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_M 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 0.000 176.041 176.300 -0.431 0.000 0.893 4 R CA 0.000 55.923 56.100 -0.294 0.000 0.921 4 R CB 0.000 30.216 30.300 -0.140 0.000 0.687 5 M N 1.507 120.769 119.600 -0.564 0.000 2.528 5 M HA 0.610 5.090 4.480 -0.000 0.000 0.321 5 M C -1.645 174.248 176.300 -0.677 0.000 1.153 5 M CA -0.706 54.336 55.300 -0.431 0.000 0.951 5 M CB 1.959 34.446 32.600 -0.188 0.000 1.705 5 M HN 0.071 nan 8.290 nan 0.000 0.451 6 F N 0.828 120.784 119.950 0.010 0.000 2.603 6 F HA 0.510 5.037 4.527 -0.000 0.000 0.317 6 F C -0.423 175.397 175.800 0.034 0.000 1.066 6 F CA -0.630 57.386 58.000 0.026 0.000 0.941 6 F CB 1.636 40.657 39.000 0.035 0.000 1.291 6 F HN 0.581 nan 8.300 nan 0.000 0.472 7 D N -0.777 119.774 120.400 0.252 0.000 2.450 7 D HA 0.477 5.117 4.640 -0.000 0.000 0.238 7 D C -1.839 174.603 176.300 0.236 0.000 1.020 7 D CA -0.733 53.373 54.000 0.177 0.000 1.010 7 D CB 2.037 42.891 40.800 0.089 0.000 1.342 7 D HN 0.521 nan 8.370 nan 0.000 0.530 8 Y N 0.137 120.455 120.300 0.031 0.000 2.287 8 Y HA 0.367 4.917 4.550 -0.000 0.000 0.325 8 Y C -1.878 174.021 175.900 -0.001 0.000 1.139 8 Y CA -0.753 57.353 58.100 0.010 0.000 1.167 8 Y CB 0.903 39.361 38.460 -0.002 0.000 1.158 8 Y HN 0.451 nan 8.280 nan 0.000 0.434 9 L N 6.998 128.094 121.223 -0.213 0.000 2.334 9 L HA 0.934 5.274 4.340 -0.000 0.000 0.276 9 L C -0.953 175.770 176.870 -0.245 0.000 1.014 9 L CA -1.430 53.332 54.840 -0.130 0.000 0.815 9 L CB 1.857 43.888 42.059 -0.047 0.000 1.268 9 L HN 0.439 nan 8.230 nan 0.000 0.428 10 V N 2.904 122.755 119.914 -0.104 0.000 3.108 10 V HA 0.421 4.541 4.120 -0.000 0.000 0.287 10 V C -2.525 173.563 176.094 -0.010 0.000 1.436 10 V CA -1.329 60.916 62.300 -0.091 0.000 1.001 10 V CB 2.931 34.703 31.823 -0.085 0.000 1.141 10 V HN 0.561 nan 8.190 nan 0.000 0.443 11 P HA 0.163 nan 4.420 nan 0.000 0.264 11 P C 0.502 177.819 177.300 0.027 0.000 1.179 11 P CA 0.361 63.471 63.100 0.018 0.000 0.763 11 P CB 0.452 32.159 31.700 0.013 0.000 0.806 12 N N 1.028 119.751 118.700 0.038 0.000 2.060 12 N HA -0.104 4.636 4.740 -0.000 0.000 0.195 12 N C 0.127 175.639 175.510 0.003 0.000 1.028 12 N CA 1.244 54.312 53.050 0.031 0.000 0.861 12 N CB -0.146 38.366 38.487 0.042 0.000 1.029 12 N HN 0.165 nan 8.380 nan 0.000 0.428 13 V N 0.837 120.752 119.914 0.002 0.000 2.531 13 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 13 V C -1.078 174.991 176.094 -0.041 0.000 1.034 13 V CA -0.856 61.414 62.300 -0.048 0.000 0.865 13 V CB 1.774 33.602 31.823 0.009 0.000 0.995 13 V HN 0.137 nan 8.190 nan 0.000 0.424 14 N N 3.847 122.457 118.700 -0.150 0.000 2.258 14 N HA 0.758 5.498 4.740 -0.000 0.000 0.299 14 N C -1.426 173.915 175.510 -0.280 0.000 1.047 14 N CA -0.412 52.607 53.050 -0.051 0.000 0.814 14 N CB 2.147 40.684 38.487 0.084 0.000 1.413 14 N HN 0.477 nan 8.380 nan 0.000 0.478 15 F N 1.795 121.762 119.950 0.028 0.000 2.532 15 F HA 0.677 5.204 4.527 -0.000 0.000 0.321 15 F C -0.570 175.276 175.800 0.076 0.000 1.089 15 F CA -0.737 57.209 58.000 -0.089 0.000 0.926 15 F CB 1.148 40.109 39.000 -0.064 0.000 1.168 15 F HN 0.438 nan 8.300 nan 0.000 0.459 16 F N -0.213 119.887 119.950 0.250 0.000 2.779 16 F HA 0.911 5.438 4.527 -0.000 0.000 0.316 16 F C -0.195 175.769 175.800 0.273 0.000 1.164 16 F CA -1.390 56.762 58.000 0.253 0.000 0.924 16 F CB 1.276 40.444 39.000 0.279 0.000 1.348 16 F HN 0.861 nan 8.300 nan 0.000 0.467 17 G N 0.421 109.617 108.800 0.660 0.000 2.663 17 G HA2 0.148 4.108 3.960 -0.000 0.000 0.686 17 G HA3 0.148 4.108 3.960 -0.000 0.000 0.686 17 G C -3.374 171.662 174.900 0.226 0.000 1.246 17 G CA -0.888 44.486 45.100 0.457 0.000 0.795 17 G HN 0.630 nan 8.290 nan 0.000 0.627 18 P HA 0.155 nan 4.420 nan 0.000 0.265 18 P C 0.639 177.977 177.300 0.064 0.000 1.193 18 P CA 0.813 63.961 63.100 0.080 0.000 0.765 18 P CB 0.544 32.276 31.700 0.054 0.000 0.823 19 N N 1.291 120.018 118.700 0.046 0.000 2.878 19 N HA -0.228 4.512 4.740 -0.000 0.000 0.247 19 N C 1.035 176.515 175.510 -0.050 0.000 1.021 19 N CA 1.188 54.245 53.050 0.011 0.000 0.873 19 N CB -1.711 36.786 38.487 0.017 0.000 1.128 19 N HN 0.456 nan 8.380 nan 0.000 0.571 20 A N -0.112 122.705 122.820 -0.005 0.000 2.131 20 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 20 A C 2.138 179.627 177.584 -0.159 0.000 1.158 20 A CA 1.428 53.441 52.037 -0.040 0.000 0.665 20 A CB -0.402 18.660 19.000 0.103 0.000 0.795 20 A HN 0.469 nan 8.150 nan 0.000 0.460 21 I N 0.796 121.291 120.570 -0.126 0.000 2.454 21 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 21 I C 2.461 178.302 176.117 -0.459 0.000 1.156 21 I CA 1.772 62.975 61.300 -0.162 0.000 1.433 21 I CB -0.195 37.800 38.000 -0.009 0.000 1.082 21 I HN 0.419 nan 8.210 nan 0.000 0.432 22 S N -0.371 114.905 115.700 -0.708 0.000 2.528 22 S HA -0.107 4.363 4.470 -0.000 0.000 0.244 22 S C 1.634 175.751 174.600 -0.805 0.000 0.982 22 S CA 0.961 58.349 58.200 -1.353 0.000 0.953 22 S CB -1.180 61.541 63.200 -0.799 0.000 0.754 22 S HN 0.470 nan 8.310 nan 0.000 0.529 23 V N -1.046 118.529 119.914 -0.565 0.000 3.578 23 V HA 0.270 4.390 4.120 -0.000 0.000 0.290 23 V C 1.841 177.736 176.094 -0.332 0.000 1.376 23 V CA 0.271 62.280 62.300 -0.484 0.000 1.083 23 V CB -0.553 30.784 31.823 -0.810 0.000 0.911 23 V HN 0.369 nan 8.190 nan 0.000 0.433 24 V N 0.382 120.155 119.914 -0.235 0.000 2.252 24 V HA -0.064 4.056 4.120 -0.000 0.000 0.249 24 V C 2.666 178.730 176.094 -0.049 0.000 1.056 24 V CA 2.642 64.886 62.300 -0.094 0.000 1.022 24 V CB -2.048 29.770 31.823 -0.008 0.000 0.641 24 V HN 0.496 nan 8.190 nan 0.000 0.445 25 G N -0.495 108.291 108.800 -0.025 0.000 2.421 25 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 25 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 25 G C 1.568 176.454 174.900 -0.023 0.000 1.171 25 G CA 0.897 45.996 45.100 -0.001 0.000 0.775 25 G HN 0.628 nan 8.290 nan 0.000 0.543 26 E N -0.163 120.003 120.200 -0.055 0.000 2.110 26 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 26 E C 2.668 179.247 176.600 -0.036 0.000 0.988 26 E CA 0.483 56.853 56.400 -0.051 0.000 0.804 26 E CB 0.041 29.692 29.700 -0.082 0.000 0.745 26 E HN 0.131 nan 8.360 nan 0.000 0.458 27 R N -0.047 120.423 120.500 -0.051 0.000 2.090 27 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 27 R C 2.386 178.696 176.300 0.018 0.000 1.110 27 R CA 0.862 56.958 56.100 -0.005 0.000 0.973 27 R CB -0.980 29.317 30.300 -0.006 0.000 0.869 27 R HN 0.349 nan 8.270 nan 0.000 0.440 28 C N 0.788 120.095 119.300 0.012 0.000 2.429 28 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 28 C C 2.665 177.667 174.990 0.020 0.000 1.262 28 C CA 0.527 59.559 59.018 0.023 0.000 1.733 28 C CB -0.733 27.022 27.740 0.025 0.000 2.010 28 C HN 0.518 nan 8.230 nan 0.000 0.483 29 Q N 0.276 120.083 119.800 0.011 0.000 2.112 29 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 29 Q C 2.088 178.098 176.000 0.015 0.000 0.987 29 Q CA 1.493 57.302 55.803 0.010 0.000 0.858 29 Q CB -0.265 28.475 28.738 0.004 0.000 0.905 29 Q HN 0.678 nan 8.270 nan 0.000 0.420 30 L N -0.128 121.107 121.223 0.020 0.000 2.217 30 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 30 L C 1.696 178.584 176.870 0.031 0.000 1.107 30 L CA 0.571 55.427 54.840 0.027 0.000 0.783 30 L CB -0.016 42.065 42.059 0.035 0.000 0.919 30 L HN 0.194 nan 8.230 nan 0.000 0.442 31 L N -0.504 120.739 121.223 0.033 0.000 2.611 31 L HA 0.269 4.609 4.340 -0.000 0.000 0.229 31 L C 1.194 178.082 176.870 0.031 0.000 1.137 31 L CA 0.256 55.117 54.840 0.035 0.000 0.901 31 L CB -0.174 41.910 42.059 0.042 0.000 1.098 31 L HN 0.335 nan 8.230 nan 0.000 0.456 32 G N 0.438 109.253 108.800 0.025 0.000 2.182 32 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 32 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 32 G C 0.426 175.338 174.900 0.020 0.000 1.042 32 G CA -0.105 45.008 45.100 0.020 0.000 0.775 32 G HN 0.504 nan 8.290 nan 0.000 0.501 33 G N -0.511 108.303 108.800 0.023 0.000 2.339 33 G HA2 0.559 4.519 3.960 -0.000 0.000 0.287 33 G HA3 0.559 4.519 3.960 -0.000 0.000 0.287 33 G C 0.794 175.700 174.900 0.010 0.000 1.163 33 G CA -0.066 45.048 45.100 0.023 0.000 0.872 33 G HN 0.232 nan 8.290 nan 0.000 0.464 34 K N 1.605 122.005 120.400 -0.001 0.000 2.240 34 K HA 0.131 4.451 4.320 -0.000 0.000 0.202 34 K C 0.719 177.310 176.600 -0.014 0.000 1.053 34 K CA 0.543 56.824 56.287 -0.010 0.000 0.973 34 K CB 0.378 32.866 32.500 -0.020 0.000 0.924 34 K HN 0.450 nan 8.250 nan 0.000 0.477 35 K N 0.861 121.245 120.400 -0.025 0.000 2.426 35 K HA 0.463 4.783 4.320 -0.000 0.000 0.254 35 K C -1.565 175.027 176.600 -0.012 0.000 0.936 35 K CA -0.360 55.910 56.287 -0.028 0.000 0.801 35 K CB 2.005 34.470 32.500 -0.057 0.000 1.139 35 K HN 0.072 nan 8.250 nan 0.000 0.424 36 A N 3.613 126.446 122.820 0.021 0.000 2.303 36 A HA 0.488 4.808 4.320 -0.000 0.000 0.317 36 A C -1.162 176.472 177.584 0.083 0.000 1.149 36 A CA -0.703 51.372 52.037 0.062 0.000 0.822 36 A CB 0.713 19.753 19.000 0.067 0.000 1.131 36 A HN 0.669 nan 8.150 nan 0.000 0.493 37 L N 3.317 124.629 121.223 0.148 0.000 2.264 37 L HA 0.365 4.705 4.340 -0.000 0.000 0.287 37 L C -0.602 176.372 176.870 0.172 0.000 1.039 37 L CA -0.452 54.498 54.840 0.184 0.000 0.829 37 L CB 0.863 43.105 42.059 0.305 0.000 1.211 37 L HN 0.633 nan 8.230 nan 0.000 0.427 38 L N 6.877 128.192 121.223 0.152 0.000 2.369 38 L HA 0.337 4.677 4.340 -0.000 0.000 0.279 38 L C -0.749 176.229 176.870 0.180 0.000 1.108 38 L CA 0.116 55.040 54.840 0.141 0.000 0.852 38 L CB 1.225 43.348 42.059 0.107 0.000 1.169 38 L HN 0.383 nan 8.230 nan 0.000 0.452 39 V N 5.429 125.448 119.914 0.175 0.000 2.384 39 V HA 0.651 4.771 4.120 -0.000 0.000 0.287 39 V C 0.263 176.415 176.094 0.098 0.000 1.020 39 V CA -0.301 62.123 62.300 0.207 0.000 0.850 39 V CB 1.612 33.572 31.823 0.228 0.000 0.987 39 V HN 0.955 nan 8.190 nan 0.000 0.436 40 T N 2.276 116.841 114.554 0.019 0.000 2.711 40 T HA 0.286 4.636 4.350 -0.000 0.000 0.302 40 T C -1.675 172.965 174.700 -0.099 0.000 1.373 40 T CA -0.556 61.524 62.100 -0.033 0.000 1.000 40 T CB 1.982 70.843 68.868 -0.011 0.000 1.483 40 T HN 0.624 nan 8.240 nan 0.000 0.499 41 D N 1.246 121.598 120.400 -0.080 0.000 2.313 41 D HA 0.315 4.955 4.640 -0.000 0.000 0.247 41 D C 0.917 177.163 176.300 -0.089 0.000 1.094 41 D CA -0.441 53.507 54.000 -0.087 0.000 0.925 41 D CB 1.468 42.233 40.800 -0.059 0.000 1.188 41 D HN 0.354 nan 8.370 nan 0.000 0.430 42 K N 1.233 121.577 120.400 -0.094 0.000 2.097 42 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 42 K C 1.787 178.359 176.600 -0.047 0.000 1.049 42 K CA 0.737 56.979 56.287 -0.075 0.000 0.933 42 K CB -0.451 32.006 32.500 -0.070 0.000 0.717 42 K HN 0.548 nan 8.250 nan 0.000 0.442 43 G N 1.210 109.986 108.800 -0.040 0.000 2.404 43 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 43 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 43 G C 1.643 176.530 174.900 -0.021 0.000 1.174 43 G CA 0.309 45.393 45.100 -0.026 0.000 0.780 43 G HN 0.159 nan 8.290 nan 0.000 0.537 44 L N 0.044 121.252 121.223 -0.024 0.000 2.201 44 L HA 0.125 4.465 4.340 -0.000 0.000 0.212 44 L C 1.914 178.778 176.870 -0.010 0.000 1.105 44 L CA 0.396 55.228 54.840 -0.014 0.000 0.775 44 L CB -0.094 41.956 42.059 -0.015 0.000 0.913 44 L HN 0.233 nan 8.230 nan 0.000 0.440 49 D N -1.874 118.526 120.400 -0.001 0.000 2.278 49 D HA 0.105 4.745 4.640 -0.000 0.000 0.228 49 D C 0.717 177.015 176.300 -0.002 0.000 1.364 49 D CA 0.745 54.743 54.000 -0.002 0.000 1.345 49 D CB 0.408 41.208 40.800 -0.001 0.000 1.961 49 D HN 0.066 nan 8.370 nan 0.000 0.396 50 G N 0.166 108.969 108.800 0.005 0.000 4.180 50 G HA2 0.515 4.475 3.960 -0.000 0.000 0.234 50 G HA3 0.515 4.475 3.960 -0.000 0.000 0.234 50 G C -0.035 174.879 174.900 0.024 0.000 3.778 50 G CA 0.465 45.570 45.100 0.008 0.000 0.598 50 G HN 0.610 nan 8.290 nan 0.000 0.220 51 A N -0.502 122.337 122.820 0.032 0.000 1.780 51 A HA 0.524 4.844 4.320 -0.000 0.000 0.208 51 A C 2.128 179.748 177.584 0.061 0.000 1.761 51 A CA 1.521 53.587 52.037 0.048 0.000 1.183 51 A CB -0.312 18.711 19.000 0.038 0.000 1.162 51 A HN 1.389 nan 8.150 nan 0.000 0.472 52 V N -1.372 118.570 119.914 0.048 0.000 2.871 52 V HA -0.030 4.090 4.120 -0.000 0.000 0.256 52 V C 1.351 177.481 176.094 0.060 0.000 1.082 52 V CA 2.161 64.494 62.300 0.055 0.000 1.105 52 V CB -0.712 31.134 31.823 0.039 0.000 0.713 52 V HN 0.299 nan 8.190 nan 0.000 0.473 53 D N 0.842 121.271 120.400 0.048 0.000 2.144 53 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 53 D C 2.172 178.514 176.300 0.070 0.000 0.978 53 D CA 1.169 55.195 54.000 0.043 0.000 0.833 53 D CB -0.174 40.635 40.800 0.015 0.000 0.961 53 D HN 0.393 nan 8.370 nan 0.000 0.470 54 K N 0.198 120.652 120.400 0.091 0.000 2.026 54 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 54 K C 2.190 178.946 176.600 0.259 0.000 1.048 54 K CA 1.216 57.600 56.287 0.162 0.000 0.929 54 K CB -0.842 31.770 32.500 0.186 0.000 0.713 54 K HN 0.215 nan 8.250 nan 0.000 0.439 55 T N 0.823 115.496 114.554 0.197 0.000 2.904 55 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 55 T C 1.928 176.715 174.700 0.144 0.000 1.059 55 T CA 0.546 62.759 62.100 0.189 0.000 1.137 55 T CB -0.002 68.943 68.868 0.129 0.000 0.879 55 T HN -0.064 nan 8.240 nan 0.000 0.467 56 L N 0.920 122.208 121.223 0.108 0.000 2.131 56 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 56 L C 2.360 179.267 176.870 0.061 0.000 1.092 56 L CA 1.958 56.843 54.840 0.075 0.000 0.759 56 L CB -1.066 41.029 42.059 0.061 0.000 0.903 56 L HN 0.541 nan 8.230 nan 0.000 0.435 57 H N -1.848 117.191 119.070 -0.051 0.000 2.326 57 H HA -0.172 4.384 4.556 -0.000 0.000 0.301 57 H C 1.944 177.156 175.328 -0.193 0.000 1.081 57 H CA 1.891 57.837 56.048 -0.170 0.000 1.334 57 H CB -0.283 29.296 29.762 -0.305 0.000 1.385 57 H HN 0.376 nan 8.280 nan 0.000 0.504 58 Y N -1.043 119.160 120.300 -0.162 0.000 2.516 58 Y HA -0.029 4.521 4.550 -0.000 0.000 0.291 58 Y C 2.004 177.823 175.900 -0.135 0.000 1.131 58 Y CA 0.034 58.009 58.100 -0.207 0.000 1.281 58 Y CB 0.179 38.587 38.460 -0.086 0.000 1.013 58 Y HN 0.234 nan 8.280 nan 0.000 0.554 59 L N -0.003 121.246 121.223 0.043 0.000 2.068 59 L HA -0.072 4.268 4.340 -0.000 0.000 0.204 59 L C 2.144 179.006 176.870 -0.013 0.000 1.076 59 L CA 1.585 56.441 54.840 0.026 0.000 0.753 59 L CB -0.521 41.564 42.059 0.043 0.000 0.910 59 L HN 0.038 nan 8.230 nan 0.000 0.439 60 R N -0.855 119.621 120.500 -0.041 0.000 2.148 60 R HA -0.136 4.204 4.340 -0.000 0.000 0.223 60 R C 2.065 178.319 176.300 -0.078 0.000 1.088 60 R CA 0.986 57.057 56.100 -0.048 0.000 0.985 60 R CB -0.200 30.077 30.300 -0.038 0.000 0.880 60 R HN 0.426 nan 8.270 nan 0.000 0.451 61 E N 0.852 120.964 120.200 -0.146 0.000 2.110 61 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 61 E C 1.349 177.909 176.600 -0.066 0.000 0.988 61 E CA 1.173 57.481 56.400 -0.152 0.000 0.804 61 E CB 0.047 29.580 29.700 -0.278 0.000 0.745 61 E HN 0.362 nan 8.360 nan 0.000 0.458 62 A N -0.302 122.495 122.820 -0.040 0.000 2.278 62 A HA 0.280 4.600 4.320 -0.000 0.000 0.212 62 A C 1.463 179.038 177.584 -0.015 0.000 1.213 62 A CA 0.805 52.832 52.037 -0.017 0.000 0.840 62 A CB -0.210 18.786 19.000 -0.006 0.000 0.866 62 A HN 0.424 nan 8.150 nan 0.000 0.489 63 G N -1.022 107.766 108.800 -0.020 0.000 2.136 63 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 63 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 63 G C -0.084 174.811 174.900 -0.009 0.000 0.989 63 G CA 0.259 45.350 45.100 -0.015 0.000 0.682 63 G HN 0.378 nan 8.290 nan 0.000 0.522 64 I N 1.651 122.218 120.570 -0.006 0.000 2.352 64 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 64 I C 0.807 176.925 176.117 0.002 0.000 1.036 64 I CA -0.325 60.976 61.300 0.001 0.000 1.336 64 I CB 0.998 39.004 38.000 0.010 0.000 1.407 64 I HN 0.160 nan 8.210 nan 0.000 0.497 65 E N 4.516 124.716 120.200 -0.001 0.000 2.373 65 E HA 0.387 4.737 4.350 -0.000 0.000 0.263 65 E C -0.903 175.702 176.600 0.008 0.000 1.073 65 E CA -0.370 56.029 56.400 -0.000 0.000 0.894 65 E CB 2.087 31.782 29.700 -0.008 0.000 1.008 65 E HN 0.348 nan 8.360 nan 0.000 0.420 66 V N 1.316 121.239 119.914 0.015 0.000 2.569 66 V HA 0.586 4.706 4.120 -0.000 0.000 0.301 66 V C -1.293 174.822 176.094 0.035 0.000 1.044 66 V CA -0.416 61.902 62.300 0.030 0.000 0.874 66 V CB 1.417 33.265 31.823 0.041 0.000 1.002 66 V HN 0.722 nan 8.190 nan 0.000 0.424 67 A N 7.059 129.906 122.820 0.044 0.000 2.292 67 A HA 0.847 5.167 4.320 -0.000 0.000 0.319 67 A C -0.576 177.067 177.584 0.098 0.000 1.206 67 A CA -0.498 51.575 52.037 0.060 0.000 0.835 67 A CB 0.971 20.000 19.000 0.048 0.000 1.164 67 A HN 1.673 nan 8.150 nan 0.000 0.505 68 I N 0.696 121.329 120.570 0.104 0.000 2.412 68 I HA 0.785 4.955 4.170 -0.000 0.000 0.296 68 I C -1.171 175.059 176.117 0.188 0.000 0.987 68 I CA -0.717 60.659 61.300 0.126 0.000 1.180 68 I CB 1.273 39.319 38.000 0.076 0.000 1.340 68 I HN 0.480 nan 8.210 nan 0.000 0.455 69 F N 7.876 127.854 119.950 0.048 0.000 2.460 69 F HA 0.536 5.063 4.527 -0.000 0.000 0.341 69 F C -0.552 175.269 175.800 0.035 0.000 1.130 69 F CA -0.746 57.281 58.000 0.044 0.000 0.962 69 F CB 1.296 40.330 39.000 0.057 0.000 1.171 69 F HN 0.684 nan 8.300 nan 0.000 0.436 70 D N 2.331 122.351 120.400 -0.632 0.000 2.538 70 D HA 0.178 4.818 4.640 -0.000 0.000 0.231 70 D C 1.272 177.164 176.300 -0.681 0.000 1.229 70 D CA -0.079 53.606 54.000 -0.526 0.000 0.828 70 D CB 0.146 40.808 40.800 -0.229 0.000 1.035 70 D HN 0.644 nan 8.370 nan 0.000 0.495 71 G N 0.332 108.319 108.800 -1.355 0.000 3.332 71 G HA2 0.239 4.199 3.960 -0.000 0.000 0.242 71 G HA3 0.239 4.199 3.960 -0.000 0.000 0.242 71 G C 0.213 174.897 174.900 -0.359 0.000 1.276 71 G CA -0.271 44.397 45.100 -0.720 0.000 0.988 71 G HN 0.187 nan 8.290 nan 0.000 0.517 72 V N 0.672 120.385 119.914 -0.336 0.000 2.498 72 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 72 V C 0.101 176.154 176.094 -0.068 0.000 1.048 72 V CA -0.526 61.717 62.300 -0.095 0.000 0.967 72 V CB 1.342 33.126 31.823 -0.066 0.000 0.988 72 V HN 0.365 nan 8.190 nan 0.000 0.473 73 E N 6.023 126.210 120.200 -0.021 0.000 2.222 73 E HA 0.385 4.735 4.350 -0.000 0.000 0.272 73 E C -2.523 174.068 176.600 -0.015 0.000 0.982 73 E CA -2.138 54.251 56.400 -0.018 0.000 0.842 73 E CB 1.519 31.218 29.700 -0.002 0.000 1.144 73 E HN 0.464 nan 8.360 nan 0.000 0.397 74 P HA -0.033 nan 4.420 nan 0.000 0.266 74 P C -1.149 176.148 177.300 -0.005 0.000 1.215 74 P CA 0.223 63.319 63.100 -0.007 0.000 0.763 74 P CB -0.093 31.608 31.700 0.002 0.000 0.806 75 N N 0.979 119.671 118.700 -0.012 0.000 2.531 75 N HA -0.109 4.631 4.740 -0.000 0.000 0.279 75 N C -2.610 172.888 175.510 -0.020 0.000 1.267 75 N CA -0.380 52.657 53.050 -0.023 0.000 0.663 75 N CB -1.528 36.950 38.487 -0.015 0.000 0.886 75 N HN 0.358 nan 8.380 nan 0.000 0.544 76 P HA 0.054 nan 4.420 nan 0.000 0.269 76 P C -0.318 176.975 177.300 -0.011 0.000 1.209 76 P CA 0.242 63.338 63.100 -0.006 0.000 0.776 76 P CB 0.699 32.395 31.700 -0.006 0.000 0.876 77 K N 2.141 122.556 120.400 0.025 0.000 2.166 77 K HA 0.170 4.490 4.320 -0.000 0.000 0.245 77 K C 0.790 177.428 176.600 0.063 0.000 0.967 77 K CA -0.508 55.800 56.287 0.036 0.000 0.863 77 K CB 0.993 33.520 32.500 0.046 0.000 1.107 77 K HN 0.401 nan 8.250 nan 0.000 0.436 78 D N -0.069 120.388 120.400 0.095 0.000 2.178 78 D HA -0.186 4.454 4.640 -0.000 0.000 0.201 78 D C 1.349 177.707 176.300 0.096 0.000 0.980 78 D CA 1.811 55.894 54.000 0.139 0.000 0.842 78 D CB -0.592 40.329 40.800 0.203 0.000 0.948 78 D HN 0.664 nan 8.370 nan 0.000 0.472 79 T N -2.306 112.295 114.554 0.079 0.000 2.951 79 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 79 T C 1.646 176.404 174.700 0.098 0.000 1.073 79 T CA 1.058 63.201 62.100 0.072 0.000 1.134 79 T CB -0.757 68.147 68.868 0.060 0.000 0.884 79 T HN 0.264 nan 8.240 nan 0.000 0.479 80 N N 0.997 119.772 118.700 0.124 0.000 2.084 80 N HA -0.061 4.679 4.740 -0.000 0.000 0.190 80 N C 1.842 177.442 175.510 0.149 0.000 1.030 80 N CA 1.166 54.348 53.050 0.219 0.000 0.849 80 N CB -0.317 38.295 38.487 0.208 0.000 1.012 80 N HN 0.175 nan 8.380 nan 0.000 0.423 81 V N 1.786 121.743 119.914 0.071 0.000 2.295 81 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 81 V C 2.249 178.304 176.094 -0.064 0.000 1.049 81 V CA 1.599 63.894 62.300 -0.008 0.000 1.024 81 V CB -0.492 31.351 31.823 0.034 0.000 0.648 81 V HN 0.290 nan 8.190 nan 0.000 0.447 82 R N -0.093 120.401 120.500 -0.010 0.000 2.096 82 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 82 R C 2.008 178.276 176.300 -0.054 0.000 1.127 82 R CA 1.683 57.774 56.100 -0.015 0.000 0.968 82 R CB -0.447 29.866 30.300 0.021 0.000 0.861 82 R HN 0.548 nan 8.270 nan 0.000 0.440 83 D N -0.444 119.925 120.400 -0.053 0.000 2.149 83 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 83 D C 1.893 177.960 176.300 -0.389 0.000 0.972 83 D CA 1.305 55.268 54.000 -0.062 0.000 0.835 83 D CB -0.378 40.515 40.800 0.155 0.000 0.966 83 D HN 0.342 nan 8.370 nan 0.000 0.476 84 G N 1.000 109.289 108.800 -0.852 0.000 2.408 84 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 84 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 84 G C 1.603 176.191 174.900 -0.521 0.000 1.150 84 G CA 0.345 44.588 45.100 -1.429 0.000 0.776 84 G HN 0.221 nan 8.290 nan 0.000 0.542 85 L N 1.434 122.487 121.223 -0.284 0.000 2.083 85 L HA 0.182 4.522 4.340 -0.000 0.000 0.209 85 L C 2.966 179.835 176.870 -0.001 0.000 1.083 85 L CA 2.068 56.847 54.840 -0.101 0.000 0.752 85 L CB -0.679 41.334 42.059 -0.077 0.000 0.899 85 L HN 0.209 nan 8.230 nan 0.000 0.433 86 A N -1.164 121.625 122.820 -0.050 0.000 1.972 86 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 86 A C 2.194 179.783 177.584 0.008 0.000 1.169 86 A CA 1.945 53.978 52.037 -0.007 0.000 0.635 86 A CB -0.964 18.030 19.000 -0.009 0.000 0.810 86 A HN 0.335 nan 8.150 nan 0.000 0.446 87 V N -1.567 118.336 119.914 -0.019 0.000 2.407 87 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 87 V C 2.222 178.343 176.094 0.046 0.000 1.041 87 V CA 1.678 63.989 62.300 0.018 0.000 1.040 87 V CB -1.029 30.816 31.823 0.036 0.000 0.671 87 V HN 0.613 nan 8.190 nan 0.000 0.455 88 F N 1.235 121.136 119.950 -0.080 0.000 2.202 88 F HA -0.191 4.336 4.527 -0.000 0.000 0.301 88 F C 2.475 178.255 175.800 -0.034 0.000 1.082 88 F CA 1.806 59.775 58.000 -0.052 0.000 1.313 88 F CB -0.063 38.896 39.000 -0.068 0.000 1.024 88 F HN -0.028 nan 8.300 nan 0.000 0.495 89 R N -0.806 119.734 120.500 0.066 0.000 2.156 89 R HA 0.055 4.395 4.340 -0.000 0.000 0.207 89 R C 2.411 178.680 176.300 -0.051 0.000 1.040 89 R CA 0.551 56.648 56.100 -0.005 0.000 1.013 89 R CB -0.232 30.116 30.300 0.081 0.000 0.931 89 R HN 0.197 nan 8.270 nan 0.000 0.465 90 R N 0.957 121.441 120.500 -0.026 0.000 2.062 90 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 90 R C 1.176 177.449 176.300 -0.046 0.000 1.128 90 R CA 1.221 57.306 56.100 -0.024 0.000 0.960 90 R CB 0.225 30.523 30.300 -0.002 0.000 0.855 90 R HN 0.050 nan 8.270 nan 0.000 0.432 91 E N 0.787 120.951 120.200 -0.059 0.000 2.502 91 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 91 E C -0.138 176.384 176.600 -0.129 0.000 1.062 91 E CA 0.275 56.633 56.400 -0.070 0.000 0.867 91 E CB 0.189 29.864 29.700 -0.043 0.000 0.888 91 E HN 0.344 nan 8.360 nan 0.000 0.510 92 Q N -0.567 119.117 119.800 -0.193 0.000 2.470 92 Q HA -0.178 4.162 4.340 -0.000 0.000 0.294 92 Q C -0.514 175.269 176.000 -0.362 0.000 1.356 92 Q CA 0.217 55.868 55.803 -0.254 0.000 0.805 92 Q CB -2.516 26.135 28.738 -0.146 0.000 1.157 92 Q HN 0.277 nan 8.270 nan 0.000 0.431 93 C N 0.024 118.966 119.300 -0.596 0.000 2.656 93 C HA 0.094 4.554 4.460 -0.000 0.000 0.391 93 C C 1.776 176.370 174.990 -0.660 0.000 1.300 93 C CA -0.119 58.555 59.018 -0.574 0.000 2.302 93 C CB 0.738 28.203 27.740 -0.459 0.000 2.655 93 C HN 0.572 nan 8.230 nan 0.000 0.656 94 D N -0.603 119.668 120.400 -0.215 0.000 2.482 94 D HA 0.275 4.915 4.640 -0.000 0.000 0.251 94 D C -0.003 176.384 176.300 0.145 0.000 1.073 94 D CA 0.360 54.338 54.000 -0.037 0.000 0.892 94 D CB 0.497 41.280 40.800 -0.028 0.000 1.202 94 D HN 0.605 nan 8.370 nan 0.000 0.496 95 I N 0.627 121.299 120.570 0.170 0.000 2.894 95 I HA 0.369 4.539 4.170 -0.000 0.000 0.302 95 I C -1.453 174.794 176.117 0.217 0.000 1.188 95 I CA -0.906 60.501 61.300 0.179 0.000 1.014 95 I CB 2.666 40.723 38.000 0.096 0.000 1.242 95 I HN -0.282 nan 8.210 nan 0.000 0.430 96 I N 6.387 127.054 120.570 0.161 0.000 2.404 96 I HA 0.423 4.593 4.170 -0.000 0.000 0.293 96 I C -1.006 175.176 176.117 0.109 0.000 0.992 96 I CA -0.811 60.572 61.300 0.139 0.000 1.149 96 I CB 1.841 39.888 38.000 0.078 0.000 1.315 96 I HN 0.141 nan 8.210 nan 0.000 0.446 97 V N 4.644 124.630 119.914 0.119 0.000 2.349 97 V HA 0.312 4.432 4.120 -0.000 0.000 0.284 97 V C 0.129 176.303 176.094 0.134 0.000 1.014 97 V CA -0.580 61.788 62.300 0.112 0.000 0.826 97 V CB 1.605 33.487 31.823 0.099 0.000 1.009 97 V HN 0.844 nan 8.190 nan 0.000 0.431 98 T N 2.033 116.682 114.554 0.159 0.000 2.837 98 T HA 0.701 5.051 4.350 -0.000 0.000 0.285 98 T C -0.534 174.299 174.700 0.223 0.000 0.984 98 T CA -0.724 61.499 62.100 0.205 0.000 1.049 98 T CB 1.787 70.843 68.868 0.314 0.000 0.947 98 T HN 0.613 nan 8.240 nan 0.000 0.472 99 V N 2.657 122.654 119.914 0.137 0.000 2.524 99 V HA 0.812 4.932 4.120 -0.000 0.000 0.297 99 V C 0.011 176.111 176.094 0.011 0.000 1.035 99 V CA 0.898 63.267 62.300 0.114 0.000 0.867 99 V CB 0.751 32.634 31.823 0.100 0.000 1.004 99 V HN 1.648 nan 8.190 nan 0.000 0.426 100 G N 4.175 112.957 108.800 -0.030 0.000 2.332 100 G HA2 0.442 4.402 3.960 -0.000 0.000 0.265 100 G HA3 0.442 4.402 3.960 -0.000 0.000 0.265 100 G C 0.184 174.960 174.900 -0.206 0.000 1.329 100 G CA 0.110 45.148 45.100 -0.104 0.000 0.949 100 G HN 1.478 nan 8.290 nan 0.000 0.476 101 G N -0.808 107.890 108.800 -0.171 0.000 2.679 101 G HA2 0.511 4.471 3.960 -0.000 0.000 0.202 101 G HA3 0.511 4.471 3.960 -0.000 0.000 0.202 101 G C 1.580 176.350 174.900 -0.216 0.000 1.566 101 G CA 0.928 45.963 45.100 -0.108 0.000 1.074 101 G HN 1.764 nan 8.290 nan 0.000 0.564 102 G N -0.460 108.320 108.800 -0.033 0.000 2.418 102 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 102 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 102 G C 2.096 176.980 174.900 -0.025 0.000 1.158 102 G CA 1.663 46.783 45.100 0.033 0.000 0.771 102 G HN 0.502 nan 8.290 nan 0.000 0.545 103 S N 1.975 117.640 115.700 -0.059 0.000 2.354 103 S HA -0.093 4.376 4.470 -0.000 0.000 0.219 103 S C 0.107 174.681 174.600 -0.042 0.000 1.035 103 S CA 1.663 59.838 58.200 -0.042 0.000 1.037 103 S CB -1.176 62.000 63.200 -0.039 0.000 0.956 103 S HN 0.292 nan 8.310 nan 0.000 0.428 104 P HA -0.069 nan 4.420 nan 0.000 0.221 104 P C 0.716 178.033 177.300 0.029 0.000 1.145 104 P CA 1.163 64.233 63.100 -0.050 0.000 0.795 104 P CB -0.140 31.495 31.700 -0.107 0.000 0.775 105 H N -1.290 117.809 119.070 0.048 0.000 2.363 105 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 105 H C 1.535 176.881 175.328 0.030 0.000 1.074 105 H CA 0.828 56.902 56.048 0.044 0.000 1.354 105 H CB -0.188 29.603 29.762 0.049 0.000 1.397 105 H HN 0.083 nan 8.280 nan 0.000 0.516 106 D N 0.058 120.540 120.400 0.137 0.000 2.117 106 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 106 D C 2.250 178.576 176.300 0.043 0.000 0.982 106 D CA 0.643 54.682 54.000 0.065 0.000 0.828 106 D CB -0.704 40.110 40.800 0.023 0.000 0.967 106 D HN 0.305 nan 8.370 nan 0.000 0.464 107 C N 0.733 120.068 119.300 0.057 0.000 2.429 107 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 107 C C 2.829 177.862 174.990 0.071 0.000 1.262 107 C CA 1.533 60.597 59.018 0.076 0.000 1.733 107 C CB -1.159 26.657 27.740 0.125 0.000 2.010 107 C HN 0.421 nan 8.230 nan 0.000 0.483 108 G N -0.079 108.774 108.800 0.088 0.000 2.418 108 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 108 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 108 G C 1.790 176.692 174.900 0.003 0.000 1.158 108 G CA 0.809 45.947 45.100 0.063 0.000 0.771 108 G HN 0.670 nan 8.290 nan 0.000 0.545 109 K N 0.202 120.610 120.400 0.014 0.000 2.057 109 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 109 K C 2.768 179.339 176.600 -0.049 0.000 1.049 109 K CA 0.900 57.173 56.287 -0.024 0.000 0.931 109 K CB -0.469 32.026 32.500 -0.009 0.000 0.714 109 K HN 0.266 nan 8.250 nan 0.000 0.440 110 G N 1.893 110.679 108.800 -0.024 0.000 2.514 110 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 110 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 110 G C 1.515 176.379 174.900 -0.060 0.000 1.198 110 G CA 1.169 46.258 45.100 -0.018 0.000 0.780 110 G HN 0.169 nan 8.290 nan 0.000 0.565 111 I N 1.415 121.928 120.570 -0.094 0.000 2.151 111 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 111 I C 3.103 179.051 176.117 -0.283 0.000 1.080 111 I CA 1.163 62.348 61.300 -0.192 0.000 1.339 111 I CB -0.615 37.251 38.000 -0.225 0.000 1.039 111 I HN 0.264 nan 8.210 nan 0.000 0.409 112 G N 1.185 109.838 108.800 -0.244 0.000 2.446 112 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 112 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 112 G C 1.685 176.487 174.900 -0.163 0.000 1.168 112 G CA 0.861 45.812 45.100 -0.247 0.000 0.771 112 G HN 0.336 nan 8.290 nan 0.000 0.551 113 I N 1.406 121.904 120.570 -0.120 0.000 2.142 113 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 113 I C 3.288 179.388 176.117 -0.029 0.000 1.078 113 I CA 1.168 62.408 61.300 -0.099 0.000 1.343 113 I CB -0.253 37.639 38.000 -0.180 0.000 1.046 113 I HN 0.239 nan 8.210 nan 0.000 0.405 114 A N 0.496 123.282 122.820 -0.056 0.000 2.019 114 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 114 A C 2.425 179.987 177.584 -0.037 0.000 1.164 114 A CA 1.651 53.678 52.037 -0.017 0.000 0.644 114 A CB -0.690 18.302 19.000 -0.014 0.000 0.805 114 A HN 0.450 nan 8.150 nan 0.000 0.449 115 A N -1.536 121.211 122.820 -0.122 0.000 2.119 115 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 115 A C 1.976 179.516 177.584 -0.073 0.000 1.152 115 A CA 1.815 53.779 52.037 -0.122 0.000 0.708 115 A CB -0.420 18.362 19.000 -0.363 0.000 0.805 115 A HN 0.379 nan 8.150 nan 0.000 0.460 116 T N -1.257 113.247 114.554 -0.083 0.000 2.990 116 T HA 0.215 4.565 4.350 -0.000 0.000 0.250 116 T C -0.030 174.420 174.700 -0.417 0.000 1.041 116 T CA 0.292 62.272 62.100 -0.200 0.000 1.010 116 T CB -0.037 68.712 68.868 -0.198 0.000 1.003 116 T HN 0.584 nan 8.240 nan 0.000 0.499 117 H N 0.537 119.513 119.070 -0.157 0.000 2.797 117 H HA 0.457 5.013 4.556 -0.000 0.000 0.372 117 H C -0.180 175.149 175.328 0.001 0.000 1.168 117 H CA -0.921 55.020 56.048 -0.177 0.000 1.163 117 H CB 1.080 30.495 29.762 -0.578 0.000 1.778 117 H HN -0.056 nan 8.280 nan 0.000 0.551 118 E N 1.550 121.896 120.200 0.242 0.000 3.603 118 E HA 0.127 4.477 4.350 -0.000 0.000 0.281 118 E C -0.016 176.705 176.600 0.202 0.000 1.407 118 E CA 0.541 57.060 56.400 0.200 0.000 1.463 118 E CB -1.101 28.715 29.700 0.194 0.000 1.211 118 E HN 0.863 nan 8.360 nan 0.000 0.440 119 G N 3.000 111.905 108.800 0.175 0.000 2.515 119 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.208 119 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.208 119 G C -0.418 174.567 174.900 0.141 0.000 0.737 119 G CA 0.329 45.508 45.100 0.131 0.000 0.987 119 G HN 0.549 nan 8.290 nan 0.000 0.307 120 D N 1.337 121.836 120.400 0.165 0.000 2.879 120 D HA -0.125 4.515 4.640 -0.000 0.000 0.129 120 D C 1.700 178.099 176.300 0.165 0.000 0.980 120 D CA 0.457 54.532 54.000 0.124 0.000 1.223 120 D CB -1.160 39.674 40.800 0.056 0.000 0.564 120 D HN 1.594 nan 8.370 nan 0.000 0.551 121 L N 0.153 121.509 121.223 0.221 0.000 3.210 121 L HA -0.424 3.916 4.340 -0.000 0.000 0.221 121 L C 2.115 179.040 176.870 0.090 0.000 3.867 121 L CA 2.645 57.636 54.840 0.252 0.000 0.726 121 L CB -1.721 40.520 42.059 0.304 0.000 2.988 121 L HN 0.483 nan 8.230 nan 0.000 0.412 122 Y N 0.377 120.469 120.300 -0.345 0.000 2.207 122 Y HA -0.311 4.239 4.550 -0.000 0.000 0.287 122 Y C 3.102 178.723 175.900 -0.465 0.000 1.156 122 Y CA 1.895 59.559 58.100 -0.725 0.000 1.182 122 Y CB -0.159 37.977 38.460 -0.540 0.000 0.979 122 Y HN 0.490 nan 8.280 nan 0.000 0.521 123 Q N -0.499 119.098 119.800 -0.338 0.000 2.217 123 Q HA -0.271 4.069 4.340 -0.000 0.000 0.209 123 Q C 0.627 176.274 176.000 -0.588 0.000 0.988 123 Q CA 2.017 57.507 55.803 -0.523 0.000 0.878 123 Q CB -0.288 28.045 28.738 -0.675 0.000 0.909 123 Q HN 0.686 nan 8.270 nan 0.000 0.424 124 Y N -0.687 119.514 120.300 -0.165 0.000 2.532 124 Y HA 0.408 4.958 4.550 -0.000 0.000 0.283 124 Y C 0.399 176.240 175.900 -0.098 0.000 1.181 124 Y CA -0.208 57.816 58.100 -0.126 0.000 1.256 124 Y CB 0.007 38.389 38.460 -0.130 0.000 1.112 124 Y HN 0.060 nan 8.280 nan 0.000 0.521 125 A N 0.775 123.544 122.820 -0.085 0.000 2.477 125 A HA 0.559 4.879 4.320 -0.000 0.000 0.246 125 A C 1.059 178.634 177.584 -0.014 0.000 1.078 125 A CA 0.919 52.950 52.037 -0.010 0.000 0.770 125 A CB -0.548 18.341 19.000 -0.185 0.000 1.011 125 A HN 0.673 nan 8.150 nan 0.000 0.494 126 G N 0.337 109.167 108.800 0.050 0.000 2.362 126 G HA2 0.343 4.303 3.960 -0.000 0.000 0.517 126 G HA3 0.343 4.303 3.960 -0.000 0.000 0.517 126 G C -0.452 174.469 174.900 0.035 0.000 1.256 126 G CA -0.303 44.816 45.100 0.032 0.000 1.027 126 G HN 2.165 nan 8.290 nan 0.000 0.491 127 I N -3.293 117.294 120.570 0.029 0.000 2.342 127 I HA 0.829 4.999 4.170 -0.000 0.000 0.291 127 I C 0.522 176.659 176.117 0.033 0.000 1.010 127 I CA -0.313 61.003 61.300 0.027 0.000 1.308 127 I CB 1.543 39.565 38.000 0.036 0.000 1.400 127 I HN 0.756 nan 8.210 nan 0.000 0.488 128 E N 2.729 122.950 120.200 0.035 0.000 2.320 128 E HA -0.201 4.149 4.350 -0.000 0.000 0.234 128 E C 0.811 177.443 176.600 0.055 0.000 1.183 128 E CA 1.190 57.627 56.400 0.063 0.000 0.713 128 E CB -1.444 28.312 29.700 0.093 0.000 1.226 128 E HN 1.021 nan 8.360 nan 0.000 0.382 129 T N -3.340 111.235 114.554 0.034 0.000 3.086 129 T HA 0.296 4.646 4.350 -0.000 0.000 0.250 129 T C 0.660 175.393 174.700 0.056 0.000 1.074 129 T CA -0.394 61.747 62.100 0.068 0.000 0.988 129 T CB 0.277 69.202 68.868 0.095 0.000 0.988 129 T HN 0.029 nan 8.240 nan 0.000 0.530 130 L N 1.419 122.607 121.223 -0.058 0.000 2.399 130 L HA 0.563 4.903 4.340 -0.000 0.000 0.265 130 L C 1.259 178.138 176.870 0.015 0.000 1.089 130 L CA 0.244 54.983 54.840 -0.168 0.000 0.802 130 L CB 1.639 43.503 42.059 -0.325 0.000 1.180 130 L HN 0.128 nan 8.230 nan 0.000 0.454 131 T N -1.130 113.517 114.554 0.155 0.000 3.105 131 T HA 0.255 4.605 4.350 -0.000 0.000 0.257 131 T C 0.259 174.992 174.700 0.054 0.000 0.949 131 T CA -0.142 62.029 62.100 0.117 0.000 0.959 131 T CB 0.300 69.238 68.868 0.117 0.000 1.205 131 T HN 0.428 nan 8.240 nan 0.000 0.496 132 N N 2.606 121.318 118.700 0.021 0.000 2.430 132 N HA 0.415 5.155 4.740 -0.000 0.000 0.298 132 N C -3.014 172.411 175.510 -0.141 0.000 1.130 132 N CA -1.887 51.071 53.050 -0.154 0.000 0.894 132 N CB 0.962 39.225 38.487 -0.375 0.000 1.209 132 N HN 0.104 nan 8.380 nan 0.000 0.503 133 P HA 0.152 nan 4.420 nan 0.000 0.276 133 P C 0.147 177.376 177.300 -0.119 0.000 1.243 133 P CA -0.097 62.914 63.100 -0.149 0.000 0.768 133 P CB 0.680 32.327 31.700 -0.088 0.000 0.856 134 L N 5.059 126.211 121.223 -0.118 0.000 2.479 134 L HA 0.176 4.516 4.340 -0.000 0.000 0.270 134 L C -1.686 175.142 176.870 -0.070 0.000 1.236 134 L CA -1.701 53.082 54.840 -0.094 0.000 0.823 134 L CB -0.903 41.090 42.059 -0.109 0.000 1.098 134 L HN 0.224 nan 8.230 nan 0.000 0.500 135 P HA 0.130 nan 4.420 nan 0.000 0.272 135 P C -2.473 174.830 177.300 0.004 0.000 1.230 135 P CA -1.106 61.998 63.100 0.006 0.000 0.788 135 P CB -0.315 31.421 31.700 0.060 0.000 0.949 136 P HA 0.085 nan 4.420 nan 0.000 0.264 136 P C -0.566 176.756 177.300 0.036 0.000 1.193 136 P CA 0.886 64.005 63.100 0.031 0.000 0.763 136 P CB 0.280 32.007 31.700 0.045 0.000 0.810 137 I N 3.185 123.769 120.570 0.024 0.000 2.418 137 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 137 I C -0.153 175.986 176.117 0.036 0.000 1.008 137 I CA -1.079 60.238 61.300 0.028 0.000 1.104 137 I CB 2.127 40.130 38.000 0.005 0.000 1.264 137 I HN -0.013 nan 8.210 nan 0.000 0.438 138 V N 5.896 125.842 119.914 0.052 0.000 2.333 138 V HA 0.544 4.664 4.120 -0.000 0.000 0.274 138 V C 0.402 176.532 176.094 0.059 0.000 1.028 138 V CA -0.497 61.836 62.300 0.055 0.000 0.851 138 V CB 1.269 33.127 31.823 0.058 0.000 1.000 138 V HN 0.803 nan 8.190 nan 0.000 0.456 139 A N 5.048 127.884 122.820 0.028 0.000 2.256 139 A HA 0.678 4.998 4.320 -0.000 0.000 0.317 139 A C -0.333 177.271 177.584 0.034 0.000 1.318 139 A CA -0.486 51.546 52.037 -0.008 0.000 0.894 139 A CB 1.218 20.079 19.000 -0.232 0.000 1.165 139 A HN 1.103 nan 8.150 nan 0.000 0.525 140 V N 4.208 124.214 119.914 0.152 0.000 2.364 140 V HA 0.351 4.471 4.120 -0.000 0.000 0.272 140 V C -0.054 176.215 176.094 0.292 0.000 1.036 140 V CA -0.689 61.715 62.300 0.173 0.000 0.880 140 V CB 0.966 32.868 31.823 0.132 0.000 0.991 140 V HN 0.860 nan 8.190 nan 0.000 0.460 141 N N 4.132 122.977 118.700 0.241 0.000 2.438 141 N HA 0.315 5.055 4.740 -0.000 0.000 0.282 141 N C 0.157 175.779 175.510 0.187 0.000 1.037 141 N CA -0.242 52.992 53.050 0.306 0.000 0.942 141 N CB 1.919 40.559 38.487 0.255 0.000 1.136 141 N HN 0.781 nan 8.380 nan 0.000 0.481 142 T N 1.100 115.743 114.554 0.148 0.000 3.084 142 T HA 0.122 4.472 4.350 -0.000 0.000 0.270 142 T C -0.134 174.610 174.700 0.072 0.000 1.008 142 T CA 0.170 62.323 62.100 0.089 0.000 0.900 142 T CB 0.284 69.186 68.868 0.057 0.000 1.084 142 T HN 0.421 nan 8.240 nan 0.000 0.538 143 T N 1.859 116.469 114.554 0.094 0.000 2.991 143 T HA 0.567 4.917 4.350 -0.000 0.000 0.303 143 T C -0.829 173.931 174.700 0.100 0.000 1.015 143 T CA -0.497 61.652 62.100 0.081 0.000 1.007 143 T CB 1.174 70.087 68.868 0.074 0.000 1.034 143 T HN 0.055 nan 8.240 nan 0.000 0.446 144 A N 3.039 125.905 122.820 0.076 0.000 3.091 144 A HA 0.628 4.948 4.320 -0.000 0.000 0.264 144 A C 1.193 178.834 177.584 0.096 0.000 1.673 144 A CA 0.344 52.429 52.037 0.080 0.000 1.362 144 A CB -0.780 18.245 19.000 0.043 0.000 1.137 144 A HN 0.990 nan 8.150 nan 0.000 0.617 145 G N -0.374 108.509 108.800 0.138 0.000 2.610 145 G HA2 0.102 4.062 3.960 -0.000 0.000 0.171 145 G HA3 0.102 4.062 3.960 -0.000 0.000 0.171 145 G C 1.377 176.447 174.900 0.283 0.000 1.281 145 G CA 0.951 46.148 45.100 0.162 0.000 0.691 145 G HN 0.681 nan 8.290 nan 0.000 0.691 146 T N -1.312 113.417 114.554 0.292 0.000 2.937 146 T HA 0.362 4.712 4.350 -0.000 0.000 0.260 146 T C 1.838 176.762 174.700 0.372 0.000 1.051 146 T CA 1.760 64.085 62.100 0.375 0.000 1.141 146 T CB -0.170 68.852 68.868 0.256 0.000 0.879 146 T HN 1.828 nan 8.240 nan 0.000 0.459 147 A N 0.952 123.944 122.820 0.286 0.000 2.860 147 A HA -0.183 4.137 4.320 -0.000 0.000 0.267 147 A C 1.740 179.402 177.584 0.131 0.000 1.421 147 A CA 1.342 53.502 52.037 0.204 0.000 0.831 147 A CB -2.675 16.459 19.000 0.224 0.000 1.041 147 A HN 1.352 nan 8.150 nan 0.000 0.623 148 S N 0.281 116.088 115.700 0.178 0.000 2.515 148 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 148 S C 1.433 176.027 174.600 -0.009 0.000 0.987 148 S CA 0.857 59.133 58.200 0.127 0.000 0.936 148 S CB -0.226 63.098 63.200 0.205 0.000 0.766 148 S HN 1.050 nan 8.310 nan 0.000 0.528 149 E N 1.219 121.335 120.200 -0.140 0.000 2.515 149 E HA 0.011 4.361 4.350 -0.000 0.000 0.201 149 E C 1.172 177.695 176.600 -0.129 0.000 1.071 149 E CA 0.433 56.650 56.400 -0.305 0.000 0.880 149 E CB -0.142 29.326 29.700 -0.387 0.000 0.828 149 E HN 0.506 nan 8.360 nan 0.000 0.540 150 V N 0.224 120.086 119.914 -0.087 0.000 3.426 150 V HA 0.057 4.177 4.120 -0.000 0.000 0.279 150 V C 0.542 176.560 176.094 -0.126 0.000 1.544 150 V CA 0.411 62.657 62.300 -0.091 0.000 1.017 150 V CB 1.047 32.819 31.823 -0.085 0.000 0.821 150 V HN 0.124 nan 8.190 nan 0.000 0.432 151 T N 1.538 116.028 114.554 -0.107 0.000 2.904 151 T HA 0.184 4.534 4.350 -0.000 0.000 0.290 151 T C 1.275 175.961 174.700 -0.023 0.000 1.018 151 T CA -0.362 61.683 62.100 -0.093 0.000 1.075 151 T CB 1.006 69.855 68.868 -0.033 0.000 0.986 151 T HN 0.444 nan 8.240 nan 0.000 0.523 152 R N 1.276 121.767 120.500 -0.014 0.000 2.310 152 R HA 0.064 4.404 4.340 -0.000 0.000 0.202 152 R C -0.497 175.712 176.300 -0.150 0.000 0.933 152 R CA 0.250 56.290 56.100 -0.100 0.000 1.054 152 R CB -0.230 29.972 30.300 -0.162 0.000 0.985 152 R HN 0.567 nan 8.270 nan 0.000 0.489 153 H N 0.090 119.146 119.070 -0.023 0.000 2.467 153 H HA 0.295 4.851 4.556 -0.000 0.000 0.331 153 H C -0.803 174.522 175.328 -0.006 0.000 1.120 153 H CA -0.552 55.498 56.048 0.004 0.000 1.270 153 H CB 1.640 31.427 29.762 0.040 0.000 1.466 153 H HN 0.100 nan 8.280 nan 0.000 0.504 154 C N 4.765 124.117 119.300 0.087 0.000 2.316 154 C HA 0.611 5.071 4.460 -0.000 0.000 0.324 154 C C -0.589 174.392 174.990 -0.016 0.000 1.226 154 C CA -0.594 58.441 59.018 0.029 0.000 1.450 154 C CB -0.815 26.925 27.740 -0.000 0.000 2.123 154 C HN 0.720 nan 8.230 nan 0.000 0.454 155 V N 9.006 128.882 119.914 -0.064 0.000 2.407 155 V HA 0.718 4.838 4.120 -0.000 0.000 0.291 155 V C -1.354 174.572 176.094 -0.280 0.000 1.018 155 V CA -0.305 61.890 62.300 -0.175 0.000 0.842 155 V CB 1.230 32.992 31.823 -0.102 0.000 0.996 155 V HN 0.790 nan 8.190 nan 0.000 0.426 156 L N 4.521 125.398 121.223 -0.577 0.000 2.256 156 L HA 0.721 5.061 4.340 -0.000 0.000 0.261 156 L C 0.429 177.016 176.870 -0.472 0.000 1.022 156 L CA -0.392 54.133 54.840 -0.526 0.000 0.828 156 L CB 2.169 43.876 42.059 -0.588 0.000 1.374 156 L HN 0.653 nan 8.230 nan 0.000 0.436 157 T N 1.348 115.782 114.554 -0.201 0.000 2.771 157 T HA 0.269 4.619 4.350 -0.000 0.000 0.281 157 T C 0.142 174.900 174.700 0.097 0.000 0.982 157 T CA -0.456 61.618 62.100 -0.043 0.000 0.978 157 T CB 0.707 69.564 68.868 -0.018 0.000 0.930 157 T HN 0.371 nan 8.240 nan 0.000 0.447 158 N N 2.340 121.166 118.700 0.211 0.000 2.442 158 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 158 N C 0.932 176.448 175.510 0.009 0.000 1.138 158 N CA 0.058 53.183 53.050 0.124 0.000 0.956 158 N CB 1.209 39.637 38.487 -0.097 0.000 1.067 158 N HN 0.453 nan 8.380 nan 0.000 0.474 159 T N 2.816 117.369 114.554 -0.002 0.000 2.857 159 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 159 T C 1.455 176.134 174.700 -0.036 0.000 1.048 159 T CA 1.089 63.183 62.100 -0.009 0.000 1.139 159 T CB 0.045 68.915 68.868 0.004 0.000 0.874 159 T HN 0.566 nan 8.240 nan 0.000 0.455 160 E N 0.808 120.963 120.200 -0.076 0.000 2.072 160 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 160 E C 2.418 178.972 176.600 -0.077 0.000 0.985 160 E CA 1.630 57.981 56.400 -0.082 0.000 0.801 160 E CB -0.105 29.526 29.700 -0.114 0.000 0.750 160 E HN 0.630 nan 8.360 nan 0.000 0.452 161 T N -3.889 110.601 114.554 -0.107 0.000 3.044 161 T HA 0.201 4.551 4.350 -0.000 0.000 0.255 161 T C 1.461 176.151 174.700 -0.017 0.000 1.073 161 T CA 1.491 63.553 62.100 -0.064 0.000 1.125 161 T CB 0.026 68.844 68.868 -0.083 0.000 0.908 161 T HN 0.256 nan 8.240 nan 0.000 0.480 162 K N -0.908 119.485 120.400 -0.012 0.000 3.553 162 K HA 0.035 4.355 4.320 -0.000 0.000 0.303 162 K C 0.575 177.197 176.600 0.036 0.000 1.327 162 K CA 1.433 57.727 56.287 0.012 0.000 0.983 162 K CB -2.742 29.764 32.500 0.009 0.000 1.275 162 K HN 1.731 nan 8.250 nan 0.000 0.453 163 V N 0.978 120.927 119.914 0.060 0.000 2.713 163 V HA 0.720 4.840 4.120 -0.000 0.000 0.307 163 V C 0.615 176.792 176.094 0.139 0.000 1.052 163 V CA -0.645 61.712 62.300 0.094 0.000 0.967 163 V CB 1.264 33.156 31.823 0.115 0.000 1.019 163 V HN 0.397 nan 8.190 nan 0.000 0.459 164 K N 2.949 123.409 120.400 0.100 0.000 2.295 164 K HA 0.627 4.947 4.320 -0.000 0.000 0.270 164 K C -0.802 175.921 176.600 0.206 0.000 1.011 164 K CA 0.277 56.604 56.287 0.067 0.000 0.953 164 K CB 0.838 33.313 32.500 -0.041 0.000 0.956 164 K HN 0.741 nan 8.250 nan 0.000 0.477 165 F N -1.419 118.595 119.950 0.108 0.000 2.620 165 F HA 0.682 5.209 4.527 -0.000 0.000 0.320 165 F C -1.091 174.762 175.800 0.089 0.000 1.069 165 F CA -1.300 56.776 58.000 0.126 0.000 0.953 165 F CB 0.911 40.048 39.000 0.229 0.000 1.322 165 F HN 0.071 nan 8.300 nan 0.000 0.479 166 V N 2.546 122.620 119.914 0.266 0.000 2.656 166 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 166 V C -0.430 175.798 176.094 0.223 0.000 1.051 166 V CA -0.822 61.573 62.300 0.158 0.000 0.893 166 V CB 1.802 33.724 31.823 0.165 0.000 0.999 166 V HN 0.755 nan 8.190 nan 0.000 0.426 167 I N 3.751 124.412 120.570 0.152 0.000 2.355 167 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 167 I C -0.775 175.345 176.117 0.005 0.000 0.999 167 I CA -0.719 60.642 61.300 0.102 0.000 1.163 167 I CB 1.930 39.992 38.000 0.103 0.000 1.316 167 I HN 0.303 nan 8.210 nan 0.000 0.454 168 V N 5.263 125.157 119.914 -0.033 0.000 2.313 168 V HA 0.490 4.610 4.120 -0.000 0.000 0.278 168 V C -0.105 175.934 176.094 -0.092 0.000 1.017 168 V CA -0.149 62.069 62.300 -0.136 0.000 0.823 168 V CB 1.200 32.924 31.823 -0.165 0.000 1.010 168 V HN 0.783 nan 8.190 nan 0.000 0.443 169 S N 4.102 119.735 115.700 -0.111 0.000 2.556 169 S HA 0.431 4.901 4.470 -0.000 0.000 0.271 169 S C 0.356 174.923 174.600 -0.055 0.000 1.135 169 S CA -0.671 57.483 58.200 -0.077 0.000 0.858 169 S CB 1.456 64.547 63.200 -0.181 0.000 1.114 169 S HN 0.800 nan 8.310 nan 0.000 0.468 170 W N 3.544 124.806 121.300 -0.064 0.000 2.465 170 W HA 0.018 4.678 4.660 -0.000 0.000 0.268 170 W C 0.839 177.333 176.519 -0.041 0.000 1.242 170 W CA 0.439 57.752 57.345 -0.054 0.000 1.248 170 W CB -0.673 28.766 29.460 -0.035 0.000 1.118 170 W HN 0.647 nan 8.180 nan 0.000 0.587 171 R N 0.942 120.957 120.500 -0.808 0.000 2.280 171 R HA -0.021 4.319 4.340 -0.000 0.000 0.207 171 R C 1.537 177.635 176.300 -0.337 0.000 1.043 171 R CA 1.115 56.763 56.100 -0.753 0.000 1.006 171 R CB -0.431 29.378 30.300 -0.818 0.000 0.885 171 R HN 0.392 nan 8.270 nan 0.000 0.467 172 N N 0.049 118.610 118.700 -0.230 0.000 2.446 172 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 172 N C -0.394 175.066 175.510 -0.084 0.000 1.054 172 N CA -0.202 52.766 53.050 -0.136 0.000 0.905 172 N CB 0.201 38.622 38.487 -0.110 0.000 0.973 172 N HN -0.067 nan 8.380 nan 0.000 0.448 173 L N 2.520 123.705 121.223 -0.064 0.000 2.584 173 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 173 L C -1.913 174.940 176.870 -0.029 0.000 1.195 173 L CA -1.216 53.607 54.840 -0.028 0.000 0.920 173 L CB -0.357 41.715 42.059 0.022 0.000 1.173 173 L HN -0.067 nan 8.230 nan 0.000 0.489 174 P HA 0.097 nan 4.420 nan 0.000 0.268 174 P C 0.480 177.784 177.300 0.006 0.000 1.208 174 P CA 0.020 63.109 63.100 -0.019 0.000 0.777 174 P CB 0.589 32.268 31.700 -0.035 0.000 0.875 175 S N -0.237 115.474 115.700 0.018 0.000 2.383 175 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 175 S C 0.750 175.382 174.600 0.052 0.000 1.026 175 S CA 0.795 59.018 58.200 0.037 0.000 0.981 175 S CB -0.008 63.217 63.200 0.040 0.000 0.818 175 S HN 0.295 nan 8.310 nan 0.000 0.472 176 V N 1.580 121.529 119.914 0.059 0.000 2.733 176 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 176 V C -0.539 175.604 176.094 0.082 0.000 1.084 176 V CA -0.893 61.465 62.300 0.096 0.000 0.905 176 V CB 2.147 34.059 31.823 0.147 0.000 1.010 176 V HN 0.339 nan 8.190 nan 0.000 0.424 177 S N 5.188 120.947 115.700 0.098 0.000 2.549 177 S HA 0.868 5.338 4.470 -0.000 0.000 0.297 177 S C -0.902 173.803 174.600 0.174 0.000 1.115 177 S CA -0.600 57.651 58.200 0.085 0.000 1.059 177 S CB 1.510 64.742 63.200 0.055 0.000 1.046 177 S HN 0.535 nan 8.310 nan 0.000 0.506 178 I N 2.728 123.390 120.570 0.152 0.000 2.468 178 I HA 0.368 4.538 4.170 -0.000 0.000 0.285 178 I C -0.567 175.663 176.117 0.189 0.000 1.039 178 I CA -0.509 60.908 61.300 0.195 0.000 1.074 178 I CB 1.877 39.950 38.000 0.122 0.000 1.228 178 I HN 0.671 nan 8.210 nan 0.000 0.436 179 N N 5.055 123.907 118.700 0.254 0.000 2.800 179 N HA 0.153 4.893 4.740 -0.000 0.000 0.240 179 N C -1.282 174.368 175.510 0.233 0.000 1.096 179 N CA -0.368 52.825 53.050 0.239 0.000 0.877 179 N CB 1.340 39.992 38.487 0.275 0.000 1.138 179 N HN 0.530 nan 8.380 nan 0.000 0.509 180 D N 2.585 123.079 120.400 0.157 0.000 2.396 180 D HA 0.207 4.847 4.640 -0.000 0.000 0.225 180 D C -1.404 174.942 176.300 0.077 0.000 1.121 180 D CA -2.114 51.957 54.000 0.120 0.000 0.853 180 D CB 1.697 42.549 40.800 0.087 0.000 1.043 180 D HN 0.217 nan 8.370 nan 0.000 0.500 181 P HA -0.128 nan 4.420 nan 0.000 0.222 181 P C 1.581 178.880 177.300 -0.001 0.000 1.147 181 P CA 0.191 63.285 63.100 -0.009 0.000 0.790 181 P CB 0.578 32.226 31.700 -0.086 0.000 0.780 182 L N -1.237 119.997 121.223 0.018 0.000 2.191 182 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 182 L C 2.219 179.106 176.870 0.028 0.000 1.103 182 L CA 1.442 56.294 54.840 0.020 0.000 0.769 182 L CB -1.632 40.446 42.059 0.032 0.000 0.908 182 L HN -0.063 nan 8.230 nan 0.000 0.438 183 L N -1.541 119.706 121.223 0.040 0.000 2.395 183 L HA -0.011 4.329 4.340 -0.000 0.000 0.218 183 L C 1.935 178.825 176.870 0.034 0.000 1.130 183 L CA 1.250 56.116 54.840 0.045 0.000 0.826 183 L CB -0.576 41.520 42.059 0.063 0.000 0.941 183 L HN 0.282 nan 8.230 nan 0.000 0.451 184 M N -2.196 117.419 119.600 0.025 0.000 2.371 184 M HA 0.124 4.604 4.480 -0.000 0.000 0.246 184 M C 1.677 177.980 176.300 0.005 0.000 1.103 184 M CA 0.343 55.654 55.300 0.018 0.000 1.010 184 M CB 0.284 32.894 32.600 0.016 0.000 1.457 184 M HN 0.084 nan 8.290 nan 0.000 0.486 185 I N 0.453 121.024 120.570 0.002 0.000 2.546 185 I HA -0.095 4.075 4.170 -0.000 0.000 0.255 185 I C 2.294 178.409 176.117 -0.002 0.000 1.163 185 I CA 0.974 62.271 61.300 -0.006 0.000 1.457 185 I CB -0.281 37.714 38.000 -0.008 0.000 1.092 185 I HN 0.363 nan 8.210 nan 0.000 0.434 186 G N 0.977 109.779 108.800 0.003 0.000 2.848 186 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.208 186 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.208 186 G C 0.563 175.465 174.900 0.003 0.000 1.152 186 G CA -0.229 44.873 45.100 0.003 0.000 0.789 186 G HN 0.274 nan 8.290 nan 0.000 0.531 187 K N 2.268 122.671 120.400 0.004 0.000 2.383 187 K HA 0.193 4.513 4.320 -0.000 0.000 0.286 187 K C -2.262 174.339 176.600 0.003 0.000 1.051 187 K CA -1.327 54.964 56.287 0.006 0.000 0.974 187 K CB 0.811 33.316 32.500 0.009 0.000 0.968 187 K HN 0.103 nan 8.250 nan 0.000 0.475 188 P HA -0.048 nan 4.420 nan 0.000 0.269 188 P C 0.390 177.690 177.300 0.001 0.000 1.215 188 P CA -0.035 63.066 63.100 0.001 0.000 0.780 188 P CB 0.887 32.588 31.700 0.002 0.000 0.898 189 A N 3.028 125.848 122.820 -0.001 0.000 1.915 189 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 189 A C 2.265 179.848 177.584 -0.002 0.000 1.198 189 A CA 2.825 54.861 52.037 -0.003 0.000 0.647 189 A CB -1.705 17.293 19.000 -0.004 0.000 0.825 189 A HN 0.619 nan 8.150 nan 0.000 0.456 190 A N -0.862 121.957 122.820 -0.001 0.000 1.933 190 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 190 A C 2.211 179.796 177.584 0.001 0.000 1.175 190 A CA 1.522 53.559 52.037 -0.001 0.000 0.628 190 A CB -0.489 18.512 19.000 0.000 0.000 0.814 190 A HN 0.534 nan 8.150 nan 0.000 0.444 191 L N -0.014 121.212 121.223 0.005 0.000 2.005 191 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 191 L C 2.966 179.843 176.870 0.010 0.000 1.072 191 L CA 2.558 57.405 54.840 0.011 0.000 0.744 191 L CB -0.967 41.100 42.059 0.013 0.000 0.895 191 L HN 0.624 nan 8.230 nan 0.000 0.433 192 T N -1.611 112.947 114.554 0.007 0.000 2.803 192 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 192 T C 1.806 176.507 174.700 0.001 0.000 1.052 192 T CA 1.343 63.446 62.100 0.006 0.000 1.136 192 T CB -0.241 68.628 68.868 0.001 0.000 0.864 192 T HN 0.411 nan 8.240 nan 0.000 0.467 193 A N 1.435 124.252 122.820 -0.004 0.000 1.872 193 A HA 0.434 4.754 4.320 -0.000 0.000 0.214 193 A C 2.877 180.450 177.584 -0.019 0.000 1.187 193 A CA 1.754 53.784 52.037 -0.011 0.000 0.614 193 A CB -1.444 17.548 19.000 -0.013 0.000 0.826 193 A HN 0.795 nan 8.150 nan 0.000 0.442 194 A N -0.153 122.658 122.820 -0.015 0.000 1.877 194 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 194 A C 2.437 180.007 177.584 -0.024 0.000 1.186 194 A CA 2.577 54.601 52.037 -0.023 0.000 0.620 194 A CB -1.415 17.580 19.000 -0.008 0.000 0.822 194 A HN 0.713 nan 8.150 nan 0.000 0.443 195 T N -2.568 111.987 114.554 0.002 0.000 2.821 195 T HA 0.052 4.402 4.350 -0.000 0.000 0.267 195 T C 1.922 176.623 174.700 0.001 0.000 1.046 195 T CA 1.404 63.515 62.100 0.020 0.000 1.139 195 T CB -0.910 67.986 68.868 0.045 0.000 0.871 195 T HN 0.424 nan 8.240 nan 0.000 0.454 196 G N 1.750 110.547 108.800 -0.005 0.000 2.446 196 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 196 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 196 G C 1.599 176.479 174.900 -0.035 0.000 1.168 196 G CA 1.029 46.124 45.100 -0.009 0.000 0.771 196 G HN 0.349 nan 8.290 nan 0.000 0.551 197 M N 0.628 120.194 119.600 -0.057 0.000 2.319 197 M HA 0.038 4.518 4.480 -0.000 0.000 0.265 197 M C 1.961 178.170 176.300 -0.153 0.000 1.068 197 M CA 0.859 56.106 55.300 -0.089 0.000 1.118 197 M CB -0.730 31.817 32.600 -0.088 0.000 1.395 197 M HN 0.194 nan 8.290 nan 0.000 0.435 198 D N 0.764 121.059 120.400 -0.175 0.000 2.097 198 D HA -0.083 4.557 4.640 -0.000 0.000 0.195 198 D C 1.908 177.926 176.300 -0.470 0.000 0.989 198 D CA 1.790 55.601 54.000 -0.316 0.000 0.827 198 D CB 0.149 40.857 40.800 -0.153 0.000 0.966 198 D HN 0.247 nan 8.370 nan 0.000 0.456 199 A N 0.649 123.358 122.820 -0.184 0.000 1.902 199 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 199 A C 2.451 180.023 177.584 -0.019 0.000 1.181 199 A CA 1.043 53.065 52.037 -0.025 0.000 0.623 199 A CB -0.880 18.162 19.000 0.071 0.000 0.818 199 A HN 0.415 nan 8.150 nan 0.000 0.443 200 L N -0.340 120.852 121.223 -0.052 0.000 2.046 200 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 200 L C 2.546 179.402 176.870 -0.023 0.000 1.077 200 L CA 2.267 57.090 54.840 -0.027 0.000 0.747 200 L CB -0.792 41.245 42.059 -0.037 0.000 0.896 200 L HN 0.430 nan 8.230 nan 0.000 0.432 201 T N -1.802 112.703 114.554 -0.082 0.000 2.746 201 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 201 T C 1.568 176.310 174.700 0.071 0.000 1.039 201 T CA 1.504 63.582 62.100 -0.036 0.000 1.142 201 T CB -0.470 68.324 68.868 -0.123 0.000 0.866 201 T HN 0.552 nan 8.240 nan 0.000 0.444 202 H N 0.753 119.850 119.070 0.046 0.000 2.353 202 H HA 0.075 4.631 4.556 -0.000 0.000 0.300 202 H C 2.626 177.997 175.328 0.072 0.000 1.090 202 H CA 0.800 56.831 56.048 -0.029 0.000 1.327 202 H CB -0.096 29.664 29.762 -0.003 0.000 1.383 202 H HN 0.383 nan 8.280 nan 0.000 0.508 203 A N 0.711 123.648 122.820 0.194 0.000 1.877 203 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 203 A C 2.570 180.209 177.584 0.092 0.000 1.186 203 A CA 1.747 53.857 52.037 0.121 0.000 0.620 203 A CB -0.943 18.090 19.000 0.055 0.000 0.822 203 A HN 0.351 nan 8.150 nan 0.000 0.443 204 V N -0.748 119.207 119.914 0.068 0.000 2.591 204 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 204 V C 1.839 177.976 176.094 0.072 0.000 1.053 204 V CA 2.360 64.695 62.300 0.059 0.000 1.068 204 V CB -0.645 31.192 31.823 0.023 0.000 0.689 204 V HN 0.608 nan 8.190 nan 0.000 0.462 205 E N 0.885 121.138 120.200 0.089 0.000 2.150 205 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 205 E C 2.333 178.980 176.600 0.078 0.000 0.985 205 E CA 1.218 57.666 56.400 0.081 0.000 0.814 205 E CB -0.280 29.479 29.700 0.098 0.000 0.752 205 E HN 0.754 nan 8.360 nan 0.000 0.466 206 A N 0.683 123.575 122.820 0.121 0.000 1.969 206 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 206 A C 1.940 179.597 177.584 0.123 0.000 1.169 206 A CA 0.936 53.053 52.037 0.135 0.000 0.635 206 A CB -0.489 18.622 19.000 0.184 0.000 0.810 206 A HN 0.312 nan 8.150 nan 0.000 0.445 207 Y N 0.962 121.239 120.300 -0.039 0.000 2.263 207 Y HA -0.027 4.523 4.550 -0.000 0.000 0.292 207 Y C 1.799 177.627 175.900 -0.119 0.000 1.130 207 Y CA 1.274 59.322 58.100 -0.087 0.000 1.179 207 Y CB -0.057 38.331 38.460 -0.121 0.000 0.998 207 Y HN 0.425 nan 8.280 nan 0.000 0.532 208 I N -2.698 117.762 120.570 -0.184 0.000 3.956 208 I HA 0.234 4.404 4.170 -0.000 0.000 0.333 208 I C 1.070 177.100 176.117 -0.146 0.000 1.302 208 I CA -0.058 61.083 61.300 -0.265 0.000 1.122 208 I CB -0.315 37.526 38.000 -0.266 0.000 1.013 208 I HN -0.025 nan 8.210 nan 0.000 0.405 209 S N 1.969 117.619 115.700 -0.083 0.000 2.554 209 S HA -0.007 4.463 4.470 -0.000 0.000 0.290 209 S C 1.259 175.818 174.600 -0.069 0.000 1.309 209 S CA 0.047 58.215 58.200 -0.053 0.000 1.047 209 S CB 0.567 63.766 63.200 -0.000 0.000 0.828 209 S HN 0.444 nan 8.310 nan 0.000 0.509 210 K N 1.960 122.314 120.400 -0.076 0.000 2.360 210 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 210 K C 0.386 176.991 176.600 0.008 0.000 1.046 210 K CA 1.191 57.435 56.287 -0.070 0.000 0.945 210 K CB -0.081 32.336 32.500 -0.139 0.000 0.750 210 K HN 0.580 nan 8.250 nan 0.000 0.464 211 D N 0.403 120.827 120.400 0.040 0.000 2.369 211 D HA 0.080 4.720 4.640 -0.000 0.000 0.211 211 D C 0.208 176.572 176.300 0.107 0.000 1.077 211 D CA 0.054 54.151 54.000 0.161 0.000 0.842 211 D CB 0.231 41.121 40.800 0.150 0.000 0.947 211 D HN 0.091 nan 8.370 nan 0.000 0.509 212 A N 1.893 124.709 122.820 -0.006 0.000 2.531 212 A HA 0.275 4.595 4.320 -0.000 0.000 0.236 212 A C 0.726 178.165 177.584 -0.241 0.000 1.062 212 A CA 0.052 52.029 52.037 -0.100 0.000 0.760 212 A CB 0.137 19.063 19.000 -0.123 0.000 0.995 212 A HN 0.336 nan 8.150 nan 0.000 0.501 213 N N 1.275 119.769 118.700 -0.345 0.000 2.732 213 N HA 0.370 5.110 4.740 -0.000 0.000 0.259 213 N C -2.932 172.425 175.510 -0.255 0.000 1.402 213 N CA -1.725 51.041 53.050 -0.474 0.000 0.829 213 N CB 1.229 39.068 38.487 -1.080 0.000 1.495 213 N HN 0.095 nan 8.380 nan 0.000 0.511 214 P HA -0.101 nan 4.420 nan 0.000 0.217 214 P C 1.549 178.781 177.300 -0.115 0.000 1.148 214 P CA 0.846 63.876 63.100 -0.117 0.000 0.828 214 P CB 0.285 31.924 31.700 -0.101 0.000 0.783 215 V N -1.031 118.780 119.914 -0.172 0.000 2.307 215 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 215 V C 2.449 178.489 176.094 -0.090 0.000 1.045 215 V CA 2.391 64.576 62.300 -0.193 0.000 1.024 215 V CB -1.754 29.869 31.823 -0.333 0.000 0.651 215 V HN 0.167 nan 8.190 nan 0.000 0.449 216 T N -0.194 114.340 114.554 -0.034 0.000 2.652 216 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 216 T C 1.688 176.429 174.700 0.068 0.000 1.039 216 T CA 1.897 64.042 62.100 0.074 0.000 1.153 216 T CB -0.432 68.448 68.868 0.021 0.000 0.863 216 T HN 0.495 nan 8.240 nan 0.000 0.428 217 D N 1.091 121.524 120.400 0.054 0.000 2.158 217 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 217 D C 2.270 178.595 176.300 0.041 0.000 0.995 217 D CA 1.188 55.274 54.000 0.142 0.000 0.846 217 D CB -0.553 40.359 40.800 0.188 0.000 0.941 217 D HN 0.432 nan 8.370 nan 0.000 0.456 218 A N 1.256 124.077 122.820 0.002 0.000 1.869 218 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 218 A C 2.369 179.936 177.584 -0.029 0.000 1.203 218 A CA 2.986 55.006 52.037 -0.028 0.000 0.638 218 A CB -0.952 18.022 19.000 -0.044 0.000 0.831 218 A HN 0.283 nan 8.150 nan 0.000 0.450 219 A N -0.720 122.105 122.820 0.008 0.000 1.898 219 A HA 0.246 4.566 4.320 -0.000 0.000 0.216 219 A C 2.525 180.104 177.584 -0.008 0.000 1.181 219 A CA 2.021 54.064 52.037 0.010 0.000 0.620 219 A CB -1.035 17.998 19.000 0.055 0.000 0.819 219 A HN 1.149 nan 8.150 nan 0.000 0.442 220 A N -0.356 122.466 122.820 0.002 0.000 1.902 220 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 220 A C 2.257 179.739 177.584 -0.169 0.000 1.181 220 A CA 1.891 53.910 52.037 -0.029 0.000 0.623 220 A CB -0.566 18.462 19.000 0.046 0.000 0.818 220 A HN 0.532 nan 8.150 nan 0.000 0.443 221 M N -1.492 117.954 119.600 -0.256 0.000 2.117 221 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 221 M C 2.466 178.650 176.300 -0.194 0.000 1.065 221 M CA 2.063 57.160 55.300 -0.338 0.000 1.114 221 M CB -0.281 32.131 32.600 -0.313 0.000 1.361 221 M HN 0.558 nan 8.290 nan 0.000 0.408 222 Q N 0.504 120.227 119.800 -0.128 0.000 2.119 222 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 222 Q C 1.973 177.927 176.000 -0.076 0.000 0.972 222 Q CA 1.976 57.721 55.803 -0.097 0.000 0.847 222 Q CB -0.223 28.467 28.738 -0.080 0.000 0.903 222 Q HN 0.462 nan 8.270 nan 0.000 0.433 223 A N 0.438 123.224 122.820 -0.055 0.000 1.883 223 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 223 A C 2.089 179.650 177.584 -0.037 0.000 1.186 223 A CA 1.727 53.752 52.037 -0.021 0.000 0.624 223 A CB -0.853 18.156 19.000 0.015 0.000 0.822 223 A HN 0.498 nan 8.150 nan 0.000 0.444 224 I N -1.338 119.186 120.570 -0.077 0.000 2.179 224 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 224 I C 2.705 178.777 176.117 -0.075 0.000 1.088 224 I CA 1.782 63.031 61.300 -0.085 0.000 1.357 224 I CB -0.333 37.580 38.000 -0.145 0.000 1.051 224 I HN 0.327 nan 8.210 nan 0.000 0.409 225 R N 1.021 121.465 120.500 -0.093 0.000 2.094 225 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 225 R C 2.350 178.610 176.300 -0.067 0.000 1.137 225 R CA 1.753 57.804 56.100 -0.083 0.000 0.943 225 R CB -0.363 29.879 30.300 -0.097 0.000 0.850 225 R HN 0.277 nan 8.270 nan 0.000 0.433 226 L N 0.050 121.235 121.223 -0.064 0.000 2.042 226 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 226 L C 2.402 179.272 176.870 -0.001 0.000 1.076 226 L CA 1.316 56.128 54.840 -0.046 0.000 0.749 226 L CB -0.353 41.696 42.059 -0.018 0.000 0.893 226 L HN 0.303 nan 8.230 nan 0.000 0.432 227 I N -0.310 120.258 120.570 -0.003 0.000 2.202 227 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 227 I C 2.750 178.866 176.117 -0.001 0.000 1.091 227 I CA 1.153 62.457 61.300 0.005 0.000 1.368 227 I CB -0.405 37.595 38.000 -0.001 0.000 1.058 227 I HN 0.175 nan 8.210 nan 0.000 0.410 228 A N 0.625 123.436 122.820 -0.014 0.000 2.019 228 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 228 A C 2.294 179.875 177.584 -0.006 0.000 1.164 228 A CA 1.459 53.488 52.037 -0.014 0.000 0.644 228 A CB -0.501 18.484 19.000 -0.024 0.000 0.805 228 A HN 0.371 nan 8.150 nan 0.000 0.449 229 R N -1.131 119.367 120.500 -0.003 0.000 2.280 229 R HA 0.144 4.484 4.340 -0.000 0.000 0.195 229 R C 0.599 176.927 176.300 0.046 0.000 0.935 229 R CA 0.696 56.802 56.100 0.010 0.000 1.033 229 R CB 0.115 30.408 30.300 -0.013 0.000 0.964 229 R HN 0.505 nan 8.270 nan 0.000 0.489 230 N N -0.716 118.015 118.700 0.052 0.000 2.218 230 N HA -0.020 4.720 4.740 -0.000 0.000 0.224 230 N C 1.158 176.693 175.510 0.041 0.000 1.248 230 N CA 0.022 53.119 53.050 0.078 0.000 0.875 230 N CB 0.465 39.043 38.487 0.151 0.000 1.165 230 N HN 0.002 nan 8.380 nan 0.000 0.485 231 L N 2.582 123.820 121.223 0.025 0.000 1.994 231 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 231 L C 2.314 179.187 176.870 0.005 0.000 1.071 231 L CA 1.751 56.597 54.840 0.011 0.000 0.745 231 L CB -0.487 41.573 42.059 0.002 0.000 0.892 231 L HN -0.048 nan 8.230 nan 0.000 0.431 232 R N -0.998 119.505 120.500 0.005 0.000 2.119 232 R HA -0.263 4.077 4.340 -0.000 0.000 0.246 232 R C 2.210 178.512 176.300 0.003 0.000 1.146 232 R CA 2.136 58.237 56.100 0.002 0.000 0.962 232 R CB -0.270 30.031 30.300 0.002 0.000 0.863 232 R HN 0.481 nan 8.270 nan 0.000 0.442 233 Q N -0.761 119.044 119.800 0.009 0.000 2.123 233 Q HA 0.001 4.341 4.340 -0.000 0.000 0.199 233 Q C 1.972 177.971 176.000 -0.002 0.000 0.966 233 Q CA 1.552 57.359 55.803 0.007 0.000 0.845 233 Q CB -0.047 28.701 28.738 0.017 0.000 0.907 233 Q HN 0.368 nan 8.270 nan 0.000 0.439 234 A N 0.289 123.108 122.820 -0.002 0.000 1.898 234 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 234 A C 2.220 179.799 177.584 -0.009 0.000 1.181 234 A CA 1.534 53.564 52.037 -0.010 0.000 0.620 234 A CB -0.915 18.079 19.000 -0.010 0.000 0.819 234 A HN 0.330 nan 8.150 nan 0.000 0.442 235 V N -2.442 117.468 119.914 -0.005 0.000 2.667 235 V HA 0.073 4.193 4.120 -0.000 0.000 0.252 235 V C 2.363 178.453 176.094 -0.005 0.000 1.065 235 V CA 1.801 64.098 62.300 -0.005 0.000 1.083 235 V CB -0.948 30.872 31.823 -0.006 0.000 0.692 235 V HN 0.487 nan 8.190 nan 0.000 0.468 236 A N 0.301 123.118 122.820 -0.005 0.000 1.898 236 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 236 A C 1.272 178.852 177.584 -0.005 0.000 1.181 236 A CA 1.760 53.794 52.037 -0.004 0.000 0.620 236 A CB -0.300 18.698 19.000 -0.003 0.000 0.819 236 A HN 0.686 nan 8.150 nan 0.000 0.442 237 L N -1.120 120.098 121.223 -0.008 0.000 2.471 237 L HA 0.601 4.941 4.340 -0.000 0.000 0.263 237 L C 1.025 177.887 176.870 -0.014 0.000 0.985 237 L CA 0.315 55.150 54.840 -0.010 0.000 0.868 237 L CB 1.049 43.102 42.059 -0.010 0.000 1.203 237 L HN 0.147 nan 8.230 nan 0.000 0.429 238 G N 1.382 110.175 108.800 -0.012 0.000 2.479 238 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 238 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 238 G C 1.071 175.960 174.900 -0.019 0.000 1.115 238 G CA 0.980 46.072 45.100 -0.014 0.000 0.757 238 G HN 0.717 nan 8.290 nan 0.000 0.560 239 S N -0.123 115.566 115.700 -0.018 0.000 2.605 239 S HA 0.101 4.571 4.470 -0.000 0.000 0.217 239 S C 0.879 175.462 174.600 -0.029 0.000 0.958 239 S CA -0.360 57.827 58.200 -0.020 0.000 0.919 239 S CB -0.112 63.079 63.200 -0.014 0.000 0.780 239 S HN 0.186 nan 8.310 nan 0.000 0.507 240 N N 2.393 121.072 118.700 -0.034 0.000 2.466 240 N HA 0.143 4.883 4.740 -0.000 0.000 0.263 240 N C 0.738 176.202 175.510 -0.075 0.000 1.178 240 N CA -0.190 52.833 53.050 -0.045 0.000 0.983 240 N CB -0.064 38.400 38.487 -0.037 0.000 1.331 240 N HN 0.418 nan 8.380 nan 0.000 0.500 241 L N 2.509 123.684 121.223 -0.080 0.000 2.012 241 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 241 L C 2.162 178.915 176.870 -0.195 0.000 1.073 241 L CA 1.527 56.302 54.840 -0.108 0.000 0.748 241 L CB -0.100 41.912 42.059 -0.079 0.000 0.891 241 L HN 0.667 nan 8.230 nan 0.000 0.431 242 Q N -0.673 118.996 119.800 -0.217 0.000 2.061 242 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 242 Q C 2.131 177.800 176.000 -0.551 0.000 0.984 242 Q CA 2.069 57.626 55.803 -0.409 0.000 0.846 242 Q CB -0.112 28.466 28.738 -0.266 0.000 0.902 242 Q HN 0.658 nan 8.270 nan 0.000 0.421 243 A N 0.298 122.966 122.820 -0.254 0.000 1.930 243 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 243 A C 2.018 179.515 177.584 -0.146 0.000 1.175 243 A CA 1.450 53.408 52.037 -0.131 0.000 0.627 243 A CB -0.377 18.597 19.000 -0.043 0.000 0.815 243 A HN 0.207 nan 8.150 nan 0.000 0.443 244 R N -0.002 120.397 120.500 -0.169 0.000 2.066 244 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 244 R C 2.072 178.230 176.300 -0.237 0.000 1.131 244 R CA 1.689 57.701 56.100 -0.147 0.000 0.955 244 R CB -0.487 29.747 30.300 -0.110 0.000 0.851 244 R HN 0.715 nan 8.270 nan 0.000 0.432 245 E N -1.068 118.909 120.200 -0.371 0.000 2.065 245 E HA -0.256 4.094 4.350 -0.000 0.000 0.201 245 E C 1.762 177.908 176.600 -0.755 0.000 1.016 245 E CA 1.761 57.788 56.400 -0.621 0.000 0.818 245 E CB -0.239 29.079 29.700 -0.636 0.000 0.749 245 E HN 0.348 nan 8.360 nan 0.000 0.453 246 Y N -0.494 119.587 120.300 -0.364 0.000 2.293 246 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 246 Y C 2.238 178.056 175.900 -0.137 0.000 1.137 246 Y CA 0.631 58.615 58.100 -0.193 0.000 1.202 246 Y CB -0.423 38.015 38.460 -0.036 0.000 0.990 246 Y HN 0.100 nan 8.280 nan 0.000 0.537 247 M N -0.334 119.272 119.600 0.011 0.000 2.159 247 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 247 M C 2.411 178.701 176.300 -0.015 0.000 1.063 247 M CA 1.536 56.840 55.300 0.005 0.000 1.110 247 M CB -1.551 31.045 32.600 -0.008 0.000 1.374 247 M HN 0.267 nan 8.290 nan 0.000 0.411 248 A N -0.739 122.017 122.820 -0.108 0.000 1.898 248 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 248 A C 1.916 179.509 177.584 0.015 0.000 1.181 248 A CA 1.306 53.302 52.037 -0.069 0.000 0.620 248 A CB -0.923 18.001 19.000 -0.128 0.000 0.819 248 A HN 0.427 nan 8.150 nan 0.000 0.442 249 Y N -0.053 120.241 120.300 -0.011 0.000 2.242 249 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 249 Y C 2.910 178.762 175.900 -0.081 0.000 1.137 249 Y CA 0.143 58.168 58.100 -0.126 0.000 1.181 249 Y CB -1.279 37.115 38.460 -0.111 0.000 0.989 249 Y HN 0.319 nan 8.280 nan 0.000 0.527 250 A N -0.917 121.979 122.820 0.127 0.000 1.873 250 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 250 A C 2.593 180.228 177.584 0.086 0.000 1.186 250 A CA 1.930 54.014 52.037 0.079 0.000 0.616 250 A CB -1.148 17.891 19.000 0.064 0.000 0.823 250 A HN 0.362 nan 8.150 nan 0.000 0.442 251 S N -0.843 114.915 115.700 0.096 0.000 2.382 251 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 251 S C 1.907 176.592 174.600 0.141 0.000 1.027 251 S CA 1.445 59.728 58.200 0.138 0.000 0.991 251 S CB -0.464 62.816 63.200 0.133 0.000 0.823 251 S HN 0.489 nan 8.310 nan 0.000 0.469 252 L N 1.642 122.919 121.223 0.091 0.000 1.994 252 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 252 L C 2.033 178.918 176.870 0.026 0.000 1.071 252 L CA 1.770 56.641 54.840 0.051 0.000 0.745 252 L CB -0.908 41.155 42.059 0.006 0.000 0.892 252 L HN 0.358 nan 8.230 nan 0.000 0.431 253 L N -0.399 120.835 121.223 0.019 0.000 2.017 253 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 253 L C 2.707 179.609 176.870 0.054 0.000 1.073 253 L CA 1.357 56.206 54.840 0.015 0.000 0.745 253 L CB -0.993 41.065 42.059 -0.002 0.000 0.894 253 L HN 0.385 nan 8.230 nan 0.000 0.432 254 A N 0.248 123.132 122.820 0.107 0.000 1.948 254 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 254 A C 2.396 180.128 177.584 0.247 0.000 1.177 254 A CA 1.941 54.096 52.037 0.197 0.000 0.636 254 A CB -1.353 17.804 19.000 0.262 0.000 0.815 254 A HN 0.475 nan 8.150 nan 0.000 0.449 255 G N -0.859 108.036 108.800 0.159 0.000 2.418 255 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 255 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 255 G C 1.621 176.340 174.900 -0.301 0.000 1.158 255 G CA 1.136 46.189 45.100 -0.078 0.000 0.771 255 G HN 0.474 nan 8.290 nan 0.000 0.545 256 M N 0.722 120.233 119.600 -0.148 0.000 2.279 256 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 256 M C 2.888 179.085 176.300 -0.171 0.000 1.062 256 M CA 1.200 56.387 55.300 -0.188 0.000 1.099 256 M CB -0.072 32.498 32.600 -0.050 0.000 1.394 256 M HN 0.346 nan 8.290 nan 0.000 0.426 257 A N 0.500 123.295 122.820 -0.043 0.000 1.843 257 A HA -0.118 4.202 4.320 -0.000 0.000 0.213 257 A C 1.915 179.508 177.584 0.014 0.000 1.202 257 A CA 1.230 53.289 52.037 0.037 0.000 0.607 257 A CB -0.986 18.077 19.000 0.106 0.000 0.847 257 A HN 0.607 nan 8.150 nan 0.000 0.445 258 F N 0.807 120.732 119.950 -0.042 0.000 2.234 258 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 258 F C 1.718 177.477 175.800 -0.068 0.000 1.087 258 F CA 1.374 59.333 58.000 -0.069 0.000 1.340 258 F CB -0.673 38.243 39.000 -0.141 0.000 1.031 258 F HN 0.294 nan 8.300 nan 0.000 0.500 259 N N 0.923 119.101 118.700 -0.869 0.000 2.247 259 N HA -0.263 4.477 4.740 -0.000 0.000 0.189 259 N C 0.596 175.988 175.510 -0.196 0.000 1.009 259 N CA 1.822 54.535 53.050 -0.561 0.000 0.872 259 N CB -0.281 37.877 38.487 -0.547 0.000 0.980 259 N HN 0.602 nan 8.380 nan 0.000 0.436 260 N N -1.409 117.197 118.700 -0.157 0.000 2.239 260 N HA 0.193 4.933 4.740 -0.000 0.000 0.208 260 N C 0.762 176.310 175.510 0.064 0.000 1.200 260 N CA 0.128 53.145 53.050 -0.055 0.000 0.895 260 N CB 0.663 39.062 38.487 -0.148 0.000 1.085 260 N HN 0.093 nan 8.380 nan 0.000 0.500 261 A N 0.172 123.034 122.820 0.070 0.000 2.324 261 A HA 0.294 4.614 4.320 -0.000 0.000 0.220 261 A C 0.066 177.719 177.584 0.115 0.000 1.209 261 A CA -0.115 51.979 52.037 0.094 0.000 0.918 261 A CB 0.203 19.247 19.000 0.072 0.000 0.959 261 A HN 0.144 nan 8.150 nan 0.000 0.507 262 N N -1.826 116.967 118.700 0.155 0.000 6.874 262 N HA -0.145 4.595 4.740 -0.000 0.000 0.421 262 N C -0.393 175.202 175.510 0.141 0.000 0.945 262 N CA 1.227 54.386 53.050 0.181 0.000 1.414 262 N CB -0.793 37.784 38.487 0.150 0.000 0.811 262 N HN 0.252 nan 8.380 nan 0.000 0.316 263 L N -0.764 120.508 121.223 0.081 0.000 2.790 263 L HA 0.858 5.198 4.340 -0.000 0.000 0.219 263 L C 1.548 178.455 176.870 0.061 0.000 2.006 263 L CA 0.113 54.961 54.840 0.013 0.000 2.500 263 L CB 0.393 42.340 42.059 -0.188 0.000 2.732 263 L HN 0.887 nan 8.230 nan 0.000 0.605 264 G N -2.629 106.231 108.800 0.100 0.000 2.510 264 G HA2 0.143 4.103 3.960 -0.000 0.000 0.277 264 G HA3 0.143 4.103 3.960 -0.000 0.000 0.277 264 G C -0.596 174.458 174.900 0.257 0.000 1.223 264 G CA -0.357 44.826 45.100 0.137 0.000 0.887 264 G HN 0.162 nan 8.290 nan 0.000 0.485 265 Y N 0.428 120.758 120.300 0.051 0.000 2.315 265 Y HA -0.078 4.472 4.550 -0.000 0.000 0.288 265 Y C 3.133 178.993 175.900 -0.067 0.000 1.154 265 Y CA 1.263 59.358 58.100 -0.009 0.000 1.229 265 Y CB -0.874 37.564 38.460 -0.036 0.000 0.980 265 Y HN 0.110 nan 8.280 nan 0.000 0.540 266 V N -0.770 119.213 119.914 0.116 0.000 2.261 266 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 266 V C 2.058 178.067 176.094 -0.142 0.000 1.047 266 V CA 2.326 64.605 62.300 -0.036 0.000 1.015 266 V CB -0.845 30.955 31.823 -0.037 0.000 0.642 266 V HN 0.301 nan 8.190 nan 0.000 0.446 267 H N 0.226 119.212 119.070 -0.140 0.000 2.389 267 H HA 0.032 4.588 4.556 -0.000 0.000 0.299 267 H C 2.276 177.363 175.328 -0.402 0.000 1.081 267 H CA 1.611 57.467 56.048 -0.319 0.000 1.345 267 H CB -0.451 29.165 29.762 -0.243 0.000 1.393 267 H HN 0.424 nan 8.280 nan 0.000 0.520 268 A N 0.453 123.267 122.820 -0.010 0.000 1.883 268 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 268 A C 2.296 179.875 177.584 -0.008 0.000 1.186 268 A CA 1.933 53.992 52.037 0.037 0.000 0.624 268 A CB -0.572 18.471 19.000 0.072 0.000 0.822 268 A HN 0.344 nan 8.150 nan 0.000 0.444 269 M N -0.908 118.642 119.600 -0.084 0.000 2.200 269 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 269 M C 2.521 178.863 176.300 0.070 0.000 1.066 269 M CA 1.163 56.424 55.300 -0.066 0.000 1.127 269 M CB -0.301 32.056 32.600 -0.405 0.000 1.379 269 M HN 0.476 nan 8.290 nan 0.000 0.420 270 A N -0.312 122.463 122.820 -0.074 0.000 1.902 270 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 270 A C 1.652 179.298 177.584 0.103 0.000 1.181 270 A CA 1.648 53.649 52.037 -0.059 0.000 0.623 270 A CB -1.316 17.495 19.000 -0.314 0.000 0.818 270 A HN 0.567 nan 8.150 nan 0.000 0.443 271 H N -0.830 118.318 119.070 0.130 0.000 2.457 271 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 271 H C 2.216 177.612 175.328 0.114 0.000 1.092 271 H CA 1.062 57.197 56.048 0.144 0.000 1.309 271 H CB 0.181 30.024 29.762 0.135 0.000 1.382 271 H HN 0.437 nan 8.280 nan 0.000 0.535 272 Q N 0.631 120.569 119.800 0.231 0.000 2.123 272 Q HA -0.069 4.271 4.340 -0.000 0.000 0.199 272 Q C 2.497 178.574 176.000 0.129 0.000 0.966 272 Q CA 0.788 56.680 55.803 0.148 0.000 0.845 272 Q CB -0.360 28.463 28.738 0.142 0.000 0.907 272 Q HN 0.516 nan 8.270 nan 0.000 0.439 273 L N -0.124 121.231 121.223 0.221 0.000 2.083 273 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 273 L C 2.310 179.318 176.870 0.230 0.000 1.083 273 L CA 1.282 56.298 54.840 0.294 0.000 0.752 273 L CB -0.862 41.397 42.059 0.334 0.000 0.899 273 L HN 0.283 nan 8.230 nan 0.000 0.433 274 G N -0.353 108.566 108.800 0.199 0.000 2.402 274 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 274 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 274 G C 1.585 176.545 174.900 0.100 0.000 1.162 274 G CA 0.685 45.887 45.100 0.169 0.000 0.777 274 G HN 0.482 nan 8.290 nan 0.000 0.539 275 G N -0.020 108.827 108.800 0.079 0.000 2.484 275 G HA2 0.035 3.995 3.960 -0.000 0.000 0.218 275 G HA3 0.035 3.995 3.960 -0.000 0.000 0.218 275 G C 1.608 176.487 174.900 -0.036 0.000 1.130 275 G CA 0.316 45.436 45.100 0.034 0.000 0.784 275 G HN 0.413 nan 8.290 nan 0.000 0.543 276 L N -1.791 119.341 121.223 -0.151 0.000 2.425 276 L HA 0.270 4.610 4.340 -0.000 0.000 0.215 276 L C 1.518 178.095 176.870 -0.489 0.000 1.065 276 L CA 0.491 55.075 54.840 -0.428 0.000 0.842 276 L CB 0.381 41.963 42.059 -0.794 0.000 1.033 276 L HN 0.214 nan 8.230 nan 0.000 0.474 277 Y N -1.706 118.634 120.300 0.065 0.000 2.500 277 Y HA 0.167 4.717 4.550 -0.000 0.000 0.246 277 Y C 0.148 176.079 175.900 0.051 0.000 1.146 277 Y CA -1.192 56.940 58.100 0.053 0.000 1.230 277 Y CB 0.171 38.666 38.460 0.059 0.000 1.214 277 Y HN 0.024 nan 8.280 nan 0.000 0.526 278 D N 0.300 120.790 120.400 0.149 0.000 2.811 278 D HA -0.258 4.381 4.640 -0.000 0.000 0.231 278 D C 0.285 176.666 176.300 0.134 0.000 1.157 278 D CA 0.785 54.855 54.000 0.117 0.000 0.716 278 D CB -1.117 39.733 40.800 0.084 0.000 1.077 278 D HN 0.393 nan 8.370 nan 0.000 0.428 279 M N 0.485 120.192 119.600 0.178 0.000 2.219 279 M HA 0.180 4.660 4.480 -0.000 0.000 0.353 279 M C -2.030 174.345 176.300 0.125 0.000 1.304 279 M CA -0.929 54.460 55.300 0.148 0.000 1.115 279 M CB 0.687 33.394 32.600 0.177 0.000 1.664 279 M HN -0.295 nan 8.290 nan 0.000 0.459 280 P HA -0.064 nan 4.420 nan 0.000 0.260 280 P C -0.179 177.184 177.300 0.105 0.000 1.172 280 P CA 0.454 63.611 63.100 0.094 0.000 0.760 280 P CB 0.324 32.060 31.700 0.059 0.000 0.773 281 H N 3.577 122.673 119.070 0.042 0.000 2.357 281 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 281 H C 2.053 177.361 175.328 -0.034 0.000 1.108 281 H CA 2.658 58.723 56.048 0.029 0.000 1.273 281 H CB -0.561 29.242 29.762 0.067 0.000 1.367 281 H HN 0.543 nan 8.280 nan 0.000 0.498 282 G N -0.307 108.465 108.800 -0.046 0.000 2.404 282 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 282 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 282 G C 1.886 176.702 174.900 -0.139 0.000 1.174 282 G CA 1.538 46.563 45.100 -0.126 0.000 0.780 282 G HN 0.540 nan 8.290 nan 0.000 0.537 283 V N -0.557 119.314 119.914 -0.071 0.000 2.591 283 V HA 0.244 4.364 4.120 -0.000 0.000 0.249 283 V C 2.859 178.913 176.094 -0.066 0.000 1.053 283 V CA 1.780 64.046 62.300 -0.057 0.000 1.068 283 V CB -0.616 31.195 31.823 -0.020 0.000 0.689 283 V HN 0.397 nan 8.190 nan 0.000 0.462 284 A N 1.106 123.885 122.820 -0.069 0.000 1.908 284 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 284 A C 2.012 179.508 177.584 -0.146 0.000 1.181 284 A CA 2.486 54.488 52.037 -0.059 0.000 0.627 284 A CB -1.160 17.828 19.000 -0.021 0.000 0.818 284 A HN 0.737 nan 8.150 nan 0.000 0.445 285 N N -0.138 118.390 118.700 -0.285 0.000 2.106 285 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 285 N C 1.969 177.364 175.510 -0.192 0.000 1.029 285 N CA 1.111 53.959 53.050 -0.337 0.000 0.848 285 N CB -0.274 37.901 38.487 -0.521 0.000 1.007 285 N HN 0.470 nan 8.380 nan 0.000 0.423 286 A N 0.517 123.244 122.820 -0.155 0.000 1.978 286 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 286 A C 2.288 179.834 177.584 -0.064 0.000 1.170 286 A CA 1.132 53.109 52.037 -0.101 0.000 0.636 286 A CB -0.738 18.211 19.000 -0.085 0.000 0.810 286 A HN 0.228 nan 8.150 nan 0.000 0.448 287 V N -0.871 119.016 119.914 -0.045 0.000 2.488 287 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 287 V C 2.173 178.311 176.094 0.073 0.000 1.046 287 V CA 1.608 63.910 62.300 0.004 0.000 1.053 287 V CB -0.265 31.562 31.823 0.006 0.000 0.679 287 V HN 0.428 nan 8.190 nan 0.000 0.458 288 L N -0.770 120.462 121.223 0.015 0.000 2.162 288 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 288 L C 2.183 179.069 176.870 0.026 0.000 1.086 288 L CA 1.396 56.247 54.840 0.018 0.000 0.778 288 L CB -1.093 40.907 42.059 -0.098 0.000 0.928 288 L HN 0.249 nan 8.230 nan 0.000 0.446 289 L N 0.500 121.705 121.223 -0.030 0.000 2.010 289 L HA -0.263 4.077 4.340 -0.000 0.000 0.219 289 L C -0.318 176.537 176.870 -0.025 0.000 1.077 289 L CA 2.288 57.110 54.840 -0.029 0.000 0.773 289 L CB -1.306 40.725 42.059 -0.047 0.000 0.892 289 L HN 0.259 nan 8.230 nan 0.000 0.436 290 P HA -0.077 nan 4.420 nan 0.000 0.220 290 P C 0.956 178.131 177.300 -0.208 0.000 1.152 290 P CA 1.381 64.375 63.100 -0.176 0.000 0.812 290 P CB -0.121 31.400 31.700 -0.298 0.000 0.792 291 H N -1.169 117.880 119.070 -0.034 0.000 2.389 291 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 291 H C 1.755 177.072 175.328 -0.019 0.000 1.081 291 H CA 0.947 56.972 56.048 -0.039 0.000 1.345 291 H CB -0.673 29.048 29.762 -0.069 0.000 1.393 291 H HN -0.105 nan 8.280 nan 0.000 0.520 292 V N 0.500 120.465 119.914 0.085 0.000 2.488 292 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 292 V C 2.534 178.719 176.094 0.152 0.000 1.046 292 V CA 1.220 63.585 62.300 0.107 0.000 1.053 292 V CB -0.761 31.105 31.823 0.071 0.000 0.679 292 V HN 0.545 nan 8.190 nan 0.000 0.458 293 A N 0.827 123.708 122.820 0.101 0.000 1.883 293 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 293 A C 2.383 179.847 177.584 -0.200 0.000 1.186 293 A CA 2.350 54.447 52.037 0.100 0.000 0.624 293 A CB -0.602 18.501 19.000 0.172 0.000 0.822 293 A HN 0.509 nan 8.150 nan 0.000 0.444 294 R N -1.981 118.434 120.500 -0.141 0.000 2.091 294 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 294 R C 2.072 178.307 176.300 -0.108 0.000 1.136 294 R CA 2.068 58.063 56.100 -0.174 0.000 0.959 294 R CB -0.576 29.676 30.300 -0.079 0.000 0.856 294 R HN 0.630 nan 8.270 nan 0.000 0.437 295 Y N 1.053 121.290 120.300 -0.106 0.000 2.200 295 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 295 Y C 1.461 177.314 175.900 -0.079 0.000 1.137 295 Y CA 1.821 59.884 58.100 -0.061 0.000 1.163 295 Y CB -0.127 38.333 38.460 0.000 0.000 0.988 295 Y HN 0.154 nan 8.280 nan 0.000 0.518 296 N N 0.620 119.289 118.700 -0.052 0.000 2.494 296 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 296 N C 1.867 177.292 175.510 -0.142 0.000 1.076 296 N CA 0.770 53.770 53.050 -0.082 0.000 0.908 296 N CB -0.396 38.190 38.487 0.165 0.000 0.967 296 N HN 0.479 nan 8.380 nan 0.000 0.449 297 L N 1.349 122.317 121.223 -0.425 0.000 2.021 297 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 297 L C 1.935 178.679 176.870 -0.210 0.000 1.074 297 L CA 1.413 55.892 54.840 -0.602 0.000 0.760 297 L CB -0.336 41.351 42.059 -0.619 0.000 0.889 297 L HN 0.182 nan 8.230 nan 0.000 0.433 298 I N -2.854 117.598 120.570 -0.197 0.000 2.700 298 I HA -0.156 4.014 4.170 -0.000 0.000 0.261 298 I C 2.381 178.445 176.117 -0.088 0.000 1.219 298 I CA 1.237 62.458 61.300 -0.131 0.000 1.463 298 I CB -0.810 37.100 38.000 -0.150 0.000 1.092 298 I HN 0.177 nan 8.210 nan 0.000 0.452 299 A N 1.161 123.933 122.820 -0.079 0.000 1.969 299 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 299 A C 1.357 178.935 177.584 -0.010 0.000 1.169 299 A CA 1.599 53.605 52.037 -0.052 0.000 0.635 299 A CB -0.337 18.629 19.000 -0.056 0.000 0.810 299 A HN 0.592 nan 8.150 nan 0.000 0.445 300 N N -1.908 116.828 118.700 0.060 0.000 2.884 300 N HA 0.186 4.926 4.740 -0.000 0.000 0.211 300 N C -2.739 172.866 175.510 0.159 0.000 1.442 300 N CA -1.028 52.056 53.050 0.057 0.000 0.757 300 N CB 0.745 39.222 38.487 -0.017 0.000 1.461 300 N HN -0.152 nan 8.380 nan 0.000 0.557 301 P HA -0.111 nan 4.420 nan 0.000 0.216 301 P C 0.842 178.223 177.300 0.133 0.000 1.150 301 P CA 1.343 64.518 63.100 0.125 0.000 0.843 301 P CB 0.603 32.326 31.700 0.038 0.000 0.787 302 E N -0.172 120.067 120.200 0.064 0.000 2.085 302 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 302 E C 1.849 178.473 176.600 0.041 0.000 0.994 302 E CA 1.314 57.737 56.400 0.039 0.000 0.801 302 E CB -0.641 29.061 29.700 0.002 0.000 0.743 302 E HN 0.284 nan 8.360 nan 0.000 0.453 303 K N -0.730 119.661 120.400 -0.015 0.000 2.288 303 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 303 K C 1.674 178.244 176.600 -0.049 0.000 1.048 303 K CA 0.587 56.816 56.287 -0.097 0.000 0.956 303 K CB -0.062 32.176 32.500 -0.435 0.000 0.746 303 K HN 0.148 nan 8.250 nan 0.000 0.461 304 F N 0.802 120.778 119.950 0.044 0.000 2.293 304 F HA -0.052 4.475 4.527 -0.000 0.000 0.297 304 F C 2.405 178.231 175.800 0.043 0.000 1.089 304 F CA 0.717 58.747 58.000 0.050 0.000 1.377 304 F CB -0.232 38.775 39.000 0.012 0.000 1.051 304 F HN -0.012 nan 8.300 nan 0.000 0.511 305 A N 0.107 123.040 122.820 0.189 0.000 1.902 305 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 305 A C 1.942 179.576 177.584 0.083 0.000 1.181 305 A CA 2.089 54.192 52.037 0.110 0.000 0.623 305 A CB -0.787 18.259 19.000 0.077 0.000 0.818 305 A HN 0.240 nan 8.150 nan 0.000 0.443 306 D N 0.184 120.640 120.400 0.093 0.000 2.092 306 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 306 D C 1.844 178.162 176.300 0.030 0.000 0.994 306 D CA 1.396 55.446 54.000 0.082 0.000 0.828 306 D CB -0.449 40.466 40.800 0.193 0.000 0.963 306 D HN 0.521 nan 8.370 nan 0.000 0.450 307 I N 1.154 121.750 120.570 0.043 0.000 2.151 307 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 307 I C 2.481 178.600 176.117 0.004 0.000 1.080 307 I CA 1.207 62.496 61.300 -0.018 0.000 1.339 307 I CB -0.283 37.713 38.000 -0.007 0.000 1.039 307 I HN -0.057 nan 8.210 nan 0.000 0.409 308 A N 0.179 123.027 122.820 0.047 0.000 1.883 308 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 308 A C 2.291 179.880 177.584 0.009 0.000 1.186 308 A CA 2.164 54.222 52.037 0.036 0.000 0.624 308 A CB -0.700 18.331 19.000 0.051 0.000 0.822 308 A HN 0.484 nan 8.150 nan 0.000 0.444 309 E N -0.908 119.295 120.200 0.005 0.000 2.072 309 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 309 E C 1.760 178.343 176.600 -0.028 0.000 0.985 309 E CA 0.874 57.268 56.400 -0.009 0.000 0.801 309 E CB -0.117 29.580 29.700 -0.006 0.000 0.750 309 E HN 0.379 nan 8.360 nan 0.000 0.452 310 L N 0.225 121.419 121.223 -0.048 0.000 2.187 310 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 310 L C 1.953 178.788 176.870 -0.058 0.000 1.100 310 L CA 1.596 56.391 54.840 -0.075 0.000 0.765 310 L CB -0.432 41.550 42.059 -0.129 0.000 0.904 310 L HN 0.306 nan 8.230 nan 0.000 0.437 311 M N -1.501 118.076 119.600 -0.039 0.000 2.505 311 M HA 0.241 4.721 4.480 -0.000 0.000 0.230 311 M C 1.142 177.431 176.300 -0.020 0.000 1.153 311 M CA 0.537 55.820 55.300 -0.028 0.000 0.997 311 M CB -0.030 32.559 32.600 -0.017 0.000 1.606 311 M HN 0.353 nan 8.290 nan 0.000 0.481 312 G N 1.023 109.810 108.800 -0.021 0.000 2.160 312 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.244 312 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.244 312 G C -0.260 174.635 174.900 -0.009 0.000 1.022 312 G CA -0.206 44.885 45.100 -0.016 0.000 0.741 312 G HN 0.464 nan 8.290 nan 0.000 0.508 313 E N 0.086 120.283 120.200 -0.006 0.000 2.313 313 E HA 0.230 4.580 4.350 -0.000 0.000 0.272 313 E C 0.170 176.769 176.600 -0.001 0.000 1.038 313 E CA -0.803 55.596 56.400 -0.001 0.000 0.863 313 E CB 0.799 30.502 29.700 0.004 0.000 1.060 313 E HN 0.206 nan 8.360 nan 0.000 0.402 314 N N 2.599 121.299 118.700 -0.000 0.000 2.442 314 N HA 0.034 4.774 4.740 -0.000 0.000 0.265 314 N C -0.098 175.413 175.510 0.003 0.000 1.138 314 N CA -0.050 53.001 53.050 0.000 0.000 0.956 314 N CB 0.338 38.824 38.487 -0.000 0.000 1.067 314 N HN 0.313 nan 8.380 nan 0.000 0.474 315 I N 2.697 123.269 120.570 0.004 0.000 4.009 315 I HA 0.037 4.207 4.170 -0.000 0.000 0.331 315 I C 1.598 177.718 176.117 0.006 0.000 1.462 315 I CA 0.170 61.475 61.300 0.008 0.000 1.117 315 I CB -0.938 37.068 38.000 0.011 0.000 1.091 315 I HN 0.437 nan 8.210 nan 0.000 0.410 316 T N 1.121 115.677 114.554 0.003 0.000 2.595 316 T HA -0.132 4.218 4.350 -0.000 0.000 0.264 316 T C 1.698 176.400 174.700 0.002 0.000 1.058 316 T CA 1.984 64.086 62.100 0.002 0.000 1.166 316 T CB -0.314 68.554 68.868 0.000 0.000 0.863 316 T HN 0.478 nan 8.240 nan 0.000 0.415 317 G N 0.782 109.583 108.800 0.002 0.000 3.124 317 G HA2 0.375 4.335 3.960 -0.000 0.000 0.212 317 G HA3 0.375 4.335 3.960 -0.000 0.000 0.212 317 G C 0.169 175.070 174.900 0.002 0.000 1.181 317 G CA -0.111 44.990 45.100 0.001 0.000 0.803 317 G HN 0.368 nan 8.290 nan 0.000 0.529 318 L N 1.438 122.663 121.223 0.003 0.000 2.322 318 L HA 0.410 4.750 4.340 -0.000 0.000 0.279 318 L C 0.888 177.761 176.870 0.005 0.000 1.036 318 L CA -0.933 53.909 54.840 0.004 0.000 0.807 318 L CB 1.752 43.814 42.059 0.006 0.000 1.226 318 L HN 0.118 nan 8.230 nan 0.000 0.433 319 S N 0.133 115.835 115.700 0.003 0.000 2.580 319 S HA 0.016 4.486 4.470 -0.000 0.000 0.266 319 S C 1.084 175.689 174.600 0.007 0.000 1.354 319 S CA -0.206 57.996 58.200 0.003 0.000 1.008 319 S CB 0.806 64.006 63.200 -0.000 0.000 0.898 319 S HN 0.679 nan 8.310 nan 0.000 0.555 320 T N 1.615 116.175 114.554 0.009 0.000 2.759 320 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 320 T C 1.683 176.394 174.700 0.018 0.000 1.042 320 T CA 1.626 63.736 62.100 0.017 0.000 1.140 320 T CB -0.585 68.293 68.868 0.017 0.000 0.864 320 T HN 0.506 nan 8.240 nan 0.000 0.455 321 L N 0.752 121.978 121.223 0.005 0.000 2.027 321 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 321 L C 2.583 179.448 176.870 -0.008 0.000 1.074 321 L CA 1.206 56.042 54.840 -0.007 0.000 0.745 321 L CB -0.575 41.474 42.059 -0.017 0.000 0.898 321 L HN 0.115 nan 8.230 nan 0.000 0.433 322 D N 0.253 120.650 120.400 -0.004 0.000 2.149 322 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 322 D C 2.202 178.505 176.300 0.005 0.000 0.990 322 D CA 1.535 55.533 54.000 -0.003 0.000 0.839 322 D CB -0.028 40.770 40.800 -0.002 0.000 0.948 322 D HN 0.321 nan 8.370 nan 0.000 0.460 323 A N 1.011 123.839 122.820 0.015 0.000 1.877 323 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 323 A C 2.335 179.946 177.584 0.046 0.000 1.186 323 A CA 2.257 54.310 52.037 0.027 0.000 0.620 323 A CB -0.759 18.260 19.000 0.031 0.000 0.822 323 A HN 0.235 nan 8.150 nan 0.000 0.443 324 A N -0.582 122.271 122.820 0.055 0.000 1.940 324 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 324 A C 1.948 179.546 177.584 0.025 0.000 1.176 324 A CA 1.695 53.783 52.037 0.086 0.000 0.631 324 A CB -0.457 18.582 19.000 0.065 0.000 0.814 324 A HN 0.482 nan 8.150 nan 0.000 0.446 325 E N 0.167 120.359 120.200 -0.013 0.000 2.118 325 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 325 E C 1.894 178.487 176.600 -0.011 0.000 0.992 325 E CA 1.132 57.512 56.400 -0.033 0.000 0.804 325 E CB -0.241 29.440 29.700 -0.031 0.000 0.741 325 E HN 0.628 nan 8.360 nan 0.000 0.458 326 K N 0.237 120.643 120.400 0.009 0.000 2.147 326 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 326 K C 2.107 178.724 176.600 0.027 0.000 1.049 326 K CA 0.871 57.166 56.287 0.013 0.000 0.936 326 K CB -0.072 32.438 32.500 0.015 0.000 0.722 326 K HN 0.024 nan 8.250 nan 0.000 0.446 327 A N 1.798 124.656 122.820 0.063 0.000 1.908 327 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 327 A C 2.019 179.647 177.584 0.073 0.000 1.181 327 A CA 1.295 53.395 52.037 0.105 0.000 0.627 327 A CB -0.411 18.735 19.000 0.244 0.000 0.818 327 A HN 0.091 nan 8.150 nan 0.000 0.445 328 I N 0.092 120.678 120.570 0.027 0.000 2.142 328 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 328 I C 2.970 179.064 176.117 -0.040 0.000 1.078 328 I CA 1.506 62.789 61.300 -0.028 0.000 1.343 328 I CB -1.880 36.068 38.000 -0.087 0.000 1.046 328 I HN 0.345 nan 8.210 nan 0.000 0.405 329 A N 1.046 123.847 122.820 -0.032 0.000 1.948 329 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 329 A C 2.557 180.126 177.584 -0.024 0.000 1.177 329 A CA 2.377 54.396 52.037 -0.031 0.000 0.636 329 A CB -0.814 18.174 19.000 -0.020 0.000 0.815 329 A HN 0.465 nan 8.150 nan 0.000 0.449 330 A N -0.344 122.469 122.820 -0.011 0.000 1.897 330 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 330 A C 2.115 179.690 177.584 -0.014 0.000 1.181 330 A CA 1.332 53.364 52.037 -0.008 0.000 0.620 330 A CB -0.530 18.472 19.000 0.003 0.000 0.821 330 A HN 0.479 nan 8.150 nan 0.000 0.443 331 I N -0.418 120.145 120.570 -0.012 0.000 2.179 331 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 331 I C 2.844 178.934 176.117 -0.045 0.000 1.088 331 I CA 1.919 63.205 61.300 -0.022 0.000 1.357 331 I CB -0.338 37.655 38.000 -0.011 0.000 1.051 331 I HN 0.470 nan 8.210 nan 0.000 0.409 332 T N -0.016 114.500 114.554 -0.063 0.000 2.995 332 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 332 T C 2.086 176.754 174.700 -0.054 0.000 1.091 332 T CA 0.913 62.966 62.100 -0.079 0.000 1.128 332 T CB -0.195 68.603 68.868 -0.116 0.000 0.891 332 T HN 0.214 nan 8.240 nan 0.000 0.492 333 R N -0.239 120.237 120.500 -0.039 0.000 2.075 333 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 333 R C 2.374 178.659 176.300 -0.026 0.000 1.126 333 R CA 1.351 57.434 56.100 -0.028 0.000 0.963 333 R CB -0.544 29.744 30.300 -0.020 0.000 0.858 333 R HN 0.461 nan 8.270 nan 0.000 0.435 334 L N 0.457 121.664 121.223 -0.026 0.000 2.027 334 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 334 L C 2.312 179.165 176.870 -0.029 0.000 1.074 334 L CA 2.051 56.877 54.840 -0.024 0.000 0.745 334 L CB -0.915 41.131 42.059 -0.022 0.000 0.898 334 L HN 0.027 nan 8.230 nan 0.000 0.433 335 S N -0.934 114.744 115.700 -0.038 0.000 2.365 335 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 335 S C 2.027 176.603 174.600 -0.040 0.000 1.039 335 S CA 1.977 60.150 58.200 -0.044 0.000 1.033 335 S CB -0.259 62.906 63.200 -0.058 0.000 0.887 335 S HN 0.506 nan 8.310 nan 0.000 0.447 336 M N 0.737 120.314 119.600 -0.040 0.000 2.059 336 M HA -0.118 4.362 4.480 -0.000 0.000 0.259 336 M C 1.934 178.220 176.300 -0.022 0.000 1.072 336 M CA 1.767 57.048 55.300 -0.032 0.000 1.117 336 M CB -0.939 31.644 32.600 -0.029 0.000 1.320 336 M HN 0.235 nan 8.290 nan 0.000 0.408 337 D N 0.986 121.374 120.400 -0.019 0.000 2.149 337 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 337 D C 1.631 177.923 176.300 -0.013 0.000 1.001 337 D CA 1.476 55.468 54.000 -0.014 0.000 0.849 337 D CB -0.409 40.383 40.800 -0.012 0.000 0.939 337 D HN 0.605 nan 8.370 nan 0.000 0.449 338 I N -4.291 116.269 120.570 -0.016 0.000 3.812 338 I HA 0.335 4.505 4.170 -0.000 0.000 0.320 338 I C 1.172 177.280 176.117 -0.016 0.000 1.276 338 I CA 0.442 61.733 61.300 -0.015 0.000 1.164 338 I CB 0.079 38.069 38.000 -0.016 0.000 1.009 338 I HN 0.008 nan 8.210 nan 0.000 0.431 339 G N 2.071 110.860 108.800 -0.017 0.000 2.137 339 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.237 339 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.237 339 G C 0.050 174.938 174.900 -0.020 0.000 1.002 339 G CA -0.155 44.935 45.100 -0.016 0.000 0.702 339 G HN 0.331 nan 8.290 nan 0.000 0.515 340 I N 2.101 122.654 120.570 -0.027 0.000 2.598 340 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 340 I C -1.308 174.786 176.117 -0.038 0.000 1.140 340 I CA -2.447 58.833 61.300 -0.033 0.000 1.420 340 I CB 0.050 38.025 38.000 -0.042 0.000 1.387 340 I HN 0.006 nan 8.210 nan 0.000 0.553 341 P HA 0.114 nan 4.420 nan 0.000 0.271 341 P C -0.076 177.180 177.300 -0.073 0.000 1.216 341 P CA -0.305 62.774 63.100 -0.036 0.000 0.771 341 P CB 0.879 32.566 31.700 -0.020 0.000 0.864 342 Q N 0.883 120.598 119.800 -0.141 0.000 2.408 342 Q HA 0.029 4.369 4.340 -0.000 0.000 0.205 342 Q C -0.075 175.624 176.000 -0.502 0.000 0.919 342 Q CA 0.918 56.525 55.803 -0.326 0.000 0.932 342 Q CB -0.016 28.443 28.738 -0.465 0.000 1.058 342 Q HN 0.693 nan 8.270 nan 0.000 0.517 343 H N -0.719 118.331 119.070 -0.034 0.000 2.689 343 H HA 0.253 4.809 4.556 -0.000 0.000 0.346 343 H C 0.727 175.983 175.328 -0.120 0.000 1.037 343 H CA -0.398 55.596 56.048 -0.090 0.000 1.234 343 H CB 1.596 31.265 29.762 -0.155 0.000 1.572 343 H HN -0.153 nan 8.280 nan 0.000 0.524 344 L N 1.371 122.609 121.223 0.024 0.000 2.187 344 L HA -0.147 4.193 4.340 -0.000 0.000 0.213 344 L C 2.690 179.504 176.870 -0.094 0.000 1.100 344 L CA 1.066 55.931 54.840 0.040 0.000 0.765 344 L CB -0.188 42.017 42.059 0.244 0.000 0.904 344 L HN 0.618 nan 8.230 nan 0.000 0.437 345 R N 0.513 120.755 120.500 -0.430 0.000 2.117 345 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 345 R C 1.311 177.453 176.300 -0.262 0.000 1.143 345 R CA 1.936 57.653 56.100 -0.639 0.000 0.968 345 R CB -0.145 29.530 30.300 -1.041 0.000 0.863 345 R HN 0.380 nan 8.270 nan 0.000 0.444 346 D N -0.101 120.198 120.400 -0.167 0.000 2.363 346 D HA -0.047 4.593 4.640 -0.000 0.000 0.226 346 D C 0.531 176.786 176.300 -0.076 0.000 1.020 346 D CA 0.406 54.350 54.000 -0.094 0.000 0.892 346 D CB 0.403 41.178 40.800 -0.042 0.000 0.900 346 D HN 0.190 nan 8.370 nan 0.000 0.531 347 L N -0.516 120.650 121.223 -0.095 0.000 2.857 347 L HA 0.275 4.615 4.340 -0.000 0.000 0.249 347 L C 1.510 178.277 176.870 -0.172 0.000 1.172 347 L CA 0.073 54.854 54.840 -0.099 0.000 0.980 347 L CB -0.282 41.731 42.059 -0.076 0.000 1.299 347 L HN 0.055 nan 8.230 nan 0.000 0.535 348 G N 0.073 108.775 108.800 -0.164 0.000 2.153 348 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 348 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 348 G C 0.439 175.105 174.900 -0.390 0.000 0.994 348 G CA 0.403 45.389 45.100 -0.190 0.000 0.698 348 G HN 0.166 nan 8.290 nan 0.000 0.521 349 V N 0.015 119.682 119.914 -0.411 0.000 2.715 349 V HA 0.404 4.524 4.120 -0.000 0.000 0.299 349 V C 0.722 176.823 176.094 0.011 0.000 1.054 349 V CA 0.354 62.388 62.300 -0.443 0.000 1.077 349 V CB 1.420 33.200 31.823 -0.072 0.000 0.972 349 V HN 0.362 nan 8.190 nan 0.000 0.484 350 K N 3.153 123.545 120.400 -0.013 0.000 2.292 350 K HA 0.372 4.692 4.320 -0.000 0.000 0.257 350 K C 0.697 176.917 176.600 -0.632 0.000 0.940 350 K CA -0.535 55.665 56.287 -0.145 0.000 0.811 350 K CB 2.062 34.528 32.500 -0.057 0.000 1.120 350 K HN 0.606 nan 8.250 nan 0.000 0.428 351 E N 0.338 119.934 120.200 -1.007 0.000 2.130 351 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 351 E C 1.186 177.103 176.600 -1.137 0.000 0.998 351 E CA 2.028 57.421 56.400 -1.678 0.000 0.806 351 E CB -0.009 29.048 29.700 -1.072 0.000 0.738 351 E HN 0.698 nan 8.360 nan 0.000 0.459 352 T N -1.017 113.192 114.554 -0.574 0.000 3.163 352 T HA -0.050 4.300 4.350 -0.000 0.000 0.260 352 T C 0.908 175.477 174.700 -0.218 0.000 1.156 352 T CA 0.598 62.512 62.100 -0.310 0.000 1.072 352 T CB 0.095 68.847 68.868 -0.192 0.000 0.937 352 T HN -0.039 nan 8.240 nan 0.000 0.528 353 D N -0.031 120.206 120.400 -0.273 0.000 2.349 353 D HA 0.202 4.842 4.640 -0.000 0.000 0.214 353 D C 0.963 177.283 176.300 0.033 0.000 1.063 353 D CA -0.077 53.882 54.000 -0.069 0.000 0.847 353 D CB -0.040 40.764 40.800 0.006 0.000 0.933 353 D HN 0.289 nan 8.370 nan 0.000 0.513 354 F N 1.145 120.999 119.950 -0.160 0.000 2.113 354 F HA 0.007 4.534 4.527 -0.000 0.000 0.297 354 F C -0.379 175.373 175.800 -0.080 0.000 1.103 354 F CA 0.154 58.025 58.000 -0.214 0.000 1.248 354 F CB -2.088 36.831 39.000 -0.136 0.000 0.999 354 F HN 0.062 nan 8.300 nan 0.000 0.475 355 P HA -0.220 nan 4.420 nan 0.000 0.215 355 P C 1.678 179.044 177.300 0.110 0.000 1.153 355 P CA 1.485 64.656 63.100 0.118 0.000 0.853 355 P CB -0.333 31.421 31.700 0.090 0.000 0.788 356 Y N -0.317 119.986 120.300 0.004 0.000 2.200 356 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 356 Y C 2.249 178.149 175.900 -0.000 0.000 1.137 356 Y CA 1.600 59.695 58.100 -0.008 0.000 1.163 356 Y CB -0.859 37.581 38.460 -0.034 0.000 0.988 356 Y HN -0.191 nan 8.280 nan 0.000 0.518 357 M N -0.437 119.087 119.600 -0.127 0.000 2.175 357 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 357 M C 2.454 178.734 176.300 -0.034 0.000 1.063 357 M CA 1.548 56.740 55.300 -0.181 0.000 1.119 357 M CB -0.451 31.998 32.600 -0.250 0.000 1.377 357 M HN 0.432 nan 8.290 nan 0.000 0.415 358 A N 0.083 122.936 122.820 0.056 0.000 1.902 358 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 358 A C 2.015 179.572 177.584 -0.045 0.000 1.181 358 A CA 1.963 54.040 52.037 0.066 0.000 0.623 358 A CB -0.809 18.239 19.000 0.080 0.000 0.818 358 A HN 0.571 nan 8.150 nan 0.000 0.443 359 E N -0.776 119.378 120.200 -0.077 0.000 2.077 359 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 359 E C 2.013 178.537 176.600 -0.126 0.000 0.989 359 E CA 1.457 57.804 56.400 -0.088 0.000 0.800 359 E CB -0.186 29.471 29.700 -0.071 0.000 0.746 359 E HN 0.507 nan 8.360 nan 0.000 0.452 360 M N 0.402 119.862 119.600 -0.234 0.000 2.086 360 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 360 M C 2.519 178.773 176.300 -0.078 0.000 1.067 360 M CA 1.403 56.585 55.300 -0.197 0.000 1.116 360 M CB -1.078 31.319 32.600 -0.338 0.000 1.348 360 M HN 0.195 nan 8.290 nan 0.000 0.407 361 A N 0.318 123.100 122.820 -0.063 0.000 1.940 361 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 361 A C 2.262 179.797 177.584 -0.082 0.000 1.176 361 A CA 1.216 53.224 52.037 -0.048 0.000 0.631 361 A CB -0.954 18.003 19.000 -0.073 0.000 0.814 361 A HN 0.458 nan 8.150 nan 0.000 0.446 362 L N -1.198 119.965 121.223 -0.100 0.000 2.191 362 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 362 L C 2.159 179.045 176.870 0.027 0.000 1.103 362 L CA 1.678 56.485 54.840 -0.056 0.000 0.769 362 L CB -0.293 41.741 42.059 -0.042 0.000 0.908 362 L HN 0.449 nan 8.230 nan 0.000 0.438 363 K N -0.968 119.442 120.400 0.017 0.000 2.323 363 K HA -0.024 4.296 4.320 -0.000 0.000 0.197 363 K C 0.634 177.277 176.600 0.071 0.000 1.043 363 K CA -0.259 56.050 56.287 0.037 0.000 0.997 363 K CB 0.152 32.661 32.500 0.015 0.000 0.807 363 K HN 0.246 nan 8.250 nan 0.000 0.497 364 D N 0.186 120.639 120.400 0.088 0.000 2.506 364 D HA -0.080 4.560 4.640 -0.000 0.000 0.234 364 D C 1.023 177.426 176.300 0.171 0.000 1.143 364 D CA 0.312 54.397 54.000 0.141 0.000 0.871 364 D CB 1.291 42.199 40.800 0.180 0.000 1.190 364 D HN 0.248 nan 8.370 nan 0.000 0.459 365 G N 3.978 112.886 108.800 0.180 0.000 2.469 365 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 365 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 365 G C 1.384 176.421 174.900 0.228 0.000 1.136 365 G CA 0.765 45.981 45.100 0.194 0.000 0.759 365 G HN 0.638 nan 8.290 nan 0.000 0.562 366 N N 0.786 119.624 118.700 0.230 0.000 2.453 366 N HA 0.117 4.857 4.740 -0.000 0.000 0.183 366 N C 2.294 177.950 175.510 0.243 0.000 1.041 366 N CA 0.730 53.907 53.050 0.212 0.000 0.900 366 N CB -0.098 38.501 38.487 0.186 0.000 0.961 366 N HN 0.367 nan 8.380 nan 0.000 0.443 367 A N 0.289 123.280 122.820 0.285 0.000 1.972 367 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 367 A C 1.707 179.532 177.584 0.403 0.000 1.169 367 A CA 0.841 53.115 52.037 0.395 0.000 0.635 367 A CB -0.668 18.524 19.000 0.320 0.000 0.810 367 A HN 0.385 nan 8.150 nan 0.000 0.446 368 F N 1.449 121.501 119.950 0.171 0.000 2.748 368 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 368 F C 2.061 177.915 175.800 0.091 0.000 1.154 368 F CA 1.017 59.094 58.000 0.127 0.000 1.446 368 F CB -0.001 39.062 39.000 0.104 0.000 1.112 368 F HN 0.258 nan 8.300 nan 0.000 0.584 369 S N -1.858 113.832 115.700 -0.016 0.000 2.540 369 S HA 0.068 4.538 4.470 -0.000 0.000 0.218 369 S C 0.701 175.235 174.600 -0.111 0.000 0.977 369 S CA -0.557 57.575 58.200 -0.113 0.000 0.918 369 S CB -0.778 62.425 63.200 0.005 0.000 0.806 369 S HN 0.351 nan 8.310 nan 0.000 0.496 370 N N 3.406 122.040 118.700 -0.111 0.000 2.454 370 N HA 0.065 4.805 4.740 -0.000 0.000 0.260 370 N C -1.652 173.721 175.510 -0.229 0.000 1.218 370 N CA -0.834 52.083 53.050 -0.222 0.000 0.904 370 N CB 1.165 39.309 38.487 -0.572 0.000 1.065 370 N HN 0.126 nan 8.380 nan 0.000 0.462 371 P HA -0.054 nan 4.420 nan 0.000 0.233 371 P C 0.010 177.222 177.300 -0.147 0.000 1.167 371 P CA 0.944 63.961 63.100 -0.139 0.000 0.770 371 P CB 0.341 31.987 31.700 -0.090 0.000 0.837 372 R N 0.698 121.079 120.500 -0.198 0.000 2.437 372 R HA 0.329 4.669 4.340 -0.000 0.000 0.310 372 R C -0.320 175.912 176.300 -0.113 0.000 0.955 372 R CA -0.747 55.251 56.100 -0.170 0.000 0.851 372 R CB 1.109 31.249 30.300 -0.267 0.000 1.161 372 R HN -0.266 nan 8.270 nan 0.000 0.446 373 K N 3.250 123.650 120.400 0.001 0.000 2.250 373 K HA 0.254 4.574 4.320 -0.000 0.000 0.285 373 K C -0.336 176.405 176.600 0.235 0.000 1.097 373 K CA -0.247 56.116 56.287 0.126 0.000 0.913 373 K CB 0.956 33.523 32.500 0.112 0.000 1.179 373 K HN 0.802 nan 8.250 nan 0.000 0.462 374 G N 2.534 111.593 108.800 0.431 0.000 2.606 374 G HA2 0.281 4.241 3.960 -0.000 0.000 0.262 374 G HA3 0.281 4.241 3.960 -0.000 0.000 0.262 374 G C -0.762 174.290 174.900 0.254 0.000 1.394 374 G CA -0.753 44.605 45.100 0.431 0.000 1.044 374 G HN 0.831 nan 8.290 nan 0.000 0.553 375 N N -2.339 116.459 118.700 0.164 0.000 2.902 375 N HA 0.194 4.934 4.740 -0.000 0.000 0.268 375 N C 0.259 175.779 175.510 0.016 0.000 1.450 375 N CA -0.627 52.472 53.050 0.083 0.000 0.819 375 N CB 1.937 40.472 38.487 0.081 0.000 1.540 375 N HN 0.403 nan 8.380 nan 0.000 0.545 376 E N 0.169 120.374 120.200 0.008 0.000 2.085 376 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 376 E C 1.313 177.915 176.600 0.003 0.000 0.994 376 E CA 1.829 58.224 56.400 -0.008 0.000 0.801 376 E CB -0.087 29.619 29.700 0.009 0.000 0.743 376 E HN 0.464 nan 8.360 nan 0.000 0.453 377 Q N 0.865 120.678 119.800 0.022 0.000 2.061 377 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 377 Q C 1.873 177.880 176.000 0.011 0.000 0.984 377 Q CA 1.578 57.399 55.803 0.030 0.000 0.846 377 Q CB -0.133 28.630 28.738 0.042 0.000 0.902 377 Q HN 0.321 nan 8.270 nan 0.000 0.421 378 E N -0.240 119.964 120.200 0.008 0.000 2.107 378 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 378 E C 1.920 178.402 176.600 -0.197 0.000 0.982 378 E CA 0.703 57.089 56.400 -0.024 0.000 0.809 378 E CB -0.067 29.695 29.700 0.103 0.000 0.756 378 E HN 0.321 nan 8.360 nan 0.000 0.459 379 I N 0.992 121.427 120.570 -0.225 0.000 2.226 379 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 379 I C 2.504 178.499 176.117 -0.203 0.000 1.100 379 I CA 0.901 61.997 61.300 -0.340 0.000 1.374 379 I CB -0.267 37.523 38.000 -0.349 0.000 1.057 379 I HN 0.098 nan 8.210 nan 0.000 0.413 380 A N 0.760 123.562 122.820 -0.031 0.000 1.908 380 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 380 A C 2.519 180.064 177.584 -0.065 0.000 1.181 380 A CA 2.021 54.087 52.037 0.048 0.000 0.627 380 A CB -0.870 18.187 19.000 0.095 0.000 0.818 380 A HN 0.451 nan 8.150 nan 0.000 0.445 381 A N -0.252 122.527 122.820 -0.068 0.000 1.972 381 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 381 A C 2.082 179.590 177.584 -0.127 0.000 1.169 381 A CA 1.455 53.456 52.037 -0.060 0.000 0.635 381 A CB -0.585 18.406 19.000 -0.014 0.000 0.810 381 A HN 0.527 nan 8.150 nan 0.000 0.446 382 I N -1.983 118.449 120.570 -0.230 0.000 2.202 382 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 382 I C 2.199 178.099 176.117 -0.363 0.000 1.091 382 I CA 1.124 62.247 61.300 -0.295 0.000 1.368 382 I CB -0.439 37.304 38.000 -0.427 0.000 1.058 382 I HN 0.246 nan 8.210 nan 0.000 0.410 383 F N 1.154 120.829 119.950 -0.458 0.000 2.091 383 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 383 F C 2.752 178.105 175.800 -0.745 0.000 1.103 383 F CA 1.636 59.190 58.000 -0.743 0.000 1.228 383 F CB -0.696 37.522 39.000 -1.303 0.000 0.984 383 F HN -0.090 nan 8.300 nan 0.000 0.477 384 R N 0.129 120.389 120.500 -0.401 0.000 2.091 384 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 384 R C 2.141 178.458 176.300 0.028 0.000 1.136 384 R CA 1.673 57.746 56.100 -0.046 0.000 0.959 384 R CB -0.293 30.027 30.300 0.033 0.000 0.856 384 R HN 0.352 nan 8.270 nan 0.000 0.437 385 Q N -1.328 118.418 119.800 -0.089 0.000 2.224 385 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 385 Q C 1.391 177.158 176.000 -0.389 0.000 0.970 385 Q CA 1.316 57.044 55.803 -0.125 0.000 0.865 385 Q CB 0.249 28.939 28.738 -0.079 0.000 0.922 385 Q HN 0.389 nan 8.270 nan 0.000 0.445 386 A N -0.484 122.056 122.820 -0.467 0.000 2.308 386 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 386 A C 0.303 177.885 177.584 -0.003 0.000 1.216 386 A CA -0.449 51.267 52.037 -0.535 0.000 0.864 386 A CB 0.004 18.736 19.000 -0.446 0.000 0.902 386 A HN 0.274 nan 8.150 nan 0.000 0.499 387 F N 0.000 119.951 119.950 0.002 0.000 2.286 387 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 387 F CA 0.000 58.091 58.000 0.152 0.000 1.383 387 F CB 0.000 39.154 39.000 0.256 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574