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 2d3m_1_B DATA FIRST_RESID 11 DATA SEQUENCE LPLMEDVQGI RKAQKADGTA TVMAIGTAHP PHIFPQDTYA DVYFRATNSE DATA SEQUENCE HKVELKKKFD HICKKTMIGK RYFNYDEEFL KKYPNITSYD EPSLNDRQDI DATA SEQUENCE CVPGVPALGT EAAVKAIEEW GRPKSEITHL VFCTSCGVDM PSADFQCAKL DATA SEQUENCE LGLHANVNKY CIYMQGXYAG GTVMRYAKDL AENNRGARVL VVCAELTIMM DATA SEQUENCE LRAPNETHLD NAIGISLFGD GAAALIIGSD PIIGVEKPMF EIVCTKQTVI DATA SEQUENCE PNTEDVIHLH LRETGMMFYL SKGSPMTISN NVEACLIDVF KSVGITPPED DATA SEQUENCE WNSLFWIPHP GGRAILDQVE AKLKLRPEKF RAARTVLWDY GNMVSASVGY DATA SEQUENCE ILDEMRRKSA AKGLETYGEG LEWGVLLGFG PGITVETILL HSLPL 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.871 176.870 0.002 0.000 1.165 11 L CA 0.000 54.841 54.840 0.002 0.000 0.813 11 L CB 0.000 42.060 42.059 0.001 0.000 0.961 12 P HA 0.384 nan 4.420 nan 0.000 0.272 12 P C -0.478 176.824 177.300 0.003 0.000 1.230 12 P CA -0.477 62.624 63.100 0.002 0.000 0.788 12 P CB 1.026 32.728 31.700 0.003 0.000 0.949 13 L N 0.836 122.061 121.223 0.003 0.000 2.482 13 L HA 0.208 4.545 4.340 -0.005 0.000 0.242 13 L C 2.330 179.202 176.870 0.003 0.000 1.210 13 L CA -0.654 54.188 54.840 0.003 0.000 0.819 13 L CB -0.034 42.026 42.059 0.002 0.000 1.203 13 L HN 0.458 nan 8.230 nan 0.000 0.495 14 M N -0.059 119.543 119.600 0.003 0.000 2.159 14 M HA -0.183 4.294 4.480 -0.005 0.000 0.263 14 M C 1.562 177.864 176.300 0.003 0.000 1.063 14 M CA 1.859 57.161 55.300 0.003 0.000 1.110 14 M CB 0.004 32.606 32.600 0.003 0.000 1.374 14 M HN 0.620 nan 8.290 nan 0.000 0.411 15 E N 0.152 120.354 120.200 0.003 0.000 2.427 15 E HA -0.119 4.228 4.350 -0.005 0.000 0.196 15 E C 1.058 177.660 176.600 0.003 0.000 1.028 15 E CA 0.847 57.249 56.400 0.003 0.000 0.864 15 E CB -0.069 29.633 29.700 0.003 0.000 0.813 15 E HN 0.527 nan 8.360 nan 0.000 0.514 16 D N -0.320 120.082 120.400 0.004 0.000 2.354 16 D HA -0.005 4.632 4.640 -0.005 0.000 0.209 16 D C 1.619 177.922 176.300 0.005 0.000 1.015 16 D CA 0.228 54.231 54.000 0.004 0.000 0.867 16 D CB 0.411 41.214 40.800 0.004 0.000 0.933 16 D HN 0.059 nan 8.370 nan 0.000 0.520 17 V N 1.129 121.046 119.914 0.005 0.000 2.407 17 V HA -0.253 3.864 4.120 -0.005 0.000 0.248 17 V C 2.530 178.628 176.094 0.006 0.000 1.055 17 V CA 1.508 63.811 62.300 0.006 0.000 1.049 17 V CB -0.364 31.462 31.823 0.005 0.000 0.662 17 V HN 0.099 nan 8.190 nan 0.000 0.455 18 Q N 0.960 120.763 119.800 0.005 0.000 2.167 18 Q HA -0.049 4.289 4.340 -0.005 0.000 0.202 18 Q C 2.154 178.158 176.000 0.006 0.000 0.970 18 Q CA 1.879 57.685 55.803 0.005 0.000 0.855 18 Q CB -0.812 27.929 28.738 0.005 0.000 0.911 18 Q HN 0.554 nan 8.270 nan 0.000 0.438 19 G N 0.248 109.052 108.800 0.006 0.000 2.408 19 G HA2 -0.186 3.772 3.960 -0.005 0.000 0.217 19 G HA3 -0.186 3.772 3.960 -0.005 0.000 0.217 19 G C 1.424 176.328 174.900 0.007 0.000 1.150 19 G CA 0.793 45.897 45.100 0.006 0.000 0.776 19 G HN 0.415 nan 8.290 nan 0.000 0.542 20 I N -0.055 120.519 120.570 0.007 0.000 2.252 20 I HA -0.104 4.064 4.170 -0.005 0.000 0.245 20 I C 2.825 178.948 176.117 0.011 0.000 1.102 20 I CA 0.987 62.292 61.300 0.009 0.000 1.385 20 I CB -0.096 37.909 38.000 0.009 0.000 1.064 20 I HN 0.070 nan 8.210 nan 0.000 0.414 21 R N 1.421 121.927 120.500 0.010 0.000 2.081 21 R HA -0.135 4.202 4.340 -0.005 0.000 0.235 21 R C 2.204 178.510 176.300 0.010 0.000 1.131 21 R CA 1.492 57.599 56.100 0.011 0.000 0.960 21 R CB -0.177 30.128 30.300 0.009 0.000 0.856 21 R HN 0.061 nan 8.270 nan 0.000 0.436 22 K N -0.059 120.346 120.400 0.008 0.000 2.097 22 K HA -0.027 4.291 4.320 -0.005 0.000 0.206 22 K C 1.903 178.509 176.600 0.009 0.000 1.049 22 K CA 1.497 57.789 56.287 0.008 0.000 0.933 22 K CB -0.378 32.126 32.500 0.006 0.000 0.717 22 K HN 0.299 nan 8.250 nan 0.000 0.442 23 A N 0.856 123.683 122.820 0.010 0.000 2.016 23 A HA -0.132 4.185 4.320 -0.005 0.000 0.217 23 A C 2.133 179.726 177.584 0.016 0.000 1.162 23 A CA 1.108 53.152 52.037 0.012 0.000 0.662 23 A CB -0.243 18.764 19.000 0.011 0.000 0.812 23 A HN 0.367 nan 8.150 nan 0.000 0.450 24 Q N 0.434 120.244 119.800 0.017 0.000 2.137 24 Q HA -0.070 4.267 4.340 -0.005 0.000 0.198 24 Q C 0.632 176.645 176.000 0.023 0.000 0.960 24 Q CA 0.817 56.634 55.803 0.023 0.000 0.847 24 Q CB -0.090 28.663 28.738 0.025 0.000 0.915 24 Q HN 0.749 nan 8.270 nan 0.000 0.448 25 K N -0.115 120.294 120.400 0.015 0.000 2.202 25 K HA 0.479 4.796 4.320 -0.005 0.000 0.264 25 K C -0.684 175.920 176.600 0.008 0.000 1.010 25 K CA -0.123 56.169 56.287 0.009 0.000 0.940 25 K CB 1.152 33.654 32.500 0.004 0.000 0.983 25 K HN 0.012 nan 8.250 nan 0.000 0.475 26 A N 1.948 124.769 122.820 0.001 0.000 2.287 26 A HA 0.140 4.458 4.320 -0.005 0.000 0.273 26 A C 0.067 177.651 177.584 0.000 0.000 1.091 26 A CA -0.606 51.432 52.037 0.001 0.000 0.817 26 A CB 0.384 19.380 19.000 -0.006 0.000 1.069 26 A HN 0.930 nan 8.150 nan 0.000 0.492 27 D N 0.518 120.920 120.400 0.003 0.000 2.214 27 D HA 0.106 4.743 4.640 -0.005 0.000 0.217 27 D C 1.311 177.612 176.300 0.002 0.000 0.973 27 D CA 1.623 55.625 54.000 0.003 0.000 0.880 27 D CB -0.456 40.348 40.800 0.006 0.000 1.031 27 D HN 0.629 nan 8.370 nan 0.000 0.468 28 G N 0.005 108.806 108.800 0.002 0.000 2.532 28 G HA2 0.369 4.326 3.960 -0.005 0.000 0.291 28 G HA3 0.369 4.326 3.960 -0.005 0.000 0.291 28 G C -0.286 174.612 174.900 -0.003 0.000 1.349 28 G CA -0.283 44.818 45.100 0.001 0.000 1.038 28 G HN -0.044 nan 8.290 nan 0.000 0.518 29 T N 0.660 115.214 114.554 0.000 0.000 2.907 29 T HA 0.477 4.824 4.350 -0.005 0.000 0.298 29 T C 0.728 175.424 174.700 -0.007 0.000 1.017 29 T CA 0.195 62.295 62.100 0.000 0.000 1.118 29 T CB 1.199 70.075 68.868 0.013 0.000 0.948 29 T HN 0.801 nan 8.240 nan 0.000 0.531 30 A N 3.506 126.315 122.820 -0.018 0.000 2.548 30 A HA 0.438 4.755 4.320 -0.005 0.000 0.247 30 A C 0.593 178.166 177.584 -0.018 0.000 1.067 30 A CA -0.053 51.964 52.037 -0.033 0.000 0.757 30 A CB -0.247 18.722 19.000 -0.051 0.000 0.996 30 A HN 0.769 nan 8.150 nan 0.000 0.504 31 T N 2.445 116.982 114.554 -0.027 0.000 2.848 31 T HA 0.426 4.773 4.350 -0.005 0.000 0.285 31 T C -0.231 174.445 174.700 -0.040 0.000 0.995 31 T CA -0.515 61.574 62.100 -0.018 0.000 0.970 31 T CB 1.474 70.329 68.868 -0.021 0.000 0.976 31 T HN 0.426 nan 8.240 nan 0.000 0.441 32 V N 5.184 125.094 119.914 -0.008 0.000 2.479 32 V HA 0.163 4.280 4.120 -0.005 0.000 0.281 32 V C 1.140 177.191 176.094 -0.072 0.000 1.031 32 V CA 0.178 62.462 62.300 -0.025 0.000 1.038 32 V CB 0.178 32.050 31.823 0.081 0.000 0.981 32 V HN 0.995 nan 8.190 nan 0.000 0.478 33 M N 3.209 122.744 119.600 -0.108 0.000 2.300 33 M HA 0.752 5.229 4.480 -0.005 0.000 0.313 33 M C 0.133 176.394 176.300 -0.065 0.000 0.988 33 M CA -0.040 55.207 55.300 -0.088 0.000 1.012 33 M CB 0.996 33.593 32.600 -0.006 0.000 1.586 33 M HN 0.513 nan 8.290 nan 0.000 0.562 34 A N 1.542 124.299 122.820 -0.105 0.000 2.582 34 A HA 0.793 5.110 4.320 -0.005 0.000 0.297 34 A C -1.671 175.848 177.584 -0.108 0.000 1.059 34 A CA -0.590 51.402 52.037 -0.075 0.000 0.705 34 A CB 1.244 20.230 19.000 -0.023 0.000 1.279 34 A HN 0.384 nan 8.150 nan 0.000 0.404 35 I N 1.317 121.830 120.570 -0.095 0.000 2.534 35 I HA 0.644 4.811 4.170 -0.005 0.000 0.288 35 I C 0.409 176.440 176.117 -0.143 0.000 1.077 35 I CA -0.506 60.718 61.300 -0.128 0.000 1.051 35 I CB 2.615 40.541 38.000 -0.123 0.000 1.234 35 I HN 0.855 nan 8.210 nan 0.000 0.425 36 G N 2.807 111.500 108.800 -0.178 0.000 2.542 36 G HA2 0.770 4.727 3.960 -0.005 0.000 0.311 36 G HA3 0.770 4.727 3.960 -0.005 0.000 0.311 36 G C -0.877 173.847 174.900 -0.293 0.000 1.298 36 G CA -0.517 44.465 45.100 -0.196 0.000 0.973 36 G HN 0.558 nan 8.290 nan 0.000 0.487 37 T N -1.912 112.420 114.554 -0.370 0.000 2.906 37 T HA 0.882 5.229 4.350 -0.005 0.000 0.295 37 T C -0.397 174.074 174.700 -0.382 0.000 1.075 37 T CA -0.439 61.332 62.100 -0.548 0.000 1.005 37 T CB 2.167 70.338 68.868 -1.161 0.000 1.136 37 T HN 1.856 nan 8.240 nan 0.000 0.498 38 A N 1.741 124.391 122.820 -0.282 0.000 2.594 38 A HA 0.844 5.161 4.320 -0.005 0.000 0.295 38 A C -1.020 176.507 177.584 -0.094 0.000 1.071 38 A CA -1.019 50.872 52.037 -0.243 0.000 0.685 38 A CB 1.290 20.183 19.000 -0.180 0.000 1.285 38 A HN 1.396 nan 8.150 nan 0.000 0.405 39 H N -0.821 118.181 119.070 -0.114 0.000 3.012 39 H HA 0.662 5.215 4.556 -0.005 0.000 0.367 39 H C -3.244 172.003 175.328 -0.135 0.000 1.211 39 H CA -1.913 54.049 56.048 -0.143 0.000 1.139 39 H CB 1.006 30.600 29.762 -0.281 0.000 1.838 39 H HN 0.377 nan 8.280 nan 0.000 0.550 40 P HA 0.085 nan 4.420 nan 0.000 0.272 40 P C -1.708 175.677 177.300 0.142 0.000 1.240 40 P CA -1.243 61.900 63.100 0.072 0.000 0.791 40 P CB 0.809 32.555 31.700 0.077 0.000 0.978 41 P HA -0.128 nan 4.420 nan 0.000 0.222 41 P C -0.116 177.195 177.300 0.018 0.000 1.153 41 P CA 1.310 64.394 63.100 -0.025 0.000 0.798 41 P CB 0.048 31.621 31.700 -0.211 0.000 0.796 42 H N 1.288 120.519 119.070 0.268 0.000 3.015 42 H HA 0.217 4.770 4.556 -0.004 0.000 0.268 42 H C 0.710 176.252 175.328 0.358 0.000 1.113 42 H CA -0.246 55.983 56.048 0.302 0.000 1.479 42 H CB -0.043 29.931 29.762 0.354 0.000 1.493 42 H HN 0.161 nan 8.280 nan 0.000 0.486 43 I N 3.940 124.679 120.570 0.280 0.000 2.416 43 I HA 0.071 4.238 4.170 -0.005 0.000 0.288 43 I C 0.086 176.290 176.117 0.145 0.000 1.051 43 I CA 0.231 61.531 61.300 0.000 0.000 1.375 43 I CB 0.211 38.160 38.000 -0.086 0.000 1.407 43 I HN 0.315 nan 8.210 nan 0.000 0.516 44 F N 7.518 127.385 119.950 -0.139 0.000 2.434 44 F HA 0.339 4.863 4.527 -0.005 0.000 0.367 44 F C -1.980 173.785 175.800 -0.058 0.000 1.093 44 F CA -2.242 55.789 58.000 0.052 0.000 1.085 44 F CB 1.333 40.532 39.000 0.332 0.000 1.322 44 F HN 0.282 nan 8.300 nan 0.000 0.452 45 P HA -0.016 nan 4.420 nan 0.000 0.271 45 P C 0.073 177.389 177.300 0.025 0.000 1.216 45 P CA -0.026 63.048 63.100 -0.044 0.000 0.776 45 P CB 1.441 33.114 31.700 -0.044 0.000 0.881 46 Q N 1.847 121.584 119.800 -0.105 0.000 2.224 46 Q HA -0.150 4.187 4.340 -0.005 0.000 0.203 46 Q C 1.251 177.256 176.000 0.009 0.000 0.970 46 Q CA 1.742 57.498 55.803 -0.079 0.000 0.865 46 Q CB -0.483 28.090 28.738 -0.275 0.000 0.922 46 Q HN 0.364 nan 8.270 nan 0.000 0.445 47 D N -0.915 119.479 120.400 -0.010 0.000 2.144 47 D HA -0.120 4.517 4.640 -0.005 0.000 0.199 47 D C 1.370 177.707 176.300 0.063 0.000 0.984 47 D CA 1.884 55.896 54.000 0.020 0.000 0.834 47 D CB -0.131 40.679 40.800 0.015 0.000 0.955 47 D HN 0.497 nan 8.370 nan 0.000 0.465 48 T N -2.815 111.792 114.554 0.089 0.000 3.069 48 T HA -0.008 4.339 4.350 -0.005 0.000 0.252 48 T C 1.705 176.512 174.700 0.180 0.000 1.053 48 T CA -0.385 61.776 62.100 0.101 0.000 0.964 48 T CB -0.295 68.605 68.868 0.054 0.000 1.005 48 T HN -0.023 nan 8.240 nan 0.000 0.532 49 Y N 2.537 122.921 120.300 0.138 0.000 2.207 49 Y HA 0.056 4.603 4.550 -0.005 0.000 0.287 49 Y C 2.639 178.796 175.900 0.429 0.000 1.156 49 Y CA 1.073 59.333 58.100 0.266 0.000 1.182 49 Y CB -0.737 37.854 38.460 0.219 0.000 0.979 49 Y HN 0.365 nan 8.280 nan 0.000 0.521 50 A N -0.242 122.814 122.820 0.393 0.000 1.902 50 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 50 A C 1.930 179.668 177.584 0.257 0.000 1.181 50 A CA 2.067 54.389 52.037 0.476 0.000 0.623 50 A CB -0.792 18.393 19.000 0.309 0.000 0.818 50 A HN 0.470 nan 8.150 nan 0.000 0.443 51 D N -0.504 119.978 120.400 0.136 0.000 2.097 51 D HA -0.083 4.555 4.640 -0.005 0.000 0.197 51 D C 2.080 178.426 176.300 0.076 0.000 0.984 51 D CA 1.408 55.456 54.000 0.078 0.000 0.826 51 D CB -0.332 40.495 40.800 0.046 0.000 0.973 51 D HN 0.190 nan 8.370 nan 0.000 0.460 52 V N 0.231 120.176 119.914 0.051 0.000 2.307 52 V HA -0.250 3.867 4.120 -0.005 0.000 0.245 52 V C 2.150 178.257 176.094 0.023 0.000 1.045 52 V CA 1.536 63.848 62.300 0.021 0.000 1.024 52 V CB -0.714 31.117 31.823 0.013 0.000 0.651 52 V HN 0.272 nan 8.190 nan 0.000 0.449 53 Y N -0.189 119.962 120.300 -0.247 0.000 2.145 53 Y HA -0.268 4.279 4.550 -0.006 0.000 0.286 53 Y C 2.264 178.044 175.900 -0.200 0.000 1.145 53 Y CA 1.902 59.808 58.100 -0.324 0.000 1.148 53 Y CB -0.228 37.879 38.460 -0.588 0.000 0.981 53 Y HN 0.206 nan 8.280 nan 0.000 0.507 54 F N 0.383 120.121 119.950 -0.354 0.000 2.293 54 F HA -0.073 4.452 4.527 -0.002 0.000 0.300 54 F C 2.629 178.288 175.800 -0.234 0.000 1.086 54 F CA 1.580 59.350 58.000 -0.383 0.000 1.375 54 F CB -0.423 38.430 39.000 -0.245 0.000 1.045 54 F HN 0.001 nan 8.300 nan 0.000 0.516 55 R N 0.155 120.662 120.500 0.011 0.000 2.075 55 R HA 0.008 4.346 4.340 -0.005 0.000 0.226 55 R C 2.293 178.568 176.300 -0.041 0.000 1.114 55 R CA 1.065 57.164 56.100 -0.001 0.000 0.972 55 R CB -0.352 29.959 30.300 0.018 0.000 0.869 55 R HN 0.168 nan 8.270 nan 0.000 0.437 56 A N 0.104 122.892 122.820 -0.054 0.000 2.015 56 A HA -0.093 4.225 4.320 -0.005 0.000 0.219 56 A C 1.838 179.357 177.584 -0.108 0.000 1.163 56 A CA 1.664 53.676 52.037 -0.042 0.000 0.646 56 A CB -0.420 18.596 19.000 0.026 0.000 0.806 56 A HN 0.565 nan 8.150 nan 0.000 0.448 57 T N -3.816 110.599 114.554 -0.232 0.000 3.105 57 T HA 0.192 4.539 4.350 -0.005 0.000 0.253 57 T C 0.289 174.859 174.700 -0.217 0.000 1.047 57 T CA 0.280 62.206 62.100 -0.290 0.000 0.944 57 T CB -0.817 67.710 68.868 -0.567 0.000 1.016 57 T HN 0.506 nan 8.240 nan 0.000 0.544 58 N N 0.824 119.445 118.700 -0.132 0.000 2.716 58 N HA -0.153 4.584 4.740 -0.005 0.000 0.250 58 N C -0.027 175.490 175.510 0.012 0.000 1.033 58 N CA 0.816 53.840 53.050 -0.043 0.000 0.727 58 N CB -1.447 37.024 38.487 -0.027 0.000 0.950 58 N HN 0.401 nan 8.380 nan 0.000 0.541 59 S N -0.729 114.923 115.700 -0.079 0.000 2.588 59 S HA 0.107 4.574 4.470 -0.005 0.000 0.245 59 S C 0.941 175.568 174.600 0.044 0.000 1.021 59 S CA -0.553 57.576 58.200 -0.118 0.000 1.006 59 S CB 0.435 63.346 63.200 -0.481 0.000 0.830 59 S HN 0.336 nan 8.310 nan 0.000 0.468 60 E N 1.444 121.729 120.200 0.143 0.000 2.409 60 E HA -0.154 4.194 4.350 -0.005 0.000 0.198 60 E C 1.671 178.331 176.600 0.099 0.000 1.024 60 E CA 0.767 57.246 56.400 0.132 0.000 0.861 60 E CB -0.078 29.680 29.700 0.097 0.000 0.788 60 E HN 0.716 nan 8.360 nan 0.000 0.521 61 H N 0.278 119.374 119.070 0.043 0.000 2.529 61 H HA 0.107 4.659 4.556 -0.005 0.000 0.277 61 H C 0.298 175.646 175.328 0.034 0.000 0.999 61 H CA 0.372 56.434 56.048 0.023 0.000 1.256 61 H CB -0.098 29.668 29.762 0.007 0.000 1.402 61 H HN -0.086 nan 8.280 nan 0.000 0.566 62 K N 2.215 122.418 120.400 -0.328 0.000 2.222 62 K HA 0.212 4.530 4.320 -0.005 0.000 0.243 62 K C 0.761 177.320 176.600 -0.069 0.000 1.160 62 K CA -0.279 55.902 56.287 -0.177 0.000 1.090 62 K CB 1.379 33.778 32.500 -0.168 0.000 1.694 62 K HN -0.017 nan 8.250 nan 0.000 0.361 63 V N 1.445 121.320 119.914 -0.065 0.000 2.358 63 V HA -0.284 3.833 4.120 -0.005 0.000 0.246 63 V C 2.002 178.046 176.094 -0.083 0.000 1.047 63 V CA 1.900 64.151 62.300 -0.082 0.000 1.035 63 V CB -0.448 31.349 31.823 -0.043 0.000 0.658 63 V HN 0.654 nan 8.190 nan 0.000 0.452 64 E N 1.050 121.224 120.200 -0.043 0.000 2.110 64 E HA -0.224 4.123 4.350 -0.005 0.000 0.193 64 E C 1.896 178.491 176.600 -0.009 0.000 0.988 64 E CA 1.314 57.699 56.400 -0.024 0.000 0.804 64 E CB -0.684 29.011 29.700 -0.007 0.000 0.745 64 E HN 0.465 nan 8.360 nan 0.000 0.458 65 L N 0.440 121.669 121.223 0.010 0.000 2.179 65 L HA 0.090 4.427 4.340 -0.005 0.000 0.208 65 L C 2.147 179.040 176.870 0.039 0.000 1.096 65 L CA 1.601 56.498 54.840 0.094 0.000 0.779 65 L CB -0.263 41.901 42.059 0.175 0.000 0.922 65 L HN 0.063 nan 8.230 nan 0.000 0.443 66 K N -0.594 119.632 120.400 -0.290 0.000 2.057 66 K HA -0.232 4.085 4.320 -0.005 0.000 0.206 66 K C 2.186 178.641 176.600 -0.241 0.000 1.050 66 K CA 1.314 57.157 56.287 -0.740 0.000 0.935 66 K CB 0.057 32.000 32.500 -0.929 0.000 0.715 66 K HN 0.047 nan 8.250 nan 0.000 0.439 67 K N 1.356 121.681 120.400 -0.124 0.000 2.097 67 K HA -0.107 4.210 4.320 -0.005 0.000 0.205 67 K C 1.858 178.476 176.600 0.031 0.000 1.050 67 K CA 1.450 57.712 56.287 -0.041 0.000 0.938 67 K CB 0.042 32.516 32.500 -0.044 0.000 0.718 67 K HN 0.013 nan 8.250 nan 0.000 0.442 68 K N -1.103 119.332 120.400 0.059 0.000 2.103 68 K HA -0.087 4.230 4.320 -0.005 0.000 0.204 68 K C 1.900 178.617 176.600 0.194 0.000 1.052 68 K CA 1.130 57.485 56.287 0.114 0.000 0.945 68 K CB -0.195 32.372 32.500 0.113 0.000 0.722 68 K HN 0.148 nan 8.250 nan 0.000 0.443 69 F N 1.816 121.815 119.950 0.082 0.000 2.206 69 F HA -0.135 4.390 4.527 -0.003 0.000 0.298 69 F C 1.789 177.658 175.800 0.115 0.000 1.090 69 F CA 1.474 59.563 58.000 0.148 0.000 1.323 69 F CB -0.184 38.993 39.000 0.297 0.000 1.028 69 F HN 0.084 nan 8.300 nan 0.000 0.492 70 D N -0.895 119.551 120.400 0.077 0.000 2.144 70 D HA -0.236 4.401 4.640 -0.005 0.000 0.200 70 D C 2.095 178.377 176.300 -0.029 0.000 0.978 70 D CA 1.485 55.485 54.000 0.000 0.000 0.833 70 D CB -0.285 40.536 40.800 0.034 0.000 0.961 70 D HN 0.454 nan 8.370 nan 0.000 0.470 71 H N -0.360 118.670 119.070 -0.067 0.000 2.357 71 H HA 0.039 4.592 4.556 -0.005 0.000 0.301 71 H C 2.076 177.349 175.328 -0.092 0.000 1.082 71 H CA 1.493 57.507 56.048 -0.057 0.000 1.342 71 H CB -0.204 29.541 29.762 -0.027 0.000 1.389 71 H HN 0.165 nan 8.280 nan 0.000 0.511 72 I N -0.905 119.593 120.570 -0.121 0.000 2.252 72 I HA -0.308 3.859 4.170 -0.005 0.000 0.245 72 I C 2.367 178.304 176.117 -0.300 0.000 1.102 72 I CA 0.872 62.049 61.300 -0.205 0.000 1.385 72 I CB -0.281 37.621 38.000 -0.162 0.000 1.064 72 I HN 0.388 nan 8.210 nan 0.000 0.414 73 C N 0.809 119.878 119.300 -0.384 0.000 2.425 73 C HA -0.137 4.320 4.460 -0.005 0.000 0.277 73 C C 2.654 177.512 174.990 -0.221 0.000 1.280 73 C CA 0.844 59.659 59.018 -0.338 0.000 1.744 73 C CB -0.937 26.615 27.740 -0.314 0.000 1.989 73 C HN 0.416 nan 8.230 nan 0.000 0.491 74 K N 0.351 120.637 120.400 -0.190 0.000 2.288 74 K HA -0.089 4.228 4.320 -0.005 0.000 0.201 74 K C 1.698 178.211 176.600 -0.145 0.000 1.048 74 K CA 0.975 57.179 56.287 -0.139 0.000 0.956 74 K CB -0.017 32.410 32.500 -0.122 0.000 0.746 74 K HN 0.277 nan 8.250 nan 0.000 0.461 75 K N -0.115 120.160 120.400 -0.208 0.000 2.367 75 K HA 0.003 4.321 4.320 -0.005 0.000 0.194 75 K C 1.584 178.115 176.600 -0.115 0.000 1.027 75 K CA 0.602 56.787 56.287 -0.169 0.000 1.075 75 K CB 0.352 32.713 32.500 -0.232 0.000 0.845 75 K HN 0.188 nan 8.250 nan 0.000 0.529 76 T N -1.459 113.011 114.554 -0.141 0.000 2.962 76 T HA -0.073 4.274 4.350 -0.005 0.000 0.270 76 T C 0.897 175.550 174.700 -0.078 0.000 1.088 76 T CA 0.402 62.420 62.100 -0.138 0.000 1.127 76 T CB -0.152 68.589 68.868 -0.211 0.000 0.883 76 T HN 0.064 nan 8.240 nan 0.000 0.493 77 M N 0.024 119.617 119.600 -0.012 0.000 2.537 77 M HA -0.099 4.378 4.480 -0.005 0.000 0.205 77 M C -0.610 175.731 176.300 0.069 0.000 0.450 77 M CA 0.360 55.767 55.300 0.177 0.000 0.553 77 M CB -2.324 30.391 32.600 0.191 0.000 2.046 77 M HN 0.502 nan 8.290 nan 0.000 0.797 78 I N -0.995 119.394 120.570 -0.302 0.000 2.404 78 I HA 0.453 4.620 4.170 -0.005 0.000 0.293 78 I C 1.422 176.893 176.117 -1.078 0.000 0.992 78 I CA 0.012 60.976 61.300 -0.561 0.000 1.149 78 I CB 1.910 39.664 38.000 -0.410 0.000 1.315 78 I HN 0.293 nan 8.210 nan 0.000 0.446 79 G N 5.563 113.351 108.800 -1.687 0.000 2.576 79 G HA2 0.129 4.086 3.960 -0.005 0.000 0.210 79 G HA3 0.129 4.086 3.960 -0.005 0.000 0.210 79 G C 0.238 174.666 174.900 -0.786 0.000 1.143 79 G CA 0.214 44.308 45.100 -1.677 0.000 0.819 79 G HN 0.619 nan 8.290 nan 0.000 0.534 80 K N -1.169 118.815 120.400 -0.695 0.000 2.575 80 K HA 0.732 5.050 4.320 -0.005 0.000 0.279 80 K C -1.459 174.815 176.600 -0.543 0.000 0.969 80 K CA -1.025 54.954 56.287 -0.514 0.000 0.868 80 K CB 1.775 33.975 32.500 -0.500 0.000 1.457 80 K HN 0.008 nan 8.250 nan 0.000 0.426 81 R N 0.606 120.779 120.500 -0.546 0.000 2.808 81 R HA 0.437 4.774 4.340 -0.005 0.000 0.272 81 R C -1.518 174.281 176.300 -0.835 0.000 0.995 81 R CA -0.933 54.788 56.100 -0.630 0.000 0.917 81 R CB 1.745 31.677 30.300 -0.613 0.000 1.217 81 R HN 0.562 nan 8.270 nan 0.000 0.471 82 Y N 0.724 120.606 120.300 -0.696 0.000 2.393 82 Y HA 0.540 5.086 4.550 -0.005 0.000 0.341 82 Y C -0.575 174.787 175.900 -0.898 0.000 0.988 82 Y CA -0.543 57.251 58.100 -0.511 0.000 1.078 82 Y CB 1.355 39.641 38.460 -0.290 0.000 1.203 82 Y HN 0.338 nan 8.280 nan 0.000 0.453 83 F N 0.862 120.740 119.950 -0.119 0.000 2.603 83 F HA 0.290 4.815 4.527 -0.004 0.000 0.317 83 F C 0.719 176.412 175.800 -0.179 0.000 1.066 83 F CA -1.450 56.292 58.000 -0.429 0.000 0.941 83 F CB 1.391 39.577 39.000 -1.358 0.000 1.291 83 F HN 0.522 nan 8.300 nan 0.000 0.472 84 N N 0.704 119.422 118.700 0.030 0.000 2.449 84 N HA -0.039 4.698 4.740 -0.005 0.000 0.191 84 N C -0.849 174.639 175.510 -0.038 0.000 1.161 84 N CA 0.309 53.403 53.050 0.074 0.000 0.863 84 N CB -0.486 38.020 38.487 0.032 0.000 0.980 84 N HN 0.655 nan 8.380 nan 0.000 0.458 85 Y N -1.427 118.862 120.300 -0.019 0.000 2.581 85 Y HA 0.677 5.225 4.550 -0.002 0.000 0.345 85 Y C -0.892 174.982 175.900 -0.044 0.000 1.036 85 Y CA -1.525 56.431 58.100 -0.239 0.000 1.042 85 Y CB 1.042 39.455 38.460 -0.079 0.000 1.289 85 Y HN -0.106 nan 8.280 nan 0.000 0.471 86 D N -0.482 119.969 120.400 0.086 0.000 2.727 86 D HA 0.244 4.881 4.640 -0.005 0.000 0.264 86 D C 0.153 176.655 176.300 0.338 0.000 1.101 86 D CA -0.789 53.297 54.000 0.143 0.000 1.122 86 D CB 0.785 41.447 40.800 -0.231 0.000 1.390 86 D HN 0.723 nan 8.370 nan 0.000 0.606 87 E N -0.561 119.755 120.200 0.193 0.000 2.150 87 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 87 E C 1.447 178.135 176.600 0.147 0.000 0.985 87 E CA 0.840 57.341 56.400 0.169 0.000 0.814 87 E CB 0.144 29.888 29.700 0.073 0.000 0.752 87 E HN 0.590 nan 8.360 nan 0.000 0.466 88 E N 0.187 120.469 120.200 0.137 0.000 2.072 88 E HA -0.185 4.162 4.350 -0.005 0.000 0.191 88 E C 1.732 178.435 176.600 0.172 0.000 0.985 88 E CA 0.633 57.108 56.400 0.123 0.000 0.801 88 E CB -0.051 29.717 29.700 0.112 0.000 0.750 88 E HN 0.189 nan 8.360 nan 0.000 0.452 89 F N 0.985 120.991 119.950 0.094 0.000 2.146 89 F HA -0.101 4.424 4.527 -0.004 0.000 0.298 89 F C 1.873 177.785 175.800 0.187 0.000 1.096 89 F CA 1.133 59.225 58.000 0.153 0.000 1.275 89 F CB 0.022 39.140 39.000 0.196 0.000 1.008 89 F HN 0.001 nan 8.300 nan 0.000 0.480 90 L N -0.004 121.421 121.223 0.337 0.000 2.265 90 L HA -0.210 4.127 4.340 -0.005 0.000 0.215 90 L C 2.128 179.045 176.870 0.078 0.000 1.117 90 L CA 1.201 56.151 54.840 0.184 0.000 0.782 90 L CB -0.600 41.522 42.059 0.105 0.000 0.914 90 L HN 0.102 nan 8.230 nan 0.000 0.441 91 K N 0.144 120.565 120.400 0.035 0.000 2.288 91 K HA -0.112 4.205 4.320 -0.005 0.000 0.201 91 K C 1.797 178.330 176.600 -0.111 0.000 1.048 91 K CA 0.794 57.065 56.287 -0.027 0.000 0.956 91 K CB 0.076 32.566 32.500 -0.017 0.000 0.746 91 K HN 0.310 nan 8.250 nan 0.000 0.461 92 K N -0.164 120.108 120.400 -0.213 0.000 2.418 92 K HA -0.028 4.289 4.320 -0.005 0.000 0.195 92 K C -0.205 175.995 176.600 -0.666 0.000 1.035 92 K CA 0.653 56.657 56.287 -0.473 0.000 1.003 92 K CB 0.317 32.394 32.500 -0.706 0.000 0.793 92 K HN 0.107 nan 8.250 nan 0.000 0.494 93 Y N 0.822 121.027 120.300 -0.159 0.000 2.748 93 Y HA 0.182 4.727 4.550 -0.008 0.000 0.359 93 Y C -1.889 173.954 175.900 -0.095 0.000 1.030 93 Y CA -2.363 55.661 58.100 -0.126 0.000 1.169 93 Y CB 0.990 39.368 38.460 -0.135 0.000 1.127 93 Y HN -0.028 nan 8.280 nan 0.000 0.644 94 P HA -0.143 nan 4.420 nan 0.000 0.226 94 P C 0.713 178.013 177.300 0.001 0.000 1.153 94 P CA 1.308 64.403 63.100 -0.008 0.000 0.777 94 P CB 0.466 32.147 31.700 -0.031 0.000 0.794 95 N N 0.721 119.434 118.700 0.021 0.000 2.300 95 N HA -0.084 4.654 4.740 -0.005 0.000 0.179 95 N C 1.847 177.355 175.510 -0.002 0.000 1.016 95 N CA 0.826 53.883 53.050 0.012 0.000 0.876 95 N CB -1.263 37.237 38.487 0.021 0.000 0.979 95 N HN 0.230 nan 8.380 nan 0.000 0.432 96 I N 1.363 121.938 120.570 0.008 0.000 2.353 96 I HA -0.150 4.017 4.170 -0.005 0.000 0.248 96 I C 1.850 177.934 176.117 -0.056 0.000 1.119 96 I CA 1.533 62.807 61.300 -0.042 0.000 1.417 96 I CB -0.424 37.524 38.000 -0.086 0.000 1.078 96 I HN 0.289 nan 8.210 nan 0.000 0.421 97 T N -1.981 112.546 114.554 -0.045 0.000 3.148 97 T HA 0.065 4.413 4.350 -0.005 0.000 0.253 97 T C 0.963 175.623 174.700 -0.067 0.000 1.134 97 T CA 0.160 62.219 62.100 -0.067 0.000 1.051 97 T CB -0.464 68.364 68.868 -0.067 0.000 0.959 97 T HN 0.340 nan 8.240 nan 0.000 0.525 98 S N -0.380 115.300 115.700 -0.034 0.000 2.666 98 S HA 0.461 4.928 4.470 -0.005 0.000 0.279 98 S C 0.666 175.288 174.600 0.038 0.000 1.149 98 S CA -0.831 57.367 58.200 -0.005 0.000 1.020 98 S CB 0.547 63.750 63.200 0.004 0.000 1.127 98 S HN 0.198 nan 8.310 nan 0.000 0.537 99 Y N 1.212 121.483 120.300 -0.048 0.000 2.239 99 Y HA 0.155 4.703 4.550 -0.002 0.000 0.293 99 Y C 1.223 177.125 175.900 0.003 0.000 1.126 99 Y CA 1.750 59.834 58.100 -0.028 0.000 1.128 99 Y CB -0.144 38.304 38.460 -0.021 0.000 1.066 99 Y HN 0.795 nan 8.280 nan 0.000 0.516 100 D N -0.667 119.668 120.400 -0.109 0.000 2.571 100 D HA 0.117 4.754 4.640 -0.005 0.000 0.239 100 D C -0.482 175.781 176.300 -0.061 0.000 1.267 100 D CA -0.163 53.736 54.000 -0.168 0.000 0.823 100 D CB -0.639 40.098 40.800 -0.105 0.000 1.056 100 D HN 0.326 nan 8.370 nan 0.000 0.494 101 E N 1.119 121.297 120.200 -0.037 0.000 2.349 101 E HA 0.288 4.635 4.350 -0.005 0.000 0.265 101 E C -2.349 174.234 176.600 -0.028 0.000 1.064 101 E CA -1.891 54.498 56.400 -0.019 0.000 0.886 101 E CB 0.745 30.440 29.700 -0.008 0.000 1.036 101 E HN 0.016 nan 8.360 nan 0.000 0.413 102 P HA -0.065 nan 4.420 nan 0.000 0.262 102 P C -0.256 177.037 177.300 -0.012 0.000 1.199 102 P CA 0.614 63.704 63.100 -0.016 0.000 0.763 102 P CB 0.495 32.189 31.700 -0.009 0.000 0.790 103 S N 1.573 117.262 115.700 -0.019 0.000 2.820 103 S HA 0.039 4.506 4.470 -0.005 0.000 0.265 103 S C 1.171 175.757 174.600 -0.024 0.000 1.043 103 S CA -0.308 57.882 58.200 -0.016 0.000 1.245 103 S CB -0.723 62.459 63.200 -0.030 0.000 1.187 103 S HN 0.224 nan 8.310 nan 0.000 0.673 104 L N 3.236 124.445 121.223 -0.023 0.000 2.012 104 L HA 0.004 4.341 4.340 -0.005 0.000 0.210 104 L C 1.838 178.695 176.870 -0.022 0.000 1.073 104 L CA 2.133 56.957 54.840 -0.026 0.000 0.748 104 L CB -1.004 41.041 42.059 -0.022 0.000 0.891 104 L HN 0.230 nan 8.230 nan 0.000 0.431 105 N N 0.161 118.855 118.700 -0.009 0.000 2.061 105 N HA -0.204 4.533 4.740 -0.005 0.000 0.193 105 N C 1.556 177.071 175.510 0.009 0.000 1.030 105 N CA 1.747 54.798 53.050 0.001 0.000 0.856 105 N CB -0.562 37.932 38.487 0.011 0.000 1.023 105 N HN 0.445 nan 8.380 nan 0.000 0.424 106 D N 0.269 120.678 120.400 0.015 0.000 2.144 106 D HA -0.047 4.590 4.640 -0.005 0.000 0.200 106 D C 2.007 178.245 176.300 -0.103 0.000 0.978 106 D CA 0.714 54.720 54.000 0.010 0.000 0.833 106 D CB -0.078 40.770 40.800 0.080 0.000 0.961 106 D HN 0.297 nan 8.370 nan 0.000 0.470 107 R N 0.319 120.762 120.500 -0.095 0.000 2.092 107 R HA -0.038 4.299 4.340 -0.005 0.000 0.231 107 R C 2.316 178.585 176.300 -0.051 0.000 1.119 107 R CA 0.776 56.818 56.100 -0.096 0.000 0.970 107 R CB -0.039 30.217 30.300 -0.073 0.000 0.864 107 R HN 0.198 nan 8.270 nan 0.000 0.440 108 Q N 0.634 120.413 119.800 -0.034 0.000 2.079 108 Q HA -0.143 4.194 4.340 -0.005 0.000 0.200 108 Q C 1.462 177.463 176.000 0.002 0.000 0.974 108 Q CA 1.269 57.060 55.803 -0.020 0.000 0.840 108 Q CB -0.133 28.592 28.738 -0.023 0.000 0.898 108 Q HN 0.328 nan 8.270 nan 0.000 0.430 109 D N 0.325 120.731 120.400 0.011 0.000 2.221 109 D HA -0.094 4.543 4.640 -0.005 0.000 0.204 109 D C 1.865 178.200 176.300 0.059 0.000 0.982 109 D CA 0.824 54.849 54.000 0.042 0.000 0.857 109 D CB -0.010 40.831 40.800 0.067 0.000 0.934 109 D HN 0.285 nan 8.370 nan 0.000 0.475 110 I N -0.377 120.213 120.570 0.034 0.000 2.385 110 I HA -0.147 4.020 4.170 -0.005 0.000 0.244 110 I C 2.212 178.368 176.117 0.065 0.000 1.089 110 I CA 0.367 61.709 61.300 0.070 0.000 1.410 110 I CB 0.055 38.076 38.000 0.036 0.000 1.117 110 I HN 0.009 nan 8.210 nan 0.000 0.429 111 C N 0.120 119.443 119.300 0.038 0.000 2.457 111 C HA -0.051 4.406 4.460 -0.005 0.000 0.278 111 C C 2.877 177.899 174.990 0.053 0.000 1.309 111 C CA 0.144 59.190 59.018 0.046 0.000 1.735 111 C CB -0.507 27.249 27.740 0.026 0.000 1.992 111 C HN 0.315 nan 8.230 nan 0.000 0.493 112 V N 2.523 122.459 119.914 0.037 0.000 2.287 112 V HA -0.153 3.964 4.120 -0.005 0.000 0.248 112 V C 0.185 176.306 176.094 0.045 0.000 1.053 112 V CA 2.633 64.956 62.300 0.039 0.000 1.027 112 V CB -1.631 30.206 31.823 0.023 0.000 0.646 112 V HN 0.499 nan 8.190 nan 0.000 0.447 113 P HA 0.082 nan 4.420 nan 0.000 0.232 113 P C 1.683 179.018 177.300 0.059 0.000 1.170 113 P CA 1.432 64.563 63.100 0.051 0.000 0.824 113 P CB 0.104 31.841 31.700 0.060 0.000 0.896 114 G N 0.884 109.727 108.800 0.072 0.000 2.402 114 G HA2 -0.152 3.806 3.960 -0.005 0.000 0.216 114 G HA3 -0.152 3.806 3.960 -0.005 0.000 0.216 114 G C 1.645 176.600 174.900 0.091 0.000 1.162 114 G CA 0.582 45.729 45.100 0.079 0.000 0.777 114 G HN 0.109 nan 8.290 nan 0.000 0.539 115 V N 2.436 122.417 119.914 0.112 0.000 2.261 115 V HA -0.094 4.023 4.120 -0.005 0.000 0.246 115 V C 0.388 176.639 176.094 0.261 0.000 1.047 115 V CA 2.257 64.667 62.300 0.183 0.000 1.015 115 V CB -0.946 31.011 31.823 0.223 0.000 0.642 115 V HN 0.337 nan 8.190 nan 0.000 0.446 116 P HA -0.087 nan 4.420 nan 0.000 0.223 116 P C 1.502 178.864 177.300 0.105 0.000 1.151 116 P CA 1.816 64.950 63.100 0.057 0.000 0.787 116 P CB 0.044 31.619 31.700 -0.209 0.000 0.788 117 A N 0.289 123.155 122.820 0.075 0.000 1.873 117 A HA -0.143 4.174 4.320 -0.005 0.000 0.215 117 A C 2.202 179.821 177.584 0.059 0.000 1.186 117 A CA 1.354 53.424 52.037 0.055 0.000 0.616 117 A CB -1.577 17.451 19.000 0.047 0.000 0.823 117 A HN 0.173 nan 8.150 nan 0.000 0.442 118 L N 0.068 121.336 121.223 0.075 0.000 2.093 118 L HA 0.049 4.386 4.340 -0.005 0.000 0.208 118 L C 2.371 179.269 176.870 0.046 0.000 1.085 118 L CA 2.174 57.042 54.840 0.047 0.000 0.755 118 L CB -0.994 41.094 42.059 0.049 0.000 0.904 118 L HN 0.296 nan 8.230 nan 0.000 0.435 119 G N -1.862 107.014 108.800 0.126 0.000 2.418 119 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.217 119 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.217 119 G C 1.446 176.398 174.900 0.088 0.000 1.158 119 G CA 1.161 46.330 45.100 0.115 0.000 0.771 119 G HN 0.416 nan 8.290 nan 0.000 0.545 120 T N 0.837 115.456 114.554 0.108 0.000 2.788 120 T HA -0.057 4.290 4.350 -0.005 0.000 0.268 120 T C 2.168 176.869 174.700 0.003 0.000 1.044 120 T CA 1.460 63.591 62.100 0.052 0.000 1.139 120 T CB -0.143 68.747 68.868 0.037 0.000 0.867 120 T HN 0.485 nan 8.240 nan 0.000 0.454 121 E N 1.001 121.194 120.200 -0.012 0.000 2.077 121 E HA -0.075 4.272 4.350 -0.005 0.000 0.193 121 E C 2.529 179.084 176.600 -0.075 0.000 0.989 121 E CA 1.046 57.417 56.400 -0.047 0.000 0.800 121 E CB -0.181 29.482 29.700 -0.062 0.000 0.746 121 E HN 0.488 nan 8.360 nan 0.000 0.452 122 A N 1.341 124.110 122.820 -0.085 0.000 1.929 122 A HA -0.009 4.308 4.320 -0.005 0.000 0.216 122 A C 2.370 179.891 177.584 -0.103 0.000 1.176 122 A CA 1.388 53.350 52.037 -0.126 0.000 0.628 122 A CB -0.490 18.421 19.000 -0.148 0.000 0.816 122 A HN 0.279 nan 8.150 nan 0.000 0.444 123 A N -0.449 122.331 122.820 -0.067 0.000 1.902 123 A HA -0.008 4.309 4.320 -0.005 0.000 0.217 123 A C 2.210 179.776 177.584 -0.031 0.000 1.181 123 A CA 1.745 53.753 52.037 -0.049 0.000 0.623 123 A CB -0.918 18.073 19.000 -0.014 0.000 0.818 123 A HN 0.358 nan 8.150 nan 0.000 0.443 124 V N 0.215 120.113 119.914 -0.027 0.000 2.287 124 V HA -0.299 3.818 4.120 -0.005 0.000 0.248 124 V C 2.464 178.547 176.094 -0.019 0.000 1.053 124 V CA 2.458 64.748 62.300 -0.016 0.000 1.027 124 V CB -0.638 31.172 31.823 -0.023 0.000 0.646 124 V HN 0.573 nan 8.190 nan 0.000 0.447 125 K N 0.021 120.393 120.400 -0.048 0.000 2.097 125 K HA -0.063 4.254 4.320 -0.005 0.000 0.205 125 K C 2.261 178.838 176.600 -0.038 0.000 1.050 125 K CA 1.334 57.588 56.287 -0.054 0.000 0.938 125 K CB -0.342 32.100 32.500 -0.096 0.000 0.718 125 K HN 0.484 nan 8.250 nan 0.000 0.442 126 A N 1.368 124.158 122.820 -0.049 0.000 1.897 126 A HA -0.094 4.223 4.320 -0.005 0.000 0.215 126 A C 2.091 179.703 177.584 0.047 0.000 1.181 126 A CA 1.125 53.137 52.037 -0.042 0.000 0.620 126 A CB -0.457 18.483 19.000 -0.100 0.000 0.821 126 A HN 0.147 nan 8.150 nan 0.000 0.443 127 I N -0.490 120.129 120.570 0.082 0.000 2.315 127 I HA -0.210 3.957 4.170 -0.005 0.000 0.248 127 I C 2.400 178.648 176.117 0.218 0.000 1.117 127 I CA 1.285 62.733 61.300 0.247 0.000 1.404 127 I CB -0.366 37.756 38.000 0.203 0.000 1.071 127 I HN 0.387 nan 8.210 nan 0.000 0.419 128 E N 0.534 120.792 120.200 0.097 0.000 2.110 128 E HA -0.259 4.088 4.350 -0.005 0.000 0.193 128 E C 2.103 178.735 176.600 0.053 0.000 0.988 128 E CA 1.082 57.512 56.400 0.050 0.000 0.804 128 E CB -0.054 29.654 29.700 0.013 0.000 0.745 128 E HN 0.449 nan 8.360 nan 0.000 0.458 129 E N 0.101 120.342 120.200 0.068 0.000 2.072 129 E HA -0.193 4.154 4.350 -0.005 0.000 0.191 129 E C 1.823 178.498 176.600 0.125 0.000 0.985 129 E CA 0.835 57.273 56.400 0.063 0.000 0.801 129 E CB -0.120 29.602 29.700 0.036 0.000 0.750 129 E HN 0.292 nan 8.360 nan 0.000 0.452 130 W N 0.898 122.169 121.300 -0.049 0.000 2.338 130 W HA -0.139 4.518 4.660 -0.004 0.000 0.304 130 W C 1.516 178.014 176.519 -0.035 0.000 1.212 130 W CA 2.737 60.056 57.345 -0.045 0.000 1.264 130 W CB -0.533 28.902 29.460 -0.041 0.000 1.142 130 W HN 0.333 nan 8.180 nan 0.000 0.512 131 G N 0.267 109.033 108.800 -0.057 0.000 2.179 131 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.260 131 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.260 131 G C 0.698 175.353 174.900 -0.409 0.000 0.977 131 G CA 0.296 45.273 45.100 -0.206 0.000 0.641 131 G HN 0.414 nan 8.290 nan 0.000 0.533 132 R N 0.631 120.615 120.500 -0.860 0.000 2.573 132 R HA 0.499 4.836 4.340 -0.005 0.000 0.272 132 R C -2.411 173.520 176.300 -0.615 0.000 1.009 132 R CA -1.827 53.703 56.100 -0.949 0.000 1.059 132 R CB 0.579 29.899 30.300 -1.633 0.000 1.112 132 R HN 0.063 nan 8.270 nan 0.000 0.517 133 P HA -0.037 nan 4.420 nan 0.000 0.269 133 P C -0.085 177.211 177.300 -0.006 0.000 1.209 133 P CA 0.042 63.059 63.100 -0.138 0.000 0.776 133 P CB 0.556 32.200 31.700 -0.093 0.000 0.876 134 K N 0.684 121.120 120.400 0.060 0.000 2.360 134 K HA -0.120 4.197 4.320 -0.005 0.000 0.201 134 K C 1.382 178.044 176.600 0.102 0.000 1.046 134 K CA 1.675 58.046 56.287 0.140 0.000 0.945 134 K CB -0.543 31.992 32.500 0.058 0.000 0.750 134 K HN 0.387 nan 8.250 nan 0.000 0.464 135 S N 0.989 116.710 115.700 0.036 0.000 2.447 135 S HA -0.066 4.401 4.470 -0.005 0.000 0.233 135 S C 1.297 176.034 174.600 0.229 0.000 1.006 135 S CA 0.583 58.815 58.200 0.052 0.000 0.957 135 S CB -0.048 63.179 63.200 0.044 0.000 0.773 135 S HN 0.308 nan 8.310 nan 0.000 0.507 136 E N 0.903 121.237 120.200 0.223 0.000 2.489 136 E HA 0.296 4.643 4.350 -0.005 0.000 0.193 136 E C 0.172 176.990 176.600 0.364 0.000 1.057 136 E CA -0.073 56.499 56.400 0.286 0.000 0.866 136 E CB -0.163 29.683 29.700 0.244 0.000 0.916 136 E HN 0.644 nan 8.360 nan 0.000 0.500 137 I N 2.150 122.909 120.570 0.314 0.000 2.396 137 I HA -0.028 4.139 4.170 -0.005 0.000 0.289 137 I C 1.516 177.731 176.117 0.163 0.000 1.056 137 I CA 0.171 61.582 61.300 0.185 0.000 1.365 137 I CB 1.052 39.120 38.000 0.112 0.000 1.407 137 I HN -0.055 nan 8.210 nan 0.000 0.509 138 T N 0.861 115.516 114.554 0.168 0.000 2.990 138 T HA 0.182 4.529 4.350 -0.005 0.000 0.249 138 T C 0.382 175.066 174.700 -0.027 0.000 1.039 138 T CA 0.196 62.366 62.100 0.117 0.000 1.036 138 T CB 0.034 69.029 68.868 0.211 0.000 0.994 138 T HN 0.505 nan 8.240 nan 0.000 0.489 139 H N 0.056 119.179 119.070 0.087 0.000 2.717 139 H HA 0.750 5.303 4.556 -0.005 0.000 0.366 139 H C -1.579 173.818 175.328 0.115 0.000 1.132 139 H CA -1.031 55.106 56.048 0.149 0.000 1.180 139 H CB 2.013 31.853 29.762 0.129 0.000 1.678 139 H HN 0.160 nan 8.280 nan 0.000 0.537 140 L N 2.844 124.245 121.223 0.296 0.000 2.406 140 L HA 0.579 4.916 4.340 -0.005 0.000 0.272 140 L C -1.579 175.472 176.870 0.301 0.000 0.980 140 L CA -0.613 54.351 54.840 0.207 0.000 0.831 140 L CB 1.536 43.675 42.059 0.134 0.000 1.253 140 L HN 0.490 nan 8.230 nan 0.000 0.406 141 V N 6.106 126.129 119.914 0.181 0.000 2.313 141 V HA 0.405 4.522 4.120 -0.005 0.000 0.278 141 V C -0.557 175.562 176.094 0.043 0.000 1.017 141 V CA -0.326 62.054 62.300 0.133 0.000 0.823 141 V CB 0.975 32.786 31.823 -0.021 0.000 1.010 141 V HN 0.656 nan 8.190 nan 0.000 0.443 142 F N 4.970 124.881 119.950 -0.064 0.000 2.443 142 F HA 0.707 5.231 4.527 -0.005 0.000 0.335 142 F C -0.076 175.626 175.800 -0.164 0.000 1.104 142 F CA -0.383 57.553 58.000 -0.106 0.000 1.013 142 F CB 1.353 40.296 39.000 -0.095 0.000 1.136 142 F HN 0.563 nan 8.300 nan 0.000 0.470 143 C N 5.391 124.401 119.300 -0.484 0.000 2.431 143 C HA 0.841 5.298 4.460 -0.005 0.000 0.321 143 C C -0.814 174.042 174.990 -0.224 0.000 1.202 143 C CA 0.012 58.861 59.018 -0.281 0.000 1.398 143 C CB 0.606 28.151 27.740 -0.324 0.000 2.047 143 C HN 0.986 nan 8.230 nan 0.000 0.465 144 T N 2.846 117.420 114.554 0.034 0.000 2.957 144 T HA 0.437 4.784 4.350 -0.005 0.000 0.336 144 T C 0.070 174.846 174.700 0.127 0.000 1.462 144 T CA -0.199 61.963 62.100 0.104 0.000 1.073 144 T CB 1.580 70.629 68.868 0.302 0.000 1.319 144 T HN 0.609 nan 8.240 nan 0.000 0.485 145 S N 1.246 116.953 115.700 0.012 0.000 2.578 145 S HA 0.255 4.722 4.470 -0.005 0.000 0.231 145 S C 0.011 174.587 174.600 -0.041 0.000 0.994 145 S CA -0.246 57.935 58.200 -0.032 0.000 0.956 145 S CB 0.039 63.167 63.200 -0.120 0.000 0.870 145 S HN 0.757 nan 8.310 nan 0.000 0.494 146 C N 2.941 122.242 119.300 0.001 0.000 2.317 146 C HA 0.770 5.228 4.460 -0.005 0.000 0.306 146 C C 0.855 175.851 174.990 0.010 0.000 1.087 146 C CA -0.928 58.085 59.018 -0.007 0.000 1.529 146 C CB -0.777 26.965 27.740 0.004 0.000 1.880 146 C HN 0.625 nan 8.230 nan 0.000 0.417 147 G N 2.146 110.911 108.800 -0.060 0.000 2.788 147 G HA2 0.271 4.228 3.960 -0.005 0.000 0.686 147 G HA3 0.271 4.228 3.960 -0.005 0.000 0.686 147 G C -1.048 173.691 174.900 -0.268 0.000 1.147 147 G CA -0.254 44.790 45.100 -0.094 0.000 0.755 147 G HN 1.716 nan 8.290 nan 0.000 0.634 148 V N -1.362 118.346 119.914 -0.344 0.000 2.841 148 V HA 0.985 5.102 4.120 -0.005 0.000 0.310 148 V C -0.483 175.481 176.094 -0.218 0.000 1.090 148 V CA -0.433 61.489 62.300 -0.630 0.000 0.930 148 V CB 2.189 33.592 31.823 -0.701 0.000 1.014 148 V HN 1.307 nan 8.190 nan 0.000 0.425 149 D N 2.554 122.923 120.400 -0.052 0.000 2.653 149 D HA 0.678 5.315 4.640 -0.005 0.000 0.258 149 D C -1.319 175.017 176.300 0.061 0.000 1.252 149 D CA -0.461 53.548 54.000 0.015 0.000 0.777 149 D CB 2.280 43.095 40.800 0.024 0.000 1.339 149 D HN 0.754 nan 8.370 nan 0.000 0.422 150 M N 2.344 121.941 119.600 -0.005 0.000 2.093 150 M HA 0.399 4.876 4.480 -0.005 0.000 0.297 150 M C -2.270 173.954 176.300 -0.126 0.000 0.938 150 M CA -1.461 53.811 55.300 -0.048 0.000 0.920 150 M CB 2.029 34.607 32.600 -0.037 0.000 1.517 150 M HN 0.165 nan 8.290 nan 0.000 0.427 151 P HA 0.206 nan 4.420 nan 0.000 0.271 151 P C -0.393 176.838 177.300 -0.115 0.000 1.216 151 P CA -0.229 62.671 63.100 -0.332 0.000 0.771 151 P CB 0.676 31.795 31.700 -0.969 0.000 0.864 152 S N 1.559 117.247 115.700 -0.019 0.000 2.598 152 S HA 0.177 4.644 4.470 -0.005 0.000 0.256 152 S C 1.590 176.189 174.600 -0.002 0.000 1.350 152 S CA -0.114 58.124 58.200 0.063 0.000 0.984 152 S CB -0.012 63.176 63.200 -0.019 0.000 0.930 152 S HN 0.607 nan 8.310 nan 0.000 0.577 153 A N 1.106 123.868 122.820 -0.097 0.000 2.024 153 A HA -0.167 4.151 4.320 -0.005 0.000 0.220 153 A C 1.924 179.043 177.584 -0.774 0.000 1.164 153 A CA 1.682 53.456 52.037 -0.438 0.000 0.643 153 A CB -1.138 17.573 19.000 -0.481 0.000 0.806 153 A HN 0.967 nan 8.150 nan 0.000 0.451 154 D N -0.794 119.332 120.400 -0.457 0.000 2.117 154 D HA -0.208 4.429 4.640 -0.005 0.000 0.198 154 D C 1.786 178.014 176.300 -0.119 0.000 0.982 154 D CA 1.342 55.205 54.000 -0.228 0.000 0.828 154 D CB -0.825 39.948 40.800 -0.044 0.000 0.967 154 D HN 0.475 nan 8.370 nan 0.000 0.464 155 F N 1.658 121.494 119.950 -0.189 0.000 2.102 155 F HA -0.178 4.347 4.527 -0.004 0.000 0.298 155 F C 2.402 178.126 175.800 -0.128 0.000 1.105 155 F CA 1.502 59.428 58.000 -0.123 0.000 1.239 155 F CB -0.150 38.793 39.000 -0.095 0.000 0.991 155 F HN -0.210 nan 8.300 nan 0.000 0.474 156 Q N -0.198 119.600 119.800 -0.004 0.000 2.124 156 Q HA -0.231 4.107 4.340 -0.005 0.000 0.202 156 Q C 2.629 178.509 176.000 -0.199 0.000 0.977 156 Q CA 1.629 57.375 55.803 -0.096 0.000 0.850 156 Q CB -1.584 27.137 28.738 -0.030 0.000 0.901 156 Q HN 0.623 nan 8.270 nan 0.000 0.429 157 C N 0.666 119.815 119.300 -0.251 0.000 2.453 157 C HA 0.021 4.478 4.460 -0.005 0.000 0.277 157 C C 2.881 177.808 174.990 -0.105 0.000 1.262 157 C CA 0.994 59.929 59.018 -0.138 0.000 1.718 157 C CB -1.038 26.668 27.740 -0.056 0.000 2.031 157 C HN 0.572 nan 8.230 nan 0.000 0.480 158 A N 0.069 122.800 122.820 -0.149 0.000 1.933 158 A HA -0.202 4.116 4.320 -0.005 0.000 0.218 158 A C 2.317 179.775 177.584 -0.210 0.000 1.175 158 A CA 2.029 53.977 52.037 -0.149 0.000 0.628 158 A CB -0.724 18.180 19.000 -0.159 0.000 0.814 158 A HN 0.771 nan 8.150 nan 0.000 0.444 159 K N -0.339 119.862 120.400 -0.333 0.000 2.057 159 K HA -0.015 4.302 4.320 -0.005 0.000 0.206 159 K C 1.832 178.327 176.600 -0.176 0.000 1.050 159 K CA 1.224 57.314 56.287 -0.328 0.000 0.935 159 K CB -0.271 31.942 32.500 -0.479 0.000 0.715 159 K HN 0.478 nan 8.250 nan 0.000 0.439 160 L N 0.845 121.987 121.223 -0.135 0.000 2.141 160 L HA -0.132 4.205 4.340 -0.005 0.000 0.209 160 L C 2.171 179.006 176.870 -0.058 0.000 1.094 160 L CA 0.751 55.546 54.840 -0.074 0.000 0.763 160 L CB -0.148 41.882 42.059 -0.048 0.000 0.908 160 L HN 0.201 nan 8.230 nan 0.000 0.437 161 L N -0.595 120.591 121.223 -0.061 0.000 2.418 161 L HA 0.123 4.460 4.340 -0.005 0.000 0.218 161 L C 1.289 178.125 176.870 -0.057 0.000 1.125 161 L CA 0.506 55.320 54.840 -0.042 0.000 0.835 161 L CB -0.358 41.686 42.059 -0.025 0.000 0.953 161 L HN 0.435 nan 8.230 nan 0.000 0.454 162 G N 1.040 109.790 108.800 -0.083 0.000 2.256 162 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.272 162 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.272 162 G C 0.126 174.963 174.900 -0.104 0.000 1.076 162 G CA -0.138 44.907 45.100 -0.092 0.000 0.882 162 G HN 0.186 nan 8.290 nan 0.000 0.497 163 L N -0.918 120.249 121.223 -0.094 0.000 2.475 163 L HA 0.383 4.720 4.340 -0.005 0.000 0.253 163 L C 1.471 178.300 176.870 -0.068 0.000 1.198 163 L CA -0.985 53.808 54.840 -0.079 0.000 0.814 163 L CB 0.328 42.370 42.059 -0.029 0.000 1.134 163 L HN 0.298 nan 8.230 nan 0.000 0.478 164 H N -0.484 118.576 119.070 -0.018 0.000 2.871 164 H HA -0.025 4.528 4.556 -0.005 0.000 0.355 164 H C 0.895 176.203 175.328 -0.033 0.000 1.092 164 H CA 0.339 56.376 56.048 -0.019 0.000 1.420 164 H CB 1.131 30.890 29.762 -0.005 0.000 1.400 164 H HN 0.751 nan 8.280 nan 0.000 0.604 165 A N 2.950 125.856 122.820 0.142 0.000 1.978 165 A HA -0.225 4.092 4.320 -0.005 0.000 0.220 165 A C 1.623 179.224 177.584 0.029 0.000 1.170 165 A CA 1.704 53.774 52.037 0.054 0.000 0.636 165 A CB -0.314 18.715 19.000 0.048 0.000 0.810 165 A HN 0.871 nan 8.150 nan 0.000 0.448 166 N N -0.283 118.429 118.700 0.020 0.000 2.327 166 N HA 0.157 4.894 4.740 -0.005 0.000 0.231 166 N C -0.491 174.997 175.510 -0.038 0.000 1.130 166 N CA -0.202 52.835 53.050 -0.021 0.000 0.845 166 N CB -0.460 37.998 38.487 -0.049 0.000 1.073 166 N HN 0.079 nan 8.380 nan 0.000 0.496 167 V N 1.475 121.383 119.914 -0.011 0.000 2.521 167 V HA 0.026 4.143 4.120 -0.005 0.000 0.286 167 V C 0.105 176.149 176.094 -0.082 0.000 1.034 167 V CA -0.433 61.846 62.300 -0.035 0.000 1.045 167 V CB 0.198 32.031 31.823 0.016 0.000 0.974 167 V HN 0.305 nan 8.190 nan 0.000 0.480 168 N N 5.254 123.849 118.700 -0.175 0.000 2.405 168 N HA 0.215 4.952 4.740 -0.005 0.000 0.260 168 N C -0.248 175.221 175.510 -0.067 0.000 1.152 168 N CA 0.103 53.052 53.050 -0.168 0.000 0.948 168 N CB 0.508 38.866 38.487 -0.215 0.000 1.111 168 N HN 0.600 nan 8.380 nan 0.000 0.485 169 K N 2.115 122.382 120.400 -0.221 0.000 2.156 169 K HA 0.425 4.742 4.320 -0.005 0.000 0.254 169 K C -0.979 175.319 176.600 -0.504 0.000 0.950 169 K CA -0.591 55.602 56.287 -0.157 0.000 0.849 169 K CB 1.376 33.845 32.500 -0.052 0.000 1.100 169 K HN 0.363 nan 8.250 nan 0.000 0.434 170 Y N 0.267 120.621 120.300 0.090 0.000 2.329 170 Y HA 0.252 4.799 4.550 -0.005 0.000 0.328 170 Y C -0.572 175.342 175.900 0.024 0.000 0.992 170 Y CA -0.974 57.197 58.100 0.117 0.000 1.151 170 Y CB 1.631 40.237 38.460 0.244 0.000 1.150 170 Y HN 0.532 nan 8.280 nan 0.000 0.450 171 C N 6.373 125.687 119.300 0.024 0.000 2.251 171 C HA 0.604 5.061 4.460 -0.005 0.000 0.323 171 C C 0.068 174.962 174.990 -0.160 0.000 1.241 171 C CA -0.739 58.185 59.018 -0.158 0.000 1.601 171 C CB -1.398 26.105 27.740 -0.396 0.000 2.251 171 C HN 0.791 nan 8.230 nan 0.000 0.488 172 I N 7.456 127.926 120.570 -0.167 0.000 2.313 172 I HA 0.234 4.401 4.170 -0.005 0.000 0.286 172 I C -0.722 175.380 176.117 -0.025 0.000 1.091 172 I CA -0.153 61.066 61.300 -0.135 0.000 1.216 172 I CB -0.161 37.652 38.000 -0.311 0.000 1.434 172 I HN 0.537 nan 8.210 nan 0.000 0.487 173 Y N 5.397 125.710 120.300 0.020 0.000 2.334 173 Y HA 0.339 4.887 4.550 -0.002 0.000 0.328 173 Y C 0.890 176.782 175.900 -0.013 0.000 1.130 173 Y CA -1.637 56.471 58.100 0.015 0.000 1.163 173 Y CB 1.318 39.798 38.460 0.034 0.000 1.207 173 Y HN 0.456 nan 8.280 nan 0.000 0.471 174 M N 2.281 121.971 119.600 0.150 0.000 2.206 174 M HA -0.288 4.189 4.480 -0.005 0.000 0.197 174 M C -0.004 176.276 176.300 -0.034 0.000 0.375 174 M CA 0.528 55.844 55.300 0.028 0.000 0.410 174 M CB -0.460 32.159 32.600 0.032 0.000 1.204 174 M HN 0.631 nan 8.290 nan 0.000 0.932 175 Q N -0.497 119.205 119.800 -0.164 0.000 2.198 175 Q HA 0.365 4.702 4.340 -0.005 0.000 0.209 175 Q C 1.201 176.685 176.000 -0.860 0.000 0.848 175 Q CA 0.884 56.414 55.803 -0.455 0.000 0.974 175 Q CB 0.823 29.321 28.738 -0.399 0.000 1.115 175 Q HN 0.819 nan 8.270 nan 0.000 0.494 179 A N 1.885 124.456 122.820 -0.414 0.000 2.024 179 A HA 0.061 4.378 4.320 -0.005 0.000 0.220 179 A C 2.235 179.690 177.584 -0.215 0.000 1.164 179 A CA 2.007 53.850 52.037 -0.323 0.000 0.643 179 A CB -1.288 17.483 19.000 -0.382 0.000 0.806 179 A HN 0.774 nan 8.150 nan 0.000 0.451 180 G N -1.030 107.646 108.800 -0.208 0.000 2.484 180 G HA2 0.136 4.093 3.960 -0.005 0.000 0.218 180 G HA3 0.136 4.093 3.960 -0.005 0.000 0.218 180 G C 1.306 176.129 174.900 -0.127 0.000 1.130 180 G CA 1.117 46.118 45.100 -0.164 0.000 0.784 180 G HN 0.650 nan 8.290 nan 0.000 0.543 181 G N 0.137 108.878 108.800 -0.098 0.000 2.459 181 G HA2 -0.017 3.940 3.960 -0.005 0.000 0.213 181 G HA3 -0.017 3.940 3.960 -0.005 0.000 0.213 181 G C 1.764 176.655 174.900 -0.014 0.000 1.155 181 G CA 1.354 46.418 45.100 -0.059 0.000 0.811 181 G HN 0.314 nan 8.290 nan 0.000 0.534 182 T N 1.772 116.337 114.554 0.018 0.000 2.720 182 T HA -0.182 4.165 4.350 -0.005 0.000 0.268 182 T C 2.700 177.391 174.700 -0.016 0.000 1.037 182 T CA 1.865 64.004 62.100 0.065 0.000 1.144 182 T CB -0.505 68.405 68.868 0.070 0.000 0.864 182 T HN 0.316 nan 8.240 nan 0.000 0.444 183 V N -0.164 119.660 119.914 -0.151 0.000 2.490 183 V HA -0.124 3.993 4.120 -0.005 0.000 0.250 183 V C 2.264 178.308 176.094 -0.083 0.000 1.061 183 V CA 1.273 63.453 62.300 -0.199 0.000 1.064 183 V CB -0.940 30.747 31.823 -0.227 0.000 0.670 183 V HN 0.287 nan 8.190 nan 0.000 0.461 184 M N 0.444 120.008 119.600 -0.060 0.000 2.200 184 M HA -0.001 4.476 4.480 -0.005 0.000 0.265 184 M C 2.401 178.698 176.300 -0.006 0.000 1.066 184 M CA 1.995 57.266 55.300 -0.048 0.000 1.127 184 M CB -1.294 31.271 32.600 -0.058 0.000 1.379 184 M HN 0.455 nan 8.290 nan 0.000 0.420 185 R N -0.493 120.033 120.500 0.045 0.000 2.075 185 R HA -0.168 4.169 4.340 -0.005 0.000 0.232 185 R C 2.097 178.446 176.300 0.081 0.000 1.126 185 R CA 1.496 57.637 56.100 0.067 0.000 0.963 185 R CB -0.176 30.187 30.300 0.106 0.000 0.858 185 R HN 0.167 nan 8.270 nan 0.000 0.435 186 Y N 0.168 120.405 120.300 -0.106 0.000 2.109 186 Y HA -0.073 4.474 4.550 -0.005 0.000 0.285 186 Y C 2.425 178.182 175.900 -0.238 0.000 1.131 186 Y CA 1.427 59.424 58.100 -0.172 0.000 1.121 186 Y CB -0.752 37.598 38.460 -0.183 0.000 0.987 186 Y HN 0.212 nan 8.280 nan 0.000 0.495 187 A N 0.023 122.831 122.820 -0.021 0.000 1.978 187 A HA -0.279 4.039 4.320 -0.005 0.000 0.220 187 A C 2.279 179.784 177.584 -0.132 0.000 1.170 187 A CA 2.032 53.995 52.037 -0.122 0.000 0.636 187 A CB -0.757 18.177 19.000 -0.111 0.000 0.810 187 A HN 0.475 nan 8.150 nan 0.000 0.448 188 K N -0.487 119.860 120.400 -0.087 0.000 2.009 188 K HA -0.223 4.094 4.320 -0.005 0.000 0.210 188 K C 1.313 177.852 176.600 -0.101 0.000 1.049 188 K CA 1.881 58.121 56.287 -0.078 0.000 0.929 188 K CB -0.252 32.220 32.500 -0.047 0.000 0.714 188 K HN 0.363 nan 8.250 nan 0.000 0.440 189 D N 0.715 121.044 120.400 -0.118 0.000 2.144 189 D HA -0.104 4.533 4.640 -0.005 0.000 0.200 189 D C 2.025 178.223 176.300 -0.169 0.000 0.978 189 D CA 0.919 54.842 54.000 -0.128 0.000 0.833 189 D CB -0.048 40.672 40.800 -0.134 0.000 0.961 189 D HN 0.266 nan 8.370 nan 0.000 0.470 190 L N 0.464 121.534 121.223 -0.256 0.000 2.056 190 L HA -0.064 4.274 4.340 -0.005 0.000 0.207 190 L C 2.529 179.153 176.870 -0.409 0.000 1.078 190 L CA 1.120 55.721 54.840 -0.398 0.000 0.749 190 L CB -0.475 41.230 42.059 -0.590 0.000 0.901 190 L HN -0.042 nan 8.230 nan 0.000 0.433 191 A N 0.135 122.781 122.820 -0.290 0.000 1.872 191 A HA -0.167 4.150 4.320 -0.005 0.000 0.214 191 A C 2.169 179.681 177.584 -0.121 0.000 1.187 191 A CA 1.367 53.283 52.037 -0.200 0.000 0.614 191 A CB -0.372 18.539 19.000 -0.148 0.000 0.826 191 A HN 0.411 nan 8.150 nan 0.000 0.442 192 E N -0.657 119.482 120.200 -0.101 0.000 2.208 192 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 192 E C 1.376 177.947 176.600 -0.049 0.000 0.988 192 E CA 0.989 57.352 56.400 -0.061 0.000 0.828 192 E CB -0.100 29.570 29.700 -0.050 0.000 0.763 192 E HN 0.591 nan 8.360 nan 0.000 0.478 193 N N 0.444 119.107 118.700 -0.063 0.000 2.336 193 N HA -0.003 4.734 4.740 -0.005 0.000 0.189 193 N C -0.865 174.637 175.510 -0.013 0.000 1.113 193 N CA 0.171 53.200 53.050 -0.034 0.000 0.858 193 N CB 0.468 38.936 38.487 -0.032 0.000 0.970 193 N HN -0.027 nan 8.380 nan 0.000 0.471 194 N N 0.763 119.449 118.700 -0.024 0.000 2.540 194 N HA 0.095 4.833 4.740 -0.005 0.000 0.275 194 N C -1.189 174.335 175.510 0.024 0.000 1.053 194 N CA -0.447 52.616 53.050 0.021 0.000 0.876 194 N CB 1.829 40.358 38.487 0.072 0.000 1.284 194 N HN 0.133 nan 8.380 nan 0.000 0.518 195 R N 0.747 121.265 120.500 0.031 0.000 2.502 195 R HA 0.110 4.447 4.340 -0.005 0.000 0.292 195 R C 1.108 177.438 176.300 0.049 0.000 0.998 195 R CA 1.551 57.670 56.100 0.032 0.000 1.056 195 R CB -0.072 30.245 30.300 0.028 0.000 0.939 195 R HN 0.862 nan 8.270 nan 0.000 0.411 196 G N 2.211 111.042 108.800 0.050 0.000 2.205 196 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.261 196 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.261 196 G C 0.160 175.119 174.900 0.098 0.000 0.980 196 G CA 0.126 45.269 45.100 0.073 0.000 0.632 196 G HN 0.940 nan 8.290 nan 0.000 0.533 197 A N 0.443 123.314 122.820 0.084 0.000 2.520 197 A HA 0.603 4.920 4.320 -0.005 0.000 0.245 197 A C 0.658 178.279 177.584 0.062 0.000 1.072 197 A CA 0.438 52.539 52.037 0.106 0.000 0.761 197 A CB 0.249 19.266 19.000 0.029 0.000 1.004 197 A HN 0.357 nan 8.150 nan 0.000 0.499 198 R N 2.289 122.849 120.500 0.099 0.000 2.435 198 R HA 0.399 4.736 4.340 -0.005 0.000 0.308 198 R C -1.384 174.885 176.300 -0.052 0.000 0.975 198 R CA -0.545 55.546 56.100 -0.015 0.000 0.867 198 R CB 1.381 31.708 30.300 0.046 0.000 1.171 198 R HN 0.459 nan 8.270 nan 0.000 0.470 199 V N 4.720 124.555 119.914 -0.132 0.000 2.383 199 V HA 0.268 4.385 4.120 -0.005 0.000 0.275 199 V C 0.101 176.091 176.094 -0.172 0.000 1.036 199 V CA -0.877 61.364 62.300 -0.097 0.000 0.889 199 V CB 1.399 33.138 31.823 -0.140 0.000 0.985 199 V HN 0.449 nan 8.190 nan 0.000 0.459 200 L N 7.286 128.442 121.223 -0.111 0.000 2.257 200 L HA 0.570 4.907 4.340 -0.005 0.000 0.290 200 L C -0.282 176.535 176.870 -0.090 0.000 1.044 200 L CA 0.307 55.063 54.840 -0.141 0.000 0.810 200 L CB 1.371 43.371 42.059 -0.098 0.000 1.193 200 L HN 0.432 nan 8.230 nan 0.000 0.425 201 V N 6.138 125.970 119.914 -0.137 0.000 2.427 201 V HA 0.571 4.688 4.120 -0.005 0.000 0.286 201 V C -0.426 175.558 176.094 -0.184 0.000 1.034 201 V CA -0.508 61.704 62.300 -0.147 0.000 0.893 201 V CB 1.801 33.526 31.823 -0.164 0.000 0.982 201 V HN 0.550 nan 8.190 nan 0.000 0.452 202 V N 4.146 123.911 119.914 -0.248 0.000 2.525 202 V HA 0.378 4.495 4.120 -0.005 0.000 0.299 202 V C -0.533 175.188 176.094 -0.622 0.000 1.034 202 V CA -0.485 61.586 62.300 -0.381 0.000 0.863 202 V CB 1.830 33.448 31.823 -0.340 0.000 0.999 202 V HN 0.937 nan 8.190 nan 0.000 0.423 203 C N 4.710 123.731 119.300 -0.465 0.000 2.301 203 C HA 0.915 5.372 4.460 -0.005 0.000 0.323 203 C C 0.519 175.293 174.990 -0.360 0.000 1.265 203 C CA -0.504 58.258 59.018 -0.427 0.000 1.503 203 C CB 0.239 27.821 27.740 -0.263 0.000 2.195 203 C HN 1.012 nan 8.230 nan 0.000 0.477 204 A N 3.820 126.411 122.820 -0.382 0.000 2.422 204 A HA 0.887 5.204 4.320 -0.005 0.000 0.302 204 A C -1.092 176.456 177.584 -0.061 0.000 1.041 204 A CA -0.395 51.543 52.037 -0.166 0.000 0.708 204 A CB 1.138 20.093 19.000 -0.075 0.000 1.257 204 A HN 0.747 nan 8.150 nan 0.000 0.414 205 E N 1.893 122.073 120.200 -0.033 0.000 2.308 205 E HA 0.443 4.791 4.350 -0.005 0.000 0.275 205 E C -1.644 174.958 176.600 0.004 0.000 0.890 205 E CA -0.423 55.962 56.400 -0.026 0.000 0.754 205 E CB 2.227 31.876 29.700 -0.084 0.000 1.207 205 E HN 0.550 nan 8.360 nan 0.000 0.426 206 L N 2.385 123.627 121.223 0.032 0.000 2.401 206 L HA 0.196 4.533 4.340 -0.005 0.000 0.263 206 L C 1.325 178.245 176.870 0.084 0.000 1.004 206 L CA -0.402 54.484 54.840 0.076 0.000 0.881 206 L CB 1.230 43.343 42.059 0.090 0.000 1.219 206 L HN 0.649 nan 8.230 nan 0.000 0.441 207 T N -1.562 113.065 114.554 0.122 0.000 3.139 207 T HA -0.136 4.211 4.350 -0.005 0.000 0.267 207 T C 1.493 176.281 174.700 0.147 0.000 1.164 207 T CA 0.609 62.780 62.100 0.118 0.000 1.075 207 T CB -0.144 68.842 68.868 0.196 0.000 0.904 207 T HN 0.556 nan 8.240 nan 0.000 0.540 208 I N -0.206 120.476 120.570 0.186 0.000 2.700 208 I HA -0.068 4.099 4.170 -0.005 0.000 0.261 208 I C 2.132 178.237 176.117 -0.020 0.000 1.219 208 I CA 0.910 62.249 61.300 0.065 0.000 1.463 208 I CB -0.168 37.857 38.000 0.041 0.000 1.092 208 I HN 0.273 nan 8.210 nan 0.000 0.452 209 M N 0.122 119.721 119.600 -0.002 0.000 2.296 209 M HA -0.136 4.341 4.480 -0.005 0.000 0.265 209 M C 1.520 177.806 176.300 -0.024 0.000 1.064 209 M CA 1.956 57.240 55.300 -0.026 0.000 1.109 209 M CB -0.161 32.422 32.600 -0.028 0.000 1.396 209 M HN 0.181 nan 8.290 nan 0.000 0.430 210 M N -1.105 118.488 119.600 -0.012 0.000 2.414 210 M HA 0.274 4.751 4.480 -0.005 0.000 0.251 210 M C -0.131 176.182 176.300 0.021 0.000 1.116 210 M CA 0.002 55.308 55.300 0.010 0.000 1.056 210 M CB -0.170 32.431 32.600 0.002 0.000 1.388 210 M HN 0.142 nan 8.290 nan 0.000 0.487 211 L N 3.070 124.293 121.223 0.000 0.000 2.462 211 L HA 0.271 4.609 4.340 -0.005 0.000 0.272 211 L C 0.382 177.248 176.870 -0.007 0.000 1.166 211 L CA 0.792 55.627 54.840 -0.008 0.000 0.880 211 L CB -0.046 41.958 42.059 -0.092 0.000 1.142 211 L HN 0.449 nan 8.230 nan 0.000 0.473 212 R N 3.997 124.532 120.500 0.058 0.000 2.756 212 R HA 0.816 5.154 4.340 -0.005 0.000 0.273 212 R C -1.333 175.016 176.300 0.081 0.000 1.030 212 R CA -0.639 55.487 56.100 0.044 0.000 0.887 212 R CB 0.456 30.763 30.300 0.011 0.000 1.274 212 R HN 0.622 nan 8.270 nan 0.000 0.461 213 A N 1.674 124.503 122.820 0.015 0.000 2.407 213 A HA 0.454 4.771 4.320 -0.005 0.000 0.248 213 A C -2.019 175.491 177.584 -0.122 0.000 1.082 213 A CA -1.272 50.662 52.037 -0.171 0.000 0.785 213 A CB -0.250 18.674 19.000 -0.128 0.000 1.020 213 A HN 0.577 nan 8.150 nan 0.000 0.489 214 P HA 0.157 nan 4.420 nan 0.000 0.274 214 P C -0.934 176.189 177.300 -0.294 0.000 1.231 214 P CA -0.411 62.498 63.100 -0.318 0.000 0.790 214 P CB 0.859 32.193 31.700 -0.609 0.000 0.951 215 N N 0.948 119.517 118.700 -0.218 0.000 2.235 215 N HA 0.107 4.844 4.740 -0.005 0.000 0.293 215 N C 0.494 175.955 175.510 -0.083 0.000 1.083 215 N CA -0.351 52.538 53.050 -0.268 0.000 0.801 215 N CB 1.838 40.016 38.487 -0.515 0.000 1.559 215 N HN 0.145 nan 8.380 nan 0.000 0.472 216 E N -0.110 120.052 120.200 -0.062 0.000 2.107 216 E HA -0.082 4.265 4.350 -0.005 0.000 0.191 216 E C 1.476 178.100 176.600 0.039 0.000 0.982 216 E CA 1.746 58.150 56.400 0.007 0.000 0.809 216 E CB 0.058 29.758 29.700 0.000 0.000 0.756 216 E HN 0.787 nan 8.360 nan 0.000 0.459 217 T N -2.179 112.392 114.554 0.029 0.000 3.067 217 T HA -0.055 4.292 4.350 -0.005 0.000 0.261 217 T C 0.836 175.627 174.700 0.152 0.000 1.110 217 T CA 0.712 62.853 62.100 0.068 0.000 1.113 217 T CB 0.001 68.895 68.868 0.043 0.000 0.917 217 T HN 0.019 nan 8.240 nan 0.000 0.499 218 H N 0.432 119.516 119.070 0.023 0.000 2.386 218 H HA 0.495 5.048 4.556 -0.006 0.000 0.232 218 H C 0.716 176.092 175.328 0.080 0.000 1.416 218 H CA -1.800 54.291 56.048 0.072 0.000 1.285 218 H CB 0.129 29.954 29.762 0.106 0.000 1.625 218 H HN 0.163 nan 8.280 nan 0.000 0.521 219 L N 1.228 122.557 121.223 0.176 0.000 2.131 219 L HA -0.081 4.256 4.340 -0.005 0.000 0.210 219 L C 1.883 178.832 176.870 0.132 0.000 1.092 219 L CA 2.061 56.985 54.840 0.139 0.000 0.759 219 L CB -0.129 42.017 42.059 0.145 0.000 0.903 219 L HN 0.535 nan 8.230 nan 0.000 0.435 220 D N -1.557 118.929 120.400 0.143 0.000 2.263 220 D HA -0.247 4.390 4.640 -0.005 0.000 0.208 220 D C 1.662 178.044 176.300 0.138 0.000 0.971 220 D CA 1.220 55.304 54.000 0.140 0.000 0.867 220 D CB -0.539 40.349 40.800 0.148 0.000 0.929 220 D HN 0.494 nan 8.370 nan 0.000 0.492 221 N N 0.752 119.387 118.700 -0.110 0.000 2.250 221 N HA -0.023 4.714 4.740 -0.005 0.000 0.181 221 N C 1.884 177.438 175.510 0.072 0.000 1.017 221 N CA 1.585 54.590 53.050 -0.075 0.000 0.866 221 N CB -0.074 38.059 38.487 -0.590 0.000 0.985 221 N HN 0.173 nan 8.380 nan 0.000 0.429 222 A N 0.339 123.209 122.820 0.083 0.000 1.969 222 A HA -0.008 4.309 4.320 -0.005 0.000 0.218 222 A C 2.128 179.911 177.584 0.332 0.000 1.169 222 A CA 0.821 52.974 52.037 0.193 0.000 0.635 222 A CB -0.646 18.503 19.000 0.249 0.000 0.810 222 A HN 0.377 nan 8.150 nan 0.000 0.445 223 I N -0.371 120.338 120.570 0.233 0.000 2.394 223 I HA -0.171 3.996 4.170 -0.005 0.000 0.251 223 I C 2.600 178.677 176.117 -0.067 0.000 1.136 223 I CA 1.033 62.403 61.300 0.116 0.000 1.425 223 I CB -0.386 37.684 38.000 0.116 0.000 1.079 223 I HN 0.397 nan 8.210 nan 0.000 0.425 224 G N 0.954 109.707 108.800 -0.078 0.000 2.403 224 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.216 224 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.216 224 G C 1.646 176.139 174.900 -0.680 0.000 1.154 224 G CA 0.348 45.046 45.100 -0.671 0.000 0.784 224 G HN 0.325 nan 8.290 nan 0.000 0.538 225 I N 1.929 122.361 120.570 -0.231 0.000 2.676 225 I HA -0.120 4.047 4.170 -0.005 0.000 0.259 225 I C 2.825 178.858 176.117 -0.140 0.000 1.194 225 I CA 1.205 62.418 61.300 -0.145 0.000 1.473 225 I CB 0.059 37.936 38.000 -0.204 0.000 1.096 225 I HN 0.316 nan 8.210 nan 0.000 0.443 226 S N 0.249 115.883 115.700 -0.110 0.000 2.496 226 S HA 0.096 4.564 4.470 -0.005 0.000 0.224 226 S C 1.691 176.065 174.600 -0.376 0.000 0.996 226 S CA 0.272 58.343 58.200 -0.214 0.000 0.927 226 S CB -0.128 62.904 63.200 -0.280 0.000 0.774 226 S HN 0.417 nan 8.310 nan 0.000 0.524 227 L N -0.833 120.121 121.223 -0.448 0.000 2.349 227 L HA 0.427 4.765 4.340 -0.005 0.000 0.200 227 L C 0.285 176.944 176.870 -0.351 0.000 1.064 227 L CA -0.017 54.535 54.840 -0.480 0.000 0.821 227 L CB -0.281 41.383 42.059 -0.660 0.000 1.027 227 L HN 0.214 nan 8.230 nan 0.000 0.476 228 F N 0.980 120.827 119.950 -0.171 0.000 2.543 228 F HA 0.345 4.869 4.527 -0.005 0.000 0.375 228 F C 0.972 176.726 175.800 -0.077 0.000 1.075 228 F CA -0.515 57.408 58.000 -0.129 0.000 1.225 228 F CB 0.422 39.341 39.000 -0.136 0.000 1.099 228 F HN -0.081 nan 8.300 nan 0.000 0.561 229 G N 2.299 111.108 108.800 0.016 0.000 2.605 229 G HA2 0.431 4.388 3.960 -0.005 0.000 0.296 229 G HA3 0.431 4.388 3.960 -0.005 0.000 0.296 229 G C -1.724 173.009 174.900 -0.278 0.000 1.304 229 G CA -0.812 44.068 45.100 -0.365 0.000 0.941 229 G HN 0.396 nan 8.290 nan 0.000 0.475 230 D N -0.641 119.497 120.400 -0.437 0.000 2.283 230 D HA 0.656 5.293 4.640 -0.005 0.000 0.248 230 D C 0.570 176.786 176.300 -0.139 0.000 1.072 230 D CA 0.561 54.449 54.000 -0.187 0.000 0.929 230 D CB 1.751 42.480 40.800 -0.118 0.000 1.182 230 D HN 0.803 nan 8.370 nan 0.000 0.433 231 G N -1.211 107.548 108.800 -0.068 0.000 2.355 231 G HA2 0.603 4.560 3.960 -0.005 0.000 0.296 231 G HA3 0.603 4.560 3.960 -0.005 0.000 0.296 231 G C -1.992 172.922 174.900 0.025 0.000 1.507 231 G CA -0.318 44.773 45.100 -0.014 0.000 0.823 231 G HN 0.583 nan 8.290 nan 0.000 0.569 232 A N -0.910 121.970 122.820 0.100 0.000 2.486 232 A HA 1.071 5.388 4.320 -0.005 0.000 0.300 232 A C -0.270 177.299 177.584 -0.024 0.000 1.048 232 A CA 0.145 52.183 52.037 0.002 0.000 0.696 232 A CB 1.688 20.657 19.000 -0.051 0.000 1.278 232 A HN 2.501 nan 8.150 nan 0.000 0.405 233 A N 0.600 123.356 122.820 -0.108 0.000 2.422 233 A HA 0.929 5.246 4.320 -0.005 0.000 0.302 233 A C -0.341 177.120 177.584 -0.204 0.000 1.041 233 A CA 0.082 52.002 52.037 -0.195 0.000 0.708 233 A CB 1.397 20.320 19.000 -0.128 0.000 1.257 233 A HN 2.485 nan 8.150 nan 0.000 0.414 234 A N 1.557 124.251 122.820 -0.209 0.000 2.414 234 A HA 0.838 5.155 4.320 -0.005 0.000 0.306 234 A C -1.419 176.057 177.584 -0.181 0.000 1.054 234 A CA -0.390 51.535 52.037 -0.187 0.000 0.724 234 A CB 0.962 19.867 19.000 -0.158 0.000 1.267 234 A HN 0.913 nan 8.150 nan 0.000 0.418 235 L N 2.053 123.167 121.223 -0.182 0.000 2.388 235 L HA 0.585 4.923 4.340 -0.005 0.000 0.264 235 L C -0.670 176.061 176.870 -0.232 0.000 0.998 235 L CA -0.303 54.425 54.840 -0.186 0.000 0.817 235 L CB 1.921 43.880 42.059 -0.167 0.000 1.338 235 L HN 0.525 nan 8.230 nan 0.000 0.414 236 I N 3.384 123.781 120.570 -0.290 0.000 2.339 236 I HA 0.465 4.632 4.170 -0.005 0.000 0.290 236 I C -0.395 175.514 176.117 -0.346 0.000 0.994 236 I CA -0.196 60.828 61.300 -0.461 0.000 1.191 236 I CB 1.358 38.846 38.000 -0.854 0.000 1.343 236 I HN 0.473 nan 8.210 nan 0.000 0.458 237 I N 4.981 125.375 120.570 -0.292 0.000 2.465 237 I HA 0.744 4.911 4.170 -0.005 0.000 0.291 237 I C 0.199 176.212 176.117 -0.173 0.000 1.014 237 I CA -0.320 60.864 61.300 -0.192 0.000 1.093 237 I CB 2.410 40.321 38.000 -0.148 0.000 1.267 237 I HN 0.660 nan 8.210 nan 0.000 0.431 238 G N 2.952 111.684 108.800 -0.113 0.000 2.703 238 G HA2 0.509 4.466 3.960 -0.005 0.000 0.294 238 G HA3 0.509 4.466 3.960 -0.005 0.000 0.294 238 G C -1.576 173.303 174.900 -0.034 0.000 1.451 238 G CA -0.391 44.668 45.100 -0.068 0.000 0.869 238 G HN 0.447 nan 8.290 nan 0.000 0.516 239 S N 0.243 115.928 115.700 -0.024 0.000 2.672 239 S HA 0.537 5.004 4.470 -0.005 0.000 0.276 239 S C -0.487 174.119 174.600 0.010 0.000 1.207 239 S CA -0.311 57.883 58.200 -0.011 0.000 1.002 239 S CB 0.942 64.132 63.200 -0.017 0.000 0.998 239 S HN 0.716 nan 8.310 nan 0.000 0.542 240 D N 0.659 121.066 120.400 0.012 0.000 2.927 240 D HA -0.094 4.543 4.640 -0.005 0.000 0.236 240 D C -2.615 173.704 176.300 0.031 0.000 1.163 240 D CA 0.114 54.125 54.000 0.019 0.000 0.801 240 D CB -1.576 39.236 40.800 0.020 0.000 0.975 240 D HN 0.236 nan 8.370 nan 0.000 0.413 241 P HA 0.094 nan 4.420 nan 0.000 0.265 241 P C 0.638 177.961 177.300 0.037 0.000 1.193 241 P CA -0.201 62.925 63.100 0.043 0.000 0.765 241 P CB 0.533 32.249 31.700 0.027 0.000 0.823 242 I N 4.221 124.819 120.570 0.046 0.000 2.421 242 I HA 0.071 4.238 4.170 -0.005 0.000 0.291 242 I C 0.677 176.801 176.117 0.013 0.000 1.089 242 I CA -0.485 60.830 61.300 0.024 0.000 1.354 242 I CB -0.014 37.995 38.000 0.016 0.000 1.413 242 I HN 0.138 nan 8.210 nan 0.000 0.513 243 I N 6.270 126.844 120.570 0.008 0.000 2.668 243 I HA 0.032 4.199 4.170 -0.005 0.000 0.285 243 I C 1.473 177.588 176.117 -0.005 0.000 1.168 243 I CA 0.703 62.005 61.300 0.003 0.000 1.424 243 I CB -0.462 37.540 38.000 0.003 0.000 1.377 243 I HN 0.991 nan 8.210 nan 0.000 0.560 244 G N 4.440 113.237 108.800 -0.005 0.000 2.176 244 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.253 244 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.253 244 G C 0.600 175.486 174.900 -0.023 0.000 0.979 244 G CA 0.334 45.426 45.100 -0.013 0.000 0.641 244 G HN 0.464 nan 8.290 nan 0.000 0.530 245 V N -0.317 119.581 119.914 -0.026 0.000 3.029 245 V HA 0.308 4.425 4.120 -0.005 0.000 0.230 245 V C 1.171 177.239 176.094 -0.043 0.000 1.254 245 V CA 1.322 63.590 62.300 -0.053 0.000 1.276 245 V CB 0.370 32.148 31.823 -0.074 0.000 1.080 245 V HN 0.391 nan 8.190 nan 0.000 0.495 246 E N 0.814 121.013 120.200 -0.000 0.000 2.250 246 E HA 0.362 4.709 4.350 -0.005 0.000 0.269 246 E C -0.411 176.213 176.600 0.040 0.000 1.018 246 E CA -0.500 55.936 56.400 0.060 0.000 0.873 246 E CB 1.509 31.290 29.700 0.136 0.000 1.134 246 E HN 0.093 nan 8.360 nan 0.000 0.403 247 K N 3.164 123.589 120.400 0.042 0.000 2.423 247 K HA 0.244 4.561 4.320 -0.005 0.000 0.234 247 K C -2.446 174.094 176.600 -0.100 0.000 1.051 247 K CA -2.130 54.146 56.287 -0.018 0.000 1.021 247 K CB 0.695 33.181 32.500 -0.024 0.000 1.474 247 K HN 0.247 nan 8.250 nan 0.000 0.474 248 P HA 0.034 nan 4.420 nan 0.000 0.271 248 P C -0.132 176.990 177.300 -0.297 0.000 1.226 248 P CA 0.012 63.033 63.100 -0.132 0.000 0.765 248 P CB 1.181 32.846 31.700 -0.058 0.000 0.835 249 M N 2.142 121.481 119.600 -0.434 0.000 2.971 249 M HA 0.225 4.702 4.480 -0.005 0.000 0.238 249 M C -0.049 175.736 176.300 -0.859 0.000 1.582 249 M CA 0.949 55.729 55.300 -0.866 0.000 1.223 249 M CB 0.431 32.359 32.600 -1.120 0.000 1.238 249 M HN 0.102 nan 8.290 nan 0.000 0.568 250 F N 1.064 120.905 119.950 -0.182 0.000 2.539 250 F HA 0.362 4.887 4.527 -0.004 0.000 0.318 250 F C -0.411 175.351 175.800 -0.063 0.000 1.135 250 F CA -1.008 56.934 58.000 -0.098 0.000 0.915 250 F CB 1.327 40.293 39.000 -0.056 0.000 1.176 250 F HN -0.091 nan 8.300 nan 0.000 0.440 251 E N 4.004 124.277 120.200 0.121 0.000 2.200 251 E HA 0.395 4.742 4.350 -0.005 0.000 0.283 251 E C -0.572 176.083 176.600 0.092 0.000 1.015 251 E CA -0.459 55.989 56.400 0.082 0.000 0.819 251 E CB 1.685 31.431 29.700 0.076 0.000 1.081 251 E HN 0.496 nan 8.360 nan 0.000 0.397 252 I N 4.268 124.872 120.570 0.057 0.000 2.243 252 I HA -0.004 4.163 4.170 -0.005 0.000 0.297 252 I C 1.031 177.172 176.117 0.041 0.000 1.161 252 I CA -0.166 61.159 61.300 0.040 0.000 1.298 252 I CB 0.338 38.341 38.000 0.006 0.000 1.475 252 I HN 0.453 nan 8.210 nan 0.000 0.561 253 V N 3.888 123.849 119.914 0.077 0.000 2.407 253 V HA -0.123 3.994 4.120 -0.005 0.000 0.245 253 V C 0.751 176.873 176.094 0.047 0.000 1.041 253 V CA 0.966 63.325 62.300 0.099 0.000 1.040 253 V CB 0.213 32.191 31.823 0.258 0.000 0.671 253 V HN 0.835 nan 8.190 nan 0.000 0.455 254 C N 0.605 119.915 119.300 0.017 0.000 2.782 254 C HA 0.650 5.107 4.460 -0.005 0.000 0.328 254 C C -0.246 174.729 174.990 -0.025 0.000 1.145 254 C CA -0.133 58.874 59.018 -0.018 0.000 1.358 254 C CB 0.943 28.651 27.740 -0.054 0.000 1.841 254 C HN 0.571 nan 8.230 nan 0.000 0.477 255 T N 2.397 116.940 114.554 -0.018 0.000 2.890 255 T HA 0.628 4.975 4.350 -0.005 0.000 0.295 255 T C -1.267 173.430 174.700 -0.006 0.000 0.993 255 T CA -0.651 61.441 62.100 -0.012 0.000 0.979 255 T CB 1.045 69.909 68.868 -0.006 0.000 0.967 255 T HN 0.767 nan 8.240 nan 0.000 0.441 256 K N 2.525 122.924 120.400 -0.001 0.000 2.427 256 K HA 0.414 4.731 4.320 -0.005 0.000 0.252 256 K C -0.940 175.664 176.600 0.008 0.000 0.931 256 K CA -0.769 55.521 56.287 0.005 0.000 0.793 256 K CB 3.156 35.662 32.500 0.010 0.000 1.211 256 K HN 0.670 nan 8.250 nan 0.000 0.426 257 Q N 1.706 121.509 119.800 0.004 0.000 2.271 257 Q HA 0.333 4.670 4.340 -0.005 0.000 0.258 257 Q C -1.204 174.785 176.000 -0.020 0.000 0.936 257 Q CA -0.300 55.495 55.803 -0.014 0.000 0.909 257 Q CB 1.629 30.360 28.738 -0.011 0.000 1.253 257 Q HN 0.525 nan 8.270 nan 0.000 0.440 258 T N 2.444 116.978 114.554 -0.032 0.000 2.861 258 T HA 0.411 4.758 4.350 -0.005 0.000 0.287 258 T C -1.032 173.641 174.700 -0.044 0.000 1.003 258 T CA -0.483 61.606 62.100 -0.018 0.000 0.977 258 T CB 1.557 70.434 68.868 0.014 0.000 0.996 258 T HN 0.372 nan 8.240 nan 0.000 0.448 259 V N 4.286 124.181 119.914 -0.032 0.000 2.370 259 V HA 0.426 4.544 4.120 -0.005 0.000 0.283 259 V C 0.039 176.127 176.094 -0.010 0.000 1.023 259 V CA -0.796 61.484 62.300 -0.034 0.000 0.857 259 V CB 1.185 32.993 31.823 -0.026 0.000 0.985 259 V HN 0.785 nan 8.190 nan 0.000 0.443 260 I N 8.853 129.419 120.570 -0.005 0.000 2.379 260 I HA 0.239 4.406 4.170 -0.005 0.000 0.290 260 I C -1.752 174.366 176.117 0.002 0.000 1.063 260 I CA -1.566 59.735 61.300 0.003 0.000 1.351 260 I CB 1.248 39.250 38.000 0.004 0.000 1.410 260 I HN 0.432 nan 8.210 nan 0.000 0.505 261 P HA -0.023 nan 4.420 nan 0.000 0.269 261 P C -0.428 176.874 177.300 0.003 0.000 1.215 261 P CA 0.058 63.161 63.100 0.005 0.000 0.780 261 P CB 0.408 32.112 31.700 0.007 0.000 0.898 262 N N -0.409 118.294 118.700 0.004 0.000 2.725 262 N HA -0.140 4.597 4.740 -0.005 0.000 0.249 262 N C 0.206 175.711 175.510 -0.008 0.000 1.103 262 N CA 1.575 54.625 53.050 0.001 0.000 0.707 262 N CB -2.125 36.362 38.487 0.000 0.000 1.043 262 N HN 0.693 nan 8.380 nan 0.000 0.553 263 T N -4.231 110.318 114.554 -0.009 0.000 3.339 263 T HA 0.221 4.568 4.350 -0.005 0.000 0.292 263 T C 0.962 175.640 174.700 -0.037 0.000 1.012 263 T CA -0.302 61.784 62.100 -0.023 0.000 0.937 263 T CB 1.026 69.885 68.868 -0.015 0.000 1.164 263 T HN 0.233 nan 8.240 nan 0.000 0.509 264 E N 2.315 122.499 120.200 -0.027 0.000 2.106 264 E HA -0.186 4.161 4.350 -0.005 0.000 0.192 264 E C 1.600 178.048 176.600 -0.254 0.000 0.984 264 E CA 1.645 58.035 56.400 -0.017 0.000 0.806 264 E CB -0.040 29.709 29.700 0.082 0.000 0.750 264 E HN 0.748 nan 8.360 nan 0.000 0.458 265 D N -0.013 120.220 120.400 -0.277 0.000 2.371 265 D HA -0.095 4.542 4.640 -0.005 0.000 0.221 265 D C 1.802 177.881 176.300 -0.369 0.000 0.986 265 D CA 0.305 54.036 54.000 -0.449 0.000 0.899 265 D CB 0.214 40.905 40.800 -0.182 0.000 0.902 265 D HN 0.154 nan 8.370 nan 0.000 0.530 266 V N 1.076 120.849 119.914 -0.236 0.000 2.239 266 V HA -0.060 4.057 4.120 -0.005 0.000 0.242 266 V C 1.500 177.520 176.094 -0.122 0.000 1.038 266 V CA 0.953 63.176 62.300 -0.129 0.000 1.002 266 V CB -0.106 31.682 31.823 -0.059 0.000 0.641 266 V HN 0.164 nan 8.190 nan 0.000 0.449 267 I N -0.275 120.240 120.570 -0.092 0.000 2.410 267 I HA 0.422 4.589 4.170 -0.005 0.000 0.286 267 I C -0.682 175.463 176.117 0.047 0.000 1.009 267 I CA -0.163 61.124 61.300 -0.022 0.000 1.111 267 I CB 1.173 39.243 38.000 0.116 0.000 1.262 267 I HN 0.264 nan 8.210 nan 0.000 0.443 268 H N 6.203 125.246 119.070 -0.045 0.000 2.600 268 H HA 0.664 5.218 4.556 -0.003 0.000 0.357 268 H C -1.329 173.936 175.328 -0.105 0.000 1.106 268 H CA -0.939 55.052 56.048 -0.095 0.000 1.193 268 H CB 2.397 32.053 29.762 -0.178 0.000 1.594 268 H HN 0.325 nan 8.280 nan 0.000 0.526 269 L N 4.532 125.716 121.223 -0.065 0.000 2.439 269 L HA 0.286 4.623 4.340 -0.005 0.000 0.270 269 L C -0.877 175.913 176.870 -0.133 0.000 0.972 269 L CA -0.619 54.215 54.840 -0.010 0.000 0.836 269 L CB 1.478 43.632 42.059 0.157 0.000 1.255 269 L HN 0.648 nan 8.230 nan 0.000 0.404 270 H N 3.313 122.502 119.070 0.199 0.000 2.495 270 H HA 0.468 5.021 4.556 -0.005 0.000 0.348 270 H C -0.953 174.424 175.328 0.082 0.000 1.113 270 H CA -0.881 55.230 56.048 0.106 0.000 1.195 270 H CB 2.797 32.619 29.762 0.100 0.000 1.521 270 H HN 0.340 nan 8.280 nan 0.000 0.509 271 L N 4.636 125.953 121.223 0.156 0.000 2.268 271 L HA 0.277 4.614 4.340 -0.005 0.000 0.289 271 L C -0.108 176.797 176.870 0.059 0.000 1.064 271 L CA -0.184 54.700 54.840 0.074 0.000 0.824 271 L CB -0.267 41.805 42.059 0.021 0.000 1.202 271 L HN 0.444 nan 8.230 nan 0.000 0.433 272 R N 2.919 123.451 120.500 0.054 0.000 3.055 272 R HA 0.351 4.688 4.340 -0.005 0.000 0.231 272 R C 0.663 176.966 176.300 0.005 0.000 1.443 272 R CA -0.726 55.393 56.100 0.031 0.000 1.063 272 R CB 0.282 30.611 30.300 0.049 0.000 1.514 272 R HN 0.503 nan 8.270 nan 0.000 0.510 273 E N 0.523 120.721 120.200 -0.004 0.000 2.338 273 E HA -0.094 4.253 4.350 -0.005 0.000 0.197 273 E C 0.651 177.238 176.600 -0.021 0.000 1.007 273 E CA 1.532 57.925 56.400 -0.013 0.000 0.849 273 E CB 0.088 29.781 29.700 -0.012 0.000 0.774 273 E HN 0.631 nan 8.360 nan 0.000 0.506 274 T N -2.566 111.971 114.554 -0.027 0.000 3.145 274 T HA 0.449 4.796 4.350 -0.005 0.000 0.255 274 T C 0.856 175.528 174.700 -0.047 0.000 1.039 274 T CA -0.082 61.987 62.100 -0.052 0.000 0.928 274 T CB 0.605 69.417 68.868 -0.093 0.000 1.029 274 T HN 0.245 nan 8.240 nan 0.000 0.554 275 G N 1.823 110.609 108.800 -0.025 0.000 2.545 275 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.216 275 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.216 275 G C -0.533 174.371 174.900 0.008 0.000 1.314 275 G CA -0.382 44.707 45.100 -0.019 0.000 0.906 275 G HN 0.632 nan 8.290 nan 0.000 0.563 276 M N 1.204 120.810 119.600 0.011 0.000 2.143 276 M HA 0.639 5.116 4.480 -0.005 0.000 0.348 276 M C 0.349 176.693 176.300 0.073 0.000 1.375 276 M CA -0.178 55.151 55.300 0.047 0.000 1.124 276 M CB 0.523 33.139 32.600 0.026 0.000 1.669 276 M HN 0.471 nan 8.290 nan 0.000 0.469 277 M N 5.886 125.555 119.600 0.115 0.000 2.108 277 M HA 0.280 4.757 4.480 -0.005 0.000 0.354 277 M C -1.016 175.346 176.300 0.102 0.000 1.229 277 M CA -0.216 55.138 55.300 0.090 0.000 1.081 277 M CB -0.020 32.688 32.600 0.181 0.000 1.606 277 M HN 0.622 nan 8.290 nan 0.000 0.467 278 F N 4.754 124.631 119.950 -0.122 0.000 2.410 278 F HA 0.516 5.040 4.527 -0.006 0.000 0.349 278 F C -1.549 174.157 175.800 -0.157 0.000 1.117 278 F CA -0.588 57.392 58.000 -0.033 0.000 1.104 278 F CB 0.668 39.721 39.000 0.088 0.000 1.122 278 F HN 0.426 nan 8.300 nan 0.000 0.483 279 Y N 6.699 126.733 120.300 -0.444 0.000 2.361 279 Y HA 0.623 5.169 4.550 -0.007 0.000 0.337 279 Y C -1.210 174.329 175.900 -0.602 0.000 0.965 279 Y CA -1.062 56.871 58.100 -0.279 0.000 1.091 279 Y CB 1.924 40.358 38.460 -0.044 0.000 1.182 279 Y HN 0.601 nan 8.280 nan 0.000 0.450 280 L N 3.641 124.691 121.223 -0.289 0.000 2.438 280 L HA 0.676 5.013 4.340 -0.005 0.000 0.270 280 L C -0.433 176.422 176.870 -0.025 0.000 0.972 280 L CA -0.434 54.276 54.840 -0.217 0.000 0.831 280 L CB 1.878 43.814 42.059 -0.205 0.000 1.273 280 L HN 0.609 nan 8.230 nan 0.000 0.405 281 S N 2.864 118.553 115.700 -0.018 0.000 2.586 281 S HA 0.340 4.807 4.470 -0.005 0.000 0.274 281 S C 0.814 175.426 174.600 0.020 0.000 1.281 281 S CA -0.197 58.008 58.200 0.007 0.000 1.035 281 S CB 1.108 64.299 63.200 -0.015 0.000 0.962 281 S HN 0.791 nan 8.310 nan 0.000 0.512 282 K N 0.958 121.376 120.400 0.029 0.000 2.519 282 K HA 0.024 4.342 4.320 -0.005 0.000 0.196 282 K C 1.120 177.730 176.600 0.016 0.000 1.041 282 K CA 1.079 57.384 56.287 0.030 0.000 0.954 282 K CB -0.569 31.951 32.500 0.034 0.000 0.774 282 K HN 0.705 nan 8.250 nan 0.000 0.480 283 G N 1.573 110.377 108.800 0.007 0.000 3.434 283 G HA2 -0.049 3.908 3.960 -0.005 0.000 0.258 283 G HA3 -0.049 3.908 3.960 -0.005 0.000 0.258 283 G C 1.172 176.066 174.900 -0.010 0.000 1.128 283 G CA 0.051 45.149 45.100 -0.003 0.000 0.792 283 G HN 0.375 nan 8.290 nan 0.000 0.539 284 S N 1.422 117.122 115.700 -0.000 0.000 2.382 284 S HA -0.047 4.420 4.470 -0.005 0.000 0.228 284 S C -0.084 174.498 174.600 -0.030 0.000 1.027 284 S CA 0.953 59.154 58.200 0.000 0.000 0.991 284 S CB -0.872 62.351 63.200 0.039 0.000 0.823 284 S HN 0.250 nan 8.310 nan 0.000 0.469 285 P HA 0.130 nan 4.420 nan 0.000 0.221 285 P C 1.228 178.476 177.300 -0.086 0.000 1.150 285 P CA 0.849 63.907 63.100 -0.070 0.000 0.800 285 P CB -0.102 31.571 31.700 -0.045 0.000 0.787 286 M N -1.728 117.837 119.600 -0.057 0.000 2.156 286 M HA -0.064 4.413 4.480 -0.005 0.000 0.264 286 M C 1.912 178.176 176.300 -0.060 0.000 1.067 286 M CA 1.787 57.055 55.300 -0.053 0.000 1.131 286 M CB -1.795 30.785 32.600 -0.033 0.000 1.368 286 M HN -0.178 nan 8.290 nan 0.000 0.416 287 T N 0.677 115.198 114.554 -0.056 0.000 2.708 287 T HA -0.055 4.292 4.350 -0.005 0.000 0.266 287 T C 1.897 176.551 174.700 -0.078 0.000 1.037 287 T CA 1.393 63.463 62.100 -0.050 0.000 1.146 287 T CB -0.393 68.455 68.868 -0.034 0.000 0.865 287 T HN 0.265 nan 8.240 nan 0.000 0.435 288 I N 1.787 122.276 120.570 -0.135 0.000 2.163 288 I HA -0.193 3.974 4.170 -0.005 0.000 0.240 288 I C 2.866 178.839 176.117 -0.240 0.000 1.081 288 I CA 1.482 62.629 61.300 -0.255 0.000 1.353 288 I CB -0.434 37.270 38.000 -0.494 0.000 1.054 288 I HN 0.311 nan 8.210 nan 0.000 0.407 289 S N 0.854 116.431 115.700 -0.204 0.000 2.382 289 S HA -0.149 4.318 4.470 -0.005 0.000 0.228 289 S C 1.746 176.287 174.600 -0.098 0.000 1.027 289 S CA 1.271 59.380 58.200 -0.151 0.000 0.991 289 S CB -0.560 62.568 63.200 -0.120 0.000 0.823 289 S HN 0.393 nan 8.310 nan 0.000 0.469 290 N N 2.244 120.900 118.700 -0.073 0.000 2.457 290 N HA 0.105 4.843 4.740 -0.005 0.000 0.180 290 N C 0.895 176.388 175.510 -0.029 0.000 1.050 290 N CA 0.652 53.676 53.050 -0.044 0.000 0.906 290 N CB -0.392 38.076 38.487 -0.032 0.000 0.968 290 N HN 0.565 nan 8.380 nan 0.000 0.445 291 N N -0.277 118.402 118.700 -0.034 0.000 2.197 291 N HA 0.023 4.760 4.740 -0.005 0.000 0.201 291 N C 1.475 176.989 175.510 0.008 0.000 1.148 291 N CA 0.009 53.055 53.050 -0.007 0.000 0.883 291 N CB 0.939 39.426 38.487 -0.000 0.000 1.012 291 N HN -0.043 nan 8.380 nan 0.000 0.507 292 V N 1.827 121.732 119.914 -0.015 0.000 2.343 292 V HA -0.199 3.918 4.120 -0.005 0.000 0.247 292 V C 2.281 178.363 176.094 -0.020 0.000 1.051 292 V CA 1.905 64.217 62.300 0.019 0.000 1.036 292 V CB -0.135 31.692 31.823 0.006 0.000 0.654 292 V HN 0.250 nan 8.190 nan 0.000 0.451 293 E N -0.402 119.756 120.200 -0.070 0.000 2.110 293 E HA -0.195 4.152 4.350 -0.005 0.000 0.193 293 E C 2.163 178.796 176.600 0.054 0.000 0.988 293 E CA 1.317 57.669 56.400 -0.080 0.000 0.804 293 E CB -0.298 29.396 29.700 -0.011 0.000 0.745 293 E HN 0.692 nan 8.360 nan 0.000 0.458 294 A N 0.152 123.009 122.820 0.062 0.000 1.930 294 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 294 A C 2.387 180.031 177.584 0.099 0.000 1.175 294 A CA 1.288 53.377 52.037 0.086 0.000 0.627 294 A CB -0.712 18.325 19.000 0.061 0.000 0.815 294 A HN 0.490 nan 8.150 nan 0.000 0.443 295 C N -0.849 118.503 119.300 0.087 0.000 2.440 295 C HA 0.030 4.487 4.460 -0.005 0.000 0.278 295 C C 2.608 177.680 174.990 0.137 0.000 1.295 295 C CA 0.843 59.921 59.018 0.100 0.000 1.738 295 C CB -1.417 26.385 27.740 0.103 0.000 1.987 295 C HN 0.622 nan 8.230 nan 0.000 0.492 296 L N 0.291 121.603 121.223 0.147 0.000 2.072 296 L HA -0.081 4.256 4.340 -0.005 0.000 0.205 296 L C 2.373 179.526 176.870 0.470 0.000 1.079 296 L CA 1.439 56.434 54.840 0.257 0.000 0.752 296 L CB -0.508 41.547 42.059 -0.006 0.000 0.906 296 L HN 0.299 nan 8.230 nan 0.000 0.436 297 I N 0.051 120.847 120.570 0.376 0.000 2.286 297 I HA -0.292 3.875 4.170 -0.005 0.000 0.248 297 I C 2.199 178.475 176.117 0.266 0.000 1.115 297 I CA 1.379 62.888 61.300 0.349 0.000 1.392 297 I CB -0.271 37.878 38.000 0.248 0.000 1.065 297 I HN 0.291 nan 8.210 nan 0.000 0.418 298 D N 0.419 120.937 120.400 0.196 0.000 2.117 298 D HA -0.167 4.470 4.640 -0.005 0.000 0.198 298 D C 2.189 178.560 176.300 0.118 0.000 0.982 298 D CA 0.978 55.056 54.000 0.131 0.000 0.828 298 D CB 0.024 40.880 40.800 0.093 0.000 0.967 298 D HN 0.069 nan 8.370 nan 0.000 0.464 299 V N -0.605 119.386 119.914 0.129 0.000 2.515 299 V HA -0.136 3.982 4.120 -0.005 0.000 0.250 299 V C 1.857 177.923 176.094 -0.047 0.000 1.058 299 V CA 1.338 63.654 62.300 0.026 0.000 1.064 299 V CB -0.476 31.336 31.823 -0.018 0.000 0.675 299 V HN 0.177 nan 8.190 nan 0.000 0.461 300 F N 0.407 120.376 119.950 0.031 0.000 2.149 300 F HA -0.025 4.499 4.527 -0.005 0.000 0.294 300 F C 2.401 178.174 175.800 -0.046 0.000 1.095 300 F CA 1.671 59.654 58.000 -0.029 0.000 1.276 300 F CB -0.259 38.739 39.000 -0.004 0.000 1.023 300 F HN 0.010 nan 8.300 nan 0.000 0.480 301 K N -0.377 120.134 120.400 0.184 0.000 2.211 301 K HA -0.088 4.229 4.320 -0.005 0.000 0.203 301 K C 2.047 178.674 176.600 0.044 0.000 1.050 301 K CA 1.253 57.595 56.287 0.091 0.000 0.945 301 K CB -0.285 32.266 32.500 0.084 0.000 0.732 301 K HN 0.096 nan 8.250 nan 0.000 0.451 302 S N 0.727 116.448 115.700 0.034 0.000 2.447 302 S HA -0.074 4.393 4.470 -0.005 0.000 0.233 302 S C 1.601 176.195 174.600 -0.009 0.000 1.006 302 S CA 1.205 59.410 58.200 0.009 0.000 0.957 302 S CB 0.088 63.291 63.200 0.004 0.000 0.773 302 S HN 0.268 nan 8.310 nan 0.000 0.507 303 V N -2.437 117.460 119.914 -0.027 0.000 3.276 303 V HA 0.652 4.769 4.120 -0.005 0.000 0.319 303 V C 1.104 177.172 176.094 -0.042 0.000 1.427 303 V CA 0.071 62.346 62.300 -0.042 0.000 1.102 303 V CB -0.560 31.219 31.823 -0.072 0.000 1.020 303 V HN 0.368 nan 8.190 nan 0.000 0.456 304 G N 1.366 110.154 108.800 -0.019 0.000 2.155 304 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.257 304 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.257 304 G C 0.003 174.886 174.900 -0.027 0.000 0.983 304 G CA 0.643 45.733 45.100 -0.016 0.000 0.676 304 G HN 0.655 nan 8.290 nan 0.000 0.528 305 I N 1.599 122.152 120.570 -0.028 0.000 2.365 305 I HA 0.256 4.423 4.170 -0.005 0.000 0.291 305 I C 0.820 176.954 176.117 0.028 0.000 1.004 305 I CA -0.532 60.747 61.300 -0.035 0.000 1.311 305 I CB 1.309 39.239 38.000 -0.116 0.000 1.401 305 I HN -0.028 nan 8.210 nan 0.000 0.491 306 T N 7.545 122.064 114.554 -0.059 0.000 2.799 306 T HA 0.148 4.495 4.350 -0.005 0.000 0.296 306 T C -2.203 172.341 174.700 -0.260 0.000 0.947 306 T CA -0.767 61.266 62.100 -0.112 0.000 1.141 306 T CB 0.113 68.910 68.868 -0.118 0.000 0.891 306 T HN 0.327 nan 8.240 nan 0.000 0.533 307 P HA 0.132 nan 4.420 nan 0.000 0.265 307 P C -2.144 174.708 177.300 -0.746 0.000 1.193 307 P CA -1.069 61.577 63.100 -0.755 0.000 0.765 307 P CB -0.213 31.230 31.700 -0.429 0.000 0.823 308 P HA 0.041 nan 4.420 nan 0.000 0.268 308 P C 0.319 177.185 177.300 -0.723 0.000 1.205 308 P CA 0.202 62.910 63.100 -0.653 0.000 0.771 308 P CB 1.059 32.449 31.700 -0.516 0.000 0.858 309 E N 0.208 120.143 120.200 -0.441 0.000 2.204 309 E HA -0.125 4.222 4.350 -0.005 0.000 0.194 309 E C 0.304 176.680 176.600 -0.373 0.000 0.989 309 E CA 0.993 57.177 56.400 -0.359 0.000 0.824 309 E CB 0.119 29.694 29.700 -0.207 0.000 0.756 309 E HN 0.478 nan 8.360 nan 0.000 0.477 310 D N -1.488 118.712 120.400 -0.334 0.000 2.481 310 D HA 0.069 4.706 4.640 -0.005 0.000 0.246 310 D C -0.487 175.730 176.300 -0.138 0.000 1.109 310 D CA -0.620 53.266 54.000 -0.190 0.000 0.845 310 D CB 0.524 41.287 40.800 -0.061 0.000 1.160 310 D HN -0.014 nan 8.370 nan 0.000 0.534 311 W N 2.375 123.740 121.300 0.110 0.000 2.611 311 W HA 0.014 4.671 4.660 -0.004 0.000 0.251 311 W C 1.746 178.512 176.519 0.412 0.000 1.265 311 W CA -0.288 57.225 57.345 0.281 0.000 1.295 311 W CB 0.109 29.727 29.460 0.263 0.000 1.129 311 W HN 0.378 nan 8.180 nan 0.000 0.630 312 N N -0.210 118.733 118.700 0.405 0.000 2.512 312 N HA -0.083 4.654 4.740 -0.005 0.000 0.183 312 N C 1.303 177.004 175.510 0.317 0.000 1.073 312 N CA 0.984 54.245 53.050 0.352 0.000 0.911 312 N CB -0.118 38.483 38.487 0.190 0.000 0.964 312 N HN 0.069 nan 8.380 nan 0.000 0.447 313 S N 0.439 116.291 115.700 0.254 0.000 2.522 313 S HA 0.121 4.588 4.470 -0.005 0.000 0.227 313 S C 0.957 175.692 174.600 0.225 0.000 0.986 313 S CA 0.342 58.656 58.200 0.189 0.000 0.929 313 S CB 0.271 63.528 63.200 0.094 0.000 0.769 313 S HN 0.210 nan 8.310 nan 0.000 0.529 314 L N 1.216 122.593 121.223 0.257 0.000 2.334 314 L HA 0.589 4.926 4.340 -0.005 0.000 0.270 314 L C -0.293 176.541 176.870 -0.060 0.000 1.018 314 L CA -1.292 53.558 54.840 0.017 0.000 0.811 314 L CB 0.923 42.820 42.059 -0.271 0.000 1.271 314 L HN 0.191 nan 8.230 nan 0.000 0.443 315 F N -1.284 118.576 119.950 -0.151 0.000 2.377 315 F HA 0.652 5.176 4.527 -0.005 0.000 0.328 315 F C -1.109 174.493 175.800 -0.331 0.000 1.094 315 F CA -1.038 56.931 58.000 -0.052 0.000 1.093 315 F CB 0.579 39.631 39.000 0.086 0.000 1.214 315 F HN 0.207 nan 8.300 nan 0.000 0.518 316 W N 3.046 124.607 121.300 0.434 0.000 2.739 316 W HA 0.653 5.310 4.660 -0.005 0.000 0.331 316 W C -1.499 175.133 176.519 0.188 0.000 1.049 316 W CA -0.643 56.880 57.345 0.297 0.000 1.234 316 W CB 1.928 31.662 29.460 0.457 0.000 1.404 316 W HN 0.285 nan 8.180 nan 0.000 0.477 317 I N 5.373 126.107 120.570 0.274 0.000 2.833 317 I HA 0.200 4.367 4.170 -0.005 0.000 0.286 317 I C -2.200 173.921 176.117 0.007 0.000 1.287 317 I CA -1.836 59.521 61.300 0.095 0.000 1.046 317 I CB 0.402 38.412 38.000 0.018 0.000 1.612 317 I HN -0.066 nan 8.210 nan 0.000 0.585 318 P HA 0.142 nan 4.420 nan 0.000 0.288 318 P C -0.527 176.694 177.300 -0.133 0.000 1.267 318 P CA -0.361 62.647 63.100 -0.154 0.000 0.815 318 P CB 0.869 32.343 31.700 -0.377 0.000 0.989 319 H N 5.251 124.178 119.070 -0.238 0.000 2.975 319 H HA 0.115 4.668 4.556 -0.005 0.000 0.303 319 H C -1.671 173.713 175.328 0.093 0.000 1.023 319 H CA -1.479 54.510 56.048 -0.098 0.000 1.473 319 H CB 0.072 29.738 29.762 -0.161 0.000 1.498 319 H HN 0.198 nan 8.280 nan 0.000 0.549 320 P HA 0.103 nan 4.420 nan 0.000 0.225 320 P C 0.846 177.887 177.300 -0.432 0.000 1.813 320 P CA 0.057 62.947 63.100 -0.351 0.000 1.013 320 P CB 0.066 31.636 31.700 -0.218 0.000 1.961 321 G N 1.047 109.658 108.800 -0.316 0.000 2.448 321 G HA2 0.114 4.072 3.960 -0.005 0.000 0.219 321 G HA3 0.114 4.072 3.960 -0.005 0.000 0.219 321 G C 0.706 175.602 174.900 -0.006 0.000 1.127 321 G CA 0.596 45.697 45.100 0.001 0.000 0.766 321 G HN 0.659 nan 8.290 nan 0.000 0.552 322 G N -2.287 106.487 108.800 -0.043 0.000 2.387 322 G HA2 0.364 4.321 3.960 -0.005 0.000 0.294 322 G HA3 0.364 4.321 3.960 -0.005 0.000 0.294 322 G C 0.255 175.133 174.900 -0.036 0.000 1.509 322 G CA -0.006 45.061 45.100 -0.055 0.000 0.806 322 G HN 0.034 nan 8.290 nan 0.000 0.546 323 R N 0.015 120.494 120.500 -0.035 0.000 2.081 323 R HA -0.063 4.274 4.340 -0.005 0.000 0.235 323 R C 2.624 178.926 176.300 0.004 0.000 1.131 323 R CA 2.279 58.376 56.100 -0.006 0.000 0.960 323 R CB -0.411 29.884 30.300 -0.008 0.000 0.856 323 R HN 0.636 nan 8.270 nan 0.000 0.436 324 A N 0.938 123.751 122.820 -0.011 0.000 1.969 324 A HA -0.097 4.220 4.320 -0.005 0.000 0.218 324 A C 2.149 179.723 177.584 -0.017 0.000 1.169 324 A CA 1.059 53.089 52.037 -0.012 0.000 0.635 324 A CB -0.353 18.638 19.000 -0.016 0.000 0.810 324 A HN 0.330 nan 8.150 nan 0.000 0.445 325 I N -0.389 120.168 120.570 -0.023 0.000 2.202 325 I HA -0.245 3.923 4.170 -0.005 0.000 0.242 325 I C 2.337 178.450 176.117 -0.005 0.000 1.091 325 I CA 1.085 62.349 61.300 -0.059 0.000 1.368 325 I CB -0.335 37.625 38.000 -0.067 0.000 1.058 325 I HN 0.288 nan 8.210 nan 0.000 0.410 326 L N 0.210 121.468 121.223 0.058 0.000 2.046 326 L HA -0.224 4.113 4.340 -0.005 0.000 0.208 326 L C 2.172 179.184 176.870 0.237 0.000 1.077 326 L CA 1.239 56.197 54.840 0.197 0.000 0.747 326 L CB -0.750 41.406 42.059 0.162 0.000 0.896 326 L HN 0.256 nan 8.230 nan 0.000 0.432 327 D N -0.125 120.333 120.400 0.096 0.000 2.097 327 D HA -0.191 4.446 4.640 -0.005 0.000 0.195 327 D C 2.321 178.614 176.300 -0.012 0.000 0.989 327 D CA 1.202 55.221 54.000 0.031 0.000 0.827 327 D CB -0.155 40.650 40.800 0.008 0.000 0.966 327 D HN 0.364 nan 8.370 nan 0.000 0.456 328 Q N -0.013 119.777 119.800 -0.017 0.000 2.172 328 Q HA -0.041 4.296 4.340 -0.005 0.000 0.200 328 Q C 2.285 178.245 176.000 -0.067 0.000 0.964 328 Q CA 0.536 56.310 55.803 -0.048 0.000 0.855 328 Q CB 0.252 28.957 28.738 -0.056 0.000 0.918 328 Q HN 0.143 nan 8.270 nan 0.000 0.444 329 V N 0.968 120.863 119.914 -0.033 0.000 2.379 329 V HA -0.231 3.887 4.120 -0.005 0.000 0.245 329 V C 2.139 178.142 176.094 -0.150 0.000 1.044 329 V CA 1.851 64.126 62.300 -0.041 0.000 1.036 329 V CB -0.419 31.464 31.823 0.100 0.000 0.664 329 V HN 0.394 nan 8.190 nan 0.000 0.453 330 E N 0.455 120.538 120.200 -0.195 0.000 2.077 330 E HA -0.235 4.112 4.350 -0.005 0.000 0.193 330 E C 2.224 178.637 176.600 -0.312 0.000 0.989 330 E CA 1.483 57.570 56.400 -0.522 0.000 0.800 330 E CB -0.206 29.191 29.700 -0.506 0.000 0.746 330 E HN 0.556 nan 8.360 nan 0.000 0.452 331 A N 0.923 123.635 122.820 -0.181 0.000 1.898 331 A HA -0.172 4.145 4.320 -0.005 0.000 0.216 331 A C 2.118 179.641 177.584 -0.101 0.000 1.181 331 A CA 1.754 53.719 52.037 -0.120 0.000 0.620 331 A CB -0.377 18.575 19.000 -0.080 0.000 0.819 331 A HN 0.092 nan 8.150 nan 0.000 0.442 332 K N -0.123 120.211 120.400 -0.109 0.000 2.148 332 K HA 0.085 4.402 4.320 -0.005 0.000 0.204 332 K C 1.363 177.913 176.600 -0.082 0.000 1.050 332 K CA 1.089 57.325 56.287 -0.085 0.000 0.942 332 K CB -0.365 32.080 32.500 -0.093 0.000 0.724 332 K HN 0.476 nan 8.250 nan 0.000 0.446 333 L N -0.052 121.071 121.223 -0.168 0.000 2.592 333 L HA 0.146 4.484 4.340 -0.005 0.000 0.227 333 L C -0.123 176.762 176.870 0.026 0.000 1.127 333 L CA -0.159 54.592 54.840 -0.149 0.000 0.884 333 L CB -0.057 41.702 42.059 -0.499 0.000 1.065 333 L HN 0.052 nan 8.230 nan 0.000 0.457 334 K N 0.665 121.040 120.400 -0.041 0.000 3.077 334 K HA -0.169 4.149 4.320 -0.005 0.000 0.264 334 K C -0.417 176.152 176.600 -0.053 0.000 1.008 334 K CA 0.651 56.923 56.287 -0.026 0.000 0.740 334 K CB -1.916 30.605 32.500 0.035 0.000 1.273 334 K HN 0.255 nan 8.250 nan 0.000 0.477 335 L N 0.609 121.727 121.223 -0.175 0.000 2.371 335 L HA 0.272 4.609 4.340 -0.005 0.000 0.272 335 L C 1.112 177.872 176.870 -0.183 0.000 1.124 335 L CA -0.601 54.107 54.840 -0.221 0.000 0.816 335 L CB 0.820 42.556 42.059 -0.538 0.000 1.129 335 L HN 0.147 nan 8.230 nan 0.000 0.448 336 R N 3.142 123.583 120.500 -0.098 0.000 2.641 336 R HA 0.116 4.453 4.340 -0.005 0.000 0.269 336 R C -1.323 174.924 176.300 -0.087 0.000 1.074 336 R CA -1.399 54.665 56.100 -0.061 0.000 1.133 336 R CB 0.422 30.720 30.300 -0.002 0.000 1.029 336 R HN 0.440 nan 8.270 nan 0.000 0.488 337 P HA -0.256 nan 4.420 nan 0.000 0.217 337 P C 0.697 178.002 177.300 0.009 0.000 1.148 337 P CA 1.521 64.595 63.100 -0.042 0.000 0.834 337 P CB 0.128 31.814 31.700 -0.024 0.000 0.783 338 E N 0.271 120.491 120.200 0.033 0.000 2.418 338 E HA -0.130 4.217 4.350 -0.005 0.000 0.197 338 E C 1.404 178.093 176.600 0.148 0.000 1.026 338 E CA 0.710 57.159 56.400 0.083 0.000 0.862 338 E CB -0.404 29.342 29.700 0.075 0.000 0.799 338 E HN 0.148 nan 8.360 nan 0.000 0.518 339 K N 0.605 121.085 120.400 0.132 0.000 2.097 339 K HA -0.011 4.306 4.320 -0.005 0.000 0.205 339 K C 1.522 178.421 176.600 0.497 0.000 1.050 339 K CA 0.831 57.278 56.287 0.267 0.000 0.938 339 K CB -0.354 32.221 32.500 0.125 0.000 0.718 339 K HN 0.325 nan 8.250 nan 0.000 0.442 340 F N 0.648 120.665 119.950 0.112 0.000 2.668 340 F HA 0.180 4.705 4.527 -0.004 0.000 0.297 340 F C 2.076 177.938 175.800 0.103 0.000 1.124 340 F CA -0.634 57.432 58.000 0.110 0.000 1.353 340 F CB 0.248 39.274 39.000 0.043 0.000 0.992 340 F HN 0.005 nan 8.300 nan 0.000 0.524 341 R N 1.269 121.936 120.500 0.278 0.000 2.096 341 R HA -0.226 4.111 4.340 -0.005 0.000 0.240 341 R C 2.341 178.737 176.300 0.159 0.000 1.139 341 R CA 1.814 58.019 56.100 0.176 0.000 0.952 341 R CB -0.301 30.084 30.300 0.141 0.000 0.854 341 R HN 0.297 nan 8.270 nan 0.000 0.436 342 A N 0.494 123.420 122.820 0.176 0.000 1.933 342 A HA -0.092 4.225 4.320 -0.005 0.000 0.218 342 A C 2.344 180.007 177.584 0.131 0.000 1.175 342 A CA 1.715 53.843 52.037 0.152 0.000 0.628 342 A CB -0.705 18.388 19.000 0.156 0.000 0.814 342 A HN 0.581 nan 8.150 nan 0.000 0.444 343 A N -0.276 122.607 122.820 0.105 0.000 1.898 343 A HA -0.114 4.203 4.320 -0.005 0.000 0.216 343 A C 2.242 179.861 177.584 0.058 0.000 1.181 343 A CA 1.362 53.416 52.037 0.029 0.000 0.620 343 A CB -0.402 18.526 19.000 -0.121 0.000 0.819 343 A HN 0.535 nan 8.150 nan 0.000 0.442 344 R N -0.983 119.579 120.500 0.103 0.000 2.148 344 R HA -0.038 4.300 4.340 -0.005 0.000 0.223 344 R C 2.064 178.451 176.300 0.145 0.000 1.088 344 R CA 1.524 57.695 56.100 0.118 0.000 0.985 344 R CB -0.524 29.850 30.300 0.124 0.000 0.880 344 R HN 0.490 nan 8.270 nan 0.000 0.451 345 T N 0.685 115.321 114.554 0.137 0.000 2.777 345 T HA -0.067 4.280 4.350 -0.005 0.000 0.266 345 T C 1.978 176.790 174.700 0.186 0.000 1.040 345 T CA 1.054 63.246 62.100 0.153 0.000 1.141 345 T CB -0.042 68.904 68.868 0.131 0.000 0.868 345 T HN -0.017 nan 8.240 nan 0.000 0.444 346 V N 1.456 121.485 119.914 0.190 0.000 2.358 346 V HA -0.060 4.057 4.120 -0.005 0.000 0.246 346 V C 2.360 178.534 176.094 0.132 0.000 1.047 346 V CA 1.087 63.535 62.300 0.248 0.000 1.035 346 V CB -0.558 31.400 31.823 0.224 0.000 0.658 346 V HN 0.320 nan 8.190 nan 0.000 0.452 347 L N -0.425 120.843 121.223 0.074 0.000 2.083 347 L HA -0.162 4.175 4.340 -0.005 0.000 0.209 347 L C 2.113 178.973 176.870 -0.017 0.000 1.083 347 L CA 2.019 56.862 54.840 0.004 0.000 0.752 347 L CB -0.687 41.376 42.059 0.007 0.000 0.899 347 L HN 0.522 nan 8.230 nan 0.000 0.433 348 W N 0.444 121.687 121.300 -0.095 0.000 2.378 348 W HA -0.191 4.467 4.660 -0.004 0.000 0.313 348 W C 1.797 178.193 176.519 -0.205 0.000 1.197 348 W CA 1.733 59.002 57.345 -0.126 0.000 1.304 348 W CB -0.127 29.277 29.460 -0.094 0.000 1.148 348 W HN 0.258 nan 8.180 nan 0.000 0.494 349 D N -1.292 119.009 120.400 -0.166 0.000 2.224 349 D HA -0.112 4.525 4.640 -0.005 0.000 0.205 349 D C 1.092 176.910 176.300 -0.804 0.000 0.965 349 D CA 1.513 55.192 54.000 -0.535 0.000 0.852 349 D CB -0.475 39.880 40.800 -0.741 0.000 0.947 349 D HN 0.330 nan 8.370 nan 0.000 0.494 350 Y N -0.978 119.226 120.300 -0.161 0.000 2.448 350 Y HA 0.380 4.927 4.550 -0.005 0.000 0.257 350 Y C 1.501 177.216 175.900 -0.307 0.000 1.089 350 Y CA -0.070 57.886 58.100 -0.239 0.000 1.245 350 Y CB 0.957 39.178 38.460 -0.397 0.000 1.282 350 Y HN -0.008 nan 8.280 nan 0.000 0.529 351 G N 1.805 110.504 108.800 -0.170 0.000 2.593 351 G HA2 -0.316 3.642 3.960 -0.005 0.000 0.237 351 G HA3 -0.316 3.642 3.960 -0.005 0.000 0.237 351 G C -0.744 174.079 174.900 -0.128 0.000 1.312 351 G CA -0.300 44.684 45.100 -0.194 0.000 0.896 351 G HN 0.280 nan 8.290 nan 0.000 0.574 352 N N 0.668 119.312 118.700 -0.093 0.000 2.500 352 N HA 0.471 5.208 4.740 -0.005 0.000 0.236 352 N C 0.918 176.476 175.510 0.080 0.000 1.022 352 N CA -0.334 52.722 53.050 0.010 0.000 0.935 352 N CB 0.252 38.784 38.487 0.075 0.000 1.147 352 N HN 0.479 nan 8.380 nan 0.000 0.512 353 M N 3.506 123.101 119.600 -0.008 0.000 2.719 353 M HA 0.070 4.547 4.480 -0.005 0.000 0.247 353 M C 0.631 176.919 176.300 -0.021 0.000 1.287 353 M CA -0.350 54.913 55.300 -0.060 0.000 1.004 353 M CB -0.015 32.470 32.600 -0.192 0.000 1.514 353 M HN 0.279 nan 8.290 nan 0.000 0.462 354 V N -1.447 118.512 119.914 0.076 0.000 0.690 354 V HA -0.482 3.636 4.120 -0.005 0.000 0.092 354 V C 1.637 177.696 176.094 -0.060 0.000 0.791 354 V CA 2.059 64.350 62.300 -0.016 0.000 3.101 354 V CB -2.042 29.650 31.823 -0.219 0.000 0.196 354 V HN 0.715 nan 8.190 nan 0.000 0.102 355 S N 1.305 116.907 115.700 -0.163 0.000 2.442 355 S HA 0.037 4.504 4.470 -0.005 0.000 0.236 355 S C 1.633 176.167 174.600 -0.111 0.000 1.007 355 S CA 2.194 60.285 58.200 -0.181 0.000 0.965 355 S CB -0.442 62.625 63.200 -0.222 0.000 0.773 355 S HN 1.855 nan 8.310 nan 0.000 0.504 356 A N 1.192 123.972 122.820 -0.068 0.000 2.119 356 A HA 0.211 4.529 4.320 -0.005 0.000 0.216 356 A C 2.316 179.953 177.584 0.090 0.000 1.152 356 A CA 1.013 53.050 52.037 0.000 0.000 0.708 356 A CB -0.832 18.180 19.000 0.020 0.000 0.805 356 A HN 0.512 nan 8.150 nan 0.000 0.460 357 S N -0.005 115.725 115.700 0.050 0.000 2.359 357 S HA -0.188 4.279 4.470 -0.005 0.000 0.224 357 S C 2.076 176.732 174.600 0.092 0.000 1.035 357 S CA 1.843 60.076 58.200 0.056 0.000 1.018 357 S CB -0.707 62.547 63.200 0.090 0.000 0.876 357 S HN 0.870 nan 8.310 nan 0.000 0.448 358 V N 0.555 120.517 119.914 0.079 0.000 2.490 358 V HA 0.018 4.135 4.120 -0.005 0.000 0.250 358 V C 2.240 178.326 176.094 -0.014 0.000 1.061 358 V CA 1.866 64.177 62.300 0.018 0.000 1.064 358 V CB -1.646 30.161 31.823 -0.027 0.000 0.670 358 V HN 0.431 nan 8.190 nan 0.000 0.461 359 G N -1.395 107.398 108.800 -0.011 0.000 2.408 359 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.217 359 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.217 359 G C 1.425 176.295 174.900 -0.050 0.000 1.150 359 G CA 0.957 46.017 45.100 -0.066 0.000 0.776 359 G HN 0.569 nan 8.290 nan 0.000 0.542 360 Y N 0.533 120.761 120.300 -0.120 0.000 2.242 360 Y HA 0.026 4.573 4.550 -0.005 0.000 0.291 360 Y C 2.704 178.575 175.900 -0.049 0.000 1.137 360 Y CA 0.933 58.960 58.100 -0.121 0.000 1.181 360 Y CB 0.020 38.378 38.460 -0.171 0.000 0.989 360 Y HN 0.130 nan 8.280 nan 0.000 0.527 361 I N -1.239 119.412 120.570 0.135 0.000 2.252 361 I HA -0.268 3.899 4.170 -0.005 0.000 0.245 361 I C 2.139 178.274 176.117 0.031 0.000 1.102 361 I CA 0.803 62.156 61.300 0.088 0.000 1.385 361 I CB -0.340 37.692 38.000 0.054 0.000 1.064 361 I HN 0.177 nan 8.210 nan 0.000 0.414 362 L N 0.962 122.155 121.223 -0.049 0.000 2.083 362 L HA -0.240 4.097 4.340 -0.005 0.000 0.209 362 L C 1.983 178.817 176.870 -0.060 0.000 1.083 362 L CA 1.956 56.700 54.840 -0.160 0.000 0.752 362 L CB -0.637 41.248 42.059 -0.292 0.000 0.899 362 L HN 0.198 nan 8.230 nan 0.000 0.433 363 D N -0.914 119.460 120.400 -0.042 0.000 2.097 363 D HA -0.237 4.400 4.640 -0.005 0.000 0.197 363 D C 2.095 178.418 176.300 0.038 0.000 0.984 363 D CA 1.199 55.184 54.000 -0.026 0.000 0.826 363 D CB 0.089 40.816 40.800 -0.123 0.000 0.973 363 D HN 0.403 nan 8.370 nan 0.000 0.460 364 E N -0.028 120.213 120.200 0.068 0.000 2.077 364 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 364 E C 2.204 178.867 176.600 0.106 0.000 0.989 364 E CA 1.125 57.591 56.400 0.109 0.000 0.800 364 E CB -0.476 29.316 29.700 0.155 0.000 0.746 364 E HN 0.409 nan 8.360 nan 0.000 0.452 365 M N 0.268 119.930 119.600 0.104 0.000 2.067 365 M HA -0.207 4.270 4.480 -0.005 0.000 0.260 365 M C 2.185 178.571 176.300 0.144 0.000 1.069 365 M CA 2.363 57.733 55.300 0.118 0.000 1.117 365 M CB -0.168 32.495 32.600 0.105 0.000 1.334 365 M HN 0.130 nan 8.290 nan 0.000 0.407 366 R N -0.213 120.414 120.500 0.210 0.000 2.115 366 R HA -0.052 4.285 4.340 -0.005 0.000 0.230 366 R C 1.905 178.319 176.300 0.191 0.000 1.111 366 R CA 1.542 57.809 56.100 0.279 0.000 0.976 366 R CB -0.858 29.658 30.300 0.360 0.000 0.870 366 R HN 0.374 nan 8.270 nan 0.000 0.445 367 R N 0.494 121.071 120.500 0.127 0.000 2.075 367 R HA 0.080 4.418 4.340 -0.005 0.000 0.232 367 R C 1.908 178.247 176.300 0.065 0.000 1.126 367 R CA 1.231 57.384 56.100 0.088 0.000 0.963 367 R CB -0.087 30.254 30.300 0.069 0.000 0.858 367 R HN 0.112 nan 8.270 nan 0.000 0.435 368 K N 0.120 120.560 120.400 0.068 0.000 2.155 368 K HA 0.032 4.350 4.320 -0.005 0.000 0.203 368 K C 2.072 178.686 176.600 0.023 0.000 1.052 368 K CA 1.025 57.342 56.287 0.049 0.000 0.948 368 K CB 0.023 32.561 32.500 0.063 0.000 0.728 368 K HN 0.039 nan 8.250 nan 0.000 0.448 369 S N 1.109 116.819 115.700 0.018 0.000 2.383 369 S HA -0.086 4.381 4.470 -0.005 0.000 0.227 369 S C 2.078 176.620 174.600 -0.096 0.000 1.026 369 S CA 1.144 59.318 58.200 -0.043 0.000 0.981 369 S CB -0.069 63.089 63.200 -0.069 0.000 0.818 369 S HN 0.407 nan 8.310 nan 0.000 0.472 370 A N 1.294 124.071 122.820 -0.072 0.000 1.968 370 A HA 0.298 4.615 4.320 -0.005 0.000 0.217 370 A C 2.270 179.822 177.584 -0.052 0.000 1.169 370 A CA 1.374 53.354 52.037 -0.095 0.000 0.638 370 A CB -0.790 18.203 19.000 -0.011 0.000 0.812 370 A HN 0.487 nan 8.150 nan 0.000 0.446 371 A N -0.167 122.642 122.820 -0.019 0.000 1.929 371 A HA -0.044 4.274 4.320 -0.005 0.000 0.216 371 A C 2.010 179.584 177.584 -0.016 0.000 1.176 371 A CA 1.498 53.530 52.037 -0.009 0.000 0.628 371 A CB -0.269 18.738 19.000 0.010 0.000 0.816 371 A HN 0.478 nan 8.150 nan 0.000 0.444 372 K N -1.325 119.063 120.400 -0.021 0.000 2.418 372 K HA 0.190 4.507 4.320 -0.005 0.000 0.195 372 K C 0.885 177.462 176.600 -0.038 0.000 1.035 372 K CA 0.454 56.729 56.287 -0.021 0.000 1.003 372 K CB -0.020 32.472 32.500 -0.012 0.000 0.793 372 K HN 0.628 nan 8.250 nan 0.000 0.494 373 G N 2.102 110.865 108.800 -0.061 0.000 2.198 373 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.257 373 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.257 373 G C 0.021 174.865 174.900 -0.093 0.000 1.042 373 G CA -0.127 44.925 45.100 -0.080 0.000 0.791 373 G HN 0.122 nan 8.290 nan 0.000 0.502 374 L N -0.963 120.195 121.223 -0.109 0.000 2.476 374 L HA 0.320 4.657 4.340 -0.005 0.000 0.255 374 L C 1.944 178.722 176.870 -0.153 0.000 1.218 374 L CA -0.286 54.490 54.840 -0.108 0.000 0.819 374 L CB 0.233 42.236 42.059 -0.092 0.000 1.119 374 L HN 0.223 nan 8.230 nan 0.000 0.485 375 E N -0.440 119.687 120.200 -0.122 0.000 2.110 375 E HA -0.100 4.247 4.350 -0.005 0.000 0.193 375 E C 0.447 176.926 176.600 -0.200 0.000 0.988 375 E CA 1.395 57.718 56.400 -0.130 0.000 0.804 375 E CB -0.076 29.579 29.700 -0.074 0.000 0.745 375 E HN 0.791 nan 8.360 nan 0.000 0.458 376 T N -3.986 110.424 114.554 -0.240 0.000 2.838 376 T HA 0.318 4.665 4.350 -0.005 0.000 0.292 376 T C 0.163 174.612 174.700 -0.418 0.000 1.113 376 T CA -0.827 61.074 62.100 -0.333 0.000 1.008 376 T CB 0.314 69.024 68.868 -0.264 0.000 1.259 376 T HN -0.032 nan 8.240 nan 0.000 0.520 377 Y N 0.439 120.479 120.300 -0.434 0.000 2.509 377 Y HA 0.248 4.795 4.550 -0.005 0.000 0.293 377 Y C 2.246 177.890 175.900 -0.426 0.000 1.133 377 Y CA 0.820 58.635 58.100 -0.475 0.000 1.283 377 Y CB 0.033 38.006 38.460 -0.812 0.000 1.001 377 Y HN 0.858 nan 8.280 nan 0.000 0.555 378 G N 0.217 108.718 108.800 -0.498 0.000 3.860 378 G HA2 0.256 4.213 3.960 -0.005 0.000 0.269 378 G HA3 0.256 4.213 3.960 -0.005 0.000 0.269 378 G C -0.114 174.539 174.900 -0.412 0.000 1.112 378 G CA -0.272 44.263 45.100 -0.941 0.000 1.674 378 G HN 0.455 nan 8.290 nan 0.000 0.628 379 E N -0.839 119.269 120.200 -0.153 0.000 2.722 379 E HA -0.287 4.060 4.350 -0.005 0.000 0.265 379 E C 1.582 178.184 176.600 0.003 0.000 1.081 379 E CA 0.647 57.042 56.400 -0.009 0.000 0.781 379 E CB -1.297 28.468 29.700 0.108 0.000 1.372 379 E HN 1.289 nan 8.360 nan 0.000 0.423 380 G N -0.808 107.954 108.800 -0.064 0.000 2.176 380 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.253 380 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.253 380 G C 0.272 175.182 174.900 0.018 0.000 0.979 380 G CA 0.519 45.595 45.100 -0.041 0.000 0.641 380 G HN 0.250 nan 8.290 nan 0.000 0.530 381 L N 0.218 121.493 121.223 0.087 0.000 2.360 381 L HA 0.527 4.865 4.340 -0.005 0.000 0.271 381 L C 1.526 178.529 176.870 0.220 0.000 1.057 381 L CA -1.136 53.829 54.840 0.209 0.000 0.803 381 L CB 0.930 43.199 42.059 0.350 0.000 1.207 381 L HN -0.066 nan 8.230 nan 0.000 0.445 382 E N 1.182 121.508 120.200 0.209 0.000 2.033 382 E HA -0.047 4.300 4.350 -0.005 0.000 0.189 382 E C -0.507 176.077 176.600 -0.026 0.000 0.979 382 E CA 1.239 57.665 56.400 0.044 0.000 0.802 382 E CB 0.120 29.915 29.700 0.158 0.000 0.763 382 E HN 0.451 nan 8.360 nan 0.000 0.449 383 W N -0.069 121.374 121.300 0.239 0.000 2.627 383 W HA 0.582 5.239 4.660 -0.005 0.000 0.339 383 W C 0.384 176.552 176.519 -0.586 0.000 1.058 383 W CA -0.450 56.906 57.345 0.020 0.000 1.223 383 W CB 1.854 31.393 29.460 0.132 0.000 1.389 383 W HN -0.046 nan 8.180 nan 0.000 0.541 384 G N 0.020 108.304 108.800 -0.860 0.000 2.649 384 G HA2 0.669 4.626 3.960 -0.005 0.000 0.290 384 G HA3 0.669 4.626 3.960 -0.005 0.000 0.290 384 G C -2.261 172.153 174.900 -0.810 0.000 1.426 384 G CA -0.829 43.328 45.100 -1.572 0.000 0.794 384 G HN 0.325 nan 8.290 nan 0.000 0.483 385 V N 0.221 119.704 119.914 -0.720 0.000 2.709 385 V HA 0.607 4.724 4.120 -0.005 0.000 0.308 385 V C -0.544 175.473 176.094 -0.128 0.000 1.062 385 V CA -0.713 61.394 62.300 -0.322 0.000 0.901 385 V CB 1.737 33.438 31.823 -0.202 0.000 1.003 385 V HN 0.798 nan 8.190 nan 0.000 0.425 386 L N 5.401 126.574 121.223 -0.084 0.000 2.296 386 L HA 0.701 5.038 4.340 -0.005 0.000 0.286 386 L C -1.250 175.570 176.870 -0.083 0.000 1.023 386 L CA -0.283 54.517 54.840 -0.067 0.000 0.812 386 L CB 1.047 43.048 42.059 -0.097 0.000 1.223 386 L HN 0.592 nan 8.230 nan 0.000 0.421 387 L N 5.094 126.233 121.223 -0.141 0.000 2.362 387 L HA 0.704 5.042 4.340 -0.005 0.000 0.275 387 L C 0.210 176.721 176.870 -0.599 0.000 0.998 387 L CA -0.492 54.146 54.840 -0.338 0.000 0.820 387 L CB 1.900 43.748 42.059 -0.351 0.000 1.270 387 L HN 0.691 nan 8.230 nan 0.000 0.415 388 G N 2.106 110.592 108.800 -0.524 0.000 2.415 388 G HA2 0.741 4.699 3.960 -0.005 0.000 0.327 388 G HA3 0.741 4.699 3.960 -0.005 0.000 0.327 388 G C -1.394 173.280 174.900 -0.377 0.000 1.182 388 G CA -0.218 44.638 45.100 -0.408 0.000 0.924 388 G HN 0.241 nan 8.290 nan 0.000 0.470 389 F N 0.749 120.782 119.950 0.139 0.000 2.547 389 F HA 0.844 5.367 4.527 -0.005 0.000 0.316 389 F C 0.615 176.546 175.800 0.218 0.000 1.121 389 F CA -0.746 57.357 58.000 0.171 0.000 0.911 389 F CB 2.487 41.602 39.000 0.192 0.000 1.179 389 F HN 0.859 nan 8.300 nan 0.000 0.443 390 G N 1.330 110.408 108.800 0.464 0.000 2.494 390 G HA2 0.528 4.485 3.960 -0.005 0.000 0.308 390 G HA3 0.528 4.485 3.960 -0.005 0.000 0.308 390 G C -3.385 171.753 174.900 0.396 0.000 1.263 390 G CA -1.290 44.095 45.100 0.476 0.000 0.840 390 G HN 0.228 nan 8.290 nan 0.000 0.479 391 P HA 0.301 nan 4.420 nan 0.000 0.261 391 P C 0.769 178.203 177.300 0.223 0.000 1.173 391 P CA 2.007 65.291 63.100 0.307 0.000 0.760 391 P CB 0.963 32.861 31.700 0.330 0.000 0.783 392 G N 3.323 112.201 108.800 0.130 0.000 4.278 392 G HA2 -0.105 3.852 3.960 -0.005 0.000 0.160 392 G HA3 -0.105 3.852 3.960 -0.005 0.000 0.160 392 G C -0.421 174.498 174.900 0.032 0.000 2.002 392 G CA -0.447 44.689 45.100 0.060 0.000 1.013 392 G HN 0.408 nan 8.290 nan 0.000 0.315 393 I N 3.136 123.717 120.570 0.019 0.000 2.496 393 I HA 0.414 4.581 4.170 -0.005 0.000 0.285 393 I C 0.142 176.249 176.117 -0.016 0.000 1.080 393 I CA 0.505 61.823 61.300 0.030 0.000 1.404 393 I CB 0.616 38.638 38.000 0.036 0.000 1.403 393 I HN 0.139 nan 8.210 nan 0.000 0.539 394 T N 6.125 120.637 114.554 -0.071 0.000 2.823 394 T HA 0.573 4.920 4.350 -0.005 0.000 0.279 394 T C -0.132 174.502 174.700 -0.110 0.000 0.998 394 T CA -0.485 61.467 62.100 -0.247 0.000 0.994 394 T CB 2.035 70.421 68.868 -0.804 0.000 0.960 394 T HN 0.253 nan 8.240 nan 0.000 0.448 395 V N 3.365 123.251 119.914 -0.046 0.000 2.487 395 V HA 0.414 4.532 4.120 -0.005 0.000 0.298 395 V C -0.253 175.841 176.094 -0.001 0.000 1.028 395 V CA -0.873 61.480 62.300 0.089 0.000 0.860 395 V CB 1.840 33.773 31.823 0.184 0.000 0.991 395 V HN 0.784 nan 8.190 nan 0.000 0.427 396 E N 2.687 122.882 120.200 -0.009 0.000 2.113 396 E HA 0.414 4.761 4.350 -0.005 0.000 0.273 396 E C -0.702 175.880 176.600 -0.030 0.000 0.924 396 E CA -0.309 56.084 56.400 -0.010 0.000 0.764 396 E CB 1.994 31.710 29.700 0.026 0.000 1.104 396 E HN 0.635 nan 8.360 nan 0.000 0.406 397 T N 4.004 118.556 114.554 -0.003 0.000 2.788 397 T HA 0.406 4.753 4.350 -0.005 0.000 0.296 397 T C 0.183 174.872 174.700 -0.018 0.000 1.009 397 T CA -0.598 61.504 62.100 0.002 0.000 0.949 397 T CB 0.440 69.333 68.868 0.042 0.000 0.946 397 T HN 0.206 nan 8.240 nan 0.000 0.453 398 I N 4.448 124.995 120.570 -0.038 0.000 2.354 398 I HA 0.316 4.484 4.170 -0.005 0.000 0.286 398 I C -0.234 175.843 176.117 -0.067 0.000 1.007 398 I CA -1.185 60.087 61.300 -0.047 0.000 1.167 398 I CB 0.999 38.967 38.000 -0.052 0.000 1.320 398 I HN 0.470 nan 8.210 nan 0.000 0.458 399 L N 8.267 129.447 121.223 -0.073 0.000 2.281 399 L HA 0.446 4.783 4.340 -0.005 0.000 0.285 399 L C -0.695 176.186 176.870 0.019 0.000 1.074 399 L CA 0.273 55.056 54.840 -0.095 0.000 0.817 399 L CB 0.393 42.336 42.059 -0.194 0.000 1.168 399 L HN 0.398 nan 8.230 nan 0.000 0.434 400 L N 5.298 126.533 121.223 0.020 0.000 2.346 400 L HA 0.481 4.818 4.340 -0.005 0.000 0.274 400 L C -0.552 176.381 176.870 0.104 0.000 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