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_D 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 0.000 176.007 176.300 -0.489 0.000 0.893 4 R CA 0.000 55.925 56.100 -0.292 0.000 0.921 4 R CB 0.000 30.205 30.300 -0.158 0.000 0.687 5 M N 1.215 120.451 119.600 -0.606 0.000 2.602 5 M HA 0.527 5.007 4.480 0.000 0.000 0.312 5 M C -1.625 174.232 176.300 -0.737 0.000 1.181 5 M CA -0.699 54.283 55.300 -0.529 0.000 0.910 5 M CB 1.948 34.414 32.600 -0.223 0.000 1.723 5 M HN 0.039 nan 8.290 nan 0.000 0.459 6 F N 0.584 120.546 119.950 0.021 0.000 2.599 6 F HA 0.431 4.958 4.527 0.000 0.000 0.311 6 F C -0.410 175.415 175.800 0.042 0.000 1.076 6 F CA -0.835 57.188 58.000 0.037 0.000 0.937 6 F CB 1.563 40.592 39.000 0.047 0.000 1.282 6 F HN 0.532 nan 8.300 nan 0.000 0.460 7 D N -0.383 120.171 120.400 0.258 0.000 2.326 7 D HA 0.461 5.101 4.640 0.000 0.000 0.248 7 D C -1.721 174.714 176.300 0.225 0.000 1.001 7 D CA -0.625 53.480 54.000 0.175 0.000 0.961 7 D CB 1.911 42.764 40.800 0.089 0.000 1.183 7 D HN 0.518 nan 8.370 nan 0.000 0.502 8 Y N 0.399 120.714 120.300 0.025 0.000 2.301 8 Y HA 0.382 4.932 4.550 0.000 0.000 0.325 8 Y C -1.825 174.067 175.900 -0.014 0.000 1.103 8 Y CA -0.799 57.300 58.100 -0.001 0.000 1.182 8 Y CB 0.942 39.396 38.460 -0.010 0.000 1.139 8 Y HN 0.439 nan 8.280 nan 0.000 0.443 9 L N 7.088 128.160 121.223 -0.252 0.000 2.346 9 L HA 0.936 5.276 4.340 0.000 0.000 0.274 9 L C -1.045 175.655 176.870 -0.283 0.000 1.007 9 L CA -1.409 53.332 54.840 -0.166 0.000 0.818 9 L CB 1.922 43.930 42.059 -0.085 0.000 1.284 9 L HN 0.442 nan 8.230 nan 0.000 0.424 10 V N 2.724 122.554 119.914 -0.140 0.000 3.167 10 V HA 0.447 4.567 4.120 0.000 0.000 0.293 10 V C -2.533 173.538 176.094 -0.038 0.000 1.379 10 V CA -1.410 60.813 62.300 -0.127 0.000 1.019 10 V CB 3.074 34.831 31.823 -0.110 0.000 1.115 10 V HN 0.556 nan 8.190 nan 0.000 0.442 11 P HA 0.137 nan 4.420 nan 0.000 0.265 11 P C 0.534 177.842 177.300 0.014 0.000 1.187 11 P CA 0.431 63.530 63.100 -0.002 0.000 0.766 11 P CB 0.431 32.129 31.700 -0.003 0.000 0.820 12 N N 2.108 120.825 118.700 0.028 0.000 2.060 12 N HA -0.115 4.625 4.740 0.000 0.000 0.195 12 N C -0.105 175.403 175.510 -0.004 0.000 1.028 12 N CA 1.362 54.428 53.050 0.026 0.000 0.861 12 N CB -0.039 38.472 38.487 0.041 0.000 1.029 12 N HN 0.164 nan 8.380 nan 0.000 0.428 13 V N 1.087 120.994 119.914 -0.011 0.000 2.525 13 V HA 0.378 4.498 4.120 0.000 0.000 0.299 13 V C -1.204 174.838 176.094 -0.087 0.000 1.034 13 V CA -0.911 61.343 62.300 -0.077 0.000 0.863 13 V CB 1.642 33.453 31.823 -0.019 0.000 0.999 13 V HN 0.142 nan 8.190 nan 0.000 0.423 14 N N 3.922 122.497 118.700 -0.209 0.000 2.269 14 N HA 0.792 5.532 4.740 0.000 0.000 0.304 14 N C -1.387 173.907 175.510 -0.360 0.000 1.072 14 N CA -0.430 52.561 53.050 -0.098 0.000 0.802 14 N CB 2.090 40.616 38.487 0.065 0.000 1.348 14 N HN 0.462 nan 8.380 nan 0.000 0.484 15 F N 1.595 121.554 119.950 0.015 0.000 2.532 15 F HA 0.682 5.209 4.527 0.000 0.000 0.321 15 F C -0.572 175.260 175.800 0.052 0.000 1.089 15 F CA -0.826 57.106 58.000 -0.113 0.000 0.926 15 F CB 1.208 40.157 39.000 -0.085 0.000 1.168 15 F HN 0.410 nan 8.300 nan 0.000 0.459 16 F N -0.412 119.680 119.950 0.236 0.000 2.693 16 F HA 0.906 5.434 4.527 0.000 0.000 0.309 16 F C -0.318 175.634 175.800 0.254 0.000 1.129 16 F CA -1.411 56.730 58.000 0.235 0.000 0.948 16 F CB 1.555 40.703 39.000 0.246 0.000 1.315 16 F HN 0.870 nan 8.300 nan 0.000 0.447 17 G N 0.760 109.902 108.800 0.570 0.000 2.515 17 G HA2 0.219 4.179 3.960 0.000 0.000 0.686 17 G HA3 0.219 4.179 3.960 0.000 0.000 0.686 17 G C -3.504 171.515 174.900 0.200 0.000 1.274 17 G CA -1.012 44.332 45.100 0.408 0.000 0.874 17 G HN 0.598 nan 8.290 nan 0.000 0.631 18 P HA 0.146 nan 4.420 nan 0.000 0.262 18 P C 0.591 177.922 177.300 0.051 0.000 1.182 18 P CA 0.800 63.942 63.100 0.070 0.000 0.761 18 P CB 0.369 32.097 31.700 0.046 0.000 0.795 19 N N 1.419 120.141 118.700 0.037 0.000 2.741 19 N HA -0.238 4.502 4.740 0.000 0.000 0.250 19 N C 0.925 176.403 175.510 -0.053 0.000 1.115 19 N CA 0.970 54.023 53.050 0.004 0.000 0.724 19 N CB -1.409 37.082 38.487 0.006 0.000 1.090 19 N HN 0.480 nan 8.380 nan 0.000 0.558 20 A N -0.553 122.260 122.820 -0.010 0.000 2.121 20 A HA -0.008 4.312 4.320 0.000 0.000 0.218 20 A C 2.079 179.582 177.584 -0.135 0.000 1.154 20 A CA 1.156 53.167 52.037 -0.043 0.000 0.679 20 A CB -0.233 18.821 19.000 0.090 0.000 0.795 20 A HN 0.441 nan 8.150 nan 0.000 0.458 21 I N 0.869 121.380 120.570 -0.098 0.000 2.454 21 I HA -0.197 3.973 4.170 0.000 0.000 0.254 21 I C 2.483 178.375 176.117 -0.374 0.000 1.156 21 I CA 1.729 62.962 61.300 -0.113 0.000 1.433 21 I CB -0.258 37.763 38.000 0.034 0.000 1.082 21 I HN 0.417 nan 8.210 nan 0.000 0.432 22 S N -0.328 114.992 115.700 -0.633 0.000 2.528 22 S HA -0.118 4.352 4.470 0.000 0.000 0.244 22 S C 1.684 175.830 174.600 -0.756 0.000 0.982 22 S CA 1.084 58.537 58.200 -1.245 0.000 0.953 22 S CB -1.277 61.445 63.200 -0.796 0.000 0.754 22 S HN 0.457 nan 8.310 nan 0.000 0.529 23 V N -1.014 118.582 119.914 -0.529 0.000 3.621 23 V HA 0.220 4.340 4.120 0.000 0.000 0.285 23 V C 1.977 177.890 176.094 -0.302 0.000 1.346 23 V CA 0.330 62.351 62.300 -0.465 0.000 1.104 23 V CB -0.692 30.656 31.823 -0.792 0.000 0.913 23 V HN 0.376 nan 8.190 nan 0.000 0.432 24 V N 0.873 120.666 119.914 -0.200 0.000 2.250 24 V HA -0.136 3.984 4.120 0.000 0.000 0.250 24 V C 2.693 178.769 176.094 -0.029 0.000 1.060 24 V CA 2.710 64.970 62.300 -0.066 0.000 1.030 24 V CB -2.127 29.709 31.823 0.022 0.000 0.643 24 V HN 0.508 nan 8.190 nan 0.000 0.445 25 G N -0.678 108.121 108.800 -0.001 0.000 2.421 25 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 25 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 25 G C 1.571 176.460 174.900 -0.018 0.000 1.171 25 G CA 0.874 45.980 45.100 0.010 0.000 0.775 25 G HN 0.620 nan 8.290 nan 0.000 0.543 26 E N -0.042 120.128 120.200 -0.050 0.000 2.118 26 E HA -0.142 4.208 4.350 0.000 0.000 0.195 26 E C 2.652 179.229 176.600 -0.039 0.000 0.992 26 E CA 0.531 56.900 56.400 -0.053 0.000 0.804 26 E CB 0.009 29.654 29.700 -0.090 0.000 0.741 26 E HN 0.169 nan 8.360 nan 0.000 0.458 27 R N -0.111 120.355 120.500 -0.055 0.000 2.115 27 R HA -0.046 4.294 4.340 0.000 0.000 0.226 27 R C 2.387 178.697 176.300 0.018 0.000 1.100 27 R CA 0.778 56.873 56.100 -0.010 0.000 0.980 27 R CB -0.786 29.505 30.300 -0.014 0.000 0.875 27 R HN 0.350 nan 8.270 nan 0.000 0.445 28 C N 0.668 119.975 119.300 0.012 0.000 2.446 28 C HA -0.062 4.398 4.460 0.000 0.000 0.277 28 C C 2.668 177.669 174.990 0.018 0.000 1.275 28 C CA 0.455 59.487 59.018 0.023 0.000 1.727 28 C CB -0.712 27.043 27.740 0.024 0.000 2.010 28 C HN 0.512 nan 8.230 nan 0.000 0.486 29 Q N 0.413 120.219 119.800 0.009 0.000 2.014 29 Q HA -0.223 4.117 4.340 0.000 0.000 0.207 29 Q C 2.121 178.129 176.000 0.013 0.000 0.993 29 Q CA 1.672 57.479 55.803 0.007 0.000 0.850 29 Q CB -0.304 28.434 28.738 0.001 0.000 0.916 29 Q HN 0.661 nan 8.270 nan 0.000 0.417 30 L N 0.059 121.293 121.223 0.018 0.000 2.191 30 L HA -0.166 4.174 4.340 0.000 0.000 0.212 30 L C 1.916 178.804 176.870 0.030 0.000 1.103 30 L CA 0.624 55.479 54.840 0.025 0.000 0.769 30 L CB -0.166 41.914 42.059 0.035 0.000 0.908 30 L HN 0.235 nan 8.230 nan 0.000 0.438 31 L N -0.388 120.854 121.223 0.032 0.000 2.599 31 L HA 0.146 4.486 4.340 0.000 0.000 0.230 31 L C 1.374 178.261 176.870 0.029 0.000 1.141 31 L CA 0.440 55.301 54.840 0.034 0.000 0.877 31 L CB -0.364 41.720 42.059 0.041 0.000 1.009 31 L HN 0.435 nan 8.230 nan 0.000 0.447 32 G N 0.189 109.002 108.800 0.022 0.000 2.160 32 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 32 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 32 G C 0.456 175.365 174.900 0.016 0.000 1.022 32 G CA -0.071 45.039 45.100 0.017 0.000 0.741 32 G HN 0.505 nan 8.290 nan 0.000 0.508 33 G N -0.768 108.043 108.800 0.018 0.000 2.353 33 G HA2 0.564 4.524 3.960 0.000 0.000 0.284 33 G HA3 0.564 4.524 3.960 0.000 0.000 0.284 33 G C 0.672 175.574 174.900 0.003 0.000 1.172 33 G CA -0.214 44.895 45.100 0.016 0.000 0.854 33 G HN 0.183 nan 8.290 nan 0.000 0.485 34 K N 0.504 120.898 120.400 -0.009 0.000 2.399 34 K HA 0.134 4.454 4.320 0.000 0.000 0.196 34 K C 0.505 177.090 176.600 -0.025 0.000 1.117 34 K CA 0.371 56.648 56.287 -0.018 0.000 0.965 34 K CB 0.792 33.278 32.500 -0.024 0.000 0.983 34 K HN 0.489 nan 8.250 nan 0.000 0.531 35 K N 0.812 121.190 120.400 -0.037 0.000 2.615 35 K HA 0.377 4.697 4.320 0.000 0.000 0.249 35 K C -1.724 174.850 176.600 -0.043 0.000 0.977 35 K CA -0.260 55.999 56.287 -0.047 0.000 0.833 35 K CB 1.855 34.309 32.500 -0.076 0.000 1.208 35 K HN -0.003 nan 8.250 nan 0.000 0.443 36 A N 3.494 126.312 122.820 -0.003 0.000 2.304 36 A HA 0.552 4.872 4.320 0.000 0.000 0.301 36 A C -1.126 176.491 177.584 0.055 0.000 1.132 36 A CA -0.692 51.368 52.037 0.039 0.000 0.819 36 A CB 0.753 19.787 19.000 0.056 0.000 1.094 36 A HN 0.668 nan 8.150 nan 0.000 0.492 37 L N 3.158 124.455 121.223 0.123 0.000 2.264 37 L HA 0.364 4.704 4.340 0.000 0.000 0.287 37 L C -0.554 176.411 176.870 0.158 0.000 1.039 37 L CA -0.501 54.435 54.840 0.160 0.000 0.829 37 L CB 0.951 43.179 42.059 0.282 0.000 1.211 37 L HN 0.630 nan 8.230 nan 0.000 0.427 38 L N 7.200 128.506 121.223 0.137 0.000 2.369 38 L HA 0.326 4.666 4.340 0.000 0.000 0.279 38 L C -0.745 176.224 176.870 0.165 0.000 1.108 38 L CA 0.164 55.082 54.840 0.129 0.000 0.852 38 L CB 1.017 43.135 42.059 0.098 0.000 1.169 38 L HN 0.379 nan 8.230 nan 0.000 0.452 39 V N 5.577 125.588 119.914 0.161 0.000 2.398 39 V HA 0.649 4.769 4.120 0.000 0.000 0.286 39 V C 0.353 176.504 176.094 0.095 0.000 1.026 39 V CA -0.309 62.105 62.300 0.190 0.000 0.868 39 V CB 1.467 33.405 31.823 0.192 0.000 0.982 39 V HN 0.950 nan 8.190 nan 0.000 0.443 40 T N 2.235 116.818 114.554 0.049 0.000 2.711 40 T HA 0.302 4.652 4.350 0.000 0.000 0.302 40 T C -1.589 173.073 174.700 -0.063 0.000 1.373 40 T CA -0.566 61.526 62.100 -0.015 0.000 1.000 40 T CB 1.981 70.846 68.868 -0.005 0.000 1.483 40 T HN 0.656 nan 8.240 nan 0.000 0.499 41 D N 1.278 121.640 120.400 -0.062 0.000 2.312 41 D HA 0.313 4.953 4.640 0.000 0.000 0.248 41 D C 0.949 177.205 176.300 -0.073 0.000 1.086 41 D CA -0.452 53.507 54.000 -0.070 0.000 0.948 41 D CB 1.380 42.151 40.800 -0.049 0.000 1.162 41 D HN 0.376 nan 8.370 nan 0.000 0.446 42 K N 0.961 121.313 120.400 -0.080 0.000 2.147 42 K HA -0.079 4.241 4.320 0.000 0.000 0.205 42 K C 1.752 178.326 176.600 -0.042 0.000 1.049 42 K CA 0.656 56.901 56.287 -0.069 0.000 0.936 42 K CB -0.264 32.195 32.500 -0.068 0.000 0.722 42 K HN 0.518 nan 8.250 nan 0.000 0.446 43 G N 1.077 109.857 108.800 -0.034 0.000 2.403 43 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 43 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 43 G C 1.557 176.448 174.900 -0.016 0.000 1.154 43 G CA 0.242 45.329 45.100 -0.021 0.000 0.784 43 G HN 0.142 nan 8.290 nan 0.000 0.538 44 L N 0.015 121.227 121.223 -0.018 0.000 2.270 44 L HA 0.204 4.544 4.340 0.000 0.000 0.210 44 L C 1.907 178.772 176.870 -0.008 0.000 1.104 44 L CA -0.214 54.621 54.840 -0.009 0.000 0.804 44 L CB -0.255 41.800 42.059 -0.007 0.000 0.937 44 L HN 0.126 nan 8.230 nan 0.000 0.450 49 D N -2.066 118.333 120.400 -0.001 0.000 1.948 49 D HA 0.119 4.759 4.640 0.000 0.000 0.376 49 D C 0.534 176.833 176.300 -0.003 0.000 1.209 49 D CA 0.517 54.516 54.000 -0.002 0.000 1.207 49 D CB 0.862 41.663 40.800 0.000 0.000 1.980 49 D HN 0.115 nan 8.370 nan 0.000 0.471 50 G N 0.623 109.425 108.800 0.002 0.000 2.927 50 G HA2 0.511 4.471 3.960 0.000 0.000 0.233 50 G HA3 0.511 4.471 3.960 0.000 0.000 0.233 50 G C -0.160 174.750 174.900 0.016 0.000 3.757 50 G CA 0.313 45.414 45.100 0.002 0.000 0.546 50 G HN 0.717 nan 8.290 nan 0.000 0.384 51 A N -0.189 122.647 122.820 0.027 0.000 1.602 51 A HA 0.478 4.798 4.320 0.000 0.000 0.198 51 A C 1.978 179.597 177.584 0.058 0.000 1.957 51 A CA 1.513 53.577 52.037 0.045 0.000 1.550 51 A CB -0.486 18.537 19.000 0.039 0.000 1.537 51 A HN 1.755 nan 8.150 nan 0.000 0.312 52 V N -1.223 118.718 119.914 0.045 0.000 3.041 52 V HA 0.026 4.146 4.120 0.000 0.000 0.260 52 V C 1.355 177.480 176.094 0.052 0.000 1.105 52 V CA 2.191 64.521 62.300 0.051 0.000 1.125 52 V CB -0.592 31.252 31.823 0.035 0.000 0.730 52 V HN 0.290 nan 8.190 nan 0.000 0.479 53 D N 0.925 121.349 120.400 0.039 0.000 2.123 53 D HA -0.064 4.576 4.640 0.000 0.000 0.200 53 D C 2.190 178.518 176.300 0.047 0.000 0.976 53 D CA 1.179 55.197 54.000 0.031 0.000 0.831 53 D CB -0.178 40.626 40.800 0.006 0.000 0.974 53 D HN 0.382 nan 8.370 nan 0.000 0.469 54 K N 0.232 120.668 120.400 0.059 0.000 2.063 54 K HA -0.122 4.198 4.320 0.000 0.000 0.208 54 K C 2.165 178.897 176.600 0.220 0.000 1.048 54 K CA 1.278 57.629 56.287 0.106 0.000 0.928 54 K CB -0.762 31.824 32.500 0.144 0.000 0.713 54 K HN 0.211 nan 8.250 nan 0.000 0.442 55 T N 0.920 115.586 114.554 0.185 0.000 2.857 55 T HA -0.075 4.275 4.350 0.000 0.000 0.266 55 T C 1.944 176.729 174.700 0.142 0.000 1.048 55 T CA 0.400 62.617 62.100 0.195 0.000 1.139 55 T CB -0.013 68.938 68.868 0.139 0.000 0.874 55 T HN -0.073 nan 8.240 nan 0.000 0.455 56 L N 1.270 122.551 121.223 0.098 0.000 2.081 56 L HA -0.035 4.305 4.340 0.000 0.000 0.212 56 L C 2.332 179.226 176.870 0.041 0.000 1.080 56 L CA 2.284 57.161 54.840 0.062 0.000 0.754 56 L CB -1.351 40.737 42.059 0.048 0.000 0.893 56 L HN 0.603 nan 8.230 nan 0.000 0.433 57 H N -1.920 117.105 119.070 -0.075 0.000 2.299 57 H HA -0.198 4.358 4.556 0.000 0.000 0.302 57 H C 2.148 177.359 175.328 -0.195 0.000 1.078 57 H CA 2.073 58.005 56.048 -0.192 0.000 1.323 57 H CB -0.371 29.178 29.762 -0.356 0.000 1.381 57 H HN 0.379 nan 8.280 nan 0.000 0.498 58 Y N -0.879 119.357 120.300 -0.107 0.000 2.314 58 Y HA -0.080 4.470 4.550 0.000 0.000 0.293 58 Y C 2.352 178.178 175.900 -0.124 0.000 1.129 58 Y CA 0.359 58.361 58.100 -0.163 0.000 1.201 58 Y CB -0.027 38.425 38.460 -0.015 0.000 0.999 58 Y HN 0.230 nan 8.280 nan 0.000 0.541 59 L N 0.187 121.451 121.223 0.068 0.000 2.046 59 L HA -0.171 4.169 4.340 0.000 0.000 0.208 59 L C 2.464 179.321 176.870 -0.020 0.000 1.077 59 L CA 1.700 56.558 54.840 0.030 0.000 0.747 59 L CB -0.474 41.611 42.059 0.043 0.000 0.896 59 L HN 0.071 nan 8.230 nan 0.000 0.432 60 R N -1.092 119.370 120.500 -0.063 0.000 2.119 60 R HA -0.086 4.254 4.340 0.000 0.000 0.222 60 R C 2.089 178.326 176.300 -0.106 0.000 1.088 60 R CA 0.840 56.894 56.100 -0.077 0.000 0.984 60 R CB 0.029 30.283 30.300 -0.076 0.000 0.884 60 R HN 0.401 nan 8.270 nan 0.000 0.447 61 E N -0.449 119.643 120.200 -0.180 0.000 2.285 61 E HA -0.053 4.297 4.350 0.000 0.000 0.194 61 E C 0.885 177.440 176.600 -0.076 0.000 0.997 61 E CA 0.594 56.894 56.400 -0.167 0.000 0.845 61 E CB 0.296 29.819 29.700 -0.295 0.000 0.782 61 E HN 0.306 nan 8.360 nan 0.000 0.491 62 A N -0.269 122.522 122.820 -0.048 0.000 2.278 62 A HA 0.285 4.606 4.320 0.000 0.000 0.212 62 A C 1.466 179.038 177.584 -0.020 0.000 1.213 62 A CA 0.827 52.851 52.037 -0.022 0.000 0.840 62 A CB -0.097 18.898 19.000 -0.008 0.000 0.866 62 A HN 0.308 nan 8.150 nan 0.000 0.489 63 G N -1.029 107.754 108.800 -0.028 0.000 2.176 63 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 63 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 63 G C 0.015 174.905 174.900 -0.017 0.000 0.979 63 G CA 0.231 45.318 45.100 -0.022 0.000 0.641 63 G HN 0.399 nan 8.290 nan 0.000 0.530 64 I N 2.307 122.868 120.570 -0.015 0.000 2.379 64 I HA 0.282 4.452 4.170 0.000 0.000 0.290 64 I C 0.865 176.976 176.117 -0.010 0.000 1.063 64 I CA -0.168 61.127 61.300 -0.009 0.000 1.351 64 I CB 0.813 38.814 38.000 0.001 0.000 1.410 64 I HN 0.182 nan 8.210 nan 0.000 0.505 65 E N 4.479 124.671 120.200 -0.013 0.000 2.404 65 E HA 0.335 4.685 4.350 0.000 0.000 0.261 65 E C -0.761 175.834 176.600 -0.008 0.000 1.074 65 E CA -0.184 56.208 56.400 -0.014 0.000 0.917 65 E CB 1.666 31.354 29.700 -0.020 0.000 0.965 65 E HN 0.367 nan 8.360 nan 0.000 0.433 66 V N 1.149 121.062 119.914 -0.001 0.000 2.733 66 V HA 0.660 4.780 4.120 0.000 0.000 0.306 66 V C -1.512 174.593 176.094 0.018 0.000 1.084 66 V CA -0.386 61.921 62.300 0.013 0.000 0.905 66 V CB 1.674 33.512 31.823 0.025 0.000 1.010 66 V HN 0.733 nan 8.190 nan 0.000 0.424 67 A N 6.457 129.294 122.820 0.028 0.000 2.342 67 A HA 0.914 5.234 4.320 0.000 0.000 0.323 67 A C -0.902 176.732 177.584 0.083 0.000 1.125 67 A CA -0.559 51.505 52.037 0.045 0.000 0.785 67 A CB 1.430 20.449 19.000 0.032 0.000 1.221 67 A HN 1.715 nan 8.150 nan 0.000 0.463 68 I N 0.341 120.969 120.570 0.096 0.000 2.474 68 I HA 0.807 4.977 4.170 0.000 0.000 0.294 68 I C -1.445 174.785 176.117 0.187 0.000 1.005 68 I CA -0.766 60.607 61.300 0.121 0.000 1.113 68 I CB 1.401 39.444 38.000 0.072 0.000 1.289 68 I HN 0.499 nan 8.210 nan 0.000 0.436 69 F N 7.759 127.733 119.950 0.040 0.000 2.460 69 F HA 0.504 5.031 4.527 0.000 0.000 0.341 69 F C -0.276 175.541 175.800 0.027 0.000 1.130 69 F CA -0.722 57.300 58.000 0.038 0.000 0.962 69 F CB 1.242 40.273 39.000 0.051 0.000 1.171 69 F HN 0.689 nan 8.300 nan 0.000 0.436 70 D N 2.259 122.333 120.400 -0.542 0.000 2.440 70 D HA 0.157 4.798 4.640 0.000 0.000 0.216 70 D C 1.278 177.225 176.300 -0.588 0.000 1.150 70 D CA 0.010 53.754 54.000 -0.427 0.000 0.832 70 D CB 0.066 40.744 40.800 -0.203 0.000 0.992 70 D HN 0.630 nan 8.370 nan 0.000 0.502 71 G N 0.404 108.482 108.800 -1.204 0.000 3.374 71 G HA2 0.262 4.222 3.960 0.000 0.000 0.252 71 G HA3 0.262 4.222 3.960 0.000 0.000 0.252 71 G C 0.018 174.711 174.900 -0.345 0.000 1.326 71 G CA -0.314 44.347 45.100 -0.732 0.000 1.133 71 G HN 0.172 nan 8.290 nan 0.000 0.528 72 V N 1.207 120.968 119.914 -0.255 0.000 2.368 72 V HA 0.166 4.286 4.120 0.000 0.000 0.266 72 V C 0.179 176.246 176.094 -0.045 0.000 1.045 72 V CA -0.746 61.522 62.300 -0.054 0.000 0.899 72 V CB 0.948 32.762 31.823 -0.014 0.000 1.006 72 V HN 0.426 nan 8.190 nan 0.000 0.470 73 E N 7.339 127.532 120.200 -0.012 0.000 2.354 73 E HA 0.230 4.580 4.350 0.000 0.000 0.269 73 E C -2.323 174.272 176.600 -0.008 0.000 1.036 73 E CA -1.725 54.669 56.400 -0.010 0.000 0.876 73 E CB 0.674 30.376 29.700 0.003 0.000 1.009 73 E HN 0.456 nan 8.360 nan 0.000 0.416 74 P HA -0.090 nan 4.420 nan 0.000 0.267 74 P C -0.995 176.305 177.300 0.001 0.000 1.205 74 P CA 0.255 63.354 63.100 -0.002 0.000 0.765 74 P CB 0.134 31.838 31.700 0.006 0.000 0.828 75 N N 0.519 119.215 118.700 -0.006 0.000 2.531 75 N HA -0.107 4.633 4.740 0.000 0.000 0.279 75 N C -2.536 172.962 175.510 -0.020 0.000 1.267 75 N CA -0.527 52.512 53.050 -0.018 0.000 0.663 75 N CB -1.323 37.160 38.487 -0.007 0.000 0.886 75 N HN 0.370 nan 8.380 nan 0.000 0.544 76 P HA 0.032 nan 4.420 nan 0.000 0.266 76 P C -0.252 177.038 177.300 -0.017 0.000 1.195 76 P CA 0.301 63.394 63.100 -0.012 0.000 0.768 76 P CB 0.693 32.382 31.700 -0.018 0.000 0.838 77 K N 2.293 122.706 120.400 0.022 0.000 2.139 77 K HA 0.174 4.494 4.320 0.000 0.000 0.243 77 K C 0.912 177.554 176.600 0.071 0.000 0.983 77 K CA -0.477 55.834 56.287 0.040 0.000 0.890 77 K CB 0.664 33.196 32.500 0.052 0.000 1.090 77 K HN 0.396 nan 8.250 nan 0.000 0.445 78 D N -0.236 120.232 120.400 0.113 0.000 2.144 78 D HA -0.164 4.476 4.640 0.000 0.000 0.200 78 D C 1.316 177.682 176.300 0.110 0.000 0.978 78 D CA 1.725 55.820 54.000 0.158 0.000 0.833 78 D CB -0.795 40.139 40.800 0.224 0.000 0.961 78 D HN 0.649 nan 8.370 nan 0.000 0.470 79 T N -1.768 112.841 114.554 0.093 0.000 2.915 79 T HA -0.135 4.215 4.350 0.000 0.000 0.269 79 T C 1.668 176.436 174.700 0.113 0.000 1.071 79 T CA 1.231 63.383 62.100 0.086 0.000 1.132 79 T CB -0.790 68.121 68.868 0.073 0.000 0.878 79 T HN 0.272 nan 8.240 nan 0.000 0.479 80 N N 1.025 119.805 118.700 0.134 0.000 2.084 80 N HA -0.065 4.675 4.740 0.000 0.000 0.190 80 N C 1.869 177.476 175.510 0.163 0.000 1.030 80 N CA 1.174 54.358 53.050 0.223 0.000 0.849 80 N CB -0.373 38.231 38.487 0.196 0.000 1.012 80 N HN 0.151 nan 8.380 nan 0.000 0.423 81 V N 1.565 121.526 119.914 0.078 0.000 2.287 81 V HA -0.236 3.884 4.120 0.000 0.000 0.248 81 V C 2.312 178.370 176.094 -0.061 0.000 1.053 81 V CA 1.616 63.912 62.300 -0.006 0.000 1.027 81 V CB -0.506 31.336 31.823 0.032 0.000 0.646 81 V HN 0.270 nan 8.190 nan 0.000 0.447 82 R N -0.268 120.231 120.500 -0.002 0.000 2.091 82 R HA -0.176 4.164 4.340 0.000 0.000 0.238 82 R C 2.081 178.353 176.300 -0.046 0.000 1.136 82 R CA 1.862 57.957 56.100 -0.008 0.000 0.959 82 R CB -0.355 29.964 30.300 0.031 0.000 0.856 82 R HN 0.583 nan 8.270 nan 0.000 0.437 83 D N -0.963 119.416 120.400 -0.034 0.000 2.123 83 D HA -0.069 4.571 4.640 0.000 0.000 0.200 83 D C 1.812 177.877 176.300 -0.392 0.000 0.976 83 D CA 1.381 55.362 54.000 -0.032 0.000 0.831 83 D CB -0.419 40.529 40.800 0.245 0.000 0.974 83 D HN 0.363 nan 8.370 nan 0.000 0.469 84 G N 1.396 109.626 108.800 -0.950 0.000 2.421 84 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 84 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 84 G C 1.642 176.259 174.900 -0.471 0.000 1.171 84 G CA 0.624 44.906 45.100 -1.363 0.000 0.775 84 G HN 0.237 nan 8.290 nan 0.000 0.543 85 L N 1.586 122.642 121.223 -0.278 0.000 2.043 85 L HA -0.006 4.334 4.340 0.000 0.000 0.212 85 L C 3.015 179.882 176.870 -0.005 0.000 1.075 85 L CA 2.361 57.136 54.840 -0.108 0.000 0.752 85 L CB -0.797 41.208 42.059 -0.090 0.000 0.891 85 L HN 0.245 nan 8.230 nan 0.000 0.432 86 A N -1.111 121.682 122.820 -0.045 0.000 1.908 86 A HA -0.163 4.157 4.320 0.000 0.000 0.218 86 A C 2.249 179.845 177.584 0.019 0.000 1.181 86 A CA 2.184 54.222 52.037 0.001 0.000 0.627 86 A CB -1.164 17.837 19.000 0.002 0.000 0.818 86 A HN 0.346 nan 8.150 nan 0.000 0.445 87 V N -1.384 118.526 119.914 -0.006 0.000 2.358 87 V HA -0.224 3.896 4.120 0.000 0.000 0.246 87 V C 2.258 178.382 176.094 0.049 0.000 1.047 87 V CA 1.977 64.294 62.300 0.028 0.000 1.035 87 V CB -1.007 30.845 31.823 0.049 0.000 0.658 87 V HN 0.612 nan 8.190 nan 0.000 0.452 88 F N 1.142 121.043 119.950 -0.082 0.000 2.095 88 F HA -0.207 4.320 4.527 0.000 0.000 0.298 88 F C 2.622 178.400 175.800 -0.036 0.000 1.104 88 F CA 1.906 59.872 58.000 -0.057 0.000 1.232 88 F CB -0.140 38.815 39.000 -0.075 0.000 0.987 88 F HN -0.051 nan 8.300 nan 0.000 0.475 89 R N -0.561 120.028 120.500 0.148 0.000 2.090 89 R HA -0.060 4.280 4.340 0.000 0.000 0.228 89 R C 2.467 178.755 176.300 -0.021 0.000 1.110 89 R CA 1.124 57.261 56.100 0.061 0.000 0.973 89 R CB -0.315 30.047 30.300 0.103 0.000 0.869 89 R HN 0.254 nan 8.270 nan 0.000 0.440 90 R N 0.781 121.276 120.500 -0.009 0.000 2.075 90 R HA -0.046 4.294 4.340 0.000 0.000 0.226 90 R C 1.240 177.516 176.300 -0.039 0.000 1.114 90 R CA 0.986 57.077 56.100 -0.015 0.000 0.972 90 R CB 0.269 30.572 30.300 0.005 0.000 0.869 90 R HN 0.103 nan 8.270 nan 0.000 0.437 91 E N 0.979 121.145 120.200 -0.056 0.000 2.502 91 E HA -0.068 4.282 4.350 0.000 0.000 0.194 91 E C -0.383 176.140 176.600 -0.129 0.000 1.062 91 E CA 0.177 56.534 56.400 -0.071 0.000 0.867 91 E CB 0.247 29.916 29.700 -0.051 0.000 0.888 91 E HN 0.323 nan 8.360 nan 0.000 0.510 92 Q N -0.216 119.481 119.800 -0.172 0.000 2.454 92 Q HA -0.189 4.151 4.340 0.000 0.000 0.341 92 Q C -0.557 175.244 176.000 -0.332 0.000 1.437 92 Q CA 0.111 55.782 55.803 -0.219 0.000 0.935 92 Q CB -2.203 26.459 28.738 -0.126 0.000 1.164 92 Q HN 0.284 nan 8.270 nan 0.000 0.373 93 C N -0.134 118.786 119.300 -0.633 0.000 2.480 93 C HA 0.250 4.710 4.460 0.000 0.000 0.358 93 C C 1.603 176.159 174.990 -0.724 0.000 1.309 93 C CA -0.321 58.257 59.018 -0.732 0.000 2.465 93 C CB 1.087 28.289 27.740 -0.896 0.000 2.379 93 C HN 0.680 nan 8.230 nan 0.000 0.642 94 D N -0.949 119.265 120.400 -0.310 0.000 2.434 94 D HA 0.317 4.957 4.640 0.000 0.000 0.288 94 D C -0.254 176.112 176.300 0.110 0.000 1.083 94 D CA 0.286 54.246 54.000 -0.067 0.000 0.903 94 D CB 0.499 41.269 40.800 -0.050 0.000 1.476 94 D HN 0.569 nan 8.370 nan 0.000 0.502 95 I N 0.611 121.258 120.570 0.128 0.000 2.865 95 I HA 0.402 4.572 4.170 0.000 0.000 0.302 95 I C -1.496 174.747 176.117 0.211 0.000 1.140 95 I CA -0.889 60.506 61.300 0.159 0.000 1.021 95 I CB 2.590 40.641 38.000 0.085 0.000 1.233 95 I HN -0.264 nan 8.210 nan 0.000 0.427 96 I N 6.899 127.573 120.570 0.174 0.000 2.355 96 I HA 0.359 4.529 4.170 0.000 0.000 0.288 96 I C -0.864 175.322 176.117 0.115 0.000 0.999 96 I CA -0.801 60.593 61.300 0.157 0.000 1.163 96 I CB 1.684 39.744 38.000 0.100 0.000 1.316 96 I HN 0.172 nan 8.210 nan 0.000 0.454 97 V N 4.942 124.928 119.914 0.119 0.000 2.370 97 V HA 0.359 4.480 4.120 0.000 0.000 0.279 97 V C 0.317 176.488 176.094 0.128 0.000 1.029 97 V CA -0.496 61.871 62.300 0.113 0.000 0.870 97 V CB 1.509 33.392 31.823 0.099 0.000 0.984 97 V HN 0.816 nan 8.190 nan 0.000 0.451 98 T N 2.210 116.856 114.554 0.153 0.000 2.758 98 T HA 0.640 4.990 4.350 0.000 0.000 0.285 98 T C -0.619 174.190 174.700 0.181 0.000 0.981 98 T CA -0.689 61.515 62.100 0.173 0.000 0.965 98 T CB 1.496 70.522 68.868 0.263 0.000 0.927 98 T HN 0.520 nan 8.240 nan 0.000 0.448 99 V N 3.319 123.288 119.914 0.092 0.000 2.409 99 V HA 0.901 5.021 4.120 0.000 0.000 0.291 99 V C 0.181 176.255 176.094 -0.034 0.000 1.020 99 V CA 0.854 63.200 62.300 0.076 0.000 0.848 99 V CB 0.651 32.524 31.823 0.084 0.000 0.990 99 V HN 1.522 nan 8.190 nan 0.000 0.430 100 G N 4.099 112.851 108.800 -0.080 0.000 2.351 100 G HA2 0.474 4.434 3.960 0.000 0.000 0.279 100 G HA3 0.474 4.434 3.960 0.000 0.000 0.279 100 G C -0.022 174.783 174.900 -0.158 0.000 1.297 100 G CA 0.046 45.059 45.100 -0.145 0.000 0.886 100 G HN 1.277 nan 8.290 nan 0.000 0.493 101 G N -0.970 107.754 108.800 -0.126 0.000 2.829 101 G HA2 0.544 4.504 3.960 0.000 0.000 0.173 101 G HA3 0.544 4.504 3.960 0.000 0.000 0.173 101 G C 1.553 176.432 174.900 -0.036 0.000 1.476 101 G CA 0.843 45.943 45.100 -0.001 0.000 1.072 101 G HN 1.708 nan 8.290 nan 0.000 0.577 102 G N -0.035 108.807 108.800 0.070 0.000 2.514 102 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 102 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 102 G C 2.108 177.020 174.900 0.019 0.000 1.198 102 G CA 1.840 46.998 45.100 0.098 0.000 0.780 102 G HN 0.505 nan 8.290 nan 0.000 0.565 103 S N 1.911 117.593 115.700 -0.030 0.000 2.359 103 S HA -0.103 4.367 4.470 0.000 0.000 0.222 103 S C 0.311 174.884 174.600 -0.045 0.000 1.038 103 S CA 1.855 60.035 58.200 -0.033 0.000 1.051 103 S CB -1.060 62.122 63.200 -0.029 0.000 0.944 103 S HN 0.306 nan 8.310 nan 0.000 0.433 104 P HA -0.107 nan 4.420 nan 0.000 0.216 104 P C 0.842 178.115 177.300 -0.044 0.000 1.153 104 P CA 1.349 64.387 63.100 -0.103 0.000 0.858 104 P CB -0.125 31.451 31.700 -0.207 0.000 0.789 105 H N -1.169 117.927 119.070 0.044 0.000 2.321 105 H HA -0.112 4.444 4.556 0.000 0.000 0.300 105 H C 1.786 177.126 175.328 0.018 0.000 1.087 105 H CA 1.068 57.137 56.048 0.036 0.000 1.319 105 H CB -0.426 29.361 29.762 0.041 0.000 1.379 105 H HN 0.120 nan 8.280 nan 0.000 0.501 106 D N 0.200 120.673 120.400 0.122 0.000 2.104 106 D HA -0.189 4.451 4.640 0.000 0.000 0.194 106 D C 2.351 178.665 176.300 0.025 0.000 0.994 106 D CA 1.069 55.098 54.000 0.048 0.000 0.830 106 D CB -0.664 40.139 40.800 0.005 0.000 0.959 106 D HN 0.341 nan 8.370 nan 0.000 0.452 107 C N 0.970 120.291 119.300 0.035 0.000 2.429 107 C HA -0.039 4.421 4.460 0.000 0.000 0.277 107 C C 2.872 177.881 174.990 0.032 0.000 1.262 107 C CA 1.505 60.549 59.018 0.044 0.000 1.733 107 C CB -1.181 26.617 27.740 0.095 0.000 2.010 107 C HN 0.425 nan 8.230 nan 0.000 0.483 108 G N 0.243 109.074 108.800 0.053 0.000 2.446 108 G HA2 -0.228 3.733 3.960 0.000 0.000 0.217 108 G HA3 -0.228 3.733 3.960 0.000 0.000 0.217 108 G C 1.750 176.640 174.900 -0.018 0.000 1.168 108 G CA 0.976 46.098 45.100 0.036 0.000 0.771 108 G HN 0.687 nan 8.290 nan 0.000 0.551 109 K N 0.227 120.624 120.400 -0.006 0.000 2.063 109 K HA -0.053 4.267 4.320 0.000 0.000 0.208 109 K C 2.746 179.302 176.600 -0.074 0.000 1.048 109 K CA 0.973 57.232 56.287 -0.046 0.000 0.928 109 K CB -0.423 32.058 32.500 -0.031 0.000 0.713 109 K HN 0.283 nan 8.250 nan 0.000 0.442 110 G N 1.608 110.379 108.800 -0.048 0.000 2.421 110 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 110 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 110 G C 1.531 176.380 174.900 -0.085 0.000 1.171 110 G CA 0.809 45.884 45.100 -0.042 0.000 0.775 110 G HN 0.136 nan 8.290 nan 0.000 0.543 111 I N 1.439 121.938 120.570 -0.119 0.000 2.163 111 I HA -0.124 4.046 4.170 0.000 0.000 0.243 111 I C 3.111 179.043 176.117 -0.309 0.000 1.085 111 I CA 1.090 62.262 61.300 -0.214 0.000 1.347 111 I CB -0.608 37.244 38.000 -0.247 0.000 1.044 111 I HN 0.240 nan 8.210 nan 0.000 0.408 112 G N 1.349 109.981 108.800 -0.280 0.000 2.491 112 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 112 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 112 G C 1.681 176.464 174.900 -0.195 0.000 1.180 112 G CA 1.091 46.025 45.100 -0.277 0.000 0.774 112 G HN 0.331 nan 8.290 nan 0.000 0.562 113 I N 1.474 121.947 120.570 -0.163 0.000 2.091 113 I HA -0.262 3.908 4.170 0.000 0.000 0.239 113 I C 3.296 179.354 176.117 -0.100 0.000 1.061 113 I CA 1.373 62.568 61.300 -0.174 0.000 1.317 113 I CB -0.289 37.563 38.000 -0.247 0.000 1.031 113 I HN 0.257 nan 8.210 nan 0.000 0.401 114 A N 0.294 123.054 122.820 -0.100 0.000 2.070 114 A HA -0.057 4.263 4.320 0.000 0.000 0.220 114 A C 2.366 179.915 177.584 -0.058 0.000 1.159 114 A CA 1.628 53.637 52.037 -0.047 0.000 0.656 114 A CB -0.668 18.313 19.000 -0.031 0.000 0.800 114 A HN 0.479 nan 8.150 nan 0.000 0.453 115 A N -1.289 121.448 122.820 -0.138 0.000 2.123 115 A HA 0.158 4.478 4.320 0.000 0.000 0.214 115 A C 1.742 179.279 177.584 -0.078 0.000 1.152 115 A CA 1.685 53.635 52.037 -0.144 0.000 0.728 115 A CB -0.266 18.497 19.000 -0.394 0.000 0.814 115 A HN 0.416 nan 8.150 nan 0.000 0.464 116 T N -1.833 112.680 114.554 -0.068 0.000 3.043 116 T HA 0.265 4.615 4.350 0.000 0.000 0.272 116 T C -0.265 174.240 174.700 -0.325 0.000 0.990 116 T CA -0.062 61.953 62.100 -0.142 0.000 0.897 116 T CB -0.017 68.760 68.868 -0.151 0.000 1.111 116 T HN 0.490 nan 8.240 nan 0.000 0.529 117 H N 1.176 120.150 119.070 -0.160 0.000 2.637 117 H HA 0.559 5.115 4.556 0.000 0.000 0.363 117 H C -0.468 174.864 175.328 0.006 0.000 1.131 117 H CA -1.017 54.925 56.048 -0.176 0.000 1.183 117 H CB 1.161 30.566 29.762 -0.594 0.000 1.637 117 H HN 0.012 nan 8.280 nan 0.000 0.531 118 E N 1.519 121.850 120.200 0.218 0.000 2.900 118 E HA 0.003 4.353 4.350 0.000 0.000 0.259 118 E C 0.385 177.123 176.600 0.230 0.000 0.918 118 E CA 0.597 57.116 56.400 0.198 0.000 0.960 118 E CB 0.219 30.030 29.700 0.186 0.000 0.908 118 E HN 0.841 nan 8.360 nan 0.000 0.511 119 G N 4.649 113.528 108.800 0.130 0.000 2.641 119 G HA2 0.026 3.986 3.960 0.000 0.000 0.293 119 G HA3 0.026 3.986 3.960 0.000 0.000 0.293 119 G C -0.121 174.852 174.900 0.122 0.000 0.541 119 G CA 0.938 46.103 45.100 0.108 0.000 1.196 119 G HN 0.749 nan 8.290 nan 0.000 0.237 120 D N 0.379 120.882 120.400 0.171 0.000 3.454 120 D HA 0.045 4.685 4.640 0.000 0.000 0.347 120 D C 0.704 177.139 176.300 0.225 0.000 1.514 120 D CA 0.293 54.377 54.000 0.139 0.000 0.811 120 D CB -0.581 40.246 40.800 0.044 0.000 1.380 120 D HN 0.579 nan 8.370 nan 0.000 0.494 121 L N -1.911 119.409 121.223 0.162 0.000 1.918 121 L HA 0.458 4.798 4.340 0.000 0.000 0.150 121 L C 1.824 178.683 176.870 -0.018 0.000 1.315 121 L CA -0.425 54.538 54.840 0.205 0.000 1.085 121 L CB -0.813 41.391 42.059 0.241 0.000 2.248 121 L HN 0.431 nan 8.230 nan 0.000 0.481 122 Y N 1.611 121.619 120.300 -0.486 0.000 2.483 122 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 122 Y C 2.592 178.230 175.900 -0.436 0.000 1.143 122 Y CA 1.881 59.502 58.100 -0.798 0.000 1.289 122 Y CB -0.215 37.858 38.460 -0.646 0.000 0.983 122 Y HN 0.428 nan 8.280 nan 0.000 0.556 123 Q N -1.180 118.389 119.800 -0.385 0.000 2.170 123 Q HA -0.209 4.131 4.340 0.000 0.000 0.203 123 Q C 0.621 176.230 176.000 -0.652 0.000 0.976 123 Q CA 1.730 57.186 55.803 -0.579 0.000 0.858 123 Q CB -0.163 28.138 28.738 -0.729 0.000 0.907 123 Q HN 0.670 nan 8.270 nan 0.000 0.433 124 Y N -0.980 119.214 120.300 -0.177 0.000 2.555 124 Y HA 0.424 4.974 4.550 0.000 0.000 0.259 124 Y C 0.324 176.169 175.900 -0.091 0.000 1.179 124 Y CA -0.335 57.691 58.100 -0.123 0.000 1.230 124 Y CB 0.156 38.544 38.460 -0.121 0.000 1.146 124 Y HN 0.012 nan 8.280 nan 0.000 0.526 125 A N 1.005 123.783 122.820 -0.070 0.000 2.511 125 A HA 0.528 4.848 4.320 0.000 0.000 0.242 125 A C 1.044 178.617 177.584 -0.018 0.000 1.069 125 A CA 1.052 53.092 52.037 0.005 0.000 0.763 125 A CB -0.622 18.288 19.000 -0.150 0.000 1.001 125 A HN 0.664 nan 8.150 nan 0.000 0.498 126 G N 0.551 109.384 108.800 0.056 0.000 2.331 126 G HA2 0.214 4.174 3.960 0.000 0.000 0.402 126 G HA3 0.214 4.174 3.960 0.000 0.000 0.402 126 G C 0.119 175.057 174.900 0.062 0.000 1.275 126 G CA -0.280 44.843 45.100 0.039 0.000 1.003 126 G HN 1.559 nan 8.290 nan 0.000 0.500 127 I N -1.830 118.771 120.570 0.052 0.000 2.634 127 I HA 0.602 4.773 4.170 0.000 0.000 0.158 127 I C 0.990 177.142 176.117 0.058 0.000 1.448 127 I CA 0.057 61.393 61.300 0.061 0.000 0.625 127 I CB -0.144 37.889 38.000 0.056 0.000 1.879 127 I HN 0.425 nan 8.210 nan 0.000 1.058 128 E N 1.195 121.435 120.200 0.066 0.000 1.833 128 E HA 0.036 4.386 4.350 0.000 0.000 0.258 128 E C 0.154 176.801 176.600 0.077 0.000 1.257 128 E CA 0.438 56.888 56.400 0.084 0.000 1.003 128 E CB -0.318 29.451 29.700 0.115 0.000 1.068 128 E HN 0.627 nan 8.360 nan 0.000 0.422 129 T N 0.507 115.100 114.554 0.065 0.000 3.040 129 T HA 0.243 4.593 4.350 0.000 0.000 0.266 129 T C 0.231 174.993 174.700 0.103 0.000 1.005 129 T CA -0.496 61.658 62.100 0.091 0.000 0.906 129 T CB 0.198 69.127 68.868 0.102 0.000 1.082 129 T HN 0.070 nan 8.240 nan 0.000 0.531 130 L N 2.084 123.315 121.223 0.013 0.000 2.379 130 L HA 0.600 4.940 4.340 0.000 0.000 0.269 130 L C 1.221 178.163 176.870 0.119 0.000 1.084 130 L CA 0.227 55.032 54.840 -0.059 0.000 0.802 130 L CB 1.714 43.623 42.059 -0.250 0.000 1.175 130 L HN 0.191 nan 8.230 nan 0.000 0.448 131 T N -0.904 113.826 114.554 0.294 0.000 3.028 131 T HA 0.282 4.632 4.350 0.000 0.000 0.250 131 T C 0.359 175.091 174.700 0.053 0.000 0.979 131 T CA -0.123 62.069 62.100 0.153 0.000 1.004 131 T CB 0.266 69.202 68.868 0.113 0.000 1.120 131 T HN 0.403 nan 8.240 nan 0.000 0.482 132 N N 2.506 121.180 118.700 -0.045 0.000 2.370 132 N HA 0.419 5.159 4.740 0.000 0.000 0.303 132 N C -3.065 172.370 175.510 -0.124 0.000 1.103 132 N CA -1.889 51.051 53.050 -0.183 0.000 0.848 132 N CB 1.400 39.645 38.487 -0.402 0.000 1.235 132 N HN 0.096 nan 8.380 nan 0.000 0.496 133 P HA 0.141 nan 4.420 nan 0.000 0.271 133 P C 0.138 177.371 177.300 -0.111 0.000 1.216 133 P CA -0.071 62.943 63.100 -0.144 0.000 0.771 133 P CB 0.822 32.466 31.700 -0.094 0.000 0.864 134 L N 4.326 125.476 121.223 -0.121 0.000 2.475 134 L HA 0.284 4.624 4.340 0.000 0.000 0.250 134 L C -1.686 175.143 176.870 -0.067 0.000 1.224 134 L CA -1.943 52.838 54.840 -0.098 0.000 0.821 134 L CB -0.957 41.028 42.059 -0.123 0.000 1.141 134 L HN 0.234 nan 8.230 nan 0.000 0.494 135 P HA 0.140 nan 4.420 nan 0.000 0.272 135 P C -2.499 174.809 177.300 0.012 0.000 1.230 135 P CA -1.073 62.042 63.100 0.025 0.000 0.788 135 P CB -0.400 31.363 31.700 0.105 0.000 0.949 136 P HA 0.096 nan 4.420 nan 0.000 0.266 136 P C -0.522 176.802 177.300 0.040 0.000 1.195 136 P CA 0.824 63.943 63.100 0.032 0.000 0.768 136 P CB 0.378 32.104 31.700 0.044 0.000 0.838 137 I N 2.469 123.055 120.570 0.026 0.000 2.418 137 I HA 0.222 4.393 4.170 0.000 0.000 0.287 137 I C -0.298 175.847 176.117 0.046 0.000 1.008 137 I CA -1.098 60.223 61.300 0.035 0.000 1.104 137 I CB 2.220 40.226 38.000 0.009 0.000 1.264 137 I HN -0.031 nan 8.210 nan 0.000 0.438 138 V N 5.774 125.727 119.914 0.065 0.000 2.328 138 V HA 0.522 4.642 4.120 0.000 0.000 0.278 138 V C 0.411 176.557 176.094 0.088 0.000 1.021 138 V CA -0.521 61.822 62.300 0.072 0.000 0.838 138 V CB 1.319 33.185 31.823 0.072 0.000 0.999 138 V HN 0.805 nan 8.190 nan 0.000 0.447 139 A N 5.044 127.905 122.820 0.068 0.000 2.280 139 A HA 0.659 4.979 4.320 0.000 0.000 0.320 139 A C -0.278 177.362 177.584 0.093 0.000 1.366 139 A CA -0.445 51.633 52.037 0.070 0.000 0.938 139 A CB 1.096 20.024 19.000 -0.120 0.000 1.157 139 A HN 1.076 nan 8.150 nan 0.000 0.536 140 V N 4.386 124.415 119.914 0.191 0.000 2.406 140 V HA 0.343 4.463 4.120 0.000 0.000 0.272 140 V C 0.048 176.322 176.094 0.300 0.000 1.043 140 V CA -0.638 61.776 62.300 0.190 0.000 0.915 140 V CB 0.899 32.810 31.823 0.146 0.000 0.988 140 V HN 0.891 nan 8.190 nan 0.000 0.466 141 N N 3.697 122.537 118.700 0.233 0.000 2.443 141 N HA 0.372 5.112 4.740 0.000 0.000 0.295 141 N C 0.492 176.118 175.510 0.193 0.000 1.076 141 N CA 0.181 53.405 53.050 0.289 0.000 0.919 141 N CB 2.074 40.681 38.487 0.199 0.000 1.176 141 N HN 0.863 nan 8.380 nan 0.000 0.487 142 T N -1.970 112.688 114.554 0.172 0.000 3.043 142 T HA 0.131 4.481 4.350 0.000 0.000 0.272 142 T C 0.197 174.951 174.700 0.091 0.000 0.990 142 T CA -0.259 61.906 62.100 0.108 0.000 0.897 142 T CB -0.260 68.653 68.868 0.076 0.000 1.111 142 T HN 0.545 nan 8.240 nan 0.000 0.529 143 T N -0.529 114.092 114.554 0.112 0.000 2.900 143 T HA 0.762 5.112 4.350 0.000 0.000 0.295 143 T C -0.271 174.492 174.700 0.105 0.000 1.044 143 T CA -0.697 61.460 62.100 0.096 0.000 0.995 143 T CB 1.895 70.821 68.868 0.098 0.000 1.072 143 T HN 0.225 nan 8.240 nan 0.000 0.473 144 A N 1.020 123.889 122.820 0.081 0.000 3.157 144 A HA 0.699 5.019 4.320 0.000 0.000 0.276 144 A C 1.172 178.814 177.584 0.096 0.000 1.524 144 A CA -0.103 51.982 52.037 0.080 0.000 1.236 144 A CB -1.222 17.805 19.000 0.044 0.000 1.173 144 A HN 1.574 nan 8.150 nan 0.000 0.595 145 G N -1.233 107.652 108.800 0.141 0.000 4.211 145 G HA2 0.098 4.058 3.960 0.000 0.000 0.192 145 G HA3 0.098 4.058 3.960 0.000 0.000 0.192 145 G C 0.655 175.733 174.900 0.297 0.000 0.951 145 G CA 0.785 45.986 45.100 0.169 0.000 0.804 145 G HN 0.350 nan 8.290 nan 0.000 0.489 146 T N 0.109 114.844 114.554 0.301 0.000 3.085 146 T HA 0.477 4.827 4.350 0.000 0.000 0.241 146 T C 1.861 176.758 174.700 0.327 0.000 0.988 146 T CA 1.486 63.798 62.100 0.352 0.000 1.117 146 T CB 0.187 69.204 68.868 0.248 0.000 0.978 146 T HN 1.399 nan 8.240 nan 0.000 0.454 147 A N 0.939 123.903 122.820 0.239 0.000 2.899 147 A HA -0.230 4.090 4.320 0.000 0.000 0.257 147 A C 1.636 179.265 177.584 0.075 0.000 1.335 147 A CA 1.322 53.450 52.037 0.152 0.000 0.924 147 A CB -2.539 16.571 19.000 0.183 0.000 1.105 147 A HN 0.421 nan 8.150 nan 0.000 0.765 148 S N 0.358 116.126 115.700 0.113 0.000 2.465 148 S HA -0.152 4.319 4.470 0.000 0.000 0.241 148 S C 1.729 176.254 174.600 -0.126 0.000 1.000 148 S CA 1.229 59.467 58.200 0.063 0.000 0.964 148 S CB -0.283 63.028 63.200 0.184 0.000 0.763 148 S HN 0.976 nan 8.310 nan 0.000 0.512 149 E N 0.751 120.780 120.200 -0.285 0.000 2.515 149 E HA -0.031 4.319 4.350 0.000 0.000 0.201 149 E C 0.981 177.484 176.600 -0.161 0.000 1.071 149 E CA 0.563 56.740 56.400 -0.371 0.000 0.880 149 E CB -0.031 29.463 29.700 -0.344 0.000 0.828 149 E HN 0.400 nan 8.360 nan 0.000 0.540 150 V N -0.178 119.660 119.914 -0.126 0.000 3.400 150 V HA 0.062 4.182 4.120 0.000 0.000 0.281 150 V C 0.410 176.400 176.094 -0.174 0.000 1.617 150 V CA 0.292 62.519 62.300 -0.122 0.000 1.044 150 V CB 1.202 32.964 31.823 -0.101 0.000 0.858 150 V HN 0.156 nan 8.190 nan 0.000 0.425 151 T N 0.782 115.244 114.554 -0.154 0.000 2.934 151 T HA 0.280 4.630 4.350 0.000 0.000 0.283 151 T C 1.185 175.775 174.700 -0.184 0.000 1.005 151 T CA -0.479 61.512 62.100 -0.181 0.000 1.041 151 T CB 1.136 69.986 68.868 -0.029 0.000 1.042 151 T HN 0.463 nan 8.240 nan 0.000 0.505 152 R N 1.912 122.209 120.500 -0.337 0.000 2.317 152 R HA 0.103 4.443 4.340 0.000 0.000 0.208 152 R C -0.496 175.585 176.300 -0.365 0.000 0.914 152 R CA 0.127 56.017 56.100 -0.351 0.000 1.060 152 R CB -0.319 29.758 30.300 -0.371 0.000 1.015 152 R HN 0.601 nan 8.270 nan 0.000 0.498 153 H N 0.111 119.163 119.070 -0.030 0.000 2.473 153 H HA 0.295 4.851 4.556 0.000 0.000 0.327 153 H C -0.781 174.537 175.328 -0.016 0.000 1.105 153 H CA -0.557 55.489 56.048 -0.004 0.000 1.280 153 H CB 1.708 31.488 29.762 0.031 0.000 1.450 153 H HN 0.113 nan 8.280 nan 0.000 0.492 154 C N 4.906 124.259 119.300 0.087 0.000 2.321 154 C HA 0.521 4.981 4.460 0.000 0.000 0.323 154 C C -0.398 174.571 174.990 -0.035 0.000 1.191 154 C CA -0.585 58.444 59.018 0.018 0.000 1.455 154 C CB -0.864 26.869 27.740 -0.011 0.000 2.083 154 C HN 0.717 nan 8.230 nan 0.000 0.442 155 V N 8.582 128.451 119.914 -0.074 0.000 2.347 155 V HA 0.692 4.812 4.120 0.000 0.000 0.280 155 V C -0.896 175.029 176.094 -0.282 0.000 1.021 155 V CA -0.059 62.133 62.300 -0.181 0.000 0.847 155 V CB 1.002 32.743 31.823 -0.136 0.000 0.990 155 V HN 0.841 nan 8.190 nan 0.000 0.444 156 L N 5.026 125.907 121.223 -0.570 0.000 2.256 156 L HA 0.782 5.122 4.340 0.000 0.000 0.261 156 L C 0.237 176.762 176.870 -0.575 0.000 1.022 156 L CA -0.215 54.268 54.840 -0.594 0.000 0.828 156 L CB 2.578 44.196 42.059 -0.734 0.000 1.374 156 L HN 0.641 nan 8.230 nan 0.000 0.436 157 T N 0.437 114.842 114.554 -0.248 0.000 2.812 157 T HA 0.328 4.678 4.350 0.000 0.000 0.282 157 T C -0.485 174.301 174.700 0.144 0.000 0.990 157 T CA -0.528 61.549 62.100 -0.038 0.000 0.960 157 T CB 1.084 69.939 68.868 -0.021 0.000 0.948 157 T HN 0.332 nan 8.240 nan 0.000 0.438 158 N N 1.919 120.756 118.700 0.229 0.000 2.402 158 N HA 0.125 4.865 4.740 0.000 0.000 0.252 158 N C 1.038 176.569 175.510 0.035 0.000 1.118 158 N CA -0.068 53.065 53.050 0.138 0.000 0.945 158 N CB 0.844 39.307 38.487 -0.039 0.000 1.147 158 N HN 0.510 nan 8.380 nan 0.000 0.495 159 T N 1.783 116.358 114.554 0.035 0.000 3.072 159 T HA -0.108 4.242 4.350 0.000 0.000 0.266 159 T C 1.403 176.098 174.700 -0.009 0.000 1.127 159 T CA 0.772 62.881 62.100 0.015 0.000 1.107 159 T CB 0.173 69.056 68.868 0.026 0.000 0.910 159 T HN 0.535 nan 8.240 nan 0.000 0.513 160 E N 1.829 122.008 120.200 -0.035 0.000 2.046 160 E HA -0.088 4.262 4.350 0.000 0.000 0.190 160 E C 2.061 178.625 176.600 -0.060 0.000 0.982 160 E CA 1.499 57.867 56.400 -0.054 0.000 0.800 160 E CB -0.090 29.559 29.700 -0.085 0.000 0.756 160 E HN 0.555 nan 8.360 nan 0.000 0.449 161 T N -3.792 110.713 114.554 -0.081 0.000 3.044 161 T HA 0.326 4.676 4.350 0.000 0.000 0.260 161 T C 0.917 175.600 174.700 -0.028 0.000 1.019 161 T CA 0.464 62.524 62.100 -0.066 0.000 0.921 161 T CB 0.183 68.986 68.868 -0.108 0.000 1.053 161 T HN 0.264 nan 8.240 nan 0.000 0.533 162 K N -0.655 119.737 120.400 -0.014 0.000 3.020 162 K HA 0.075 4.396 4.320 0.000 0.000 0.266 162 K C 0.252 176.866 176.600 0.024 0.000 1.067 162 K CA 1.300 57.592 56.287 0.008 0.000 0.780 162 K CB -2.892 29.611 32.500 0.005 0.000 1.220 162 K HN 1.830 nan 8.250 nan 0.000 0.483 163 V N 0.182 120.116 119.914 0.033 0.000 2.531 163 V HA 0.680 4.800 4.120 0.000 0.000 0.301 163 V C 0.434 176.597 176.094 0.115 0.000 1.034 163 V CA -1.041 61.298 62.300 0.065 0.000 0.865 163 V CB 1.565 33.429 31.823 0.068 0.000 0.995 163 V HN 0.364 nan 8.190 nan 0.000 0.424 164 K N 3.722 124.174 120.400 0.086 0.000 2.380 164 K HA 0.604 4.924 4.320 0.000 0.000 0.267 164 K C -0.724 175.992 176.600 0.193 0.000 0.990 164 K CA 0.410 56.730 56.287 0.056 0.000 0.946 164 K CB 0.667 33.140 32.500 -0.045 0.000 0.937 164 K HN 0.811 nan 8.250 nan 0.000 0.491 165 F N -1.850 118.153 119.950 0.088 0.000 2.603 165 F HA 0.629 5.156 4.527 0.000 0.000 0.317 165 F C -1.085 174.768 175.800 0.088 0.000 1.066 165 F CA -1.336 56.741 58.000 0.129 0.000 0.941 165 F CB 0.973 40.126 39.000 0.256 0.000 1.291 165 F HN 0.053 nan 8.300 nan 0.000 0.472 166 V N 3.087 123.150 119.914 0.248 0.000 2.588 166 V HA 0.485 4.605 4.120 0.000 0.000 0.304 166 V C -0.404 175.817 176.094 0.212 0.000 1.042 166 V CA -0.768 61.616 62.300 0.140 0.000 0.877 166 V CB 1.776 33.667 31.823 0.113 0.000 0.996 166 V HN 0.757 nan 8.190 nan 0.000 0.425 167 I N 4.482 125.150 120.570 0.164 0.000 2.359 167 I HA 0.411 4.581 4.170 0.000 0.000 0.284 167 I C -0.644 175.514 176.117 0.068 0.000 1.018 167 I CA -0.592 60.786 61.300 0.129 0.000 1.173 167 I CB 1.694 39.767 38.000 0.121 0.000 1.326 167 I HN 0.309 nan 8.210 nan 0.000 0.462 168 V N 5.126 125.080 119.914 0.067 0.000 2.347 168 V HA 0.593 4.713 4.120 0.000 0.000 0.280 168 V C 0.006 176.094 176.094 -0.010 0.000 1.021 168 V CA -0.193 62.119 62.300 0.021 0.000 0.847 168 V CB 1.315 33.191 31.823 0.087 0.000 0.990 168 V HN 0.779 nan 8.190 nan 0.000 0.444 169 S N 4.687 120.351 115.700 -0.060 0.000 2.543 169 S HA 0.315 4.785 4.470 0.000 0.000 0.274 169 S C 0.269 174.845 174.600 -0.041 0.000 1.149 169 S CA -0.625 57.554 58.200 -0.035 0.000 0.866 169 S CB 1.283 64.410 63.200 -0.121 0.000 1.111 169 S HN 0.836 nan 8.310 nan 0.000 0.457 170 W N 4.573 125.830 121.300 -0.073 0.000 2.392 170 W HA -0.017 4.643 4.660 0.000 0.000 0.279 170 W C 0.935 177.419 176.519 -0.060 0.000 1.225 170 W CA 0.819 58.121 57.345 -0.071 0.000 1.233 170 W CB -0.712 28.720 29.460 -0.047 0.000 1.122 170 W HN 0.712 nan 8.180 nan 0.000 0.561 171 R N 0.948 120.899 120.500 -0.915 0.000 2.280 171 R HA -0.046 4.294 4.340 0.000 0.000 0.207 171 R C 1.468 177.527 176.300 -0.402 0.000 1.043 171 R CA 1.190 56.770 56.100 -0.868 0.000 1.006 171 R CB -0.469 29.307 30.300 -0.872 0.000 0.885 171 R HN 0.420 nan 8.270 nan 0.000 0.467 172 N N -0.064 118.471 118.700 -0.275 0.000 2.463 172 N HA -0.018 4.722 4.740 0.000 0.000 0.181 172 N C -0.428 175.003 175.510 -0.132 0.000 1.078 172 N CA -0.246 52.697 53.050 -0.178 0.000 0.902 172 N CB 0.229 38.629 38.487 -0.146 0.000 0.970 172 N HN -0.076 nan 8.380 nan 0.000 0.451 173 L N 2.281 123.431 121.223 -0.120 0.000 2.513 173 L HA 0.111 4.451 4.340 0.000 0.000 0.272 173 L C -1.927 174.904 176.870 -0.065 0.000 1.187 173 L CA -1.415 53.378 54.840 -0.080 0.000 0.895 173 L CB -0.225 41.816 42.059 -0.030 0.000 1.147 173 L HN -0.067 nan 8.230 nan 0.000 0.483 174 P HA 0.141 nan 4.420 nan 0.000 0.269 174 P C 0.409 177.706 177.300 -0.006 0.000 1.209 174 P CA -0.121 62.961 63.100 -0.030 0.000 0.776 174 P CB 0.563 32.243 31.700 -0.033 0.000 0.876 175 S N -0.073 115.633 115.700 0.010 0.000 2.368 175 S HA -0.007 4.463 4.470 0.000 0.000 0.225 175 S C 0.791 175.420 174.600 0.049 0.000 1.030 175 S CA 0.830 59.048 58.200 0.031 0.000 0.999 175 S CB -0.154 63.068 63.200 0.037 0.000 0.844 175 S HN 0.326 nan 8.310 nan 0.000 0.459 176 V N 1.662 121.613 119.914 0.062 0.000 2.733 176 V HA 0.559 4.680 4.120 0.000 0.000 0.306 176 V C -0.397 175.751 176.094 0.090 0.000 1.084 176 V CA -0.850 61.511 62.300 0.102 0.000 0.905 176 V CB 2.103 34.019 31.823 0.155 0.000 1.010 176 V HN 0.389 nan 8.190 nan 0.000 0.424 177 S N 5.494 121.254 115.700 0.101 0.000 2.549 177 S HA 0.866 5.336 4.470 0.000 0.000 0.297 177 S C -0.880 173.827 174.600 0.178 0.000 1.115 177 S CA -0.578 57.677 58.200 0.091 0.000 1.059 177 S CB 1.465 64.696 63.200 0.051 0.000 1.046 177 S HN 0.547 nan 8.310 nan 0.000 0.506 178 I N 2.595 123.261 120.570 0.160 0.000 2.499 178 I HA 0.391 4.561 4.170 0.000 0.000 0.288 178 I C -0.677 175.555 176.117 0.191 0.000 1.048 178 I CA -0.627 60.793 61.300 0.200 0.000 1.062 178 I CB 2.099 40.181 38.000 0.136 0.000 1.238 178 I HN 0.655 nan 8.210 nan 0.000 0.426 179 N N 4.714 123.565 118.700 0.252 0.000 2.776 179 N HA 0.156 4.896 4.740 0.000 0.000 0.245 179 N C -1.365 174.289 175.510 0.239 0.000 1.121 179 N CA -0.379 52.816 53.050 0.242 0.000 0.852 179 N CB 1.441 40.096 38.487 0.280 0.000 1.142 179 N HN 0.556 nan 8.380 nan 0.000 0.514 180 D N 2.507 123.004 120.400 0.162 0.000 2.443 180 D HA 0.236 4.876 4.640 0.000 0.000 0.221 180 D C -1.351 175.001 176.300 0.086 0.000 1.097 180 D CA -2.183 51.893 54.000 0.126 0.000 0.865 180 D CB 1.510 42.365 40.800 0.091 0.000 1.034 180 D HN 0.194 nan 8.370 nan 0.000 0.511 181 P HA -0.176 nan 4.420 nan 0.000 0.220 181 P C 1.533 178.837 177.300 0.007 0.000 1.144 181 P CA 0.310 63.411 63.100 0.002 0.000 0.800 181 P CB 0.477 32.137 31.700 -0.066 0.000 0.772 182 L N -1.341 119.896 121.223 0.023 0.000 2.265 182 L HA -0.108 4.232 4.340 0.000 0.000 0.215 182 L C 2.130 179.018 176.870 0.030 0.000 1.117 182 L CA 1.452 56.305 54.840 0.022 0.000 0.782 182 L CB -1.505 40.573 42.059 0.031 0.000 0.914 182 L HN -0.053 nan 8.230 nan 0.000 0.441 183 L N -1.692 119.557 121.223 0.043 0.000 2.599 183 L HA 0.046 4.386 4.340 0.000 0.000 0.230 183 L C 1.754 178.648 176.870 0.040 0.000 1.141 183 L CA 1.086 55.955 54.840 0.048 0.000 0.877 183 L CB -0.618 41.480 42.059 0.066 0.000 1.009 183 L HN 0.297 nan 8.230 nan 0.000 0.447 184 M N -2.471 117.146 119.600 0.030 0.000 2.308 184 M HA 0.146 4.626 4.480 0.000 0.000 0.269 184 M C 1.804 178.111 176.300 0.011 0.000 1.040 184 M CA 0.212 55.526 55.300 0.024 0.000 1.024 184 M CB 0.528 33.142 32.600 0.023 0.000 1.465 184 M HN 0.005 nan 8.290 nan 0.000 0.517 185 I N 0.927 121.501 120.570 0.006 0.000 2.423 185 I HA -0.206 3.964 4.170 0.000 0.000 0.254 185 I C 2.260 178.378 176.117 0.002 0.000 1.151 185 I CA 1.385 62.684 61.300 -0.001 0.000 1.421 185 I CB -0.224 37.774 38.000 -0.003 0.000 1.079 185 I HN 0.411 nan 8.210 nan 0.000 0.431 186 G N 0.360 109.164 108.800 0.008 0.000 2.650 186 G HA2 -0.072 3.888 3.960 0.000 0.000 0.214 186 G HA3 -0.072 3.888 3.960 0.000 0.000 0.214 186 G C 0.633 175.538 174.900 0.008 0.000 1.136 186 G CA -0.245 44.859 45.100 0.007 0.000 0.789 186 G HN 0.258 nan 8.290 nan 0.000 0.536 187 K N 2.205 122.611 120.400 0.011 0.000 2.436 187 K HA 0.138 4.458 4.320 0.000 0.000 0.282 187 K C -2.246 174.360 176.600 0.009 0.000 1.044 187 K CA -1.040 55.255 56.287 0.013 0.000 1.028 187 K CB 0.656 33.166 32.500 0.017 0.000 0.919 187 K HN 0.151 nan 8.250 nan 0.000 0.474 188 P HA -0.016 nan 4.420 nan 0.000 0.274 188 P C 0.365 177.669 177.300 0.006 0.000 1.231 188 P CA -0.075 63.029 63.100 0.006 0.000 0.790 188 P CB 1.072 32.776 31.700 0.006 0.000 0.951 189 A N 3.699 126.520 122.820 0.003 0.000 1.894 189 A HA -0.312 4.008 4.320 0.000 0.000 0.220 189 A C 2.292 179.877 177.584 0.002 0.000 1.237 189 A CA 3.224 55.261 52.037 0.002 0.000 0.660 189 A CB -1.843 17.157 19.000 -0.000 0.000 0.835 189 A HN 0.615 nan 8.150 nan 0.000 0.461 190 A N -1.093 121.728 122.820 0.002 0.000 1.917 190 A HA -0.121 4.199 4.320 0.000 0.000 0.219 190 A C 2.188 179.775 177.584 0.005 0.000 1.182 190 A CA 1.778 53.816 52.037 0.002 0.000 0.633 190 A CB -0.524 18.478 19.000 0.003 0.000 0.819 190 A HN 0.638 nan 8.150 nan 0.000 0.448 191 L N 0.031 121.260 121.223 0.010 0.000 2.179 191 L HA -0.081 4.259 4.340 0.000 0.000 0.208 191 L C 2.645 179.526 176.870 0.018 0.000 1.096 191 L CA 2.463 57.313 54.840 0.017 0.000 0.779 191 L CB -0.891 41.180 42.059 0.020 0.000 0.922 191 L HN 0.630 nan 8.230 nan 0.000 0.443 192 T N -2.161 112.401 114.554 0.012 0.000 2.985 192 T HA -0.001 4.349 4.350 0.000 0.000 0.266 192 T C 1.911 176.615 174.700 0.007 0.000 1.076 192 T CA 0.933 63.040 62.100 0.012 0.000 1.135 192 T CB -0.049 68.823 68.868 0.008 0.000 0.890 192 T HN 0.329 nan 8.240 nan 0.000 0.480 193 A N 1.687 124.508 122.820 0.001 0.000 1.858 193 A HA 0.345 4.665 4.320 0.000 0.000 0.216 193 A C 2.850 180.427 177.584 -0.011 0.000 1.190 193 A CA 1.932 53.965 52.037 -0.007 0.000 0.617 193 A CB -1.508 17.487 19.000 -0.010 0.000 0.827 193 A HN 0.779 nan 8.150 nan 0.000 0.443 194 A N -0.348 122.469 122.820 -0.006 0.000 1.902 194 A HA -0.091 4.229 4.320 0.000 0.000 0.217 194 A C 2.429 180.011 177.584 -0.003 0.000 1.181 194 A CA 2.574 54.605 52.037 -0.010 0.000 0.623 194 A CB -1.398 17.605 19.000 0.004 0.000 0.818 194 A HN 0.738 nan 8.150 nan 0.000 0.443 195 T N -2.667 111.898 114.554 0.019 0.000 2.857 195 T HA 0.062 4.413 4.350 0.000 0.000 0.266 195 T C 1.910 176.621 174.700 0.019 0.000 1.048 195 T CA 1.406 63.529 62.100 0.037 0.000 1.139 195 T CB -0.843 68.059 68.868 0.057 0.000 0.874 195 T HN 0.399 nan 8.240 nan 0.000 0.455 196 G N 1.757 110.561 108.800 0.007 0.000 2.421 196 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 196 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 196 G C 1.603 176.487 174.900 -0.028 0.000 1.171 196 G CA 0.971 46.071 45.100 -0.001 0.000 0.775 196 G HN 0.299 nan 8.290 nan 0.000 0.543 197 M N 0.936 120.510 119.600 -0.044 0.000 2.213 197 M HA -0.027 4.453 4.480 0.000 0.000 0.263 197 M C 1.984 178.207 176.300 -0.130 0.000 1.062 197 M CA 0.970 56.225 55.300 -0.075 0.000 1.105 197 M CB -0.960 31.594 32.600 -0.077 0.000 1.385 197 M HN 0.198 nan 8.290 nan 0.000 0.417 198 D N 0.312 120.627 120.400 -0.143 0.000 2.117 198 D HA -0.065 4.575 4.640 0.000 0.000 0.197 198 D C 1.892 177.922 176.300 -0.450 0.000 0.987 198 D CA 1.697 55.537 54.000 -0.266 0.000 0.829 198 D CB 0.100 40.845 40.800 -0.093 0.000 0.961 198 D HN 0.269 nan 8.370 nan 0.000 0.460 199 A N 0.568 123.283 122.820 -0.174 0.000 1.933 199 A HA -0.100 4.220 4.320 0.000 0.000 0.218 199 A C 2.487 180.059 177.584 -0.020 0.000 1.175 199 A CA 0.908 52.929 52.037 -0.027 0.000 0.628 199 A CB -0.800 18.240 19.000 0.067 0.000 0.814 199 A HN 0.397 nan 8.150 nan 0.000 0.444 200 L N -0.632 120.560 121.223 -0.052 0.000 2.056 200 L HA -0.153 4.188 4.340 0.000 0.000 0.207 200 L C 2.676 179.529 176.870 -0.028 0.000 1.078 200 L CA 2.099 56.921 54.840 -0.030 0.000 0.749 200 L CB -0.625 41.412 42.059 -0.038 0.000 0.901 200 L HN 0.405 nan 8.230 nan 0.000 0.433 201 T N -1.688 112.812 114.554 -0.090 0.000 2.746 201 T HA -0.234 4.116 4.350 0.000 0.000 0.267 201 T C 1.549 176.296 174.700 0.077 0.000 1.039 201 T CA 1.613 63.685 62.100 -0.047 0.000 1.142 201 T CB -0.492 68.289 68.868 -0.145 0.000 0.866 201 T HN 0.543 nan 8.240 nan 0.000 0.444 202 H N 0.852 119.976 119.070 0.090 0.000 2.352 202 H HA 0.021 4.577 4.556 0.000 0.000 0.299 202 H C 2.600 177.991 175.328 0.105 0.000 1.097 202 H CA 0.878 56.943 56.048 0.028 0.000 1.311 202 H CB -0.144 29.636 29.762 0.031 0.000 1.377 202 H HN 0.387 nan 8.280 nan 0.000 0.504 203 A N 0.842 123.783 122.820 0.202 0.000 1.845 203 A HA -0.165 4.155 4.320 0.000 0.000 0.215 203 A C 2.634 180.278 177.584 0.100 0.000 1.195 203 A CA 1.925 54.039 52.037 0.129 0.000 0.616 203 A CB -1.068 17.968 19.000 0.060 0.000 0.832 203 A HN 0.353 nan 8.150 nan 0.000 0.443 204 V N -1.304 118.650 119.914 0.065 0.000 2.427 204 V HA -0.177 3.944 4.120 0.000 0.000 0.248 204 V C 1.875 178.003 176.094 0.057 0.000 1.051 204 V CA 2.460 64.787 62.300 0.044 0.000 1.048 204 V CB -0.851 30.973 31.823 0.002 0.000 0.666 204 V HN 0.598 nan 8.190 nan 0.000 0.456 205 E N 1.005 121.257 120.200 0.086 0.000 2.106 205 E HA -0.107 4.243 4.350 0.000 0.000 0.192 205 E C 2.391 179.045 176.600 0.089 0.000 0.984 205 E CA 1.381 57.834 56.400 0.087 0.000 0.806 205 E CB -0.326 29.448 29.700 0.124 0.000 0.750 205 E HN 0.760 nan 8.360 nan 0.000 0.458 206 A N 0.834 123.737 122.820 0.137 0.000 1.898 206 A HA -0.190 4.130 4.320 0.000 0.000 0.216 206 A C 2.012 179.671 177.584 0.124 0.000 1.181 206 A CA 1.075 53.201 52.037 0.148 0.000 0.620 206 A CB -0.674 18.448 19.000 0.205 0.000 0.819 206 A HN 0.328 nan 8.150 nan 0.000 0.442 207 Y N 1.227 121.512 120.300 -0.025 0.000 2.224 207 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 207 Y C 1.854 177.690 175.900 -0.108 0.000 1.146 207 Y CA 1.531 59.587 58.100 -0.075 0.000 1.182 207 Y CB -0.138 38.258 38.460 -0.107 0.000 0.983 207 Y HN 0.452 nan 8.280 nan 0.000 0.524 208 I N -2.370 118.100 120.570 -0.166 0.000 3.883 208 I HA 0.208 4.379 4.170 0.000 0.000 0.326 208 I C 1.088 177.117 176.117 -0.146 0.000 1.283 208 I CA 0.044 61.187 61.300 -0.261 0.000 1.161 208 I CB -0.332 37.505 38.000 -0.272 0.000 1.012 208 I HN 0.035 nan 8.210 nan 0.000 0.421 209 S N 1.811 117.463 115.700 -0.080 0.000 2.573 209 S HA 0.066 4.536 4.470 0.000 0.000 0.277 209 S C 1.227 175.791 174.600 -0.061 0.000 1.346 209 S CA -0.136 58.036 58.200 -0.047 0.000 1.034 209 S CB 0.744 63.951 63.200 0.013 0.000 0.879 209 S HN 0.433 nan 8.310 nan 0.000 0.528 210 K N 1.741 122.104 120.400 -0.061 0.000 2.209 210 K HA -0.068 4.252 4.320 0.000 0.000 0.204 210 K C 0.473 177.091 176.600 0.031 0.000 1.048 210 K CA 1.278 57.536 56.287 -0.049 0.000 0.940 210 K CB -0.118 32.319 32.500 -0.104 0.000 0.729 210 K HN 0.608 nan 8.250 nan 0.000 0.451 211 D N 0.738 121.174 120.400 0.061 0.000 2.342 211 D HA 0.084 4.725 4.640 0.000 0.000 0.221 211 D C 0.161 176.490 176.300 0.048 0.000 1.101 211 D CA 0.076 54.166 54.000 0.151 0.000 0.837 211 D CB 0.261 41.166 40.800 0.176 0.000 0.938 211 D HN 0.124 nan 8.370 nan 0.000 0.508 212 A N 1.852 124.655 122.820 -0.029 0.000 2.425 212 A HA 0.310 4.630 4.320 0.000 0.000 0.242 212 A C 0.661 178.095 177.584 -0.251 0.000 1.077 212 A CA -0.119 51.853 52.037 -0.109 0.000 0.781 212 A CB 0.324 19.253 19.000 -0.118 0.000 1.020 212 A HN 0.339 nan 8.150 nan 0.000 0.494 213 N N 0.830 119.341 118.700 -0.315 0.000 2.610 213 N HA 0.344 5.084 4.740 0.000 0.000 0.264 213 N C -2.911 172.475 175.510 -0.206 0.000 1.348 213 N CA -1.737 51.071 53.050 -0.404 0.000 0.819 213 N CB 1.339 39.266 38.487 -0.933 0.000 1.521 213 N HN 0.087 nan 8.380 nan 0.000 0.497 214 P HA -0.120 nan 4.420 nan 0.000 0.218 214 P C 1.442 178.686 177.300 -0.094 0.000 1.146 214 P CA 0.796 63.845 63.100 -0.085 0.000 0.813 214 P CB 0.299 31.958 31.700 -0.069 0.000 0.778 215 V N -1.242 118.582 119.914 -0.150 0.000 2.346 215 V HA -0.171 3.949 4.120 0.000 0.000 0.244 215 V C 2.367 178.406 176.094 -0.092 0.000 1.037 215 V CA 2.279 64.471 62.300 -0.180 0.000 1.029 215 V CB -1.701 29.937 31.823 -0.308 0.000 0.663 215 V HN 0.136 nan 8.190 nan 0.000 0.454 216 T N -0.187 114.346 114.554 -0.035 0.000 2.746 216 T HA -0.180 4.170 4.350 0.000 0.000 0.267 216 T C 1.657 176.401 174.700 0.073 0.000 1.039 216 T CA 1.685 63.831 62.100 0.076 0.000 1.142 216 T CB -0.380 68.509 68.868 0.035 0.000 0.866 216 T HN 0.465 nan 8.240 nan 0.000 0.444 217 D N 1.318 121.755 120.400 0.061 0.000 2.123 217 D HA -0.056 4.584 4.640 0.000 0.000 0.196 217 D C 2.324 178.643 176.300 0.031 0.000 0.992 217 D CA 1.204 55.289 54.000 0.141 0.000 0.833 217 D CB -0.564 40.353 40.800 0.195 0.000 0.954 217 D HN 0.394 nan 8.370 nan 0.000 0.455 218 A N 1.207 124.025 122.820 -0.002 0.000 1.884 218 A HA -0.210 4.110 4.320 0.000 0.000 0.219 218 A C 2.350 179.914 177.584 -0.033 0.000 1.197 218 A CA 2.990 55.007 52.037 -0.033 0.000 0.637 218 A CB -0.948 18.024 19.000 -0.047 0.000 0.827 218 A HN 0.280 nan 8.150 nan 0.000 0.450 219 A N -0.730 122.092 122.820 0.004 0.000 1.898 219 A HA 0.248 4.568 4.320 0.000 0.000 0.216 219 A C 2.516 180.097 177.584 -0.004 0.000 1.181 219 A CA 2.006 54.050 52.037 0.012 0.000 0.620 219 A CB -0.994 18.043 19.000 0.062 0.000 0.819 219 A HN 1.131 nan 8.150 nan 0.000 0.442 220 A N -0.448 122.374 122.820 0.003 0.000 1.898 220 A HA -0.100 4.220 4.320 0.000 0.000 0.216 220 A C 2.250 179.736 177.584 -0.163 0.000 1.181 220 A CA 1.805 53.829 52.037 -0.021 0.000 0.620 220 A CB -0.537 18.500 19.000 0.062 0.000 0.819 220 A HN 0.522 nan 8.150 nan 0.000 0.442 221 M N -1.470 117.975 119.600 -0.259 0.000 2.117 221 M HA -0.187 4.293 4.480 0.000 0.000 0.262 221 M C 2.447 178.629 176.300 -0.196 0.000 1.065 221 M CA 1.986 57.078 55.300 -0.347 0.000 1.114 221 M CB -0.257 32.144 32.600 -0.332 0.000 1.361 221 M HN 0.511 nan 8.290 nan 0.000 0.408 222 Q N 0.546 120.268 119.800 -0.129 0.000 2.119 222 Q HA -0.052 4.289 4.340 0.000 0.000 0.201 222 Q C 1.925 177.881 176.000 -0.074 0.000 0.972 222 Q CA 1.978 57.724 55.803 -0.095 0.000 0.847 222 Q CB -0.254 28.439 28.738 -0.075 0.000 0.903 222 Q HN 0.468 nan 8.270 nan 0.000 0.433 223 A N 0.223 123.011 122.820 -0.054 0.000 1.883 223 A HA -0.167 4.153 4.320 0.000 0.000 0.217 223 A C 2.088 179.650 177.584 -0.036 0.000 1.186 223 A CA 1.606 53.632 52.037 -0.019 0.000 0.624 223 A CB -0.747 18.265 19.000 0.021 0.000 0.822 223 A HN 0.475 nan 8.150 nan 0.000 0.444 224 I N -1.247 119.278 120.570 -0.075 0.000 2.226 224 I HA -0.234 3.936 4.170 0.000 0.000 0.245 224 I C 2.685 178.757 176.117 -0.074 0.000 1.100 224 I CA 1.642 62.894 61.300 -0.080 0.000 1.374 224 I CB -0.271 37.652 38.000 -0.129 0.000 1.057 224 I HN 0.334 nan 8.210 nan 0.000 0.413 225 R N 1.114 121.558 120.500 -0.092 0.000 2.080 225 R HA -0.167 4.173 4.340 0.000 0.000 0.236 225 R C 2.338 178.590 176.300 -0.080 0.000 1.137 225 R CA 1.595 57.643 56.100 -0.088 0.000 0.943 225 R CB -0.285 29.954 30.300 -0.102 0.000 0.846 225 R HN 0.260 nan 8.270 nan 0.000 0.431 226 L N 0.154 121.329 121.223 -0.080 0.000 2.042 226 L HA -0.210 4.130 4.340 0.000 0.000 0.210 226 L C 2.411 179.268 176.870 -0.023 0.000 1.076 226 L CA 1.361 56.156 54.840 -0.075 0.000 0.749 226 L CB -0.376 41.659 42.059 -0.040 0.000 0.893 226 L HN 0.275 nan 8.230 nan 0.000 0.432 227 I N -0.270 120.292 120.570 -0.013 0.000 2.202 227 I HA -0.267 3.903 4.170 0.000 0.000 0.242 227 I C 2.797 178.909 176.117 -0.008 0.000 1.091 227 I CA 1.148 62.447 61.300 -0.001 0.000 1.368 227 I CB -0.478 37.520 38.000 -0.003 0.000 1.058 227 I HN 0.187 nan 8.210 nan 0.000 0.410 228 A N 0.843 123.650 122.820 -0.021 0.000 1.986 228 A HA -0.200 4.120 4.320 0.000 0.000 0.220 228 A C 2.239 179.814 177.584 -0.014 0.000 1.171 228 A CA 1.637 53.661 52.037 -0.021 0.000 0.640 228 A CB -0.542 18.440 19.000 -0.030 0.000 0.811 228 A HN 0.409 nan 8.150 nan 0.000 0.451 229 R N -1.149 119.341 120.500 -0.017 0.000 2.334 229 R HA 0.205 4.545 4.340 0.000 0.000 0.216 229 R C 0.422 176.739 176.300 0.028 0.000 0.905 229 R CA 0.347 56.443 56.100 -0.006 0.000 1.064 229 R CB 0.154 30.434 30.300 -0.034 0.000 1.046 229 R HN 0.483 nan 8.270 nan 0.000 0.508 230 N N -0.773 117.949 118.700 0.036 0.000 2.149 230 N HA -0.016 4.724 4.740 0.000 0.000 0.229 230 N C 1.001 176.535 175.510 0.040 0.000 1.284 230 N CA 0.038 53.129 53.050 0.068 0.000 0.864 230 N CB 0.484 39.050 38.487 0.133 0.000 1.169 230 N HN 0.019 nan 8.380 nan 0.000 0.478 231 L N 2.542 123.779 121.223 0.022 0.000 2.027 231 L HA 0.091 4.431 4.340 0.000 0.000 0.206 231 L C 2.322 179.196 176.870 0.007 0.000 1.074 231 L CA 1.673 56.520 54.840 0.012 0.000 0.745 231 L CB -0.495 41.566 42.059 0.003 0.000 0.898 231 L HN -0.046 nan 8.230 nan 0.000 0.433 232 R N -0.859 119.644 120.500 0.005 0.000 2.112 232 R HA -0.269 4.071 4.340 0.000 0.000 0.242 232 R C 2.230 178.534 176.300 0.006 0.000 1.137 232 R CA 2.328 58.430 56.100 0.003 0.000 0.944 232 R CB -0.351 29.951 30.300 0.002 0.000 0.857 232 R HN 0.466 nan 8.270 nan 0.000 0.435 233 Q N -0.580 119.227 119.800 0.012 0.000 2.119 233 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 233 Q C 2.021 178.024 176.000 0.006 0.000 0.972 233 Q CA 1.718 57.528 55.803 0.012 0.000 0.847 233 Q CB -0.129 28.622 28.738 0.021 0.000 0.903 233 Q HN 0.393 nan 8.270 nan 0.000 0.433 234 A N 0.333 123.157 122.820 0.006 0.000 1.969 234 A HA -0.113 4.207 4.320 0.000 0.000 0.218 234 A C 2.223 179.806 177.584 -0.001 0.000 1.169 234 A CA 1.508 53.545 52.037 -0.001 0.000 0.635 234 A CB -0.812 18.188 19.000 -0.001 0.000 0.810 234 A HN 0.341 nan 8.150 nan 0.000 0.445 235 V N -2.808 117.107 119.914 0.000 0.000 2.719 235 V HA 0.155 4.275 4.120 0.000 0.000 0.252 235 V C 2.303 178.396 176.094 -0.001 0.000 1.065 235 V CA 1.652 63.952 62.300 -0.001 0.000 1.086 235 V CB -0.762 31.060 31.823 -0.002 0.000 0.700 235 V HN 0.463 nan 8.190 nan 0.000 0.467 236 A N 0.242 123.061 122.820 -0.001 0.000 1.929 236 A HA 0.280 4.600 4.320 0.000 0.000 0.216 236 A C 1.155 178.738 177.584 -0.001 0.000 1.176 236 A CA 1.660 53.697 52.037 -0.001 0.000 0.628 236 A CB -0.252 18.748 19.000 0.001 0.000 0.816 236 A HN 0.678 nan 8.150 nan 0.000 0.444 237 L N -1.371 119.850 121.223 -0.002 0.000 2.555 237 L HA 0.594 4.934 4.340 0.000 0.000 0.264 237 L C 0.961 177.827 176.870 -0.007 0.000 0.972 237 L CA 0.335 55.172 54.840 -0.004 0.000 0.876 237 L CB 1.086 43.142 42.059 -0.004 0.000 1.216 237 L HN 0.125 nan 8.230 nan 0.000 0.415 238 G N 1.247 110.043 108.800 -0.006 0.000 2.448 238 G HA2 -0.191 3.770 3.960 0.000 0.000 0.219 238 G HA3 -0.191 3.770 3.960 0.000 0.000 0.219 238 G C 1.001 175.894 174.900 -0.013 0.000 1.127 238 G CA 0.921 46.017 45.100 -0.008 0.000 0.766 238 G HN 0.708 nan 8.290 nan 0.000 0.552 239 S N 0.079 115.772 115.700 -0.012 0.000 2.593 239 S HA 0.079 4.549 4.470 0.000 0.000 0.217 239 S C 0.955 175.542 174.600 -0.021 0.000 0.966 239 S CA -0.388 57.803 58.200 -0.015 0.000 0.914 239 S CB -0.071 63.123 63.200 -0.010 0.000 0.776 239 S HN 0.229 nan 8.310 nan 0.000 0.523 240 N N 2.438 121.124 118.700 -0.024 0.000 2.406 240 N HA 0.114 4.854 4.740 0.000 0.000 0.269 240 N C 0.772 176.248 175.510 -0.057 0.000 1.210 240 N CA -0.135 52.895 53.050 -0.033 0.000 0.966 240 N CB 0.003 38.476 38.487 -0.024 0.000 1.293 240 N HN 0.361 nan 8.380 nan 0.000 0.491 241 L N 2.834 124.019 121.223 -0.064 0.000 2.042 241 L HA -0.234 4.106 4.340 0.000 0.000 0.210 241 L C 2.271 179.042 176.870 -0.166 0.000 1.076 241 L CA 1.600 56.385 54.840 -0.092 0.000 0.749 241 L CB -0.161 41.856 42.059 -0.070 0.000 0.893 241 L HN 0.701 nan 8.230 nan 0.000 0.432 242 Q N -0.284 119.409 119.800 -0.179 0.000 2.045 242 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 242 Q C 2.100 177.861 176.000 -0.397 0.000 0.991 242 Q CA 2.389 57.995 55.803 -0.329 0.000 0.851 242 Q CB -0.186 28.433 28.738 -0.199 0.000 0.911 242 Q HN 0.585 nan 8.270 nan 0.000 0.418 243 A N 0.639 123.364 122.820 -0.159 0.000 1.902 243 A HA -0.205 4.115 4.320 0.000 0.000 0.217 243 A C 2.134 179.661 177.584 -0.095 0.000 1.181 243 A CA 1.668 53.671 52.037 -0.056 0.000 0.623 243 A CB -0.584 18.411 19.000 -0.007 0.000 0.818 243 A HN 0.337 nan 8.150 nan 0.000 0.443 244 R N 0.108 120.534 120.500 -0.124 0.000 2.105 244 R HA -0.093 4.247 4.340 0.000 0.000 0.239 244 R C 2.069 178.242 176.300 -0.212 0.000 1.135 244 R CA 1.801 57.829 56.100 -0.120 0.000 0.967 244 R CB -0.464 29.781 30.300 -0.091 0.000 0.861 244 R HN 0.755 nan 8.270 nan 0.000 0.442 245 E N -1.291 118.702 120.200 -0.345 0.000 2.017 245 E HA -0.216 4.134 4.350 0.000 0.000 0.193 245 E C 1.761 177.878 176.600 -0.805 0.000 0.997 245 E CA 1.451 57.478 56.400 -0.623 0.000 0.804 245 E CB -0.244 29.066 29.700 -0.651 0.000 0.757 245 E HN 0.335 nan 8.360 nan 0.000 0.448 246 Y N -0.120 119.935 120.300 -0.408 0.000 2.274 246 Y HA -0.142 4.409 4.550 0.000 0.000 0.290 246 Y C 2.240 178.046 175.900 -0.156 0.000 1.145 246 Y CA 0.688 58.651 58.100 -0.228 0.000 1.203 246 Y CB -0.339 38.089 38.460 -0.055 0.000 0.984 246 Y HN 0.093 nan 8.280 nan 0.000 0.533 247 M N -0.687 118.916 119.600 0.006 0.000 2.159 247 M HA -0.108 4.372 4.480 0.000 0.000 0.263 247 M C 2.359 178.653 176.300 -0.011 0.000 1.063 247 M CA 1.446 56.750 55.300 0.006 0.000 1.110 247 M CB -1.437 31.162 32.600 -0.002 0.000 1.374 247 M HN 0.258 nan 8.290 nan 0.000 0.411 248 A N -0.955 121.805 122.820 -0.100 0.000 1.897 248 A HA -0.142 4.178 4.320 0.000 0.000 0.215 248 A C 1.854 179.459 177.584 0.035 0.000 1.181 248 A CA 1.062 53.069 52.037 -0.051 0.000 0.620 248 A CB -0.816 18.126 19.000 -0.096 0.000 0.821 248 A HN 0.409 nan 8.150 nan 0.000 0.443 249 Y N 0.076 120.371 120.300 -0.008 0.000 2.242 249 Y HA -0.025 4.525 4.550 0.000 0.000 0.291 249 Y C 2.892 178.747 175.900 -0.075 0.000 1.137 249 Y CA 0.132 58.159 58.100 -0.121 0.000 1.181 249 Y CB -1.298 37.104 38.460 -0.096 0.000 0.989 249 Y HN 0.320 nan 8.280 nan 0.000 0.527 250 A N -0.678 122.220 122.820 0.130 0.000 1.858 250 A HA -0.201 4.119 4.320 0.000 0.000 0.216 250 A C 2.599 180.238 177.584 0.092 0.000 1.190 250 A CA 2.013 54.099 52.037 0.082 0.000 0.617 250 A CB -1.234 17.805 19.000 0.064 0.000 0.827 250 A HN 0.374 nan 8.150 nan 0.000 0.443 251 S N -0.833 114.928 115.700 0.102 0.000 2.400 251 S HA -0.156 4.314 4.470 0.000 0.000 0.232 251 S C 1.918 176.607 174.600 0.148 0.000 1.025 251 S CA 1.586 59.873 58.200 0.145 0.000 0.993 251 S CB -0.483 62.799 63.200 0.136 0.000 0.808 251 S HN 0.482 nan 8.310 nan 0.000 0.478 252 L N 1.277 122.556 121.223 0.094 0.000 2.027 252 L HA 0.135 4.475 4.340 0.000 0.000 0.206 252 L C 2.084 178.971 176.870 0.027 0.000 1.074 252 L CA 1.691 56.561 54.840 0.050 0.000 0.745 252 L CB -0.656 41.400 42.059 -0.004 0.000 0.898 252 L HN 0.374 nan 8.230 nan 0.000 0.433 253 L N -0.640 120.598 121.223 0.026 0.000 2.056 253 L HA -0.105 4.235 4.340 0.000 0.000 0.207 253 L C 2.695 179.605 176.870 0.067 0.000 1.078 253 L CA 1.094 55.947 54.840 0.021 0.000 0.749 253 L CB -0.967 41.095 42.059 0.004 0.000 0.901 253 L HN 0.339 nan 8.230 nan 0.000 0.433 254 A N 0.454 123.348 122.820 0.124 0.000 1.908 254 A HA -0.175 4.145 4.320 0.000 0.000 0.218 254 A C 2.402 180.163 177.584 0.295 0.000 1.181 254 A CA 1.917 54.088 52.037 0.223 0.000 0.627 254 A CB -1.364 17.808 19.000 0.287 0.000 0.818 254 A HN 0.453 nan 8.150 nan 0.000 0.445 255 G N -0.495 108.429 108.800 0.208 0.000 2.459 255 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 255 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 255 G C 1.646 176.374 174.900 -0.286 0.000 1.183 255 G CA 1.296 46.370 45.100 -0.044 0.000 0.776 255 G HN 0.488 nan 8.290 nan 0.000 0.552 256 M N 0.876 120.389 119.600 -0.145 0.000 2.149 256 M HA -0.034 4.446 4.480 0.000 0.000 0.261 256 M C 2.961 179.155 176.300 -0.176 0.000 1.064 256 M CA 1.383 56.569 55.300 -0.190 0.000 1.102 256 M CB -0.289 32.280 32.600 -0.052 0.000 1.369 256 M HN 0.335 nan 8.290 nan 0.000 0.408 257 A N 1.012 123.814 122.820 -0.031 0.000 1.825 257 A HA -0.164 4.156 4.320 0.000 0.000 0.214 257 A C 1.991 179.585 177.584 0.016 0.000 1.206 257 A CA 1.687 53.751 52.037 0.045 0.000 0.609 257 A CB -1.210 17.860 19.000 0.116 0.000 0.851 257 A HN 0.618 nan 8.150 nan 0.000 0.445 258 F N 1.080 121.025 119.950 -0.008 0.000 2.171 258 F HA -0.179 4.348 4.527 0.000 0.000 0.300 258 F C 1.798 177.587 175.800 -0.017 0.000 1.090 258 F CA 1.685 59.672 58.000 -0.021 0.000 1.293 258 F CB -0.690 38.270 39.000 -0.066 0.000 1.013 258 F HN 0.335 nan 8.300 nan 0.000 0.486 259 N N 0.851 119.013 118.700 -0.896 0.000 2.258 259 N HA -0.244 4.496 4.740 0.000 0.000 0.187 259 N C 0.710 176.074 175.510 -0.245 0.000 1.012 259 N CA 1.723 54.411 53.050 -0.604 0.000 0.870 259 N CB -0.313 37.789 38.487 -0.641 0.000 0.977 259 N HN 0.608 nan 8.380 nan 0.000 0.434 260 N N -1.077 117.506 118.700 -0.195 0.000 2.273 260 N HA 0.178 4.918 4.740 0.000 0.000 0.192 260 N C 0.875 176.409 175.510 0.042 0.000 1.132 260 N CA 0.171 53.168 53.050 -0.089 0.000 0.887 260 N CB 0.569 38.948 38.487 -0.180 0.000 1.048 260 N HN 0.114 nan 8.380 nan 0.000 0.490 261 A N 0.264 123.121 122.820 0.061 0.000 2.382 261 A HA 0.257 4.577 4.320 0.000 0.000 0.228 261 A C 0.041 177.704 177.584 0.131 0.000 1.217 261 A CA -0.243 51.849 52.037 0.092 0.000 0.923 261 A CB 0.100 19.141 19.000 0.068 0.000 0.979 261 A HN 0.151 nan 8.150 nan 0.000 0.515 262 N N -1.730 117.075 118.700 0.174 0.000 6.799 262 N HA -0.169 4.571 4.740 0.000 0.000 0.418 262 N C -0.280 175.337 175.510 0.179 0.000 0.942 262 N CA 1.327 54.504 53.050 0.213 0.000 1.476 262 N CB -0.755 37.844 38.487 0.186 0.000 0.802 262 N HN 0.266 nan 8.380 nan 0.000 0.350 263 L N -0.853 120.443 121.223 0.121 0.000 2.808 263 L HA 0.835 5.175 4.340 0.000 0.000 0.222 263 L C 1.534 178.456 176.870 0.088 0.000 2.023 263 L CA 0.170 55.049 54.840 0.064 0.000 2.647 263 L CB 0.411 42.411 42.059 -0.098 0.000 2.689 263 L HN 0.885 nan 8.230 nan 0.000 0.616 264 G N -2.585 106.286 108.800 0.119 0.000 2.588 264 G HA2 0.162 4.123 3.960 0.000 0.000 0.281 264 G HA3 0.162 4.123 3.960 0.000 0.000 0.281 264 G C -0.740 174.318 174.900 0.264 0.000 1.223 264 G CA -0.325 44.863 45.100 0.147 0.000 0.871 264 G HN 0.145 nan 8.290 nan 0.000 0.492 265 Y N 0.362 120.685 120.300 0.038 0.000 2.352 265 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 265 Y C 3.083 178.935 175.900 -0.080 0.000 1.136 265 Y CA 0.916 59.003 58.100 -0.021 0.000 1.227 265 Y CB -0.802 37.633 38.460 -0.043 0.000 0.991 265 Y HN 0.111 nan 8.280 nan 0.000 0.545 266 V N -0.549 119.426 119.914 0.101 0.000 2.233 266 V HA -0.340 3.780 4.120 0.000 0.000 0.247 266 V C 2.073 178.071 176.094 -0.160 0.000 1.050 266 V CA 2.412 64.679 62.300 -0.054 0.000 1.010 266 V CB -0.879 30.908 31.823 -0.060 0.000 0.637 266 V HN 0.306 nan 8.190 nan 0.000 0.444 267 H N 0.116 119.095 119.070 -0.152 0.000 2.387 267 H HA -0.014 4.542 4.556 0.000 0.000 0.299 267 H C 2.252 177.300 175.328 -0.466 0.000 1.090 267 H CA 1.649 57.497 56.048 -0.334 0.000 1.332 267 H CB -0.403 29.223 29.762 -0.227 0.000 1.386 267 H HN 0.437 nan 8.280 nan 0.000 0.516 268 A N 0.215 122.994 122.820 -0.069 0.000 1.972 268 A HA -0.192 4.129 4.320 0.000 0.000 0.219 268 A C 2.189 179.741 177.584 -0.054 0.000 1.169 268 A CA 1.772 53.791 52.037 -0.031 0.000 0.635 268 A CB -0.433 18.571 19.000 0.006 0.000 0.810 268 A HN 0.356 nan 8.150 nan 0.000 0.446 269 M N -1.125 118.407 119.600 -0.112 0.000 2.357 269 M HA 0.079 4.559 4.480 0.000 0.000 0.266 269 M C 2.456 178.799 176.300 0.072 0.000 1.095 269 M CA 0.976 56.248 55.300 -0.046 0.000 1.156 269 M CB -0.173 32.198 32.600 -0.382 0.000 1.365 269 M HN 0.394 nan 8.290 nan 0.000 0.447 270 A N -0.064 122.700 122.820 -0.094 0.000 1.972 270 A HA -0.181 4.139 4.320 0.000 0.000 0.219 270 A C 1.643 179.279 177.584 0.086 0.000 1.169 270 A CA 1.560 53.543 52.037 -0.091 0.000 0.635 270 A CB -1.267 17.510 19.000 -0.373 0.000 0.810 270 A HN 0.580 nan 8.150 nan 0.000 0.446 271 H N -1.040 118.106 119.070 0.127 0.000 2.457 271 H HA -0.086 4.470 4.556 0.000 0.000 0.294 271 H C 2.169 177.571 175.328 0.123 0.000 1.064 271 H CA 0.877 57.018 56.048 0.155 0.000 1.330 271 H CB 0.216 30.068 29.762 0.150 0.000 1.395 271 H HN 0.442 nan 8.280 nan 0.000 0.541 272 Q N 0.755 120.697 119.800 0.237 0.000 2.049 272 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 272 Q C 2.561 178.658 176.000 0.161 0.000 0.971 272 Q CA 0.682 56.590 55.803 0.174 0.000 0.833 272 Q CB -0.436 28.410 28.738 0.181 0.000 0.896 272 Q HN 0.493 nan 8.270 nan 0.000 0.434 273 L N 0.133 121.502 121.223 0.243 0.000 2.013 273 L HA -0.172 4.168 4.340 0.000 0.000 0.212 273 L C 2.313 179.331 176.870 0.247 0.000 1.073 273 L CA 1.508 56.529 54.840 0.303 0.000 0.753 273 L CB -0.966 41.270 42.059 0.295 0.000 0.890 273 L HN 0.319 nan 8.230 nan 0.000 0.432 274 G N -0.765 108.159 108.800 0.205 0.000 2.422 274 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 274 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 274 G C 1.536 176.513 174.900 0.128 0.000 1.140 274 G CA 0.691 45.902 45.100 0.185 0.000 0.775 274 G HN 0.500 nan 8.290 nan 0.000 0.545 275 G N 0.696 109.561 108.800 0.108 0.000 2.394 275 G HA2 -0.062 3.898 3.960 0.000 0.000 0.214 275 G HA3 -0.062 3.898 3.960 0.000 0.000 0.214 275 G C 1.715 176.603 174.900 -0.020 0.000 1.176 275 G CA 0.549 45.683 45.100 0.057 0.000 0.786 275 G HN 0.393 nan 8.290 nan 0.000 0.533 276 L N -1.387 119.754 121.223 -0.137 0.000 2.249 276 L HA 0.173 4.513 4.340 0.000 0.000 0.207 276 L C 1.853 178.478 176.870 -0.408 0.000 1.090 276 L CA 0.652 55.267 54.840 -0.375 0.000 0.802 276 L CB 0.031 41.675 42.059 -0.693 0.000 0.947 276 L HN 0.228 nan 8.230 nan 0.000 0.453 277 Y N -0.750 119.585 120.300 0.058 0.000 2.481 277 Y HA 0.069 4.619 4.550 0.000 0.000 0.247 277 Y C 0.528 176.457 175.900 0.048 0.000 1.151 277 Y CA -0.962 57.166 58.100 0.046 0.000 1.238 277 Y CB -0.506 37.984 38.460 0.050 0.000 1.179 277 Y HN 0.339 nan 8.280 nan 0.000 0.524 278 D N -1.429 119.060 120.400 0.148 0.000 2.845 278 D HA -0.331 4.309 4.640 0.000 0.000 0.229 278 D C 0.219 176.599 176.300 0.132 0.000 1.170 278 D CA 0.647 54.719 54.000 0.119 0.000 0.717 278 D CB -1.637 39.212 40.800 0.082 0.000 1.073 278 D HN 0.432 nan 8.370 nan 0.000 0.424 279 M N -0.360 119.342 119.600 0.169 0.000 2.251 279 M HA 0.163 4.643 4.480 0.000 0.000 0.343 279 M C -1.863 174.506 176.300 0.115 0.000 1.245 279 M CA -0.990 54.390 55.300 0.134 0.000 1.061 279 M CB 0.538 33.229 32.600 0.150 0.000 1.723 279 M HN -0.145 nan 8.290 nan 0.000 0.449 280 P HA -0.062 nan 4.420 nan 0.000 0.262 280 P C -0.308 177.056 177.300 0.106 0.000 1.182 280 P CA 0.468 63.624 63.100 0.095 0.000 0.761 280 P CB 0.346 32.083 31.700 0.062 0.000 0.795 281 H N 3.194 122.299 119.070 0.057 0.000 2.390 281 H HA -0.161 4.395 4.556 0.000 0.000 0.298 281 H C 2.045 177.369 175.328 -0.005 0.000 1.106 281 H CA 2.546 58.627 56.048 0.055 0.000 1.297 281 H CB -0.481 29.340 29.762 0.099 0.000 1.375 281 H HN 0.547 nan 8.280 nan 0.000 0.509 282 G N -0.127 108.697 108.800 0.039 0.000 2.418 282 G HA2 -0.238 3.723 3.960 0.000 0.000 0.217 282 G HA3 -0.238 3.723 3.960 0.000 0.000 0.217 282 G C 1.824 176.662 174.900 -0.102 0.000 1.158 282 G CA 1.394 46.468 45.100 -0.043 0.000 0.771 282 G HN 0.530 nan 8.290 nan 0.000 0.545 283 V N -0.948 118.932 119.914 -0.057 0.000 2.719 283 V HA 0.328 4.448 4.120 0.000 0.000 0.252 283 V C 2.766 178.817 176.094 -0.072 0.000 1.065 283 V CA 1.584 63.852 62.300 -0.053 0.000 1.086 283 V CB -0.416 31.395 31.823 -0.020 0.000 0.700 283 V HN 0.391 nan 8.190 nan 0.000 0.467 284 A N 1.447 124.211 122.820 -0.092 0.000 1.845 284 A HA -0.229 4.091 4.320 0.000 0.000 0.215 284 A C 2.010 179.484 177.584 -0.184 0.000 1.195 284 A CA 2.363 54.341 52.037 -0.098 0.000 0.616 284 A CB -1.219 17.730 19.000 -0.085 0.000 0.832 284 A HN 0.670 nan 8.150 nan 0.000 0.443 285 N N 0.072 118.564 118.700 -0.346 0.000 2.061 285 N HA -0.132 4.608 4.740 0.000 0.000 0.193 285 N C 1.963 177.343 175.510 -0.217 0.000 1.030 285 N CA 1.505 54.328 53.050 -0.379 0.000 0.856 285 N CB -0.306 37.847 38.487 -0.557 0.000 1.023 285 N HN 0.507 nan 8.380 nan 0.000 0.424 286 A N 0.545 123.262 122.820 -0.172 0.000 1.873 286 A HA -0.168 4.152 4.320 0.000 0.000 0.218 286 A C 2.368 179.904 177.584 -0.080 0.000 1.193 286 A CA 1.745 53.715 52.037 -0.112 0.000 0.629 286 A CB -1.135 17.812 19.000 -0.089 0.000 0.826 286 A HN 0.240 nan 8.150 nan 0.000 0.447 287 V N -0.779 119.098 119.914 -0.062 0.000 2.515 287 V HA -0.127 3.993 4.120 0.000 0.000 0.250 287 V C 2.218 178.336 176.094 0.040 0.000 1.058 287 V CA 1.952 64.240 62.300 -0.020 0.000 1.064 287 V CB -0.412 31.403 31.823 -0.013 0.000 0.675 287 V HN 0.415 nan 8.190 nan 0.000 0.461 288 L N -0.587 120.632 121.223 -0.007 0.000 2.179 288 L HA 0.015 4.355 4.340 0.000 0.000 0.208 288 L C 2.233 179.105 176.870 0.002 0.000 1.096 288 L CA 1.515 56.354 54.840 -0.002 0.000 0.779 288 L CB -1.117 40.874 42.059 -0.112 0.000 0.922 288 L HN 0.298 nan 8.230 nan 0.000 0.443 289 L N 0.295 121.489 121.223 -0.048 0.000 2.010 289 L HA -0.260 4.081 4.340 0.000 0.000 0.219 289 L C -0.261 176.587 176.870 -0.036 0.000 1.077 289 L CA 2.175 56.988 54.840 -0.046 0.000 0.773 289 L CB -1.276 40.746 42.059 -0.061 0.000 0.892 289 L HN 0.256 nan 8.230 nan 0.000 0.436 290 P HA -0.095 nan 4.420 nan 0.000 0.217 290 P C 0.989 178.175 177.300 -0.191 0.000 1.151 290 P CA 1.442 64.435 63.100 -0.177 0.000 0.828 290 P CB -0.097 31.411 31.700 -0.319 0.000 0.788 291 H N -1.188 117.863 119.070 -0.031 0.000 2.357 291 H HA -0.052 4.504 4.556 0.000 0.000 0.301 291 H C 1.788 177.107 175.328 -0.015 0.000 1.082 291 H CA 1.015 57.042 56.048 -0.035 0.000 1.342 291 H CB -0.813 28.910 29.762 -0.065 0.000 1.389 291 H HN -0.120 nan 8.280 nan 0.000 0.511 292 V N 0.641 120.605 119.914 0.084 0.000 2.453 292 V HA -0.188 3.932 4.120 0.000 0.000 0.247 292 V C 2.543 178.729 176.094 0.155 0.000 1.048 292 V CA 1.399 63.755 62.300 0.094 0.000 1.049 292 V CB -0.830 31.020 31.823 0.045 0.000 0.672 292 V HN 0.560 nan 8.190 nan 0.000 0.457 293 A N 0.478 123.368 122.820 0.117 0.000 1.902 293 A HA -0.254 4.066 4.320 0.000 0.000 0.217 293 A C 2.394 179.920 177.584 -0.098 0.000 1.181 293 A CA 2.086 54.222 52.037 0.165 0.000 0.623 293 A CB -0.547 18.600 19.000 0.245 0.000 0.818 293 A HN 0.504 nan 8.150 nan 0.000 0.443 294 R N -1.867 118.579 120.500 -0.089 0.000 2.083 294 R HA -0.217 4.123 4.340 0.000 0.000 0.237 294 R C 2.086 178.323 176.300 -0.104 0.000 1.137 294 R CA 2.058 58.067 56.100 -0.152 0.000 0.951 294 R CB -0.632 29.629 30.300 -0.065 0.000 0.851 294 R HN 0.578 nan 8.270 nan 0.000 0.434 295 Y N 1.459 121.701 120.300 -0.097 0.000 2.151 295 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 295 Y C 1.457 177.301 175.900 -0.093 0.000 1.166 295 Y CA 2.088 60.148 58.100 -0.067 0.000 1.163 295 Y CB -0.198 38.253 38.460 -0.014 0.000 0.974 295 Y HN 0.193 nan 8.280 nan 0.000 0.511 296 N N 0.472 119.138 118.700 -0.057 0.000 2.467 296 N HA -0.080 4.660 4.740 0.000 0.000 0.184 296 N C 1.820 177.232 175.510 -0.164 0.000 1.106 296 N CA 0.663 53.663 53.050 -0.084 0.000 0.892 296 N CB -0.362 38.226 38.487 0.167 0.000 0.969 296 N HN 0.473 nan 8.380 nan 0.000 0.454 297 L N 1.283 122.210 121.223 -0.494 0.000 1.971 297 L HA -0.183 4.157 4.340 0.000 0.000 0.215 297 L C 1.951 178.663 176.870 -0.263 0.000 1.072 297 L CA 1.451 55.856 54.840 -0.725 0.000 0.758 297 L CB -0.343 41.324 42.059 -0.653 0.000 0.889 297 L HN 0.174 nan 8.230 nan 0.000 0.433 298 I N -2.744 117.690 120.570 -0.227 0.000 2.850 298 I HA -0.139 4.031 4.170 0.000 0.000 0.266 298 I C 2.240 178.293 176.117 -0.106 0.000 1.257 298 I CA 1.232 62.442 61.300 -0.150 0.000 1.465 298 I CB -0.688 37.214 38.000 -0.163 0.000 1.091 298 I HN 0.183 nan 8.210 nan 0.000 0.467 299 A N 1.139 123.903 122.820 -0.094 0.000 1.968 299 A HA -0.038 4.282 4.320 0.000 0.000 0.217 299 A C 1.325 178.900 177.584 -0.014 0.000 1.169 299 A CA 1.239 53.239 52.037 -0.063 0.000 0.638 299 A CB -0.251 18.708 19.000 -0.070 0.000 0.812 299 A HN 0.569 nan 8.150 nan 0.000 0.446 300 N N -1.603 117.135 118.700 0.063 0.000 2.785 300 N HA 0.202 4.942 4.740 0.000 0.000 0.224 300 N C -2.744 172.873 175.510 0.178 0.000 1.448 300 N CA -1.034 52.058 53.050 0.070 0.000 0.748 300 N CB 0.899 39.384 38.487 -0.003 0.000 1.385 300 N HN -0.146 nan 8.380 nan 0.000 0.538 301 P HA -0.102 nan 4.420 nan 0.000 0.216 301 P C 0.736 178.116 177.300 0.133 0.000 1.150 301 P CA 1.343 64.508 63.100 0.108 0.000 0.843 301 P CB 0.620 32.334 31.700 0.024 0.000 0.787 302 E N -0.311 119.933 120.200 0.074 0.000 2.110 302 E HA -0.144 4.206 4.350 0.000 0.000 0.193 302 E C 1.835 178.471 176.600 0.059 0.000 0.988 302 E CA 1.175 57.606 56.400 0.051 0.000 0.804 302 E CB -0.601 29.108 29.700 0.015 0.000 0.745 302 E HN 0.269 nan 8.360 nan 0.000 0.458 303 K N -0.614 119.793 120.400 0.012 0.000 2.296 303 K HA -0.006 4.314 4.320 0.000 0.000 0.200 303 K C 1.624 178.223 176.600 -0.002 0.000 1.048 303 K CA 0.564 56.817 56.287 -0.057 0.000 0.966 303 K CB -0.058 32.193 32.500 -0.416 0.000 0.754 303 K HN 0.132 nan 8.250 nan 0.000 0.466 304 F N 0.907 120.884 119.950 0.045 0.000 2.259 304 F HA -0.085 4.442 4.527 0.000 0.000 0.298 304 F C 2.425 178.252 175.800 0.045 0.000 1.088 304 F CA 0.855 58.885 58.000 0.050 0.000 1.358 304 F CB -0.282 38.724 39.000 0.010 0.000 1.040 304 F HN -0.004 nan 8.300 nan 0.000 0.505 305 A N 0.132 123.072 122.820 0.199 0.000 1.883 305 A HA -0.211 4.109 4.320 0.000 0.000 0.217 305 A C 1.999 179.635 177.584 0.087 0.000 1.186 305 A CA 2.082 54.188 52.037 0.115 0.000 0.624 305 A CB -0.851 18.197 19.000 0.080 0.000 0.822 305 A HN 0.262 nan 8.150 nan 0.000 0.444 306 D N 0.078 120.537 120.400 0.098 0.000 2.133 306 D HA -0.174 4.466 4.640 0.000 0.000 0.195 306 D C 1.824 178.140 176.300 0.027 0.000 0.997 306 D CA 1.482 55.530 54.000 0.080 0.000 0.840 306 D CB -0.387 40.524 40.800 0.185 0.000 0.947 306 D HN 0.553 nan 8.370 nan 0.000 0.452 307 I N 1.137 121.735 120.570 0.046 0.000 2.226 307 I HA -0.247 3.923 4.170 0.000 0.000 0.245 307 I C 2.540 178.665 176.117 0.013 0.000 1.100 307 I CA 0.926 62.222 61.300 -0.007 0.000 1.374 307 I CB -0.196 37.801 38.000 -0.005 0.000 1.057 307 I HN -0.079 nan 8.210 nan 0.000 0.413 308 A N 0.383 123.234 122.820 0.052 0.000 1.892 308 A HA -0.310 4.010 4.320 0.000 0.000 0.218 308 A C 2.295 179.886 177.584 0.011 0.000 1.188 308 A CA 2.287 54.347 52.037 0.038 0.000 0.631 308 A CB -0.715 18.315 19.000 0.050 0.000 0.822 308 A HN 0.496 nan 8.150 nan 0.000 0.447 309 E N -0.937 119.267 120.200 0.007 0.000 2.072 309 E HA -0.150 4.200 4.350 0.000 0.000 0.191 309 E C 1.802 178.385 176.600 -0.029 0.000 0.985 309 E CA 0.862 57.257 56.400 -0.008 0.000 0.801 309 E CB -0.129 29.568 29.700 -0.005 0.000 0.750 309 E HN 0.345 nan 8.360 nan 0.000 0.452 310 L N 0.363 121.557 121.223 -0.048 0.000 2.127 310 L HA -0.125 4.215 4.340 0.000 0.000 0.211 310 L C 2.040 178.875 176.870 -0.059 0.000 1.089 310 L CA 1.662 56.457 54.840 -0.076 0.000 0.757 310 L CB -0.490 41.492 42.059 -0.128 0.000 0.899 310 L HN 0.345 nan 8.230 nan 0.000 0.434 311 M N -1.730 117.846 119.600 -0.040 0.000 2.505 311 M HA 0.197 4.677 4.480 0.000 0.000 0.230 311 M C 1.214 177.501 176.300 -0.022 0.000 1.153 311 M CA 0.629 55.911 55.300 -0.030 0.000 0.997 311 M CB 0.031 32.620 32.600 -0.019 0.000 1.606 311 M HN 0.383 nan 8.290 nan 0.000 0.481 312 G N 0.251 109.037 108.800 -0.023 0.000 2.157 312 G HA2 -0.167 3.793 3.960 0.000 0.000 0.239 312 G HA3 -0.167 3.793 3.960 0.000 0.000 0.239 312 G C -0.164 174.729 174.900 -0.010 0.000 0.982 312 G CA -0.348 44.742 45.100 -0.018 0.000 0.650 312 G HN 0.432 nan 8.290 nan 0.000 0.527 313 E N 0.460 120.656 120.200 -0.006 0.000 2.383 313 E HA 0.216 4.566 4.350 0.000 0.000 0.264 313 E C 0.180 176.780 176.600 -0.001 0.000 1.050 313 E CA -0.568 55.831 56.400 -0.001 0.000 0.896 313 E CB 0.693 30.395 29.700 0.005 0.000 0.982 313 E HN 0.249 nan 8.360 nan 0.000 0.424 314 N N 2.538 121.238 118.700 -0.000 0.000 2.422 314 N HA 0.055 4.795 4.740 0.000 0.000 0.264 314 N C -0.073 175.439 175.510 0.003 0.000 1.063 314 N CA -0.150 52.900 53.050 0.000 0.000 0.959 314 N CB 0.384 38.871 38.487 -0.001 0.000 1.087 314 N HN 0.290 nan 8.380 nan 0.000 0.483 315 I N 2.523 123.095 120.570 0.004 0.000 4.154 315 I HA 0.026 4.196 4.170 0.000 0.000 0.334 315 I C 1.635 177.755 176.117 0.006 0.000 1.371 315 I CA 0.226 61.531 61.300 0.008 0.000 1.110 315 I CB -0.987 37.020 38.000 0.012 0.000 1.085 315 I HN 0.456 nan 8.210 nan 0.000 0.398 316 T N 1.325 115.881 114.554 0.003 0.000 2.570 316 T HA -0.193 4.157 4.350 0.000 0.000 0.266 316 T C 1.713 176.414 174.700 0.002 0.000 1.071 316 T CA 2.158 64.259 62.100 0.002 0.000 1.172 316 T CB -0.439 68.430 68.868 0.001 0.000 0.864 316 T HN 0.486 nan 8.240 nan 0.000 0.421 317 G N 0.422 109.223 108.800 0.002 0.000 2.985 317 G HA2 0.376 4.336 3.960 0.000 0.000 0.209 317 G HA3 0.376 4.336 3.960 0.000 0.000 0.209 317 G C 0.276 175.178 174.900 0.002 0.000 1.165 317 G CA -0.160 44.940 45.100 0.001 0.000 0.776 317 G HN 0.370 nan 8.290 nan 0.000 0.541 318 L N 1.619 122.844 121.223 0.003 0.000 2.357 318 L HA 0.384 4.725 4.340 0.000 0.000 0.273 318 L C 0.949 177.822 176.870 0.004 0.000 1.080 318 L CA -0.840 54.002 54.840 0.004 0.000 0.803 318 L CB 1.663 43.725 42.059 0.005 0.000 1.174 318 L HN 0.122 nan 8.230 nan 0.000 0.443 319 S N -0.048 115.653 115.700 0.002 0.000 2.589 319 S HA 0.061 4.532 4.470 0.000 0.000 0.265 319 S C 1.074 175.677 174.600 0.006 0.000 1.342 319 S CA -0.373 57.828 58.200 0.002 0.000 1.005 319 S CB 1.035 64.234 63.200 -0.002 0.000 0.909 319 S HN 0.671 nan 8.310 nan 0.000 0.555 320 T N 1.778 116.337 114.554 0.008 0.000 2.759 320 T HA -0.101 4.249 4.350 0.000 0.000 0.269 320 T C 1.673 176.381 174.700 0.014 0.000 1.042 320 T CA 1.739 63.849 62.100 0.016 0.000 1.140 320 T CB -0.619 68.258 68.868 0.016 0.000 0.864 320 T HN 0.515 nan 8.240 nan 0.000 0.455 321 L N 0.682 121.905 121.223 -0.000 0.000 2.027 321 L HA -0.075 4.265 4.340 0.000 0.000 0.206 321 L C 2.580 179.442 176.870 -0.014 0.000 1.074 321 L CA 1.176 56.007 54.840 -0.014 0.000 0.745 321 L CB -0.524 41.520 42.059 -0.024 0.000 0.898 321 L HN 0.093 nan 8.230 nan 0.000 0.433 322 D N 0.148 120.544 120.400 -0.008 0.000 2.144 322 D HA -0.159 4.481 4.640 0.000 0.000 0.199 322 D C 2.198 178.500 176.300 0.003 0.000 0.984 322 D CA 1.487 55.484 54.000 -0.006 0.000 0.834 322 D CB 0.012 40.810 40.800 -0.004 0.000 0.955 322 D HN 0.320 nan 8.370 nan 0.000 0.465 323 A N 0.795 123.622 122.820 0.013 0.000 1.930 323 A HA 0.016 4.336 4.320 0.000 0.000 0.217 323 A C 2.298 179.909 177.584 0.045 0.000 1.175 323 A CA 1.910 53.963 52.037 0.026 0.000 0.627 323 A CB -0.589 18.429 19.000 0.030 0.000 0.815 323 A HN 0.222 nan 8.150 nan 0.000 0.443 324 A N -0.508 122.341 122.820 0.048 0.000 1.902 324 A HA -0.159 4.161 4.320 0.000 0.000 0.217 324 A C 1.953 179.546 177.584 0.016 0.000 1.181 324 A CA 1.706 53.787 52.037 0.073 0.000 0.623 324 A CB -0.455 18.568 19.000 0.038 0.000 0.818 324 A HN 0.423 nan 8.150 nan 0.000 0.443 325 E N 0.316 120.504 120.200 -0.020 0.000 2.097 325 E HA -0.208 4.143 4.350 0.000 0.000 0.196 325 E C 1.928 178.522 176.600 -0.010 0.000 1.000 325 E CA 1.353 57.732 56.400 -0.035 0.000 0.804 325 E CB -0.276 29.406 29.700 -0.030 0.000 0.740 325 E HN 0.636 nan 8.360 nan 0.000 0.454 326 K N -0.039 120.367 120.400 0.010 0.000 2.147 326 K HA -0.094 4.226 4.320 0.000 0.000 0.205 326 K C 2.081 178.699 176.600 0.029 0.000 1.049 326 K CA 0.966 57.262 56.287 0.015 0.000 0.936 326 K CB -0.092 32.418 32.500 0.017 0.000 0.722 326 K HN 0.049 nan 8.250 nan 0.000 0.446 327 A N 1.684 124.543 122.820 0.066 0.000 1.902 327 A HA -0.158 4.162 4.320 0.000 0.000 0.217 327 A C 2.012 179.645 177.584 0.081 0.000 1.181 327 A CA 1.181 53.281 52.037 0.105 0.000 0.623 327 A CB -0.385 18.753 19.000 0.230 0.000 0.818 327 A HN 0.092 nan 8.150 nan 0.000 0.443 328 I N 0.150 120.747 120.570 0.044 0.000 2.142 328 I HA -0.241 3.929 4.170 0.000 0.000 0.240 328 I C 2.940 179.039 176.117 -0.030 0.000 1.078 328 I CA 1.564 62.857 61.300 -0.011 0.000 1.343 328 I CB -1.834 36.123 38.000 -0.071 0.000 1.046 328 I HN 0.345 nan 8.210 nan 0.000 0.405 329 A N 1.008 123.814 122.820 -0.025 0.000 1.940 329 A HA -0.107 4.213 4.320 0.000 0.000 0.219 329 A C 2.585 180.157 177.584 -0.020 0.000 1.176 329 A CA 2.134 54.155 52.037 -0.027 0.000 0.631 329 A CB -0.781 18.208 19.000 -0.018 0.000 0.814 329 A HN 0.446 nan 8.150 nan 0.000 0.446 330 A N -0.012 122.804 122.820 -0.007 0.000 1.873 330 A HA -0.069 4.251 4.320 0.000 0.000 0.215 330 A C 2.127 179.703 177.584 -0.013 0.000 1.186 330 A CA 1.483 53.517 52.037 -0.006 0.000 0.616 330 A CB -0.614 18.389 19.000 0.005 0.000 0.823 330 A HN 0.485 nan 8.150 nan 0.000 0.442 331 I N -0.436 120.129 120.570 -0.009 0.000 2.163 331 I HA -0.250 3.920 4.170 0.000 0.000 0.243 331 I C 2.874 178.964 176.117 -0.044 0.000 1.085 331 I CA 1.963 63.250 61.300 -0.021 0.000 1.347 331 I CB -0.435 37.560 38.000 -0.008 0.000 1.044 331 I HN 0.502 nan 8.210 nan 0.000 0.408 332 T N 0.077 114.594 114.554 -0.061 0.000 2.867 332 T HA -0.192 4.158 4.350 0.000 0.000 0.268 332 T C 2.127 176.795 174.700 -0.054 0.000 1.057 332 T CA 1.072 63.125 62.100 -0.079 0.000 1.136 332 T CB -0.206 68.593 68.868 -0.115 0.000 0.874 332 T HN 0.223 nan 8.240 nan 0.000 0.466 333 R N -0.202 120.275 120.500 -0.038 0.000 2.075 333 R HA -0.020 4.320 4.340 0.000 0.000 0.232 333 R C 2.430 178.715 176.300 -0.025 0.000 1.126 333 R CA 1.504 57.588 56.100 -0.027 0.000 0.963 333 R CB -0.604 29.685 30.300 -0.019 0.000 0.858 333 R HN 0.473 nan 8.270 nan 0.000 0.435 334 L N 0.547 121.754 121.223 -0.026 0.000 2.005 334 L HA -0.122 4.218 4.340 0.000 0.000 0.207 334 L C 2.317 179.170 176.870 -0.029 0.000 1.072 334 L CA 2.150 56.976 54.840 -0.024 0.000 0.744 334 L CB -1.038 41.008 42.059 -0.022 0.000 0.895 334 L HN 0.054 nan 8.230 nan 0.000 0.433 335 S N -0.806 114.871 115.700 -0.039 0.000 2.381 335 S HA -0.308 4.163 4.470 0.000 0.000 0.230 335 S C 2.010 176.585 174.600 -0.042 0.000 1.052 335 S CA 2.336 60.508 58.200 -0.047 0.000 1.068 335 S CB -0.303 62.859 63.200 -0.064 0.000 0.918 335 S HN 0.549 nan 8.310 nan 0.000 0.448 336 M N 0.355 119.931 119.600 -0.040 0.000 2.156 336 M HA -0.053 4.427 4.480 0.000 0.000 0.264 336 M C 1.698 177.985 176.300 -0.022 0.000 1.067 336 M CA 1.251 56.532 55.300 -0.032 0.000 1.131 336 M CB -0.650 31.933 32.600 -0.028 0.000 1.368 336 M HN 0.182 nan 8.290 nan 0.000 0.416 337 D N 1.089 121.477 120.400 -0.019 0.000 2.265 337 D HA -0.117 4.523 4.640 0.000 0.000 0.208 337 D C 1.599 177.892 176.300 -0.012 0.000 0.977 337 D CA 1.127 55.119 54.000 -0.013 0.000 0.871 337 D CB -0.164 40.629 40.800 -0.011 0.000 0.925 337 D HN 0.577 nan 8.370 nan 0.000 0.485 338 I N -5.306 115.255 120.570 -0.016 0.000 4.018 338 I HA 0.389 4.559 4.170 0.000 0.000 0.337 338 I C 1.118 177.227 176.117 -0.015 0.000 1.327 338 I CA 0.240 61.532 61.300 -0.014 0.000 1.100 338 I CB 0.428 38.419 38.000 -0.014 0.000 1.025 338 I HN -0.033 nan 8.210 nan 0.000 0.396 339 G N 2.316 111.106 108.800 -0.017 0.000 2.132 339 G HA2 -0.184 3.776 3.960 0.000 0.000 0.234 339 G HA3 -0.184 3.776 3.960 0.000 0.000 0.234 339 G C 0.081 174.969 174.900 -0.021 0.000 0.989 339 G CA -0.170 44.921 45.100 -0.016 0.000 0.676 339 G HN 0.328 nan 8.290 nan 0.000 0.522 340 I N 2.272 122.825 120.570 -0.029 0.000 2.683 340 I HA 0.143 4.313 4.170 0.000 0.000 0.286 340 I C -1.162 174.929 176.117 -0.043 0.000 1.175 340 I CA -1.988 59.290 61.300 -0.036 0.000 1.429 340 I CB -0.081 37.892 38.000 -0.045 0.000 1.371 340 I HN 0.029 nan 8.210 nan 0.000 0.569 341 P HA 0.040 nan 4.420 nan 0.000 0.268 341 P C -0.101 177.148 177.300 -0.085 0.000 1.204 341 P CA -0.191 62.882 63.100 -0.044 0.000 0.768 341 P CB 0.803 32.484 31.700 -0.031 0.000 0.842 342 Q N 0.976 120.688 119.800 -0.148 0.000 2.356 342 Q HA 0.041 4.382 4.340 0.000 0.000 0.205 342 Q C -0.105 175.545 176.000 -0.583 0.000 0.901 342 Q CA 0.796 56.390 55.803 -0.348 0.000 0.938 342 Q CB 0.064 28.535 28.738 -0.445 0.000 1.081 342 Q HN 0.691 nan 8.270 nan 0.000 0.517 343 H N -0.570 118.477 119.070 -0.039 0.000 2.924 343 H HA 0.240 4.796 4.556 0.000 0.000 0.333 343 H C 0.792 176.030 175.328 -0.151 0.000 0.979 343 H CA -0.372 55.618 56.048 -0.096 0.000 1.326 343 H CB 1.451 31.125 29.762 -0.147 0.000 1.600 343 H HN -0.149 nan 8.280 nan 0.000 0.520 344 L N 1.420 122.633 121.223 -0.017 0.000 2.137 344 L HA -0.265 4.075 4.340 0.000 0.000 0.213 344 L C 2.750 179.509 176.870 -0.186 0.000 1.085 344 L CA 1.457 56.286 54.840 -0.018 0.000 0.760 344 L CB -0.229 41.941 42.059 0.184 0.000 0.893 344 L HN 0.646 nan 8.230 nan 0.000 0.434 345 R N 0.375 120.530 120.500 -0.575 0.000 2.140 345 R HA -0.239 4.101 4.340 0.000 0.000 0.250 345 R C 1.617 177.716 176.300 -0.335 0.000 1.150 345 R CA 2.245 57.843 56.100 -0.837 0.000 0.966 345 R CB -0.241 29.325 30.300 -1.224 0.000 0.869 345 R HN 0.430 nan 8.270 nan 0.000 0.445 346 D N -0.108 120.162 120.400 -0.217 0.000 2.289 346 D HA -0.064 4.576 4.640 0.000 0.000 0.207 346 D C 1.188 177.427 176.300 -0.102 0.000 0.966 346 D CA 0.469 54.394 54.000 -0.124 0.000 0.868 346 D CB 0.212 40.970 40.800 -0.070 0.000 0.943 346 D HN 0.216 nan 8.370 nan 0.000 0.514 347 L N -0.138 121.017 121.223 -0.113 0.000 2.612 347 L HA 0.198 4.538 4.340 0.000 0.000 0.230 347 L C 1.669 178.436 176.870 -0.170 0.000 1.140 347 L CA 0.550 55.328 54.840 -0.103 0.000 0.896 347 L CB -0.829 41.188 42.059 -0.071 0.000 1.065 347 L HN 0.110 nan 8.230 nan 0.000 0.447 348 G N -0.794 107.886 108.800 -0.200 0.000 2.175 348 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 348 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 348 G C 0.379 174.983 174.900 -0.493 0.000 0.982 348 G CA 0.175 45.124 45.100 -0.251 0.000 0.641 348 G HN 0.137 nan 8.290 nan 0.000 0.527 349 V N 0.564 120.166 119.914 -0.519 0.000 2.715 349 V HA 0.433 4.553 4.120 0.000 0.000 0.299 349 V C 0.761 176.813 176.094 -0.070 0.000 1.054 349 V CA 0.341 62.298 62.300 -0.570 0.000 1.077 349 V CB 1.430 33.198 31.823 -0.092 0.000 0.972 349 V HN 0.343 nan 8.190 nan 0.000 0.484 350 K N 2.582 122.965 120.400 -0.027 0.000 2.207 350 K HA 0.382 4.703 4.320 0.000 0.000 0.255 350 K C 0.836 177.074 176.600 -0.604 0.000 0.941 350 K CA -0.565 55.647 56.287 -0.124 0.000 0.825 350 K CB 1.903 34.371 32.500 -0.052 0.000 1.119 350 K HN 0.681 nan 8.250 nan 0.000 0.430 351 E N 0.265 119.930 120.200 -0.891 0.000 2.106 351 E HA -0.173 4.177 4.350 0.000 0.000 0.192 351 E C 1.319 177.309 176.600 -1.016 0.000 0.984 351 E CA 1.712 57.181 56.400 -1.551 0.000 0.806 351 E CB -0.104 28.976 29.700 -1.033 0.000 0.750 351 E HN 0.727 nan 8.360 nan 0.000 0.458 352 T N 0.073 114.315 114.554 -0.522 0.000 2.929 352 T HA -0.121 4.229 4.350 0.000 0.000 0.271 352 T C 1.244 175.819 174.700 -0.209 0.000 1.085 352 T CA 1.085 63.017 62.100 -0.280 0.000 1.125 352 T CB -0.121 68.641 68.868 -0.177 0.000 0.874 352 T HN -0.036 nan 8.240 nan 0.000 0.494 353 D N 0.298 120.547 120.400 -0.252 0.000 2.349 353 D HA 0.134 4.774 4.640 0.000 0.000 0.224 353 D C 1.176 177.483 176.300 0.012 0.000 1.029 353 D CA 0.083 54.031 54.000 -0.086 0.000 0.879 353 D CB -0.203 40.589 40.800 -0.013 0.000 0.906 353 D HN 0.307 nan 8.370 nan 0.000 0.528 354 F N 1.052 120.919 119.950 -0.137 0.000 2.102 354 F HA -0.031 4.496 4.527 0.000 0.000 0.298 354 F C -0.333 175.422 175.800 -0.075 0.000 1.105 354 F CA 0.239 58.119 58.000 -0.201 0.000 1.239 354 F CB -2.127 36.808 39.000 -0.109 0.000 0.991 354 F HN 0.074 nan 8.300 nan 0.000 0.474 355 P HA -0.216 nan 4.420 nan 0.000 0.215 355 P C 1.675 179.039 177.300 0.107 0.000 1.153 355 P CA 1.463 64.637 63.100 0.122 0.000 0.853 355 P CB -0.341 31.415 31.700 0.094 0.000 0.788 356 Y N -0.268 120.034 120.300 0.005 0.000 2.145 356 Y HA -0.160 4.390 4.550 0.000 0.000 0.286 356 Y C 2.286 178.183 175.900 -0.005 0.000 1.145 356 Y CA 1.685 59.779 58.100 -0.010 0.000 1.148 356 Y CB -0.812 37.626 38.460 -0.036 0.000 0.981 356 Y HN -0.204 nan 8.280 nan 0.000 0.507 357 M N -0.510 119.077 119.600 -0.022 0.000 2.213 357 M HA -0.189 4.291 4.480 0.000 0.000 0.263 357 M C 2.399 178.708 176.300 0.016 0.000 1.062 357 M CA 1.499 56.745 55.300 -0.091 0.000 1.105 357 M CB -0.446 32.003 32.600 -0.251 0.000 1.385 357 M HN 0.481 nan 8.290 nan 0.000 0.417 358 A N 0.070 122.933 122.820 0.073 0.000 1.898 358 A HA -0.211 4.109 4.320 0.000 0.000 0.216 358 A C 1.960 179.518 177.584 -0.044 0.000 1.181 358 A CA 1.871 53.953 52.037 0.075 0.000 0.620 358 A CB -0.762 18.290 19.000 0.087 0.000 0.819 358 A HN 0.574 nan 8.150 nan 0.000 0.442 359 E N -0.657 119.489 120.200 -0.090 0.000 2.058 359 E HA -0.220 4.130 4.350 0.000 0.000 0.194 359 E C 1.953 178.466 176.600 -0.145 0.000 0.997 359 E CA 1.666 57.996 56.400 -0.116 0.000 0.801 359 E CB -0.181 29.435 29.700 -0.140 0.000 0.746 359 E HN 0.528 nan 8.360 nan 0.000 0.450 360 M N 0.027 119.487 119.600 -0.233 0.000 2.254 360 M HA -0.007 4.473 4.480 0.000 0.000 0.265 360 M C 2.446 178.701 176.300 -0.075 0.000 1.066 360 M CA 1.120 56.311 55.300 -0.181 0.000 1.123 360 M CB -0.648 31.787 32.600 -0.275 0.000 1.388 360 M HN 0.204 nan 8.290 nan 0.000 0.425 361 A N 0.340 123.119 122.820 -0.068 0.000 1.972 361 A HA -0.086 4.234 4.320 0.000 0.000 0.219 361 A C 2.168 179.674 177.584 -0.130 0.000 1.169 361 A CA 1.033 53.023 52.037 -0.079 0.000 0.635 361 A CB -0.794 18.138 19.000 -0.113 0.000 0.810 361 A HN 0.448 nan 8.150 nan 0.000 0.446 362 L N -1.383 119.764 121.223 -0.128 0.000 2.552 362 L HA -0.015 4.325 4.340 0.000 0.000 0.227 362 L C 1.624 178.501 176.870 0.012 0.000 1.146 362 L CA 1.023 55.812 54.840 -0.085 0.000 0.858 362 L CB -0.133 41.891 42.059 -0.059 0.000 0.969 362 L HN 0.421 nan 8.230 nan 0.000 0.451 363 K N -1.362 119.043 120.400 0.008 0.000 2.380 363 K HA 0.051 4.371 4.320 0.000 0.000 0.198 363 K C 0.417 177.057 176.600 0.066 0.000 1.070 363 K CA -0.317 55.992 56.287 0.037 0.000 1.040 363 K CB 0.579 33.087 32.500 0.014 0.000 0.903 363 K HN 0.149 nan 8.250 nan 0.000 0.549 364 D N 0.465 120.909 120.400 0.073 0.000 2.443 364 D HA -0.044 4.596 4.640 0.000 0.000 0.239 364 D C 1.024 177.412 176.300 0.147 0.000 1.136 364 D CA 0.327 54.398 54.000 0.120 0.000 0.879 364 D CB 1.435 42.323 40.800 0.145 0.000 1.195 364 D HN 0.217 nan 8.370 nan 0.000 0.443 365 G N 3.696 112.586 108.800 0.151 0.000 2.469 365 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 365 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 365 G C 1.364 176.376 174.900 0.186 0.000 1.136 365 G CA 0.707 45.899 45.100 0.154 0.000 0.759 365 G HN 0.638 nan 8.290 nan 0.000 0.562 366 N N 0.603 119.414 118.700 0.186 0.000 2.459 366 N HA 0.162 4.902 4.740 0.000 0.000 0.181 366 N C 2.318 177.970 175.510 0.236 0.000 1.046 366 N CA 0.635 53.794 53.050 0.182 0.000 0.904 366 N CB -0.055 38.523 38.487 0.152 0.000 0.964 366 N HN 0.359 nan 8.380 nan 0.000 0.444 367 A N 0.415 123.398 122.820 0.271 0.000 1.930 367 A HA -0.116 4.205 4.320 0.000 0.000 0.217 367 A C 1.834 179.649 177.584 0.384 0.000 1.175 367 A CA 0.805 53.081 52.037 0.399 0.000 0.627 367 A CB -0.747 18.423 19.000 0.283 0.000 0.815 367 A HN 0.377 nan 8.150 nan 0.000 0.443 368 F N 1.977 122.033 119.950 0.177 0.000 2.269 368 F HA -0.131 4.396 4.527 0.000 0.000 0.301 368 F C 2.369 178.228 175.800 0.099 0.000 1.082 368 F CA 1.663 59.742 58.000 0.132 0.000 1.360 368 F CB -0.052 39.011 39.000 0.104 0.000 1.041 368 F HN 0.283 nan 8.300 nan 0.000 0.512 369 S N -1.125 114.610 115.700 0.059 0.000 2.593 369 S HA -0.019 4.452 4.470 0.000 0.000 0.217 369 S C 0.802 175.347 174.600 -0.093 0.000 0.966 369 S CA -0.434 57.742 58.200 -0.041 0.000 0.914 369 S CB -0.918 62.333 63.200 0.085 0.000 0.776 369 S HN 0.395 nan 8.310 nan 0.000 0.523 370 N N 3.247 121.879 118.700 -0.114 0.000 2.458 370 N HA 0.069 4.809 4.740 0.000 0.000 0.258 370 N C -1.534 173.829 175.510 -0.246 0.000 1.219 370 N CA -0.931 51.984 53.050 -0.226 0.000 0.902 370 N CB 1.202 39.346 38.487 -0.573 0.000 1.076 370 N HN 0.116 nan 8.380 nan 0.000 0.455 371 P HA -0.075 nan 4.420 nan 0.000 0.223 371 P C 0.066 177.261 177.300 -0.176 0.000 1.151 371 P CA 1.034 64.041 63.100 -0.155 0.000 0.787 371 P CB 0.400 32.042 31.700 -0.097 0.000 0.788 372 R N 0.625 120.985 120.500 -0.233 0.000 2.343 372 R HA 0.331 4.671 4.340 0.000 0.000 0.320 372 R C -0.356 175.832 176.300 -0.187 0.000 0.956 372 R CA -0.715 55.252 56.100 -0.222 0.000 0.836 372 R CB 0.914 31.020 30.300 -0.323 0.000 1.151 372 R HN -0.254 nan 8.270 nan 0.000 0.450 373 K N 2.958 123.311 120.400 -0.077 0.000 2.285 373 K HA 0.317 4.637 4.320 0.000 0.000 0.286 373 K C -0.437 176.261 176.600 0.164 0.000 1.072 373 K CA -0.188 56.128 56.287 0.047 0.000 0.913 373 K CB 1.187 33.707 32.500 0.033 0.000 1.067 373 K HN 0.785 nan 8.250 nan 0.000 0.479 374 G N 2.611 111.617 108.800 0.344 0.000 3.107 374 G HA2 0.361 4.321 3.960 0.000 0.000 0.232 374 G HA3 0.361 4.321 3.960 0.000 0.000 0.232 374 G C -0.976 174.063 174.900 0.232 0.000 1.339 374 G CA -0.774 44.538 45.100 0.355 0.000 1.033 374 G HN 0.818 nan 8.290 nan 0.000 0.567 375 N N -2.022 116.774 118.700 0.160 0.000 3.343 375 N HA 0.215 4.955 4.740 0.000 0.000 0.330 375 N C 0.247 175.775 175.510 0.030 0.000 1.560 375 N CA -0.603 52.499 53.050 0.087 0.000 0.752 375 N CB 1.711 40.245 38.487 0.078 0.000 1.863 375 N HN 0.401 nan 8.380 nan 0.000 0.636 376 E N 0.174 120.386 120.200 0.019 0.000 2.150 376 E HA -0.161 4.189 4.350 0.000 0.000 0.193 376 E C 1.452 178.060 176.600 0.014 0.000 0.985 376 E CA 1.451 57.853 56.400 0.003 0.000 0.814 376 E CB -0.066 29.642 29.700 0.013 0.000 0.752 376 E HN 0.457 nan 8.360 nan 0.000 0.466 377 Q N 0.855 120.672 119.800 0.029 0.000 2.119 377 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 377 Q C 1.722 177.734 176.000 0.021 0.000 0.972 377 Q CA 1.237 57.061 55.803 0.034 0.000 0.847 377 Q CB 0.009 28.773 28.738 0.043 0.000 0.903 377 Q HN 0.282 nan 8.270 nan 0.000 0.433 378 E N -0.072 120.140 120.200 0.021 0.000 2.152 378 E HA -0.070 4.280 4.350 0.000 0.000 0.192 378 E C 1.709 178.209 176.600 -0.167 0.000 0.983 378 E CA 0.614 57.015 56.400 0.001 0.000 0.818 378 E CB 0.064 29.846 29.700 0.136 0.000 0.758 378 E HN 0.348 nan 8.360 nan 0.000 0.467 379 I N 0.751 121.214 120.570 -0.177 0.000 2.406 379 I HA -0.147 4.023 4.170 0.000 0.000 0.249 379 I C 2.393 178.414 176.117 -0.159 0.000 1.122 379 I CA 0.573 61.704 61.300 -0.282 0.000 1.431 379 I CB -0.087 37.736 38.000 -0.296 0.000 1.087 379 I HN 0.051 nan 8.210 nan 0.000 0.424 380 A N 0.742 123.555 122.820 -0.010 0.000 2.024 380 A HA -0.154 4.166 4.320 0.000 0.000 0.220 380 A C 2.470 180.024 177.584 -0.051 0.000 1.164 380 A CA 1.800 53.874 52.037 0.062 0.000 0.643 380 A CB -0.651 18.416 19.000 0.111 0.000 0.806 380 A HN 0.431 nan 8.150 nan 0.000 0.451 381 A N -0.072 122.704 122.820 -0.072 0.000 1.929 381 A HA 0.033 4.353 4.320 0.000 0.000 0.216 381 A C 2.055 179.556 177.584 -0.140 0.000 1.176 381 A CA 1.271 53.267 52.037 -0.069 0.000 0.628 381 A CB -0.489 18.497 19.000 -0.024 0.000 0.816 381 A HN 0.494 nan 8.150 nan 0.000 0.444 382 I N -1.839 118.587 120.570 -0.239 0.000 2.202 382 I HA -0.211 3.960 4.170 0.000 0.000 0.242 382 I C 2.166 178.059 176.117 -0.375 0.000 1.091 382 I CA 1.184 62.302 61.300 -0.304 0.000 1.368 382 I CB -0.481 37.265 38.000 -0.423 0.000 1.058 382 I HN 0.231 nan 8.210 nan 0.000 0.410 383 F N 1.147 120.808 119.950 -0.482 0.000 2.154 383 F HA -0.233 4.294 4.527 0.000 0.000 0.301 383 F C 2.715 177.994 175.800 -0.869 0.000 1.087 383 F CA 1.605 59.119 58.000 -0.810 0.000 1.274 383 F CB -0.600 37.585 39.000 -1.359 0.000 1.009 383 F HN -0.034 nan 8.300 nan 0.000 0.485 384 R N 0.073 120.318 120.500 -0.424 0.000 2.090 384 R HA -0.136 4.204 4.340 0.000 0.000 0.228 384 R C 2.082 178.389 176.300 0.012 0.000 1.110 384 R CA 1.236 57.303 56.100 -0.055 0.000 0.973 384 R CB -0.184 30.138 30.300 0.037 0.000 0.869 384 R HN 0.303 nan 8.270 nan 0.000 0.440 385 Q N -0.704 119.020 119.800 -0.127 0.000 2.167 385 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 385 Q C 1.678 177.381 176.000 -0.495 0.000 0.970 385 Q CA 1.496 57.176 55.803 -0.204 0.000 0.855 385 Q CB 0.150 28.780 28.738 -0.180 0.000 0.911 385 Q HN 0.408 nan 8.270 nan 0.000 0.438 386 A N -0.332 122.175 122.820 -0.523 0.000 2.218 386 A HA 0.068 4.389 4.320 0.000 0.000 0.209 386 A C 0.523 178.118 177.584 0.018 0.000 1.168 386 A CA -0.333 51.428 52.037 -0.460 0.000 0.804 386 A CB -0.143 18.694 19.000 -0.273 0.000 0.834 386 A HN 0.303 nan 8.150 nan 0.000 0.482 387 F N 0.000 119.959 119.950 0.014 0.000 2.286 387 F HA 0.000 4.527 4.527 0.000 0.000 0.279 387 F CA 0.000 58.101 58.000 0.169 0.000 1.383 387 F CB 0.000 39.169 39.000 0.281 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574