 A C 2.199 179.783 177.584 0.000 0.000 1.169 86 A CA 1.798 53.825 52.037 -0.016 0.000 0.635 86 A CB -0.861 18.126 19.000 -0.021 0.000 0.810 86 A HN 0.298 nan 8.150 nan 0.000 0.445 87 V N -1.560 118.337 119.914 -0.030 0.000 2.379 87 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 87 V C 2.198 178.322 176.094 0.051 0.000 1.044 87 V CA 1.734 64.043 62.300 0.015 0.000 1.036 87 V CB -0.946 30.893 31.823 0.026 0.000 0.664 87 V HN 0.603 nan 8.190 nan 0.000 0.453 88 F N 1.301 121.205 119.950 -0.077 0.000 2.095 88 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 88 F C 2.572 178.354 175.800 -0.030 0.000 1.104 88 F CA 1.921 59.892 58.000 -0.047 0.000 1.232 88 F CB -0.108 38.856 39.000 -0.059 0.000 0.987 88 F HN -0.035 nan 8.300 nan 0.000 0.475 89 R N -0.855 119.707 120.500 0.102 0.000 2.161 89 R HA 0.018 4.358 4.340 -0.000 0.000 0.213 89 R C 2.328 178.610 176.300 -0.031 0.000 1.055 89 R CA 0.736 56.853 56.100 0.028 0.000 0.996 89 R CB -0.187 30.168 30.300 0.092 0.000 0.901 89 R HN 0.228 nan 8.270 nan 0.000 0.456 90 R N 0.564 121.053 120.500 -0.019 0.000 2.173 90 R HA 0.008 4.348 4.340 -0.000 0.000 0.208 90 R C 1.112 177.388 176.300 -0.040 0.000 1.035 90 R CA 0.710 56.797 56.100 -0.021 0.000 1.004 90 R CB 0.454 30.753 30.300 -0.001 0.000 0.917 90 R HN 0.061 nan 8.270 nan 0.000 0.462 91 E N 0.791 120.956 120.200 -0.060 0.000 2.479 91 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 91 E C -0.543 175.982 176.600 -0.125 0.000 1.049 91 E CA 0.128 56.486 56.400 -0.070 0.000 0.870 91 E CB 0.487 30.159 29.700 -0.046 0.000 0.944 91 E HN 0.286 nan 8.360 nan 0.000 0.492 92 Q N -0.112 119.582 119.800 -0.178 0.000 2.449 92 Q HA -0.176 4.164 4.340 -0.000 0.000 0.351 92 Q C -0.882 174.928 176.000 -0.316 0.000 1.456 92 Q CA 0.149 55.818 55.803 -0.225 0.000 0.951 92 Q CB -2.095 26.565 28.738 -0.130 0.000 1.153 92 Q HN 0.239 nan 8.270 nan 0.000 0.341 93 C N 0.624 119.555 119.300 -0.614 0.000 2.365 93 C HA 0.247 4.707 4.460 -0.000 0.000 0.351 93 C C 1.582 176.202 174.990 -0.616 0.000 1.240 93 C CA -0.486 58.146 59.018 -0.643 0.000 2.062 93 C CB 1.212 28.517 27.740 -0.725 0.000 2.387 93 C HN 0.710 nan 8.230 nan 0.000 0.537 94 D N 0.348 120.620 120.400 -0.212 0.000 2.431 94 D HA 0.228 4.868 4.640 -0.000 0.000 0.227 94 D C 0.084 176.444 176.300 0.100 0.000 1.030 94 D CA 0.560 54.533 54.000 -0.045 0.000 0.897 94 D CB 0.511 41.292 40.800 -0.031 0.000 1.058 94 D HN 0.612 nan 8.370 nan 0.000 0.500 95 I N 0.781 121.423 120.570 0.120 0.000 2.769 95 I HA 0.340 4.510 4.170 -0.000 0.000 0.298 95 I C -1.297 174.950 176.117 0.217 0.000 1.128 95 I CA -0.893 60.503 61.300 0.159 0.000 1.031 95 I CB 2.634 40.687 38.000 0.090 0.000 1.235 95 I HN -0.271 nan 8.210 nan 0.000 0.423 96 I N 6.877 127.560 120.570 0.188 0.000 2.354 96 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 96 I C -0.910 175.279 176.117 0.121 0.000 0.989 96 I CA -0.819 60.582 61.300 0.167 0.000 1.188 96 I CB 1.738 39.796 38.000 0.096 0.000 1.342 96 I HN 0.162 nan 8.210 nan 0.000 0.457 97 V N 4.580 124.571 119.914 0.127 0.000 2.409 97 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 97 V C 0.120 176.295 176.094 0.136 0.000 1.020 97 V CA -0.557 61.814 62.300 0.118 0.000 0.848 97 V CB 1.780 33.666 31.823 0.106 0.000 0.990 97 V HN 0.837 nan 8.190 nan 0.000 0.430 98 T N 2.065 116.715 114.554 0.160 0.000 2.771 98 T HA 0.732 5.082 4.350 -0.000 0.000 0.281 98 T C -0.538 174.294 174.700 0.219 0.000 0.982 98 T CA -0.708 61.512 62.100 0.201 0.000 0.978 98 T CB 1.513 70.560 68.868 0.299 0.000 0.930 98 T HN 0.876 nan 8.240 nan 0.000 0.447 99 V N 0.750 120.742 119.914 0.130 0.000 2.531 99 V HA 0.979 5.099 4.120 -0.000 0.000 0.301 99 V C 0.196 176.294 176.094 0.006 0.000 1.034 99 V CA 0.567 62.934 62.300 0.111 0.000 0.865 99 V CB 0.801 32.682 31.823 0.097 0.000 0.995 99 V HN 1.684 nan 8.190 nan 0.000 0.424 100 G N 3.547 112.337 108.800 -0.017 0.000 2.260 100 G HA2 0.454 4.414 3.960 -0.000 0.000 0.250 100 G HA3 0.454 4.414 3.960 -0.000 0.000 0.250 100 G C 0.102 174.893 174.900 -0.181 0.000 1.340 100 G CA 0.084 45.126 45.100 -0.096 0.000 1.056 100 G HN 1.651 nan 8.290 nan 0.000 0.471 101 G N -0.978 107.717 108.800 -0.175 0.000 2.714 101 G HA2 0.563 4.523 3.960 -0.000 0.000 0.197 101 G HA3 0.563 4.523 3.960 -0.000 0.000 0.197 101 G C 1.525 176.309 174.900 -0.194 0.000 1.449 101 G CA 0.875 45.918 45.100 -0.095 0.000 1.065 101 G HN 1.796 nan 8.290 nan 0.000 0.575 102 G N -0.348 108.453 108.800 0.001 0.000 2.418 102 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 102 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 102 G C 2.050 176.948 174.900 -0.004 0.000 1.158 102 G CA 1.689 46.828 45.100 0.065 0.000 0.771 102 G HN 0.498 nan 8.290 nan 0.000 0.545 103 S N 1.894 117.569 115.700 -0.042 0.000 2.351 103 S HA -0.087 4.382 4.470 -0.000 0.000 0.220 103 S C 0.180 174.753 174.600 -0.044 0.000 1.035 103 S CA 1.650 59.831 58.200 -0.033 0.000 1.031 103 S CB -1.093 62.092 63.200 -0.025 0.000 0.928 103 S HN 0.296 nan 8.310 nan 0.000 0.433 104 P HA -0.096 nan 4.420 nan 0.000 0.217 104 P C 0.768 178.057 177.300 -0.019 0.000 1.148 104 P CA 1.299 64.349 63.100 -0.085 0.000 0.828 104 P CB -0.131 31.469 31.700 -0.166 0.000 0.783 105 H N -1.363 117.736 119.070 0.049 0.000 2.363 105 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 105 H C 1.496 176.839 175.328 0.024 0.000 1.074 105 H CA 1.076 57.149 56.048 0.041 0.000 1.354 105 H CB -0.351 29.439 29.762 0.047 0.000 1.397 105 H HN 0.126 nan 8.280 nan 0.000 0.516 106 D N -0.213 120.263 120.400 0.126 0.000 2.183 106 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 106 D C 2.063 178.381 176.300 0.030 0.000 0.969 106 D CA 0.626 54.659 54.000 0.054 0.000 0.842 106 D CB -0.343 40.468 40.800 0.019 0.000 0.957 106 D HN 0.307 nan 8.370 nan 0.000 0.484 107 C N 0.379 119.706 119.300 0.045 0.000 2.446 107 C HA 0.030 4.490 4.460 -0.000 0.000 0.277 107 C C 2.804 177.826 174.990 0.053 0.000 1.275 107 C CA 1.351 60.406 59.018 0.060 0.000 1.727 107 C CB -1.206 26.596 27.740 0.104 0.000 2.010 107 C HN 0.444 nan 8.230 nan 0.000 0.486 108 G N -0.168 108.673 108.800 0.067 0.000 2.422 108 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 108 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 108 G C 1.802 176.697 174.900 -0.009 0.000 1.140 108 G CA 0.590 45.717 45.100 0.045 0.000 0.775 108 G HN 0.660 nan 8.290 nan 0.000 0.545 109 K N 0.144 120.546 120.400 0.002 0.000 2.057 109 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 109 K C 2.764 179.331 176.600 -0.055 0.000 1.050 109 K CA 0.788 57.054 56.287 -0.035 0.000 0.935 109 K CB -0.324 32.162 32.500 -0.023 0.000 0.715 109 K HN 0.248 nan 8.250 nan 0.000 0.439 110 G N 1.691 110.473 108.800 -0.031 0.000 2.446 110 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 110 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 110 G C 1.512 176.380 174.900 -0.053 0.000 1.168 110 G CA 0.862 45.952 45.100 -0.016 0.000 0.771 110 G HN 0.135 nan 8.290 nan 0.000 0.551 111 I N 1.375 121.890 120.570 -0.092 0.000 2.208 111 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 111 I C 3.079 179.027 176.117 -0.281 0.000 1.097 111 I CA 1.047 62.232 61.300 -0.191 0.000 1.363 111 I CB -0.458 37.408 38.000 -0.224 0.000 1.051 111 I HN 0.243 nan 8.210 nan 0.000 0.413 112 G N 1.146 109.805 108.800 -0.234 0.000 2.446 112 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 112 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 112 G C 1.689 176.501 174.900 -0.146 0.000 1.168 112 G CA 0.844 45.810 45.100 -0.223 0.000 0.771 112 G HN 0.318 nan 8.290 nan 0.000 0.551 113 I N 1.431 121.933 120.570 -0.114 0.000 2.142 113 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 113 I C 3.275 179.373 176.117 -0.031 0.000 1.078 113 I CA 1.202 62.438 61.300 -0.107 0.000 1.343 113 I CB -0.216 37.688 38.000 -0.161 0.000 1.046 113 I HN 0.238 nan 8.210 nan 0.000 0.405 114 A N 0.395 123.192 122.820 -0.039 0.000 2.015 114 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 114 A C 2.417 179.991 177.584 -0.015 0.000 1.163 114 A CA 1.606 53.646 52.037 0.004 0.000 0.646 114 A CB -0.682 18.320 19.000 0.003 0.000 0.806 114 A HN 0.447 nan 8.150 nan 0.000 0.448 115 A N -1.056 121.709 122.820 -0.093 0.000 2.119 115 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 115 A C 1.949 179.503 177.584 -0.049 0.000 1.152 115 A CA 1.819 53.798 52.037 -0.097 0.000 0.708 115 A CB -0.445 18.377 19.000 -0.298 0.000 0.805 115 A HN 0.445 nan 8.150 nan 0.000 0.460 116 T N -1.820 112.703 114.554 -0.051 0.000 2.985 116 T HA 0.249 4.599 4.350 -0.000 0.000 0.254 116 T C -0.006 174.471 174.700 -0.371 0.000 1.021 116 T CA 0.134 62.135 62.100 -0.167 0.000 0.957 116 T CB -0.041 68.710 68.868 -0.195 0.000 1.047 116 T HN 0.531 nan 8.240 nan 0.000 0.511 117 H N 1.057 120.050 119.070 -0.129 0.000 2.690 117 H HA 0.571 5.127 4.556 -0.000 0.000 0.368 117 H C -0.420 174.931 175.328 0.038 0.000 1.150 117 H CA -1.186 54.784 56.048 -0.131 0.000 1.174 117 H CB 1.062 30.528 29.762 -0.493 0.000 1.684 117 H HN 0.033 nan 8.280 nan 0.000 0.538 118 E N 1.330 121.671 120.200 0.235 0.000 2.829 118 E HA 0.003 4.353 4.350 -0.000 0.000 0.264 118 E C 0.504 177.252 176.600 0.247 0.000 0.922 118 E CA 0.641 57.168 56.400 0.213 0.000 0.960 118 E CB 0.214 30.038 29.700 0.206 0.000 0.918 118 E HN 0.824 nan 8.360 nan 0.000 0.497 119 G N 4.462 113.347 108.800 0.141 0.000 2.552 119 G HA2 0.030 3.990 3.960 -0.000 0.000 0.228 119 G HA3 0.030 3.990 3.960 -0.000 0.000 0.228 119 G C -0.363 174.614 174.900 0.128 0.000 1.150 119 G CA 0.476 45.645 45.100 0.116 0.000 0.857 119 G HN 1.081 nan 8.290 nan 0.000 0.512 120 D N -0.736 119.733 120.400 0.115 0.000 7.496 120 D HA -0.178 4.462 4.640 -0.000 0.000 0.252 120 D C 1.215 177.617 176.300 0.170 0.000 2.088 120 D CA 0.895 54.954 54.000 0.099 0.000 1.915 120 D CB -0.655 40.168 40.800 0.037 0.000 0.793 120 D HN 0.720 nan 8.370 nan 0.000 0.499 121 L N 2.382 123.720 121.223 0.191 0.000 2.307 121 L HA 0.158 4.498 4.340 -0.000 0.000 0.211 121 L C 2.154 179.138 176.870 0.190 0.000 1.099 121 L CA 0.061 55.078 54.840 0.294 0.000 0.816 121 L CB -0.401 41.828 42.059 0.284 0.000 0.952 121 L HN 0.605 nan 8.230 nan 0.000 0.455 122 Y N 1.348 121.514 120.300 -0.223 0.000 2.333 122 Y HA -0.276 4.274 4.550 -0.000 0.000 0.290 122 Y C 2.848 178.523 175.900 -0.374 0.000 1.144 122 Y CA 1.772 59.473 58.100 -0.664 0.000 1.228 122 Y CB -0.046 37.996 38.460 -0.696 0.000 0.985 122 Y HN 0.368 nan 8.280 nan 0.000 0.542 123 Q N -0.607 118.997 119.800 -0.326 0.000 2.181 123 Q HA -0.233 4.107 4.340 -0.000 0.000 0.205 123 Q C 0.596 176.282 176.000 -0.522 0.000 0.980 123 Q CA 1.658 57.173 55.803 -0.481 0.000 0.862 123 Q CB -0.242 28.159 28.738 -0.562 0.000 0.905 123 Q HN 0.691 nan 8.270 nan 0.000 0.429 124 Y N -0.347 119.862 120.300 -0.152 0.000 2.537 124 Y HA 0.357 4.907 4.550 -0.000 0.000 0.303 124 Y C 0.278 176.137 175.900 -0.068 0.000 1.176 124 Y CA -0.191 57.845 58.100 -0.106 0.000 1.273 124 Y CB -0.031 38.362 38.460 -0.111 0.000 1.110 124 Y HN 0.048 nan 8.280 nan 0.000 0.518 125 A N 0.799 123.586 122.820 -0.055 0.000 2.451 125 A HA 0.578 4.898 4.320 -0.000 0.000 0.266 125 A C 0.970 178.555 177.584 0.002 0.000 1.119 125 A CA 0.952 53.005 52.037 0.028 0.000 0.786 125 A CB -0.597 18.297 19.000 -0.175 0.000 1.061 125 A HN 0.587 nan 8.150 nan 0.000 0.503 126 G N 1.349 110.190 108.800 0.068 0.000 2.320 126 G HA2 0.383 4.343 3.960 -0.000 0.000 0.274 126 G HA3 0.383 4.343 3.960 -0.000 0.000 0.274 126 G C -0.167 174.775 174.900 0.071 0.000 1.324 126 G CA -0.179 44.951 45.100 0.050 0.000 0.957 126 G HN 1.417 nan 8.290 nan 0.000 0.481 127 I N -0.960 119.649 120.570 0.065 0.000 2.671 127 I HA 0.635 4.805 4.170 -0.000 0.000 0.175 127 I C 1.033 177.194 176.117 0.074 0.000 1.409 127 I CA -0.248 61.099 61.300 0.078 0.000 0.573 127 I CB -0.203 37.843 38.000 0.077 0.000 1.881 127 I HN 0.527 nan 8.210 nan 0.000 1.051 128 E N 0.428 120.679 120.200 0.085 0.000 1.855 128 E HA 0.029 4.379 4.350 -0.000 0.000 0.259 128 E C -0.040 176.611 176.600 0.085 0.000 1.229 128 E CA 0.487 56.946 56.400 0.099 0.000 1.042 128 E CB -0.459 29.330 29.700 0.149 0.000 1.079 128 E HN 0.698 nan 8.360 nan 0.000 0.434 129 T N 0.677 115.267 114.554 0.059 0.000 3.085 129 T HA 0.241 4.591 4.350 -0.000 0.000 0.264 129 T C 0.128 174.858 174.700 0.049 0.000 1.019 129 T CA -0.523 61.626 62.100 0.082 0.000 0.910 129 T CB 0.198 69.135 68.868 0.114 0.000 1.059 129 T HN 0.061 nan 8.240 nan 0.000 0.542 130 L N 1.862 123.055 121.223 -0.050 0.000 2.322 130 L HA 0.567 4.907 4.340 -0.000 0.000 0.279 130 L C 1.190 178.075 176.870 0.026 0.000 1.036 130 L CA 0.078 54.817 54.840 -0.169 0.000 0.807 130 L CB 1.827 43.676 42.059 -0.350 0.000 1.226 130 L HN 0.130 nan 8.230 nan 0.000 0.433 131 T N -0.156 114.520 114.554 0.203 0.000 2.999 131 T HA 0.267 4.617 4.350 -0.000 0.000 0.247 131 T C 0.416 175.150 174.700 0.057 0.000 1.012 131 T CA 0.051 62.233 62.100 0.138 0.000 1.048 131 T CB 0.172 69.112 68.868 0.120 0.000 1.020 131 T HN 0.423 nan 8.240 nan 0.000 0.478 132 N N 2.501 121.205 118.700 0.006 0.000 2.314 132 N HA 0.372 5.112 4.740 -0.000 0.000 0.304 132 N C -3.101 172.321 175.510 -0.146 0.000 1.073 132 N CA -1.836 51.104 53.050 -0.183 0.000 0.822 132 N CB 1.607 39.820 38.487 -0.456 0.000 1.280 132 N HN 0.073 nan 8.380 nan 0.000 0.489 133 P HA 0.134 nan 4.420 nan 0.000 0.271 133 P C 0.181 177.415 177.300 -0.110 0.000 1.226 133 P CA -0.044 62.973 63.100 -0.138 0.000 0.765 133 P CB 0.793 32.453 31.700 -0.066 0.000 0.835 134 L N 5.107 126.260 121.223 -0.116 0.000 2.474 134 L HA 0.216 4.556 4.340 -0.000 0.000 0.259 134 L C -1.650 175.187 176.870 -0.055 0.000 1.232 134 L CA -1.863 52.925 54.840 -0.088 0.000 0.821 134 L CB -0.896 41.099 42.059 -0.106 0.000 1.108 134 L HN 0.225 nan 8.230 nan 0.000 0.495 135 P HA 0.086 nan 4.420 nan 0.000 0.269 135 P C -2.443 174.868 177.300 0.018 0.000 1.209 135 P CA -0.939 62.176 63.100 0.025 0.000 0.776 135 P CB -0.318 31.424 31.700 0.070 0.000 0.876 136 P HA 0.035 nan 4.420 nan 0.000 0.261 136 P C -0.475 176.852 177.300 0.044 0.000 1.183 136 P CA 0.954 64.076 63.100 0.037 0.000 0.761 136 P CB 0.248 31.976 31.700 0.048 0.000 0.785 137 I N 3.448 124.035 120.570 0.028 0.000 2.389 137 I HA 0.237 4.407 4.170 -0.000 0.000 0.288 137 I C -0.068 176.073 176.117 0.040 0.000 0.999 137 I CA -1.064 60.256 61.300 0.033 0.000 1.129 137 I CB 2.099 40.103 38.000 0.007 0.000 1.288 137 I HN -0.010 nan 8.210 nan 0.000 0.444 138 V N 5.766 125.715 119.914 0.058 0.000 2.370 138 V HA 0.570 4.690 4.120 -0.000 0.000 0.283 138 V C 0.319 176.454 176.094 0.068 0.000 1.023 138 V CA -0.495 61.843 62.300 0.063 0.000 0.857 138 V CB 1.435 33.299 31.823 0.069 0.000 0.985 138 V HN 0.815 nan 8.190 nan 0.000 0.443 139 A N 5.018 127.860 122.820 0.037 0.000 2.394 139 A HA 0.634 4.954 4.320 -0.000 0.000 0.333 139 A C -0.345 177.257 177.584 0.030 0.000 1.397 139 A CA -0.465 51.574 52.037 0.003 0.000 0.884 139 A CB 1.071 19.951 19.000 -0.200 0.000 1.147 139 A HN 1.083 nan 8.150 nan 0.000 0.505 140 V N 3.760 123.762 119.914 0.147 0.000 2.408 140 V HA 0.269 4.389 4.120 -0.000 0.000 0.267 140 V C 0.110 176.372 176.094 0.279 0.000 1.047 140 V CA -0.501 61.899 62.300 0.167 0.000 0.937 140 V CB 0.701 32.606 31.823 0.136 0.000 0.999 140 V HN 0.830 nan 8.190 nan 0.000 0.472 141 N N 4.194 123.028 118.700 0.223 0.000 2.479 141 N HA 0.294 5.034 4.740 -0.000 0.000 0.285 141 N C 0.370 175.998 175.510 0.197 0.000 1.075 141 N CA -0.205 53.021 53.050 0.293 0.000 0.967 141 N CB 1.914 40.531 38.487 0.217 0.000 1.137 141 N HN 0.777 nan 8.380 nan 0.000 0.472 142 T N 0.825 115.482 114.554 0.173 0.000 2.969 142 T HA 0.096 4.446 4.350 -0.000 0.000 0.250 142 T C 0.099 174.853 174.700 0.090 0.000 1.021 142 T CA 0.515 62.678 62.100 0.105 0.000 1.003 142 T CB 0.346 69.256 68.868 0.070 0.000 1.040 142 T HN 0.409 nan 8.240 nan 0.000 0.492 143 T N 2.100 116.721 114.554 0.111 0.000 2.823 143 T HA 0.629 4.979 4.350 -0.000 0.000 0.279 143 T C -0.434 174.335 174.700 0.115 0.000 0.998 143 T CA -0.529 61.629 62.100 0.098 0.000 0.994 143 T CB 1.374 70.297 68.868 0.092 0.000 0.960 143 T HN 0.088 nan 8.240 nan 0.000 0.448 144 A N 2.520 125.393 122.820 0.089 0.000 3.078 144 A HA 0.636 4.956 4.320 -0.000 0.000 0.279 144 A C 1.166 178.811 177.584 0.101 0.000 1.594 144 A CA -0.002 52.090 52.037 0.090 0.000 1.301 144 A CB -0.717 18.314 19.000 0.053 0.000 1.162 144 A HN 1.024 nan 8.150 nan 0.000 0.585 145 G N -0.352 108.535 108.800 0.146 0.000 3.083 145 G HA2 0.015 3.975 3.960 -0.000 0.000 0.210 145 G HA3 0.015 3.975 3.960 -0.000 0.000 0.210 145 G C 1.228 176.300 174.900 0.288 0.000 1.571 145 G CA 0.879 46.076 45.100 0.162 0.000 0.727 145 G HN 0.595 nan 8.290 nan 0.000 0.988 146 T N -0.553 114.179 114.554 0.297 0.000 2.814 146 T HA 0.373 4.723 4.350 -0.000 0.000 0.254 146 T C 1.961 176.901 174.700 0.399 0.000 1.037 146 T CA 1.960 64.281 62.100 0.368 0.000 1.143 146 T CB -0.279 68.749 68.868 0.267 0.000 0.866 146 T HN 1.751 nan 8.240 nan 0.000 0.431 147 A N 0.535 123.535 122.820 0.301 0.000 2.945 147 A HA -0.211 4.109 4.320 -0.000 0.000 0.251 147 A C 1.656 179.325 177.584 0.141 0.000 1.355 147 A CA 1.061 53.229 52.037 0.220 0.000 0.905 147 A CB -2.585 16.578 19.000 0.271 0.000 1.104 147 A HN 0.519 nan 8.150 nan 0.000 0.733 148 S N 0.318 116.130 115.700 0.188 0.000 2.474 148 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 148 S C 1.741 176.320 174.600 -0.035 0.000 0.997 148 S CA 1.091 59.372 58.200 0.135 0.000 0.949 148 S CB -0.220 63.124 63.200 0.240 0.000 0.766 148 S HN 0.962 nan 8.310 nan 0.000 0.517 149 E N 0.819 120.914 120.200 -0.175 0.000 2.516 149 E HA 0.007 4.357 4.350 -0.000 0.000 0.199 149 E C 1.026 177.537 176.600 -0.148 0.000 1.069 149 E CA 0.434 56.640 56.400 -0.322 0.000 0.876 149 E CB -0.030 29.438 29.700 -0.388 0.000 0.843 149 E HN 0.377 nan 8.360 nan 0.000 0.530 150 V N 0.194 120.041 119.914 -0.112 0.000 3.372 150 V HA 0.119 4.239 4.120 -0.000 0.000 0.304 150 V C -0.030 175.950 176.094 -0.189 0.000 1.530 150 V CA 0.219 62.444 62.300 -0.124 0.000 1.080 150 V CB 1.003 32.765 31.823 -0.101 0.000 0.929 150 V HN 0.194 nan 8.190 nan 0.000 0.455 151 T N 0.410 114.860 114.554 -0.172 0.000 2.925 151 T HA 0.309 4.659 4.350 -0.000 0.000 0.285 151 T C 1.115 175.672 174.700 -0.238 0.000 1.021 151 T CA -0.523 61.434 62.100 -0.238 0.000 1.042 151 T CB 1.350 70.148 68.868 -0.116 0.000 1.037 151 T HN 0.473 nan 8.240 nan 0.000 0.481 152 R N 2.200 122.458 120.500 -0.404 0.000 2.310 152 R HA 0.087 4.427 4.340 -0.000 0.000 0.202 152 R C -0.430 175.681 176.300 -0.315 0.000 0.933 152 R CA 0.317 56.204 56.100 -0.354 0.000 1.054 152 R CB -0.334 29.741 30.300 -0.375 0.000 0.985 152 R HN 0.650 nan 8.270 nan 0.000 0.489 153 H N -0.309 118.734 119.070 -0.046 0.000 2.472 153 H HA 0.329 4.885 4.556 -0.000 0.000 0.335 153 H C -0.881 174.427 175.328 -0.032 0.000 1.136 153 H CA -0.581 55.455 56.048 -0.021 0.000 1.264 153 H CB 1.817 31.591 29.762 0.020 0.000 1.486 153 H HN 0.079 nan 8.280 nan 0.000 0.517 154 C N 4.441 123.790 119.300 0.082 0.000 2.547 154 C HA 0.432 4.891 4.460 -0.000 0.000 0.327 154 C C -0.765 174.165 174.990 -0.100 0.000 1.076 154 C CA -0.553 58.459 59.018 -0.011 0.000 1.390 154 C CB -0.576 27.141 27.740 -0.037 0.000 1.918 154 C HN 0.694 nan 8.230 nan 0.000 0.438 155 V N 8.835 128.674 119.914 -0.126 0.000 2.334 155 V HA 0.622 4.742 4.120 -0.000 0.000 0.281 155 V C -0.878 175.034 176.094 -0.302 0.000 1.016 155 V CA -0.208 61.945 62.300 -0.245 0.000 0.832 155 V CB 0.964 32.681 31.823 -0.176 0.000 0.999 155 V HN 0.782 nan 8.190 nan 0.000 0.439 156 L N 4.831 125.706 121.223 -0.581 0.000 2.299 156 L HA 0.718 5.057 4.340 -0.000 0.000 0.268 156 L C 0.444 177.117 176.870 -0.329 0.000 1.012 156 L CA -0.414 54.167 54.840 -0.432 0.000 0.816 156 L CB 1.992 43.819 42.059 -0.387 0.000 1.355 156 L HN 0.545 nan 8.230 nan 0.000 0.457 157 T N 0.639 115.174 114.554 -0.032 0.000 2.823 157 T HA 0.285 4.635 4.350 -0.000 0.000 0.279 157 T C -0.069 174.781 174.700 0.250 0.000 0.998 157 T CA -0.460 61.702 62.100 0.104 0.000 0.994 157 T CB 1.207 70.106 68.868 0.051 0.000 0.960 157 T HN 0.358 nan 8.240 nan 0.000 0.448 158 N N 1.625 120.471 118.700 0.244 0.000 2.437 158 N HA 0.174 4.914 4.740 -0.000 0.000 0.243 158 N C 1.121 176.615 175.510 -0.027 0.000 1.041 158 N CA -0.216 52.852 53.050 0.030 0.000 0.940 158 N CB 0.645 38.965 38.487 -0.279 0.000 1.133 158 N HN 0.506 nan 8.380 nan 0.000 0.506 159 T N 1.451 115.994 114.554 -0.017 0.000 3.007 159 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 159 T C 1.376 176.048 174.700 -0.047 0.000 1.107 159 T CA 0.866 62.956 62.100 -0.016 0.000 1.118 159 T CB 0.037 68.907 68.868 0.002 0.000 0.889 159 T HN 0.555 nan 8.240 nan 0.000 0.506 160 E N 1.848 121.991 120.200 -0.094 0.000 2.072 160 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 160 E C 2.056 178.598 176.600 -0.096 0.000 0.985 160 E CA 1.533 57.870 56.400 -0.106 0.000 0.801 160 E CB -0.097 29.506 29.700 -0.162 0.000 0.750 160 E HN 0.611 nan 8.360 nan 0.000 0.452 161 T N -4.425 110.059 114.554 -0.116 0.000 3.084 161 T HA 0.356 4.706 4.350 -0.000 0.000 0.270 161 T C 1.117 175.801 174.700 -0.027 0.000 1.008 161 T CA 0.621 62.677 62.100 -0.074 0.000 0.900 161 T CB 0.310 69.121 68.868 -0.095 0.000 1.084 161 T HN 0.265 nan 8.240 nan 0.000 0.538 162 K N -0.818 119.570 120.400 -0.020 0.000 3.445 162 K HA -0.060 4.260 4.320 -0.000 0.000 0.316 162 K C 0.755 177.374 176.600 0.031 0.000 1.278 162 K CA 1.707 57.998 56.287 0.007 0.000 0.976 162 K CB -2.798 29.706 32.500 0.006 0.000 1.238 162 K HN 1.740 nan 8.250 nan 0.000 0.430 163 V N -0.112 119.828 119.914 0.043 0.000 2.973 163 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 163 V C 0.539 176.710 176.094 0.129 0.000 1.066 163 V CA -0.651 61.697 62.300 0.080 0.000 1.021 163 V CB 1.249 33.128 31.823 0.093 0.000 1.076 163 V HN 0.389 nan 8.190 nan 0.000 0.462 164 K N 2.320 122.792 120.400 0.120 0.000 2.130 164 K HA 0.701 5.021 4.320 -0.000 0.000 0.268 164 K C -1.201 175.533 176.600 0.224 0.000 0.983 164 K CA -0.163 56.192 56.287 0.114 0.000 0.893 164 K CB 1.499 33.987 32.500 -0.021 0.000 1.066 164 K HN 0.706 nan 8.250 nan 0.000 0.450 165 F N -0.660 119.348 119.950 0.097 0.000 2.561 165 F HA 0.666 5.193 4.527 -0.000 0.000 0.321 165 F C -0.896 174.943 175.800 0.065 0.000 1.065 165 F CA -1.269 56.802 58.000 0.118 0.000 0.934 165 F CB 0.814 39.963 39.000 0.249 0.000 1.215 165 F HN 0.056 nan 8.300 nan 0.000 0.471 166 V N 3.427 123.389 119.914 0.080 0.000 2.555 166 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 166 V C -0.279 175.872 176.094 0.095 0.000 1.038 166 V CA -0.820 61.475 62.300 -0.008 0.000 0.887 166 V CB 1.800 33.627 31.823 0.006 0.000 0.991 166 V HN 0.778 nan 8.190 nan 0.000 0.434 167 I N 4.029 124.636 120.570 0.061 0.000 2.428 167 I HA 0.337 4.507 4.170 -0.000 0.000 0.279 167 I C -0.579 175.577 176.117 0.066 0.000 1.040 167 I CA -0.553 60.796 61.300 0.082 0.000 1.171 167 I CB 1.654 39.698 38.000 0.073 0.000 1.312 167 I HN 0.311 nan 8.210 nan 0.000 0.470 168 V N 4.977 124.947 119.914 0.094 0.000 2.385 168 V HA 0.477 4.597 4.120 -0.000 0.000 0.269 168 V C 0.198 176.310 176.094 0.030 0.000 1.043 168 V CA 0.031 62.392 62.300 0.101 0.000 0.906 168 V CB 1.073 33.000 31.823 0.174 0.000 0.995 168 V HN 0.770 nan 8.190 nan 0.000 0.467 169 S N 4.907 120.588 115.700 -0.031 0.000 2.542 169 S HA 0.303 4.773 4.470 -0.000 0.000 0.276 169 S C 0.237 174.795 174.600 -0.070 0.000 1.148 169 S CA -0.702 57.468 58.200 -0.050 0.000 0.886 169 S CB 1.196 64.300 63.200 -0.159 0.000 1.109 169 S HN 0.817 nan 8.310 nan 0.000 0.458 170 W N 4.558 125.817 121.300 -0.068 0.000 2.525 170 W HA 0.021 4.681 4.660 -0.000 0.000 0.259 170 W C 0.796 177.277 176.519 -0.063 0.000 1.253 170 W CA 0.492 57.792 57.345 -0.074 0.000 1.262 170 W CB -0.600 28.829 29.460 -0.051 0.000 1.122 170 W HN 0.661 nan 8.180 nan 0.000 0.607 171 R N 0.845 120.885 120.500 -0.766 0.000 2.240 171 R HA 0.018 4.358 4.340 -0.000 0.000 0.203 171 R C 1.549 177.649 176.300 -0.333 0.000 1.011 171 R CA 0.971 56.637 56.100 -0.723 0.000 1.007 171 R CB -0.416 29.353 30.300 -0.884 0.000 0.911 171 R HN 0.321 nan 8.270 nan 0.000 0.468 172 N N 0.232 118.782 118.700 -0.249 0.000 2.512 172 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 172 N C -0.413 175.026 175.510 -0.119 0.000 1.073 172 N CA -0.086 52.868 53.050 -0.160 0.000 0.911 172 N CB 0.125 38.533 38.487 -0.132 0.000 0.964 172 N HN -0.061 nan 8.380 nan 0.000 0.447 173 L N 2.178 123.336 121.223 -0.108 0.000 2.584 173 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 173 L C -1.875 174.959 176.870 -0.061 0.000 1.195 173 L CA -1.402 53.394 54.840 -0.075 0.000 0.920 173 L CB -0.308 41.736 42.059 -0.026 0.000 1.173 173 L HN -0.063 nan 8.230 nan 0.000 0.489 174 P HA 0.140 nan 4.420 nan 0.000 0.269 174 P C 0.459 177.752 177.300 -0.012 0.000 1.215 174 P CA -0.108 62.972 63.100 -0.034 0.000 0.780 174 P CB 0.603 32.278 31.700 -0.042 0.000 0.898 175 S N -0.253 115.450 115.700 0.006 0.000 2.345 175 S HA -0.008 4.462 4.470 -0.000 0.000 0.220 175 S C 0.817 175.438 174.600 0.034 0.000 1.031 175 S CA 0.896 59.111 58.200 0.024 0.000 0.996 175 S CB -0.105 63.115 63.200 0.033 0.000 0.882 175 S HN 0.290 nan 8.310 nan 0.000 0.445 176 V N 1.857 121.801 119.914 0.049 0.000 2.656 176 V HA 0.592 4.712 4.120 -0.000 0.000 0.307 176 V C -0.346 175.790 176.094 0.070 0.000 1.051 176 V CA -0.813 61.536 62.300 0.082 0.000 0.893 176 V CB 1.987 33.895 31.823 0.143 0.000 0.999 176 V HN 0.419 nan 8.190 nan 0.000 0.426 177 S N 4.956 120.705 115.700 0.081 0.000 2.501 177 S HA 0.840 5.310 4.470 -0.000 0.000 0.301 177 S C -0.949 173.745 174.600 0.156 0.000 1.096 177 S CA -0.630 57.612 58.200 0.070 0.000 1.063 177 S CB 1.528 64.746 63.200 0.031 0.000 1.042 177 S HN 0.525 nan 8.310 nan 0.000 0.494 178 I N 2.822 123.474 120.570 0.138 0.000 2.468 178 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 178 I C -0.664 175.559 176.117 0.177 0.000 1.039 178 I CA -0.543 60.867 61.300 0.183 0.000 1.074 178 I CB 1.795 39.873 38.000 0.132 0.000 1.228 178 I HN 0.652 nan 8.210 nan 0.000 0.436 179 N N 5.027 123.870 118.700 0.239 0.000 2.800 179 N HA 0.161 4.901 4.740 -0.000 0.000 0.240 179 N C -1.239 174.411 175.510 0.234 0.000 1.096 179 N CA -0.357 52.833 53.050 0.232 0.000 0.877 179 N CB 1.322 39.967 38.487 0.263 0.000 1.138 179 N HN 0.517 nan 8.380 nan 0.000 0.509 180 D N 2.414 122.909 120.400 0.160 0.000 2.412 180 D HA 0.237 4.877 4.640 -0.000 0.000 0.224 180 D C -1.451 174.899 176.300 0.084 0.000 1.093 180 D CA -2.134 51.941 54.000 0.124 0.000 0.850 180 D CB 1.682 42.536 40.800 0.091 0.000 1.046 180 D HN 0.209 nan 8.370 nan 0.000 0.507 181 P HA -0.108 nan 4.420 nan 0.000 0.226 181 P C 1.434 178.738 177.300 0.006 0.000 1.153 181 P CA 0.114 63.213 63.100 -0.002 0.000 0.777 181 P CB 0.541 32.194 31.700 -0.079 0.000 0.794 182 L N -1.251 119.986 121.223 0.023 0.000 2.362 182 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 182 L C 2.065 178.953 176.870 0.030 0.000 1.134 182 L CA 1.384 56.238 54.840 0.023 0.000 0.807 182 L CB -1.388 40.690 42.059 0.032 0.000 0.927 182 L HN -0.064 nan 8.230 nan 0.000 0.447 183 L N -1.665 119.583 121.223 0.042 0.000 2.567 183 L HA 0.093 4.433 4.340 -0.000 0.000 0.225 183 L C 1.775 178.668 176.870 0.039 0.000 1.119 183 L CA 0.966 55.834 54.840 0.047 0.000 0.871 183 L CB -0.419 41.679 42.059 0.065 0.000 1.036 183 L HN 0.257 nan 8.230 nan 0.000 0.459 184 M N -2.263 117.356 119.600 0.031 0.000 2.333 184 M HA 0.152 4.632 4.480 -0.000 0.000 0.257 184 M C 1.717 178.026 176.300 0.015 0.000 1.078 184 M CA 0.362 55.678 55.300 0.027 0.000 1.005 184 M CB 0.279 32.894 32.600 0.026 0.000 1.444 184 M HN 0.043 nan 8.290 nan 0.000 0.496 185 I N 0.964 121.540 120.570 0.010 0.000 2.530 185 I HA -0.163 4.007 4.170 -0.000 0.000 0.257 185 I C 2.289 178.410 176.117 0.007 0.000 1.179 185 I CA 1.219 62.521 61.300 0.004 0.000 1.440 185 I CB -0.394 37.607 38.000 0.002 0.000 1.087 185 I HN 0.390 nan 8.210 nan 0.000 0.440 186 G N 0.676 109.482 108.800 0.011 0.000 2.813 186 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.209 186 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.209 186 G C 0.587 175.493 174.900 0.011 0.000 1.150 186 G CA -0.276 44.830 45.100 0.010 0.000 0.785 186 G HN 0.271 nan 8.290 nan 0.000 0.535 187 K N 1.767 122.175 120.400 0.013 0.000 2.416 187 K HA 0.212 4.532 4.320 -0.000 0.000 0.283 187 K C -2.448 174.159 176.600 0.011 0.000 1.037 187 K CA -1.257 55.039 56.287 0.014 0.000 0.995 187 K CB 0.679 33.191 32.500 0.019 0.000 0.938 187 K HN 0.044 nan 8.250 nan 0.000 0.475 188 P HA -0.016 nan 4.420 nan 0.000 0.272 188 P C 0.351 177.656 177.300 0.008 0.000 1.223 188 P CA -0.091 63.014 63.100 0.008 0.000 0.784 188 P CB 0.851 32.556 31.700 0.008 0.000 0.923 189 A N 2.961 125.785 122.820 0.006 0.000 1.915 189 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 189 A C 2.141 179.728 177.584 0.004 0.000 1.198 189 A CA 2.718 54.758 52.037 0.005 0.000 0.647 189 A CB -1.770 17.232 19.000 0.003 0.000 0.825 189 A HN 0.584 nan 8.150 nan 0.000 0.456 190 A N -0.916 121.907 122.820 0.005 0.000 1.898 190 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 190 A C 2.180 179.768 177.584 0.006 0.000 1.181 190 A CA 1.469 53.509 52.037 0.004 0.000 0.620 190 A CB -0.495 18.508 19.000 0.004 0.000 0.819 190 A HN 0.538 nan 8.150 nan 0.000 0.442 191 L N 0.320 121.550 121.223 0.011 0.000 2.093 191 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 191 L C 2.808 179.688 176.870 0.017 0.000 1.085 191 L CA 2.591 57.441 54.840 0.017 0.000 0.755 191 L CB -0.907 41.164 42.059 0.020 0.000 0.904 191 L HN 0.633 nan 8.230 nan 0.000 0.435 192 T N -2.200 112.362 114.554 0.013 0.000 2.904 192 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 192 T C 1.893 176.597 174.700 0.007 0.000 1.059 192 T CA 1.032 63.140 62.100 0.013 0.000 1.137 192 T CB -0.156 68.719 68.868 0.011 0.000 0.879 192 T HN 0.362 nan 8.240 nan 0.000 0.467 193 A N 1.592 124.413 122.820 0.002 0.000 1.873 193 A HA 0.391 4.711 4.320 -0.000 0.000 0.215 193 A C 2.848 180.424 177.584 -0.014 0.000 1.186 193 A CA 1.823 53.856 52.037 -0.006 0.000 0.616 193 A CB -1.451 17.544 19.000 -0.008 0.000 0.823 193 A HN 0.783 nan 8.150 nan 0.000 0.442 194 A N -0.268 122.546 122.820 -0.010 0.000 1.898 194 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 194 A C 2.415 179.987 177.584 -0.020 0.000 1.181 194 A CA 2.469 54.495 52.037 -0.020 0.000 0.620 194 A CB -1.351 17.646 19.000 -0.006 0.000 0.819 194 A HN 0.722 nan 8.150 nan 0.000 0.442 195 T N -2.714 111.844 114.554 0.007 0.000 2.904 195 T HA 0.066 4.416 4.350 -0.000 0.000 0.267 195 T C 1.891 176.593 174.700 0.004 0.000 1.059 195 T CA 1.390 63.504 62.100 0.024 0.000 1.137 195 T CB -0.774 68.125 68.868 0.051 0.000 0.879 195 T HN 0.384 nan 8.240 nan 0.000 0.467 196 G N 1.757 110.556 108.800 -0.003 0.000 2.421 196 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 196 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 196 G C 1.612 176.490 174.900 -0.037 0.000 1.171 196 G CA 0.916 46.011 45.100 -0.008 0.000 0.775 196 G HN 0.308 nan 8.290 nan 0.000 0.543 197 M N 0.949 120.516 119.600 -0.055 0.000 2.213 197 M HA -0.029 4.451 4.480 -0.000 0.000 0.263 197 M C 2.008 178.221 176.300 -0.145 0.000 1.062 197 M CA 1.129 56.378 55.300 -0.084 0.000 1.105 197 M CB -0.914 31.636 32.600 -0.083 0.000 1.385 197 M HN 0.237 nan 8.290 nan 0.000 0.417 198 D N 0.445 120.741 120.400 -0.174 0.000 2.084 198 D HA -0.087 4.552 4.640 -0.000 0.000 0.194 198 D C 1.893 177.907 176.300 -0.477 0.000 0.990 198 D CA 1.913 55.725 54.000 -0.312 0.000 0.826 198 D CB 0.030 40.735 40.800 -0.159 0.000 0.971 198 D HN 0.251 nan 8.370 nan 0.000 0.453 199 A N 0.578 123.272 122.820 -0.210 0.000 1.940 199 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 199 A C 2.497 180.070 177.584 -0.019 0.000 1.176 199 A CA 1.071 53.080 52.037 -0.047 0.000 0.631 199 A CB -0.845 18.192 19.000 0.061 0.000 0.814 199 A HN 0.431 nan 8.150 nan 0.000 0.446 200 L N -0.592 120.599 121.223 -0.053 0.000 2.056 200 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 200 L C 2.629 179.490 176.870 -0.015 0.000 1.078 200 L CA 2.140 56.964 54.840 -0.026 0.000 0.749 200 L CB -0.683 41.354 42.059 -0.038 0.000 0.901 200 L HN 0.427 nan 8.230 nan 0.000 0.433 201 T N -1.785 112.731 114.554 -0.063 0.000 2.708 201 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 201 T C 1.573 176.333 174.700 0.100 0.000 1.037 201 T CA 1.546 63.644 62.100 -0.003 0.000 1.146 201 T CB -0.545 68.288 68.868 -0.059 0.000 0.865 201 T HN 0.530 nan 8.240 nan 0.000 0.435 202 H N 0.920 120.021 119.070 0.051 0.000 2.319 202 H HA -0.049 4.507 4.556 -0.000 0.000 0.297 202 H C 2.639 178.009 175.328 0.070 0.000 1.097 202 H CA 0.921 56.944 56.048 -0.042 0.000 1.285 202 H CB -0.153 29.590 29.762 -0.031 0.000 1.368 202 H HN 0.397 nan 8.280 nan 0.000 0.495 203 A N 0.769 123.706 122.820 0.196 0.000 1.858 203 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 203 A C 2.653 180.292 177.584 0.091 0.000 1.190 203 A CA 1.843 53.955 52.037 0.125 0.000 0.617 203 A CB -1.035 18.000 19.000 0.058 0.000 0.827 203 A HN 0.358 nan 8.150 nan 0.000 0.443 204 V N -1.072 118.877 119.914 0.058 0.000 2.358 204 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 204 V C 1.893 178.024 176.094 0.063 0.000 1.047 204 V CA 2.508 64.830 62.300 0.037 0.000 1.035 204 V CB -0.861 30.957 31.823 -0.010 0.000 0.658 204 V HN 0.598 nan 8.190 nan 0.000 0.452 205 E N 0.961 121.212 120.200 0.084 0.000 2.110 205 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 205 E C 2.355 179.002 176.600 0.079 0.000 0.988 205 E CA 1.383 57.831 56.400 0.081 0.000 0.804 205 E CB -0.338 29.424 29.700 0.103 0.000 0.745 205 E HN 0.766 nan 8.360 nan 0.000 0.458 206 A N 0.538 123.431 122.820 0.122 0.000 2.014 206 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 206 A C 1.917 179.569 177.584 0.113 0.000 1.163 206 A CA 0.885 53.002 52.037 0.133 0.000 0.652 206 A CB -0.461 18.653 19.000 0.189 0.000 0.808 206 A HN 0.316 nan 8.150 nan 0.000 0.449 207 Y N 0.914 121.191 120.300 -0.038 0.000 2.337 207 Y HA 0.013 4.563 4.550 -0.000 0.000 0.293 207 Y C 1.733 177.563 175.900 -0.116 0.000 1.123 207 Y CA 1.265 59.313 58.100 -0.087 0.000 1.201 207 Y CB -0.014 38.374 38.460 -0.121 0.000 1.011 207 Y HN 0.410 nan 8.280 nan 0.000 0.545 208 I N -2.761 117.705 120.570 -0.172 0.000 3.956 208 I HA 0.239 4.409 4.170 -0.000 0.000 0.333 208 I C 1.118 177.152 176.117 -0.138 0.000 1.302 208 I CA -0.106 61.049 61.300 -0.242 0.000 1.122 208 I CB -0.304 37.569 38.000 -0.213 0.000 1.013 208 I HN -0.033 nan 8.210 nan 0.000 0.405 209 S N 1.862 117.511 115.700 -0.086 0.000 2.560 209 S HA 0.024 4.494 4.470 -0.000 0.000 0.276 209 S C 1.304 175.854 174.600 -0.084 0.000 1.350 209 S CA 0.013 58.176 58.200 -0.061 0.000 1.024 209 S CB 0.652 63.844 63.200 -0.013 0.000 0.864 209 S HN 0.409 nan 8.310 nan 0.000 0.536 210 K N 1.456 121.800 120.400 -0.094 0.000 2.211 210 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 210 K C 0.463 177.046 176.600 -0.028 0.000 1.050 210 K CA 1.232 57.461 56.287 -0.097 0.000 0.945 210 K CB -0.135 32.256 32.500 -0.181 0.000 0.732 210 K HN 0.589 nan 8.250 nan 0.000 0.451 211 D N 0.680 121.081 120.400 0.002 0.000 2.340 211 D HA 0.081 4.721 4.640 -0.000 0.000 0.217 211 D C 0.236 176.564 176.300 0.047 0.000 1.081 211 D CA 0.062 54.130 54.000 0.112 0.000 0.842 211 D CB 0.145 41.017 40.800 0.120 0.000 0.934 211 D HN 0.097 nan 8.370 nan 0.000 0.511 212 A N 1.821 124.614 122.820 -0.046 0.000 2.483 212 A HA 0.306 4.626 4.320 -0.000 0.000 0.238 212 A C 0.682 178.103 177.584 -0.272 0.000 1.070 212 A CA -0.062 51.894 52.037 -0.134 0.000 0.770 212 A CB 0.146 19.053 19.000 -0.155 0.000 1.008 212 A HN 0.382 nan 8.150 nan 0.000 0.497 213 N N 1.021 119.508 118.700 -0.354 0.000 2.708 213 N HA 0.361 5.101 4.740 -0.000 0.000 0.257 213 N C -2.917 172.433 175.510 -0.267 0.000 1.373 213 N CA -1.744 51.020 53.050 -0.477 0.000 0.843 213 N CB 1.513 39.328 38.487 -1.120 0.000 1.503 213 N HN 0.096 nan 8.380 nan 0.000 0.504 214 P HA -0.115 nan 4.420 nan 0.000 0.217 214 P C 1.535 178.761 177.300 -0.124 0.000 1.148 214 P CA 0.745 63.773 63.100 -0.119 0.000 0.828 214 P CB 0.289 31.930 31.700 -0.099 0.000 0.783 215 V N -0.868 118.932 119.914 -0.189 0.000 2.307 215 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 215 V C 2.426 178.433 176.094 -0.145 0.000 1.045 215 V CA 2.466 64.630 62.300 -0.226 0.000 1.024 215 V CB -1.736 29.867 31.823 -0.366 0.000 0.651 215 V HN 0.163 nan 8.190 nan 0.000 0.449 216 T N -0.342 114.159 114.554 -0.089 0.000 2.720 216 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 216 T C 1.646 176.376 174.700 0.051 0.000 1.037 216 T CA 1.792 63.915 62.100 0.038 0.000 1.144 216 T CB -0.395 68.476 68.868 0.005 0.000 0.864 216 T HN 0.484 nan 8.240 nan 0.000 0.444 217 D N 1.082 121.504 120.400 0.037 0.000 2.144 217 D HA -0.011 4.629 4.640 -0.000 0.000 0.199 217 D C 2.287 178.618 176.300 0.051 0.000 0.984 217 D CA 1.089 55.174 54.000 0.141 0.000 0.834 217 D CB -0.557 40.362 40.800 0.198 0.000 0.955 217 D HN 0.396 nan 8.370 nan 0.000 0.465 218 A N 1.255 124.075 122.820 0.000 0.000 1.869 218 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 218 A C 2.352 179.921 177.584 -0.025 0.000 1.203 218 A CA 2.981 55.001 52.037 -0.028 0.000 0.638 218 A CB -1.037 17.934 19.000 -0.049 0.000 0.831 218 A HN 0.271 nan 8.150 nan 0.000 0.450 219 A N -0.609 122.214 122.820 0.006 0.000 1.877 219 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 219 A C 2.559 180.147 177.584 0.006 0.000 1.186 219 A CA 2.329 54.377 52.037 0.018 0.000 0.620 219 A CB -1.144 17.895 19.000 0.064 0.000 0.822 219 A HN 1.207 nan 8.150 nan 0.000 0.443 220 A N -0.487 122.345 122.820 0.020 0.000 1.883 220 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 220 A C 2.287 179.790 177.584 -0.136 0.000 1.186 220 A CA 1.965 54.000 52.037 -0.004 0.000 0.624 220 A CB -0.588 18.459 19.000 0.078 0.000 0.822 220 A HN 0.539 nan 8.150 nan 0.000 0.444 221 M N -1.515 117.954 119.600 -0.218 0.000 2.080 221 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 221 M C 2.499 178.689 176.300 -0.183 0.000 1.068 221 M CA 2.163 57.276 55.300 -0.313 0.000 1.109 221 M CB -0.331 32.095 32.600 -0.291 0.000 1.342 221 M HN 0.562 nan 8.290 nan 0.000 0.405 222 Q N 0.436 120.168 119.800 -0.114 0.000 2.167 222 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 222 Q C 1.884 177.846 176.000 -0.063 0.000 0.970 222 Q CA 1.944 57.698 55.803 -0.081 0.000 0.855 222 Q CB -0.208 28.496 28.738 -0.056 0.000 0.911 222 Q HN 0.470 nan 8.270 nan 0.000 0.438 223 A N 0.385 123.178 122.820 -0.046 0.000 1.865 223 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 223 A C 2.083 179.643 177.584 -0.040 0.000 1.191 223 A CA 1.660 53.688 52.037 -0.015 0.000 0.623 223 A CB -0.823 18.191 19.000 0.022 0.000 0.826 223 A HN 0.482 nan 8.150 nan 0.000 0.444 224 I N -1.095 119.427 120.570 -0.080 0.000 2.163 224 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 224 I C 2.697 178.759 176.117 -0.092 0.000 1.085 224 I CA 1.858 63.101 61.300 -0.095 0.000 1.347 224 I CB -0.312 37.594 38.000 -0.157 0.000 1.044 224 I HN 0.353 nan 8.210 nan 0.000 0.408 225 R N 1.076 121.512 120.500 -0.108 0.000 2.080 225 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 225 R C 2.347 178.585 176.300 -0.105 0.000 1.137 225 R CA 1.730 57.767 56.100 -0.105 0.000 0.943 225 R CB -0.353 29.881 30.300 -0.110 0.000 0.846 225 R HN 0.259 nan 8.270 nan 0.000 0.431 226 L N 0.180 121.344 121.223 -0.100 0.000 2.012 226 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 226 L C 2.475 179.303 176.870 -0.070 0.000 1.073 226 L CA 1.462 56.235 54.840 -0.113 0.000 0.748 226 L CB -0.412 41.617 42.059 -0.050 0.000 0.891 226 L HN 0.300 nan 8.230 nan 0.000 0.431 227 I N -0.230 120.317 120.570 -0.039 0.000 2.226 227 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 227 I C 2.737 178.834 176.117 -0.033 0.000 1.100 227 I CA 1.205 62.492 61.300 -0.023 0.000 1.374 227 I CB -0.447 37.543 38.000 -0.016 0.000 1.057 227 I HN 0.220 nan 8.210 nan 0.000 0.413 228 A N 0.600 123.391 122.820 -0.048 0.000 2.019 228 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 228 A C 2.283 179.839 177.584 -0.047 0.000 1.164 228 A CA 1.348 53.357 52.037 -0.046 0.000 0.644 228 A CB -0.419 18.549 19.000 -0.053 0.000 0.805 228 A HN 0.373 nan 8.150 nan 0.000 0.449 229 R N -1.129 119.331 120.500 -0.066 0.000 2.312 229 R HA 0.185 4.525 4.340 -0.000 0.000 0.205 229 R C 0.639 176.911 176.300 -0.047 0.000 0.904 229 R CA 0.481 56.538 56.100 -0.072 0.000 1.052 229 R CB 0.163 30.387 30.300 -0.126 0.000 1.014 229 R HN 0.493 nan 8.270 nan 0.000 0.503 230 N N -0.650 118.036 118.700 -0.024 0.000 2.272 230 N HA -0.026 4.714 4.740 -0.000 0.000 0.228 230 N C 1.242 176.768 175.510 0.026 0.000 1.206 230 N CA 0.031 53.097 53.050 0.027 0.000 0.855 230 N CB 0.346 38.882 38.487 0.081 0.000 1.248 230 N HN -0.012 nan 8.380 nan 0.000 0.476 231 L N 2.807 124.035 121.223 0.009 0.000 2.012 231 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 231 L C 2.276 179.149 176.870 0.005 0.000 1.073 231 L CA 1.770 56.614 54.840 0.006 0.000 0.748 231 L CB -0.448 41.609 42.059 -0.004 0.000 0.891 231 L HN 0.000 nan 8.230 nan 0.000 0.431 232 R N -1.125 119.376 120.500 0.001 0.000 2.091 232 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 232 R C 2.226 178.530 176.300 0.007 0.000 1.136 232 R CA 1.897 57.998 56.100 0.001 0.000 0.959 232 R CB -0.305 29.993 30.300 -0.002 0.000 0.856 232 R HN 0.451 nan 8.270 nan 0.000 0.437 233 Q N -0.289 119.519 119.800 0.014 0.000 2.119 233 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 233 Q C 2.008 178.019 176.000 0.018 0.000 0.972 233 Q CA 1.713 57.527 55.803 0.020 0.000 0.847 233 Q CB -0.147 28.612 28.738 0.034 0.000 0.903 233 Q HN 0.372 nan 8.270 nan 0.000 0.433 234 A N 0.210 123.041 122.820 0.019 0.000 1.898 234 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 234 A C 2.227 179.816 177.584 0.008 0.000 1.181 234 A CA 1.629 53.674 52.037 0.014 0.000 0.620 234 A CB -0.951 18.058 19.000 0.015 0.000 0.819 234 A HN 0.346 nan 8.150 nan 0.000 0.442 235 V N -2.428 117.490 119.914 0.007 0.000 2.719 235 V HA 0.111 4.231 4.120 -0.000 0.000 0.252 235 V C 2.339 178.436 176.094 0.004 0.000 1.065 235 V CA 1.768 64.070 62.300 0.004 0.000 1.086 235 V CB -0.839 30.985 31.823 0.002 0.000 0.700 235 V HN 0.500 nan 8.190 nan 0.000 0.467 236 A N 0.299 123.122 122.820 0.005 0.000 1.897 236 A HA 0.255 4.575 4.320 -0.000 0.000 0.215 236 A C 1.249 178.836 177.584 0.005 0.000 1.181 236 A CA 1.746 53.786 52.037 0.005 0.000 0.620 236 A CB -0.271 18.733 19.000 0.006 0.000 0.821 236 A HN 0.739 nan 8.150 nan 0.000 0.443 237 L N -1.289 119.937 121.223 0.006 0.000 2.518 237 L HA 0.593 4.932 4.340 -0.000 0.000 0.262 237 L C 0.930 177.802 176.870 0.004 0.000 0.982 237 L CA 0.341 55.184 54.840 0.005 0.000 0.873 237 L CB 1.004 43.066 42.059 0.005 0.000 1.198 237 L HN 0.125 nan 8.230 nan 0.000 0.427 238 G N 1.229 110.030 108.800 0.003 0.000 2.498 238 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 238 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 238 G C 0.993 175.892 174.900 -0.001 0.000 1.119 238 G CA 0.914 46.015 45.100 0.002 0.000 0.766 238 G HN 0.714 nan 8.290 nan 0.000 0.552 239 S N -0.131 115.569 115.700 -0.001 0.000 2.575 239 S HA 0.089 4.559 4.470 -0.000 0.000 0.215 239 S C 0.961 175.557 174.600 -0.007 0.000 0.966 239 S CA -0.415 57.783 58.200 -0.004 0.000 0.911 239 S CB -0.031 63.168 63.200 -0.002 0.000 0.780 239 S HN 0.204 nan 8.310 nan 0.000 0.514 240 N N 2.586 121.282 118.700 -0.006 0.000 2.410 240 N HA 0.102 4.842 4.740 -0.000 0.000 0.281 240 N C 0.779 176.275 175.510 -0.024 0.000 1.241 240 N CA -0.126 52.919 53.050 -0.007 0.000 0.998 240 N CB -0.229 38.261 38.487 0.004 0.000 1.376 240 N HN 0.396 nan 8.380 nan 0.000 0.490 241 L N 2.474 123.677 121.223 -0.033 0.000 2.042 241 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 241 L C 2.144 178.948 176.870 -0.110 0.000 1.076 241 L CA 1.570 56.375 54.840 -0.058 0.000 0.749 241 L CB -0.091 41.940 42.059 -0.046 0.000 0.893 241 L HN 0.665 nan 8.230 nan 0.000 0.432 242 Q N -0.756 118.979 119.800 -0.108 0.000 2.135 242 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 242 Q C 2.108 177.990 176.000 -0.196 0.000 0.981 242 Q CA 1.810 57.491 55.803 -0.203 0.000 0.856 242 Q CB -0.022 28.662 28.738 -0.091 0.000 0.902 242 Q HN 0.634 nan 8.270 nan 0.000 0.425 243 A N 0.267 123.069 122.820 -0.031 0.000 1.929 243 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 243 A C 2.010 179.585 177.584 -0.015 0.000 1.176 243 A CA 1.201 53.266 52.037 0.048 0.000 0.628 243 A CB -0.324 18.704 19.000 0.047 0.000 0.816 243 A HN 0.191 nan 8.150 nan 0.000 0.444 244 R N 0.259 120.718 120.500 -0.067 0.000 2.070 244 R HA -0.084 4.256 4.340 -0.000 0.000 0.233 244 R C 2.054 178.241 176.300 -0.188 0.000 1.137 244 R CA 1.818 57.865 56.100 -0.088 0.000 0.945 244 R CB -0.627 29.632 30.300 -0.068 0.000 0.845 244 R HN 0.733 nan 8.270 nan 0.000 0.430 245 E N -1.066 118.950 120.200 -0.308 0.000 2.048 245 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 245 E C 1.917 178.022 176.600 -0.825 0.000 1.021 245 E CA 1.836 57.863 56.400 -0.622 0.000 0.825 245 E CB -0.335 28.998 29.700 -0.612 0.000 0.756 245 E HN 0.328 nan 8.360 nan 0.000 0.454 246 Y N -0.155 119.920 120.300 -0.374 0.000 2.224 246 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 246 Y C 2.338 178.153 175.900 -0.142 0.000 1.146 246 Y CA 0.865 58.847 58.100 -0.197 0.000 1.182 246 Y CB -0.331 38.099 38.460 -0.050 0.000 0.983 246 Y HN 0.099 nan 8.280 nan 0.000 0.524 247 M N -0.642 118.976 119.600 0.032 0.000 2.117 247 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 247 M C 2.467 178.762 176.300 -0.007 0.000 1.065 247 M CA 1.558 56.868 55.300 0.018 0.000 1.114 247 M CB -1.600 31.007 32.600 0.012 0.000 1.361 247 M HN 0.274 nan 8.290 nan 0.000 0.408 248 A N -0.251 122.510 122.820 -0.098 0.000 1.865 248 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 248 A C 1.945 179.545 177.584 0.026 0.000 1.191 248 A CA 1.644 53.643 52.037 -0.064 0.000 0.623 248 A CB -1.117 17.802 19.000 -0.135 0.000 0.826 248 A HN 0.441 nan 8.150 nan 0.000 0.444 249 Y N -0.080 120.214 120.300 -0.010 0.000 2.181 249 Y HA -0.061 4.489 4.550 -0.000 0.000 0.288 249 Y C 2.968 178.833 175.900 -0.059 0.000 1.146 249 Y CA 0.193 58.227 58.100 -0.110 0.000 1.164 249 Y CB -1.437 36.964 38.460 -0.099 0.000 0.982 249 Y HN 0.327 nan 8.280 nan 0.000 0.515 250 A N -0.671 122.236 122.820 0.146 0.000 1.883 250 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 250 A C 2.612 180.253 177.584 0.095 0.000 1.186 250 A CA 2.195 54.287 52.037 0.092 0.000 0.624 250 A CB -1.250 17.792 19.000 0.069 0.000 0.822 250 A HN 0.389 nan 8.150 nan 0.000 0.444 251 S N -1.027 114.736 115.700 0.104 0.000 2.399 251 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 251 S C 1.889 176.579 174.600 0.151 0.000 1.022 251 S CA 1.444 59.730 58.200 0.144 0.000 0.983 251 S CB -0.466 62.816 63.200 0.136 0.000 0.803 251 S HN 0.483 nan 8.310 nan 0.000 0.480 252 L N 1.439 122.722 121.223 0.101 0.000 2.027 252 L HA 0.118 4.458 4.340 -0.000 0.000 0.206 252 L C 2.087 178.979 176.870 0.037 0.000 1.074 252 L CA 1.675 56.550 54.840 0.059 0.000 0.745 252 L CB -0.665 41.398 42.059 0.007 0.000 0.898 252 L HN 0.348 nan 8.230 nan 0.000 0.433 253 L N -0.387 120.854 121.223 0.030 0.000 2.042 253 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 253 L C 2.691 179.605 176.870 0.073 0.000 1.076 253 L CA 1.291 56.148 54.840 0.028 0.000 0.749 253 L CB -0.967 41.099 42.059 0.013 0.000 0.893 253 L HN 0.398 nan 8.230 nan 0.000 0.432 254 A N 0.180 123.077 122.820 0.129 0.000 1.933 254 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 254 A C 2.394 180.154 177.584 0.294 0.000 1.175 254 A CA 1.747 53.918 52.037 0.223 0.000 0.628 254 A CB -1.200 17.969 19.000 0.282 0.000 0.814 254 A HN 0.460 nan 8.150 nan 0.000 0.444 255 G N -0.518 108.401 108.800 0.198 0.000 2.414 255 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 255 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 255 G C 1.606 176.348 174.900 -0.264 0.000 1.188 255 G CA 1.119 46.195 45.100 -0.039 0.000 0.783 255 G HN 0.470 nan 8.290 nan 0.000 0.537 256 M N 0.880 120.402 119.600 -0.129 0.000 2.346 256 M HA 0.002 4.482 4.480 -0.000 0.000 0.263 256 M C 2.834 179.077 176.300 -0.096 0.000 1.064 256 M CA 1.152 56.359 55.300 -0.156 0.000 1.083 256 M CB -0.140 32.442 32.600 -0.031 0.000 1.399 256 M HN 0.356 nan 8.290 nan 0.000 0.435 257 A N 0.622 123.441 122.820 -0.002 0.000 1.843 257 A HA -0.094 4.226 4.320 -0.000 0.000 0.213 257 A C 1.899 179.516 177.584 0.055 0.000 1.202 257 A CA 1.118 53.200 52.037 0.074 0.000 0.607 257 A CB -0.896 18.182 19.000 0.130 0.000 0.847 257 A HN 0.595 nan 8.150 nan 0.000 0.445 258 F N 0.765 120.708 119.950 -0.011 0.000 2.259 258 F HA -0.031 4.495 4.527 -0.000 0.000 0.298 258 F C 1.668 177.457 175.800 -0.018 0.000 1.088 258 F CA 1.279 59.261 58.000 -0.030 0.000 1.358 258 F CB -0.676 38.265 39.000 -0.099 0.000 1.040 258 F HN 0.292 nan 8.300 nan 0.000 0.505 259 N N 0.815 119.000 118.700 -0.859 0.000 2.334 259 N HA -0.245 4.495 4.740 -0.000 0.000 0.187 259 N C 0.551 175.902 175.510 -0.264 0.000 1.016 259 N CA 1.704 54.383 53.050 -0.619 0.000 0.879 259 N CB -0.259 37.841 38.487 -0.646 0.000 0.965 259 N HN 0.601 nan 8.380 nan 0.000 0.438 260 N N -1.201 117.402 118.700 -0.162 0.000 2.360 260 N HA 0.183 4.923 4.740 -0.000 0.000 0.211 260 N C 0.994 176.539 175.510 0.059 0.000 1.147 260 N CA 0.182 53.203 53.050 -0.048 0.000 0.866 260 N CB 0.424 38.870 38.487 -0.069 0.000 1.206 260 N HN 0.092 nan 8.380 nan 0.000 0.478 261 A N 0.300 123.161 122.820 0.069 0.000 2.197 261 A HA 0.256 4.576 4.320 -0.000 0.000 0.210 261 A C 0.137 177.788 177.584 0.111 0.000 1.180 261 A CA -0.005 52.081 52.037 0.082 0.000 0.846 261 A CB 0.044 19.080 19.000 0.060 0.000 0.884 261 A HN 0.193 nan 8.150 nan 0.000 0.487 262 N N -1.887 116.912 118.700 0.165 0.000 6.891 262 N HA -0.152 4.588 4.740 -0.000 0.000 0.420 262 N C -0.426 175.177 175.510 0.155 0.000 0.939 262 N CA 1.274 54.445 53.050 0.202 0.000 1.300 262 N CB -0.845 37.739 38.487 0.163 0.000 0.824 262 N HN 0.265 nan 8.380 nan 0.000 0.284 263 L N -0.782 120.501 121.223 0.100 0.000 2.798 263 L HA 0.869 5.209 4.340 -0.000 0.000 0.230 263 L C 1.522 178.441 176.870 0.081 0.000 1.868 263 L CA -0.011 54.852 54.840 0.038 0.000 2.126 263 L CB 0.668 42.647 42.059 -0.133 0.000 2.569 263 L HN 0.864 nan 8.230 nan 0.000 0.592 264 G N -2.542 106.331 108.800 0.121 0.000 2.772 264 G HA2 0.204 4.164 3.960 -0.000 0.000 0.284 264 G HA3 0.204 4.164 3.960 -0.000 0.000 0.284 264 G C -0.565 174.502 174.900 0.278 0.000 1.217 264 G CA -0.252 44.939 45.100 0.152 0.000 0.831 264 G HN 0.208 nan 8.290 nan 0.000 0.523 265 Y N 0.378 120.720 120.300 0.071 0.000 2.274 265 Y HA -0.063 4.487 4.550 -0.000 0.000 0.290 265 Y C 3.130 179.005 175.900 -0.042 0.000 1.145 265 Y CA 1.100 59.210 58.100 0.016 0.000 1.203 265 Y CB -0.885 37.573 38.460 -0.004 0.000 0.984 265 Y HN 0.092 nan 8.280 nan 0.000 0.533 266 V N -0.580 119.417 119.914 0.139 0.000 2.233 266 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 266 V C 2.059 178.089 176.094 -0.107 0.000 1.050 266 V CA 2.435 64.728 62.300 -0.011 0.000 1.010 266 V CB -0.983 30.837 31.823 -0.005 0.000 0.637 266 V HN 0.301 nan 8.190 nan 0.000 0.444 267 H N 0.113 119.119 119.070 -0.106 0.000 2.421 267 H HA 0.009 4.565 4.556 -0.000 0.000 0.298 267 H C 2.232 177.386 175.328 -0.290 0.000 1.087 267 H CA 1.551 57.451 56.048 -0.246 0.000 1.330 267 H CB -0.376 29.298 29.762 -0.146 0.000 1.388 267 H HN 0.452 nan 8.280 nan 0.000 0.526 268 A N 0.240 123.086 122.820 0.042 0.000 1.898 268 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 268 A C 2.228 179.814 177.584 0.005 0.000 1.181 268 A CA 1.700 53.775 52.037 0.063 0.000 0.620 268 A CB -0.422 18.621 19.000 0.071 0.000 0.819 268 A HN 0.331 nan 8.150 nan 0.000 0.442 269 M N -0.712 118.839 119.600 -0.082 0.000 2.236 269 M HA 0.026 4.506 4.480 -0.000 0.000 0.266 269 M C 2.430 178.758 176.300 0.046 0.000 1.070 269 M CA 1.107 56.368 55.300 -0.064 0.000 1.137 269 M CB -0.258 32.086 32.600 -0.426 0.000 1.378 269 M HN 0.409 nan 8.290 nan 0.000 0.426 270 A N -0.296 122.464 122.820 -0.101 0.000 2.019 270 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 270 A C 1.622 179.228 177.584 0.037 0.000 1.164 270 A CA 1.528 53.498 52.037 -0.111 0.000 0.644 270 A CB -1.191 17.584 19.000 -0.374 0.000 0.805 270 A HN 0.577 nan 8.150 nan 0.000 0.449 271 H N -1.049 118.095 119.070 0.123 0.000 2.462 271 H HA -0.056 4.500 4.556 -0.000 0.000 0.292 271 H C 2.088 177.494 175.328 0.129 0.000 1.049 271 H CA 0.922 57.057 56.048 0.145 0.000 1.334 271 H CB 0.253 30.096 29.762 0.134 0.000 1.404 271 H HN 0.438 nan 8.280 nan 0.000 0.544 272 Q N 0.573 120.525 119.800 0.253 0.000 2.137 272 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 272 Q C 2.399 178.513 176.000 0.190 0.000 0.960 272 Q CA 0.667 56.594 55.803 0.207 0.000 0.847 272 Q CB -0.177 28.700 28.738 0.232 0.000 0.915 272 Q HN 0.514 nan 8.270 nan 0.000 0.448 273 L N -0.007 121.371 121.223 0.258 0.000 2.141 273 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 273 L C 2.272 179.290 176.870 0.248 0.000 1.094 273 L CA 1.216 56.240 54.840 0.308 0.000 0.763 273 L CB -0.755 41.496 42.059 0.320 0.000 0.908 273 L HN 0.268 nan 8.230 nan 0.000 0.437 274 G N -0.467 108.458 108.800 0.209 0.000 2.421 274 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 274 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 274 G C 1.585 176.561 174.900 0.127 0.000 1.143 274 G CA 0.635 45.846 45.100 0.185 0.000 0.784 274 G HN 0.468 nan 8.290 nan 0.000 0.541 275 G N 0.438 109.305 108.800 0.111 0.000 2.403 275 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.216 275 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.216 275 G C 1.683 176.573 174.900 -0.016 0.000 1.154 275 G CA 0.451 45.590 45.100 0.065 0.000 0.784 275 G HN 0.398 nan 8.290 nan 0.000 0.538 276 L N -1.506 119.636 121.223 -0.134 0.000 2.200 276 L HA 0.193 4.533 4.340 -0.000 0.000 0.200 276 L C 1.744 178.363 176.870 -0.419 0.000 1.072 276 L CA 0.702 55.296 54.840 -0.410 0.000 0.787 276 L CB 0.074 41.646 42.059 -0.812 0.000 0.957 276 L HN 0.244 nan 8.230 nan 0.000 0.459 277 Y N -0.562 119.774 120.300 0.059 0.000 2.531 277 Y HA 0.091 4.641 4.550 -0.000 0.000 0.249 277 Y C 0.318 176.248 175.900 0.050 0.000 1.168 277 Y CA -1.044 57.085 58.100 0.047 0.000 1.226 277 Y CB -0.636 37.855 38.460 0.051 0.000 1.177 277 Y HN 0.345 nan 8.280 nan 0.000 0.527 278 D N -1.171 119.318 120.400 0.149 0.000 2.739 278 D HA -0.327 4.313 4.640 -0.000 0.000 0.230 278 D C 0.118 176.502 176.300 0.139 0.000 1.167 278 D CA 0.582 54.657 54.000 0.124 0.000 0.640 278 D CB -1.454 39.398 40.800 0.086 0.000 1.045 278 D HN 0.440 nan 8.370 nan 0.000 0.421 279 M N -0.341 119.367 119.600 0.180 0.000 2.248 279 M HA 0.194 4.674 4.480 -0.000 0.000 0.345 279 M C -1.871 174.502 176.300 0.122 0.000 1.243 279 M CA -1.203 54.184 55.300 0.144 0.000 1.090 279 M CB 0.564 33.264 32.600 0.166 0.000 1.683 279 M HN -0.124 nan 8.290 nan 0.000 0.450 280 P HA -0.067 nan 4.420 nan 0.000 0.263 280 P C -0.208 177.154 177.300 0.104 0.000 1.175 280 P CA 0.431 63.589 63.100 0.096 0.000 0.761 280 P CB 0.353 32.090 31.700 0.062 0.000 0.794 281 H N 3.088 122.185 119.070 0.046 0.000 2.353 281 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 281 H C 2.039 177.345 175.328 -0.036 0.000 1.103 281 H CA 2.648 58.713 56.048 0.028 0.000 1.293 281 H CB -0.588 29.217 29.762 0.073 0.000 1.372 281 H HN 0.539 nan 8.280 nan 0.000 0.501 282 G N -0.114 108.662 108.800 -0.040 0.000 2.433 282 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 282 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 282 G C 1.870 176.685 174.900 -0.142 0.000 1.186 282 G CA 1.960 46.989 45.100 -0.118 0.000 0.779 282 G HN 0.511 nan 8.290 nan 0.000 0.543 283 V N -0.643 119.227 119.914 -0.073 0.000 2.427 283 V HA 0.083 4.203 4.120 -0.000 0.000 0.248 283 V C 2.985 179.031 176.094 -0.080 0.000 1.051 283 V CA 1.813 64.077 62.300 -0.060 0.000 1.048 283 V CB -1.166 30.644 31.823 -0.021 0.000 0.666 283 V HN 0.421 nan 8.190 nan 0.000 0.456 284 A N 1.382 124.146 122.820 -0.092 0.000 1.883 284 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 284 A C 2.043 179.522 177.584 -0.176 0.000 1.186 284 A CA 2.531 54.515 52.037 -0.089 0.000 0.624 284 A CB -1.170 17.796 19.000 -0.058 0.000 0.822 284 A HN 0.683 nan 8.150 nan 0.000 0.444 285 N N -0.067 118.437 118.700 -0.325 0.000 2.120 285 N HA -0.039 4.700 4.740 -0.000 0.000 0.188 285 N C 1.939 177.329 175.510 -0.200 0.000 1.024 285 N CA 1.331 54.167 53.050 -0.357 0.000 0.852 285 N CB -0.285 37.873 38.487 -0.547 0.000 1.003 285 N HN 0.505 nan 8.380 nan 0.000 0.424 286 A N 0.585 123.308 122.820 -0.161 0.000 1.851 286 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 286 A C 2.350 179.898 177.584 -0.060 0.000 1.195 286 A CA 1.636 53.613 52.037 -0.099 0.000 0.622 286 A CB -1.205 17.746 19.000 -0.082 0.000 0.831 286 A HN 0.212 nan 8.150 nan 0.000 0.444 287 V N -0.605 119.281 119.914 -0.046 0.000 2.392 287 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 287 V C 2.258 178.379 176.094 0.045 0.000 1.059 287 V CA 2.316 64.611 62.300 -0.008 0.000 1.051 287 V CB -0.485 31.331 31.823 -0.011 0.000 0.658 287 V HN 0.410 nan 8.190 nan 0.000 0.455 288 L N -0.700 120.520 121.223 -0.006 0.000 2.179 288 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 288 L C 2.250 179.133 176.870 0.023 0.000 1.096 288 L CA 1.592 56.428 54.840 -0.007 0.000 0.779 288 L CB -1.036 40.959 42.059 -0.107 0.000 0.922 288 L HN 0.318 nan 8.230 nan 0.000 0.443 289 L N 0.319 121.530 121.223 -0.020 0.000 1.991 289 L HA -0.266 4.074 4.340 -0.000 0.000 0.221 289 L C -0.299 176.571 176.870 0.001 0.000 1.079 289 L CA 2.202 57.033 54.840 -0.015 0.000 0.778 289 L CB -1.299 40.739 42.059 -0.035 0.000 0.893 289 L HN 0.265 nan 8.230 nan 0.000 0.437 290 P HA -0.083 nan 4.420 nan 0.000 0.220 290 P C 0.949 178.149 177.300 -0.168 0.000 1.152 290 P CA 1.419 64.438 63.100 -0.136 0.000 0.812 290 P CB -0.120 31.420 31.700 -0.267 0.000 0.792 291 H N -1.183 117.869 119.070 -0.030 0.000 2.395 291 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 291 H C 1.809 177.132 175.328 -0.009 0.000 1.070 291 H CA 0.971 56.999 56.048 -0.034 0.000 1.356 291 H CB -0.735 28.985 29.762 -0.069 0.000 1.401 291 H HN -0.117 nan 8.280 nan 0.000 0.524 292 V N 0.567 120.541 119.914 0.100 0.000 2.407 292 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 292 V C 2.586 178.779 176.094 0.165 0.000 1.041 292 V CA 1.365 63.738 62.300 0.122 0.000 1.040 292 V CB -0.922 30.954 31.823 0.088 0.000 0.671 292 V HN 0.557 nan 8.190 nan 0.000 0.455 293 A N 0.672 123.569 122.820 0.128 0.000 1.873 293 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 293 A C 2.379 179.899 177.584 -0.107 0.000 1.193 293 A CA 2.572 54.707 52.037 0.164 0.000 0.629 293 A CB -0.662 18.478 19.000 0.233 0.000 0.826 293 A HN 0.524 nan 8.150 nan 0.000 0.447 294 R N -1.993 118.451 120.500 -0.093 0.000 2.083 294 R HA -0.230 4.110 4.340 -0.000 0.000 0.237 294 R C 2.103 178.338 176.300 -0.109 0.000 1.137 294 R CA 2.170 58.178 56.100 -0.152 0.000 0.951 294 R CB -0.654 29.602 30.300 -0.074 0.000 0.851 294 R HN 0.606 nan 8.270 nan 0.000 0.434 295 Y N 1.405 121.641 120.300 -0.105 0.000 2.165 295 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 295 Y C 1.633 177.469 175.900 -0.106 0.000 1.155 295 Y CA 2.092 60.150 58.100 -0.070 0.000 1.164 295 Y CB -0.262 38.195 38.460 -0.005 0.000 0.978 295 Y HN 0.196 nan 8.280 nan 0.000 0.513 296 N N 0.528 119.168 118.700 -0.100 0.000 2.396 296 N HA -0.135 4.605 4.740 -0.000 0.000 0.180 296 N C 1.980 177.325 175.510 -0.275 0.000 1.028 296 N CA 0.950 53.910 53.050 -0.151 0.000 0.893 296 N CB -0.532 38.032 38.487 0.128 0.000 0.967 296 N HN 0.505 nan 8.380 nan 0.000 0.440 297 L N 1.468 122.328 121.223 -0.606 0.000 2.034 297 L HA -0.206 4.133 4.340 -0.000 0.000 0.217 297 L C 1.942 178.615 176.870 -0.329 0.000 1.077 297 L CA 1.438 55.779 54.840 -0.832 0.000 0.769 297 L CB -0.336 41.284 42.059 -0.731 0.000 0.890 297 L HN 0.210 nan 8.230 nan 0.000 0.435 298 I N -3.023 117.394 120.570 -0.256 0.000 2.916 298 I HA -0.094 4.076 4.170 -0.000 0.000 0.267 298 I C 2.228 178.275 176.117 -0.117 0.000 1.263 298 I CA 1.195 62.396 61.300 -0.165 0.000 1.471 298 I CB -0.601 37.300 38.000 -0.166 0.000 1.089 298 I HN 0.170 nan 8.210 nan 0.000 0.468 299 A N 1.129 123.884 122.820 -0.109 0.000 2.016 299 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 299 A C 1.145 178.722 177.584 -0.013 0.000 1.162 299 A CA 1.091 53.088 52.037 -0.067 0.000 0.662 299 A CB -0.258 18.697 19.000 -0.074 0.000 0.812 299 A HN 0.576 nan 8.150 nan 0.000 0.450 300 N N -1.762 116.972 118.700 0.057 0.000 2.884 300 N HA 0.179 4.919 4.740 -0.000 0.000 0.211 300 N C -2.805 172.822 175.510 0.195 0.000 1.442 300 N CA -0.953 52.147 53.050 0.082 0.000 0.757 300 N CB 0.800 39.305 38.487 0.030 0.000 1.461 300 N HN -0.165 nan 8.380 nan 0.000 0.557 301 P HA -0.079 nan 4.420 nan 0.000 0.216 301 P C 0.831 178.221 177.300 0.151 0.000 1.150 301 P CA 1.261 64.433 63.100 0.119 0.000 0.837 301 P CB 0.624 32.341 31.700 0.028 0.000 0.786 302 E N -0.098 120.153 120.200 0.085 0.000 2.085 302 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 302 E C 1.874 178.519 176.600 0.074 0.000 0.994 302 E CA 1.339 57.776 56.400 0.060 0.000 0.801 302 E CB -0.598 29.115 29.700 0.021 0.000 0.743 302 E HN 0.271 nan 8.360 nan 0.000 0.453 303 K N -0.761 119.667 120.400 0.046 0.000 2.217 303 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 303 K C 1.711 178.336 176.600 0.040 0.000 1.051 303 K CA 0.595 56.889 56.287 0.012 0.000 0.952 303 K CB -0.066 32.254 32.500 -0.300 0.000 0.736 303 K HN 0.112 nan 8.250 nan 0.000 0.453 304 F N 0.941 120.928 119.950 0.062 0.000 2.206 304 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 304 F C 2.434 178.260 175.800 0.042 0.000 1.090 304 F CA 0.980 59.013 58.000 0.054 0.000 1.323 304 F CB -0.376 38.633 39.000 0.015 0.000 1.028 304 F HN -0.000 nan 8.300 nan 0.000 0.492 305 A N 0.077 123.014 122.820 0.195 0.000 1.908 305 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 305 A C 1.971 179.599 177.584 0.075 0.000 1.181 305 A CA 2.215 54.317 52.037 0.107 0.000 0.627 305 A CB -0.855 18.192 19.000 0.077 0.000 0.818 305 A HN 0.275 nan 8.150 nan 0.000 0.445 306 D N 0.013 120.464 120.400 0.086 0.000 2.092 306 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 306 D C 1.851 178.146 176.300 -0.007 0.000 0.994 306 D CA 1.380 55.416 54.000 0.060 0.000 0.828 306 D CB -0.418 40.480 40.800 0.164 0.000 0.963 306 D HN 0.529 nan 8.370 nan 0.000 0.450 307 I N 1.192 121.759 120.570 -0.005 0.000 2.208 307 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 307 I C 2.489 178.591 176.117 -0.025 0.000 1.097 307 I CA 1.130 62.390 61.300 -0.068 0.000 1.363 307 I CB -0.246 37.703 38.000 -0.084 0.000 1.051 307 I HN -0.069 nan 8.210 nan 0.000 0.413 308 A N 0.228 123.065 122.820 0.028 0.000 1.892 308 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 308 A C 2.306 179.888 177.584 -0.005 0.000 1.188 308 A CA 2.244 54.294 52.037 0.023 0.000 0.631 308 A CB -0.729 18.297 19.000 0.044 0.000 0.822 308 A HN 0.497 nan 8.150 nan 0.000 0.447 309 E N -0.877 119.318 120.200 -0.009 0.000 2.051 309 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 309 E C 1.783 178.357 176.600 -0.044 0.000 0.991 309 E CA 0.961 57.348 56.400 -0.021 0.000 0.799 309 E CB -0.136 29.554 29.700 -0.016 0.000 0.748 309 E HN 0.359 nan 8.360 nan 0.000 0.449 310 L N 0.336 121.518 121.223 -0.068 0.000 2.189 310 L HA -0.149 4.191 4.340 -0.000 0.000 0.214 310 L C 2.020 178.843 176.870 -0.079 0.000 1.097 310 L CA 1.611 56.393 54.840 -0.096 0.000 0.764 310 L CB -0.489 41.477 42.059 -0.155 0.000 0.900 310 L HN 0.334 nan 8.230 nan 0.000 0.436 311 M N -1.809 117.756 119.600 -0.059 0.000 2.505 311 M HA 0.205 4.685 4.480 -0.000 0.000 0.230 311 M C 1.263 177.540 176.300 -0.038 0.000 1.153 311 M CA 0.635 55.906 55.300 -0.048 0.000 0.997 311 M CB 0.090 32.668 32.600 -0.035 0.000 1.606 311 M HN 0.386 nan 8.290 nan 0.000 0.481 312 G N 0.310 109.087 108.800 -0.038 0.000 2.175 312 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.244 312 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.244 312 G C -0.156 174.731 174.900 -0.022 0.000 0.982 312 G CA -0.352 44.729 45.100 -0.032 0.000 0.641 312 G HN 0.434 nan 8.290 nan 0.000 0.527 313 E N 0.711 120.901 120.200 -0.017 0.000 2.354 313 E HA 0.202 4.552 4.350 -0.000 0.000 0.269 313 E C 0.236 176.831 176.600 -0.009 0.000 1.036 313 E CA -0.588 55.806 56.400 -0.010 0.000 0.876 313 E CB 0.746 30.444 29.700 -0.004 0.000 1.009 313 E HN 0.287 nan 8.360 nan 0.000 0.416 314 N N 2.807 121.503 118.700 -0.007 0.000 2.458 314 N HA 0.028 4.768 4.740 -0.000 0.000 0.270 314 N C -0.059 175.449 175.510 -0.002 0.000 1.102 314 N CA -0.067 52.980 53.050 -0.005 0.000 0.967 314 N CB 0.461 38.944 38.487 -0.005 0.000 1.078 314 N HN 0.322 nan 8.380 nan 0.000 0.471 315 I N 2.520 123.089 120.570 -0.001 0.000 4.240 315 I HA -0.010 4.160 4.170 -0.000 0.000 0.331 315 I C 1.619 177.738 176.117 0.002 0.000 1.381 315 I CA 0.209 61.511 61.300 0.003 0.000 1.136 315 I CB -0.943 37.060 38.000 0.005 0.000 1.137 315 I HN 0.464 nan 8.210 nan 0.000 0.411 316 T N 1.549 116.103 114.554 -0.000 0.000 2.531 316 T HA -0.240 4.110 4.350 -0.000 0.000 0.261 316 T C 1.667 176.367 174.700 0.000 0.000 1.141 316 T CA 2.326 64.426 62.100 -0.001 0.000 1.176 316 T CB -0.515 68.352 68.868 -0.002 0.000 0.863 316 T HN 0.497 nan 8.240 nan 0.000 0.424 317 G N 0.330 109.130 108.800 0.000 0.000 3.042 317 G HA2 0.417 4.377 3.960 -0.000 0.000 0.212 317 G HA3 0.417 4.377 3.960 -0.000 0.000 0.212 317 G C 0.303 175.204 174.900 0.001 0.000 1.166 317 G CA -0.271 44.829 45.100 -0.000 0.000 0.767 317 G HN 0.382 nan 8.290 nan 0.000 0.546 318 L N 1.984 123.208 121.223 0.002 0.000 2.395 318 L HA 0.331 4.671 4.340 -0.000 0.000 0.269 318 L C 1.080 177.952 176.870 0.003 0.000 1.133 318 L CA -0.733 54.109 54.840 0.003 0.000 0.812 318 L CB 1.390 43.452 42.059 0.004 0.000 1.125 318 L HN 0.152 nan 8.230 nan 0.000 0.452 319 S N 0.201 115.902 115.700 0.002 0.000 2.576 319 S HA 0.020 4.490 4.470 -0.000 0.000 0.272 319 S C 1.105 175.708 174.600 0.006 0.000 1.352 319 S CA -0.377 57.824 58.200 0.002 0.000 1.021 319 S CB 0.969 64.168 63.200 -0.001 0.000 0.887 319 S HN 0.676 nan 8.310 nan 0.000 0.542 320 T N 1.981 116.539 114.554 0.008 0.000 2.803 320 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 320 T C 1.599 176.309 174.700 0.016 0.000 1.052 320 T CA 1.683 63.792 62.100 0.016 0.000 1.136 320 T CB -0.595 68.283 68.868 0.016 0.000 0.864 320 T HN 0.534 nan 8.240 nan 0.000 0.467 321 L N 0.588 121.813 121.223 0.002 0.000 2.072 321 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 321 L C 2.474 179.339 176.870 -0.008 0.000 1.079 321 L CA 1.018 55.853 54.840 -0.009 0.000 0.752 321 L CB -0.498 41.549 42.059 -0.020 0.000 0.906 321 L HN 0.084 nan 8.230 nan 0.000 0.436 322 D N 0.399 120.796 120.400 -0.004 0.000 2.178 322 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 322 D C 2.212 178.515 176.300 0.006 0.000 0.980 322 D CA 1.415 55.413 54.000 -0.003 0.000 0.842 322 D CB 0.029 40.827 40.800 -0.002 0.000 0.948 322 D HN 0.305 nan 8.370 nan 0.000 0.472 323 A N 1.032 123.861 122.820 0.015 0.000 1.873 323 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 323 A C 2.327 179.941 177.584 0.049 0.000 1.186 323 A CA 2.056 54.110 52.037 0.028 0.000 0.616 323 A CB -0.746 18.273 19.000 0.031 0.000 0.823 323 A HN 0.221 nan 8.150 nan 0.000 0.442 324 A N -0.529 122.326 122.820 0.058 0.000 1.883 324 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 324 A C 1.949 179.555 177.584 0.037 0.000 1.186 324 A CA 1.780 53.872 52.037 0.091 0.000 0.624 324 A CB -0.565 18.467 19.000 0.053 0.000 0.822 324 A HN 0.450 nan 8.150 nan 0.000 0.444 325 E N 0.051 120.245 120.200 -0.009 0.000 2.187 325 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 325 E C 1.877 178.474 176.600 -0.005 0.000 1.004 325 E CA 1.337 57.722 56.400 -0.026 0.000 0.813 325 E CB -0.211 29.473 29.700 -0.026 0.000 0.736 325 E HN 0.641 nan 8.360 nan 0.000 0.468 326 K N -0.285 120.124 120.400 0.014 0.000 2.288 326 K HA 0.009 4.329 4.320 -0.000 0.000 0.201 326 K C 2.048 178.667 176.600 0.031 0.000 1.048 326 K CA 0.643 56.940 56.287 0.016 0.000 0.956 326 K CB 0.048 32.557 32.500 0.014 0.000 0.746 326 K HN 0.018 nan 8.250 nan 0.000 0.461 327 A N 1.819 124.682 122.820 0.071 0.000 1.877 327 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 327 A C 1.986 179.620 177.584 0.083 0.000 1.186 327 A CA 1.205 53.307 52.037 0.109 0.000 0.620 327 A CB -0.377 18.772 19.000 0.248 0.000 0.822 327 A HN 0.077 nan 8.150 nan 0.000 0.443 328 I N 0.205 120.808 120.570 0.054 0.000 2.179 328 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 328 I C 2.934 179.033 176.117 -0.029 0.000 1.088 328 I CA 1.512 62.810 61.300 -0.004 0.000 1.357 328 I CB -1.843 36.120 38.000 -0.063 0.000 1.051 328 I HN 0.350 nan 8.210 nan 0.000 0.409 329 A N 0.979 123.785 122.820 -0.024 0.000 1.902 329 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 329 A C 2.591 180.161 177.584 -0.023 0.000 1.181 329 A CA 2.150 54.170 52.037 -0.028 0.000 0.623 329 A CB -0.812 18.176 19.000 -0.019 0.000 0.818 329 A HN 0.435 nan 8.150 nan 0.000 0.443 330 A N -0.060 122.754 122.820 -0.010 0.000 1.877 330 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 330 A C 2.134 179.708 177.584 -0.016 0.000 1.186 330 A CA 1.526 53.557 52.037 -0.010 0.000 0.620 330 A CB -0.629 18.369 19.000 -0.003 0.000 0.822 330 A HN 0.483 nan 8.150 nan 0.000 0.443 331 I N -0.546 120.016 120.570 -0.013 0.000 2.127 331 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 331 I C 2.907 179.000 176.117 -0.039 0.000 1.075 331 I CA 1.997 63.284 61.300 -0.021 0.000 1.334 331 I CB -0.433 37.562 38.000 -0.009 0.000 1.040 331 I HN 0.506 nan 8.210 nan 0.000 0.405 332 T N 0.215 114.736 114.554 -0.055 0.000 2.746 332 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 332 T C 2.182 176.855 174.700 -0.045 0.000 1.039 332 T CA 1.389 63.449 62.100 -0.068 0.000 1.142 332 T CB -0.269 68.539 68.868 -0.100 0.000 0.866 332 T HN 0.220 nan 8.240 nan 0.000 0.444 333 R N -0.120 120.359 120.500 -0.034 0.000 2.091 333 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 333 R C 2.495 178.781 176.300 -0.023 0.000 1.136 333 R CA 1.704 57.789 56.100 -0.024 0.000 0.959 333 R CB -0.633 29.655 30.300 -0.019 0.000 0.856 333 R HN 0.504 nan 8.270 nan 0.000 0.437 334 L N 0.356 121.564 121.223 -0.025 0.000 2.056 334 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 334 L C 2.332 179.187 176.870 -0.025 0.000 1.078 334 L CA 2.088 56.915 54.840 -0.023 0.000 0.749 334 L CB -0.819 41.225 42.059 -0.024 0.000 0.901 334 L HN 0.035 nan 8.230 nan 0.000 0.433 335 S N -0.647 115.034 115.700 -0.032 0.000 2.359 335 S HA -0.271 4.199 4.470 -0.000 0.000 0.223 335 S C 2.034 176.618 174.600 -0.027 0.000 1.039 335 S CA 2.142 60.322 58.200 -0.034 0.000 1.042 335 S CB -0.293 62.881 63.200 -0.044 0.000 0.915 335 S HN 0.548 nan 8.310 nan 0.000 0.439 336 M N 0.697 120.281 119.600 -0.026 0.000 2.117 336 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 336 M C 1.812 178.105 176.300 -0.012 0.000 1.065 336 M CA 1.606 56.895 55.300 -0.017 0.000 1.114 336 M CB -0.659 31.931 32.600 -0.015 0.000 1.361 336 M HN 0.213 nan 8.290 nan 0.000 0.408 337 D N 0.901 121.293 120.400 -0.013 0.000 2.182 337 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 337 D C 1.569 177.865 176.300 -0.008 0.000 0.986 337 D CA 1.201 55.195 54.000 -0.009 0.000 0.847 337 D CB -0.266 40.528 40.800 -0.010 0.000 0.942 337 D HN 0.588 nan 8.370 nan 0.000 0.467 338 I N -4.741 115.823 120.570 -0.010 0.000 3.904 338 I HA 0.396 4.566 4.170 -0.000 0.000 0.333 338 I C 1.082 177.194 176.117 -0.008 0.000 1.361 338 I CA 0.193 61.487 61.300 -0.009 0.000 1.116 338 I CB 0.268 38.262 38.000 -0.011 0.000 1.028 338 I HN -0.027 nan 8.210 nan 0.000 0.398 339 G N 2.108 110.903 108.800 -0.008 0.000 2.136 339 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.242 339 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.242 339 G C 0.072 174.966 174.900 -0.008 0.000 0.989 339 G CA -0.125 44.971 45.100 -0.006 0.000 0.682 339 G HN 0.348 nan 8.290 nan 0.000 0.522 340 I N 2.161 122.722 120.570 -0.014 0.000 2.618 340 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 340 I C -1.278 174.829 176.117 -0.017 0.000 1.146 340 I CA -2.419 58.869 61.300 -0.019 0.000 1.425 340 I CB 0.102 38.085 38.000 -0.029 0.000 1.383 340 I HN 0.010 nan 8.210 nan 0.000 0.562 341 P HA 0.097 nan 4.420 nan 0.000 0.271 341 P C 0.005 177.291 177.300 -0.022 0.000 1.220 341 P CA -0.308 62.789 63.100 -0.005 0.000 0.768 341 P CB 0.936 32.634 31.700 -0.003 0.000 0.848 342 Q N 1.100 120.885 119.800 -0.025 0.000 2.331 342 Q HA -0.015 4.325 4.340 -0.000 0.000 0.203 342 Q C 0.036 175.811 176.000 -0.375 0.000 0.944 342 Q CA 1.282 56.978 55.803 -0.179 0.000 0.892 342 Q CB -0.111 28.497 28.738 -0.218 0.000 0.983 342 Q HN 0.682 nan 8.270 nan 0.000 0.482 343 H N -0.780 118.264 119.070 -0.044 0.000 2.589 343 H HA 0.250 4.806 4.556 -0.000 0.000 0.351 343 H C 0.821 176.074 175.328 -0.126 0.000 1.074 343 H CA -0.382 55.608 56.048 -0.097 0.000 1.203 343 H CB 1.522 31.187 29.762 -0.161 0.000 1.558 343 H HN -0.145 nan 8.280 nan 0.000 0.522 344 L N 1.309 122.535 121.223 0.005 0.000 2.127 344 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 344 L C 2.692 179.496 176.870 -0.110 0.000 1.089 344 L CA 1.172 56.029 54.840 0.028 0.000 0.757 344 L CB -0.206 41.988 42.059 0.226 0.000 0.899 344 L HN 0.632 nan 8.230 nan 0.000 0.434 345 R N 0.438 120.658 120.500 -0.467 0.000 2.140 345 R HA -0.235 4.105 4.340 -0.000 0.000 0.250 345 R C 1.517 177.632 176.300 -0.309 0.000 1.150 345 R CA 2.191 57.839 56.100 -0.753 0.000 0.966 345 R CB -0.194 29.399 30.300 -1.179 0.000 0.869 345 R HN 0.403 nan 8.270 nan 0.000 0.445 346 D N -0.265 120.016 120.400 -0.198 0.000 2.347 346 D HA -0.053 4.587 4.640 -0.000 0.000 0.213 346 D C 1.006 177.251 176.300 -0.092 0.000 0.985 346 D CA 0.436 54.365 54.000 -0.119 0.000 0.879 346 D CB 0.254 41.013 40.800 -0.068 0.000 0.919 346 D HN 0.209 nan 8.370 nan 0.000 0.526 347 L N -0.243 120.920 121.223 -0.099 0.000 2.653 347 L HA 0.249 4.589 4.340 -0.000 0.000 0.231 347 L C 1.457 178.225 176.870 -0.170 0.000 1.153 347 L CA 0.395 55.178 54.840 -0.095 0.000 0.933 347 L CB -0.552 41.470 42.059 -0.062 0.000 1.175 347 L HN 0.094 nan 8.230 nan 0.000 0.473 348 G N -0.176 108.509 108.800 -0.191 0.000 2.141 348 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 348 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 348 G C 0.341 174.946 174.900 -0.490 0.000 0.982 348 G CA 0.213 45.165 45.100 -0.246 0.000 0.662 348 G HN 0.139 nan 8.290 nan 0.000 0.527 349 V N 0.153 119.792 119.914 -0.459 0.000 2.775 349 V HA 0.505 4.625 4.120 -0.000 0.000 0.299 349 V C 0.710 176.808 176.094 0.008 0.000 1.062 349 V CA 0.245 62.277 62.300 -0.447 0.000 1.063 349 V CB 1.558 33.373 31.823 -0.013 0.000 0.994 349 V HN 0.339 nan 8.190 nan 0.000 0.483 350 K N 2.186 122.587 120.400 0.002 0.000 2.324 350 K HA 0.384 4.704 4.320 -0.000 0.000 0.253 350 K C 0.805 177.012 176.600 -0.656 0.000 0.932 350 K CA -0.608 55.596 56.287 -0.139 0.000 0.799 350 K CB 1.909 34.361 32.500 -0.080 0.000 1.154 350 K HN 0.647 nan 8.250 nan 0.000 0.425 351 E N 0.163 119.749 120.200 -1.022 0.000 2.160 351 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 351 E C 1.219 177.140 176.600 -1.132 0.000 0.991 351 E CA 1.879 57.260 56.400 -1.699 0.000 0.810 351 E CB 0.004 29.068 29.700 -1.061 0.000 0.742 351 E HN 0.724 nan 8.360 nan 0.000 0.466 352 T N -0.709 113.492 114.554 -0.589 0.000 3.072 352 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 352 T C 1.070 175.622 174.700 -0.247 0.000 1.127 352 T CA 0.853 62.758 62.100 -0.324 0.000 1.107 352 T CB -0.001 68.745 68.868 -0.204 0.000 0.910 352 T HN -0.065 nan 8.240 nan 0.000 0.513 353 D N 0.192 120.413 120.400 -0.299 0.000 2.349 353 D HA 0.190 4.830 4.640 -0.000 0.000 0.215 353 D C 1.157 177.450 176.300 -0.012 0.000 1.016 353 D CA -0.085 53.843 54.000 -0.119 0.000 0.870 353 D CB -0.237 40.541 40.800 -0.036 0.000 0.917 353 D HN 0.300 nan 8.370 nan 0.000 0.524 354 F N 1.102 120.937 119.950 -0.192 0.000 2.102 354 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 354 F C -0.362 175.366 175.800 -0.119 0.000 1.105 354 F CA 0.261 58.095 58.000 -0.276 0.000 1.239 354 F CB -2.171 36.721 39.000 -0.179 0.000 0.991 354 F HN 0.067 nan 8.300 nan 0.000 0.474 355 P HA -0.243 nan 4.420 nan 0.000 0.214 355 P C 1.739 179.101 177.300 0.102 0.000 1.163 355 P CA 1.665 64.830 63.100 0.108 0.000 0.889 355 P CB -0.416 31.332 31.700 0.081 0.000 0.790 356 Y N -0.357 119.937 120.300 -0.011 0.000 2.128 356 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 356 Y C 2.309 178.204 175.900 -0.009 0.000 1.154 356 Y CA 1.790 59.879 58.100 -0.018 0.000 1.149 356 Y CB -0.822 37.612 38.460 -0.043 0.000 0.976 356 Y HN -0.188 nan 8.280 nan 0.000 0.505 357 M N -0.407 119.217 119.600 0.041 0.000 2.229 357 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 357 M C 2.411 178.759 176.300 0.079 0.000 1.063 357 M CA 1.506 56.793 55.300 -0.021 0.000 1.114 357 M CB -0.336 32.149 32.600 -0.192 0.000 1.387 357 M HN 0.465 nan 8.290 nan 0.000 0.420 358 A N -0.218 122.673 122.820 0.119 0.000 1.969 358 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 358 A C 1.937 179.508 177.584 -0.021 0.000 1.169 358 A CA 1.727 53.832 52.037 0.113 0.000 0.635 358 A CB -0.623 18.444 19.000 0.112 0.000 0.810 358 A HN 0.544 nan 8.150 nan 0.000 0.445 359 E N -0.823 119.337 120.200 -0.068 0.000 2.072 359 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 359 E C 1.948 178.466 176.600 -0.137 0.000 0.985 359 E CA 1.300 57.638 56.400 -0.103 0.000 0.801 359 E CB -0.130 29.495 29.700 -0.124 0.000 0.750 359 E HN 0.467 nan 8.360 nan 0.000 0.452 360 M N 0.030 119.499 119.600 -0.219 0.000 2.254 360 M HA -0.010 4.470 4.480 -0.000 0.000 0.265 360 M C 2.360 178.620 176.300 -0.067 0.000 1.066 360 M CA 1.121 56.309 55.300 -0.186 0.000 1.123 360 M CB -0.651 31.771 32.600 -0.296 0.000 1.388 360 M HN 0.206 nan 8.290 nan 0.000 0.425 361 A N 0.096 122.889 122.820 -0.045 0.000 1.969 361 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 361 A C 2.242 179.774 177.584 -0.087 0.000 1.169 361 A CA 0.944 52.958 52.037 -0.039 0.000 0.635 361 A CB -0.784 18.180 19.000 -0.060 0.000 0.810 361 A HN 0.441 nan 8.150 nan 0.000 0.445 362 L N -0.966 120.196 121.223 -0.102 0.000 2.201 362 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 362 L C 2.103 178.977 176.870 0.007 0.000 1.105 362 L CA 1.328 56.126 54.840 -0.071 0.000 0.775 362 L CB -0.160 41.867 42.059 -0.054 0.000 0.913 362 L HN 0.377 nan 8.230 nan 0.000 0.440 363 K N -0.941 119.458 120.400 -0.002 0.000 2.400 363 K HA -0.028 4.292 4.320 -0.000 0.000 0.194 363 K C 0.544 177.171 176.600 0.046 0.000 1.033 363 K CA -0.164 56.132 56.287 0.016 0.000 1.021 363 K CB 0.050 32.547 32.500 -0.006 0.000 0.808 363 K HN 0.266 nan 8.250 nan 0.000 0.505 364 D N 0.073 120.512 120.400 0.064 0.000 2.423 364 D HA -0.045 4.595 4.640 -0.000 0.000 0.238 364 D C 1.011 177.393 176.300 0.138 0.000 1.142 364 D CA 0.190 54.256 54.000 0.109 0.000 0.884 364 D CB 1.376 42.266 40.800 0.150 0.000 1.199 364 D HN 0.213 nan 8.370 nan 0.000 0.438 365 G N 3.287 112.169 108.800 0.136 0.000 2.462 365 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 365 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 365 G C 1.304 176.321 174.900 0.195 0.000 1.121 365 G CA 0.486 45.675 45.100 0.148 0.000 0.758 365 G HN 0.618 nan 8.290 nan 0.000 0.559 366 N N 0.356 119.175 118.700 0.199 0.000 2.463 366 N HA 0.213 4.953 4.740 -0.000 0.000 0.181 366 N C 2.249 177.913 175.510 0.256 0.000 1.078 366 N CA 0.470 53.643 53.050 0.204 0.000 0.902 366 N CB 0.058 38.661 38.487 0.193 0.000 0.970 366 N HN 0.324 nan 8.380 nan 0.000 0.451 367 A N 0.363 123.358 122.820 0.291 0.000 1.968 367 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 367 A C 1.757 179.601 177.584 0.432 0.000 1.169 367 A CA 0.670 52.957 52.037 0.416 0.000 0.638 367 A CB -0.591 18.583 19.000 0.290 0.000 0.812 367 A HN 0.340 nan 8.150 nan 0.000 0.446 368 F N 2.183 122.239 119.950 0.176 0.000 2.186 368 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 368 F C 2.370 178.231 175.800 0.100 0.000 1.090 368 F CA 1.547 59.625 58.000 0.131 0.000 1.307 368 F CB -0.372 38.689 39.000 0.102 0.000 1.019 368 F HN 0.269 nan 8.300 nan 0.000 0.489 369 S N -0.812 114.895 115.700 0.011 0.000 2.603 369 S HA -0.031 4.439 4.470 -0.000 0.000 0.220 369 S C 0.794 175.337 174.600 -0.095 0.000 0.967 369 S CA -0.385 57.744 58.200 -0.118 0.000 0.920 369 S CB -1.062 62.137 63.200 -0.002 0.000 0.773 369 S HN 0.412 nan 8.310 nan 0.000 0.529 370 N N 3.262 121.916 118.700 -0.077 0.000 2.483 370 N HA 0.073 4.813 4.740 -0.000 0.000 0.264 370 N C -1.589 173.797 175.510 -0.206 0.000 1.197 370 N CA -1.075 51.860 53.050 -0.191 0.000 0.927 370 N CB 1.216 39.385 38.487 -0.530 0.000 1.065 370 N HN 0.108 nan 8.380 nan 0.000 0.461 371 P HA -0.078 nan 4.420 nan 0.000 0.226 371 P C 0.047 177.256 177.300 -0.151 0.000 1.153 371 P CA 1.003 64.023 63.100 -0.133 0.000 0.777 371 P CB 0.385 32.036 31.700 -0.081 0.000 0.794 372 R N 0.560 120.930 120.500 -0.217 0.000 2.393 372 R HA 0.333 4.673 4.340 -0.000 0.000 0.315 372 R C -0.438 175.769 176.300 -0.155 0.000 0.952 372 R CA -0.727 55.245 56.100 -0.214 0.000 0.842 372 R CB 1.053 31.140 30.300 -0.355 0.000 1.163 372 R HN -0.238 nan 8.270 nan 0.000 0.450 373 K N 2.577 122.960 120.400 -0.029 0.000 2.276 373 K HA 0.330 4.650 4.320 -0.000 0.000 0.285 373 K C -0.380 176.343 176.600 0.205 0.000 1.062 373 K CA -0.129 56.224 56.287 0.109 0.000 0.918 373 K CB 1.276 33.837 32.500 0.103 0.000 1.055 373 K HN 0.775 nan 8.250 nan 0.000 0.477 374 G N 2.468 111.502 108.800 0.391 0.000 3.209 374 G HA2 0.381 4.341 3.960 -0.000 0.000 0.236 374 G HA3 0.381 4.341 3.960 -0.000 0.000 0.236 374 G C -1.140 173.909 174.900 0.249 0.000 1.329 374 G CA -0.772 44.565 45.100 0.394 0.000 1.015 374 G HN 0.813 nan 8.290 nan 0.000 0.571 375 N N -1.794 117.009 118.700 0.171 0.000 2.902 375 N HA 0.198 4.938 4.740 -0.000 0.000 0.268 375 N C 0.165 175.692 175.510 0.028 0.000 1.450 375 N CA -0.594 52.509 53.050 0.088 0.000 0.819 375 N CB 2.209 40.744 38.487 0.081 0.000 1.540 375 N HN 0.418 nan 8.380 nan 0.000 0.545 376 E N 0.189 120.398 120.200 0.014 0.000 2.085 376 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 376 E C 1.332 177.941 176.600 0.014 0.000 0.994 376 E CA 1.941 58.341 56.400 0.000 0.000 0.801 376 E CB -0.057 29.650 29.700 0.011 0.000 0.743 376 E HN 0.489 nan 8.360 nan 0.000 0.453 377 Q N 0.772 120.589 119.800 0.029 0.000 2.050 377 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 377 Q C 1.877 177.888 176.000 0.019 0.000 0.980 377 Q CA 1.456 57.280 55.803 0.035 0.000 0.840 377 Q CB -0.100 28.663 28.738 0.043 0.000 0.898 377 Q HN 0.303 nan 8.270 nan 0.000 0.424 378 E N 0.023 120.235 120.200 0.021 0.000 2.106 378 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 378 E C 1.854 178.351 176.600 -0.172 0.000 0.984 378 E CA 0.834 57.230 56.400 -0.007 0.000 0.806 378 E CB -0.074 29.700 29.700 0.123 0.000 0.750 378 E HN 0.373 nan 8.360 nan 0.000 0.458 379 I N 0.799 121.264 120.570 -0.176 0.000 2.439 379 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 379 I C 2.451 178.486 176.117 -0.137 0.000 1.139 379 I CA 0.585 61.718 61.300 -0.278 0.000 1.438 379 I CB -0.184 37.639 38.000 -0.295 0.000 1.085 379 I HN 0.066 nan 8.210 nan 0.000 0.427 380 A N 0.882 123.704 122.820 0.002 0.000 1.933 380 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 380 A C 2.541 180.100 177.584 -0.042 0.000 1.175 380 A CA 1.731 53.812 52.037 0.073 0.000 0.628 380 A CB -0.656 18.404 19.000 0.099 0.000 0.814 380 A HN 0.413 nan 8.150 nan 0.000 0.444 381 A N -0.030 122.754 122.820 -0.061 0.000 1.930 381 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 381 A C 2.066 179.574 177.584 -0.127 0.000 1.175 381 A CA 1.436 53.437 52.037 -0.061 0.000 0.627 381 A CB -0.561 18.427 19.000 -0.020 0.000 0.815 381 A HN 0.498 nan 8.150 nan 0.000 0.443 382 I N -1.930 118.504 120.570 -0.227 0.000 2.315 382 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 382 I C 2.162 178.069 176.117 -0.351 0.000 1.117 382 I CA 1.012 62.141 61.300 -0.284 0.000 1.404 382 I CB -0.384 37.373 38.000 -0.405 0.000 1.071 382 I HN 0.240 nan 8.210 nan 0.000 0.419 383 F N 1.120 120.809 119.950 -0.435 0.000 2.126 383 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 383 F C 2.743 178.116 175.800 -0.712 0.000 1.096 383 F CA 1.603 59.184 58.000 -0.698 0.000 1.255 383 F CB -0.603 37.680 39.000 -1.195 0.000 0.997 383 F HN -0.089 nan 8.300 nan 0.000 0.479 384 R N 0.240 120.525 120.500 -0.358 0.000 2.081 384 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 384 R C 2.104 178.410 176.300 0.010 0.000 1.131 384 R CA 1.550 57.605 56.100 -0.074 0.000 0.960 384 R CB -0.306 30.007 30.300 0.022 0.000 0.856 384 R HN 0.322 nan 8.270 nan 0.000 0.436 385 Q N -1.165 118.579 119.800 -0.093 0.000 2.364 385 Q HA -0.060 4.280 4.340 -0.000 0.000 0.209 385 Q C 1.373 177.123 176.000 -0.416 0.000 0.977 385 Q CA 1.245 56.978 55.803 -0.118 0.000 0.885 385 Q CB 0.236 28.955 28.738 -0.032 0.000 0.941 385 Q HN 0.408 nan 8.270 nan 0.000 0.464 386 A N -0.383 122.142 122.820 -0.490 0.000 2.343 386 A HA 0.132 4.452 4.320 -0.000 0.000 0.223 386 A C 0.436 177.985 177.584 -0.058 0.000 1.214 386 A CA -0.512 51.180 52.037 -0.575 0.000 0.900 386 A CB 0.063 18.750 19.000 -0.522 0.000 0.942 386 A HN 0.296 nan 8.150 nan 0.000 0.507 387 F N 0.000 119.941 119.950 -0.015 0.000 2.286 387 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 387 F CA 0.000 58.096 58.000 0.160 0.000 1.383 387 F CB 0.000 39.167 39.000 0.279 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574