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 3pc4_1_A DATA FIRST_RESID 7 DATA SEQUENCE YERPADFIDP GKPSKCKWHL GTAEKSPHIH RGIAHRQQIT PNILEVIGCT DATA SEQUENCE PLVKLNNIPA SDGIECEMYA KCEFLNPGGS VKDRIGYRMV QDAEEQGLLK DATA SEQUENCE PGYTIIEPTS GNTGIGLAMA CAVKGYKCII VMPEKMSNEK VSALRTLGAK DATA SEQUENCE IIRTPTEAAY DSPEGLIYVA QQLQRETPNS IVLDQYRNAG NPLAHYDGTA DATA SEQUENCE AEILWQLDNK VDMIVVSAGT AGTISGIGRK IKEQVPSCQI VGVDPYGSIL DATA SEQUENCE ARPAELNKTD VQFYEVEGIG YDFPPTVFDD TVVDVWTKIG DSDCFPMSRR DATA SEQUENCE LNAEEGLLCG GSSGGAMHAA LEHARKLKKG QRCVVILPDG IRNYMTKFVS DATA SEQUENCE DNWMEARNFK EPVNEHGHWW WSLAIAELEL PAPPVILKSD ATVGEAIALM DATA SEQUENCE KKHRVDQLPV VDQDDGSVLG VVGQETLITQ IVSMNRQQSD PAIKALNKRV DATA SEQUENCE IRLNESEILG KLARVLEVDP SVLILGKNPA GKVELKALAT KLDVTTFIAA DATA SEQUENCE GKQK 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.823 175.900 -0.128 0.000 1.272 7 Y CA 0.000 58.039 58.100 -0.101 0.000 1.940 7 Y CB 0.000 38.388 38.460 -0.120 0.000 1.050 8 E N 2.901 123.100 120.200 -0.002 0.000 2.175 8 E HA 0.296 4.648 4.350 0.004 0.000 0.278 8 E C -1.104 175.446 176.600 -0.082 0.000 0.969 8 E CA -0.915 55.423 56.400 -0.103 0.000 0.796 8 E CB 1.560 31.209 29.700 -0.084 0.000 1.104 8 E HN 0.794 nan 8.360 nan 0.000 0.395 9 R N 5.386 125.781 120.500 -0.175 0.000 2.267 9 R HA 0.269 4.611 4.340 0.004 0.000 0.319 9 R C -2.198 173.943 176.300 -0.264 0.000 1.067 9 R CA -1.452 54.481 56.100 -0.279 0.000 0.936 9 R CB 0.472 30.592 30.300 -0.299 0.000 1.006 9 R HN 0.296 nan 8.270 nan 0.000 0.452 10 P HA 0.021 nan 4.420 nan 0.000 0.269 10 P C -0.340 176.917 177.300 -0.073 0.000 1.209 10 P CA 0.114 63.048 63.100 -0.277 0.000 0.776 10 P CB 0.935 32.243 31.700 -0.654 0.000 0.876 11 A N 2.387 125.202 122.820 -0.008 0.000 2.119 11 A HA -0.110 4.212 4.320 0.004 0.000 0.217 11 A C 1.081 178.717 177.584 0.087 0.000 1.153 11 A CA 1.424 53.482 52.037 0.035 0.000 0.692 11 A CB -0.806 18.209 19.000 0.024 0.000 0.799 11 A HN 0.621 nan 8.150 nan 0.000 0.458 12 D N -2.183 118.303 120.400 0.143 0.000 2.440 12 D HA 0.088 4.730 4.640 0.004 0.000 0.216 12 D C 0.140 176.586 176.300 0.242 0.000 1.150 12 D CA -0.682 53.420 54.000 0.170 0.000 0.832 12 D CB -0.807 40.089 40.800 0.160 0.000 0.992 12 D HN 0.231 nan 8.370 nan 0.000 0.502 13 F N 2.186 122.201 119.950 0.107 0.000 2.538 13 F HA 0.226 4.755 4.527 0.004 0.000 0.382 13 F C 0.110 175.951 175.800 0.068 0.000 1.069 13 F CA -0.687 57.384 58.000 0.118 0.000 1.138 13 F CB 0.149 39.112 39.000 -0.061 0.000 1.068 13 F HN -0.167 nan 8.300 nan 0.000 0.556 14 I N 6.269 126.550 120.570 -0.480 0.000 2.363 14 I HA 0.041 4.213 4.170 0.004 0.000 0.292 14 I C 0.293 175.925 176.117 -0.809 0.000 1.075 14 I CA -0.247 60.788 61.300 -0.443 0.000 1.333 14 I CB 0.157 38.011 38.000 -0.243 0.000 1.415 14 I HN 0.475 nan 8.210 nan 0.000 0.502 15 D N 9.821 129.953 120.400 -0.448 0.000 2.371 15 D HA 0.070 4.712 4.640 0.004 0.000 0.256 15 D C -1.412 174.788 176.300 -0.166 0.000 1.193 15 D CA -1.532 52.331 54.000 -0.227 0.000 0.881 15 D CB 1.547 42.408 40.800 0.102 0.000 1.143 15 D HN 0.319 nan 8.370 nan 0.000 0.473 16 P HA 0.074 nan 4.420 nan 0.000 0.241 16 P C 0.780 178.135 177.300 0.092 0.000 1.191 16 P CA 0.223 63.252 63.100 -0.118 0.000 0.771 16 P CB 0.460 31.918 31.700 -0.403 0.000 0.929 17 G N -0.255 108.593 108.800 0.079 0.000 3.690 17 G HA2 0.034 3.996 3.960 0.004 0.000 0.283 17 G HA3 0.034 3.996 3.960 0.004 0.000 0.283 17 G C 0.312 175.316 174.900 0.172 0.000 1.057 17 G CA -0.241 45.009 45.100 0.250 0.000 0.821 17 G HN 0.126 nan 8.290 nan 0.000 0.526 18 K N 1.852 122.326 120.400 0.124 0.000 2.412 18 K HA 0.205 4.527 4.320 0.004 0.000 0.284 18 K C -2.183 174.474 176.600 0.095 0.000 1.046 18 K CA -1.545 54.800 56.287 0.097 0.000 0.999 18 K CB 0.686 33.226 32.500 0.066 0.000 0.941 18 K HN -0.019 nan 8.250 nan 0.000 0.474 19 P HA -0.122 nan 4.420 nan 0.000 0.264 19 P C -0.539 176.800 177.300 0.064 0.000 1.179 19 P CA 0.237 63.377 63.100 0.066 0.000 0.763 19 P CB 0.632 32.363 31.700 0.051 0.000 0.806 20 S N 2.056 117.795 115.700 0.064 0.000 2.562 20 S HA 0.037 4.509 4.470 0.004 0.000 0.281 20 S C 0.959 175.600 174.600 0.069 0.000 1.333 20 S CA -0.146 58.095 58.200 0.068 0.000 1.052 20 S CB -0.004 63.238 63.200 0.070 0.000 0.884 20 S HN 0.249 nan 8.310 nan 0.000 0.506 21 K N 2.372 122.813 120.400 0.069 0.000 2.404 21 K HA 0.102 4.424 4.320 0.004 0.000 0.194 21 K C 0.676 177.328 176.600 0.087 0.000 1.023 21 K CA -0.199 56.128 56.287 0.067 0.000 1.094 21 K CB -0.239 32.293 32.500 0.053 0.000 0.841 21 K HN 0.655 nan 8.250 nan 0.000 0.523 22 C N 2.584 121.950 119.300 0.110 0.000 2.611 22 C HA 0.011 4.473 4.460 0.004 0.000 0.416 22 C C 1.351 176.445 174.990 0.174 0.000 1.366 22 C CA 0.016 59.127 59.018 0.156 0.000 1.761 22 C CB -0.028 27.814 27.740 0.170 0.000 2.619 22 C HN 0.370 nan 8.230 nan 0.000 0.606 23 K N 4.092 124.598 120.400 0.177 0.000 2.404 23 K HA 0.019 4.341 4.320 0.004 0.000 0.194 23 K C 0.199 176.944 176.600 0.242 0.000 1.023 23 K CA -0.064 56.332 56.287 0.180 0.000 1.094 23 K CB -0.117 32.455 32.500 0.120 0.000 0.841 23 K HN 0.880 nan 8.250 nan 0.000 0.523 24 W N 3.403 124.750 121.300 0.078 0.000 2.314 24 W HA -0.126 4.536 4.660 0.004 0.000 0.339 24 W C 0.275 176.855 176.519 0.101 0.000 1.293 24 W CA 1.010 58.372 57.345 0.029 0.000 1.288 24 W CB 0.259 29.720 29.460 0.001 0.000 1.186 24 W HN 0.326 nan 8.180 nan 0.000 0.566 25 H N 2.551 121.094 119.070 -0.879 0.000 3.042 25 H HA 0.424 4.982 4.556 0.004 0.000 0.346 25 H C -1.247 173.280 175.328 -1.336 0.000 1.294 25 H CA -1.476 53.945 56.048 -1.044 0.000 1.141 25 H CB 0.361 29.897 29.762 -0.376 0.000 1.872 25 H HN 0.400 nan 8.280 nan 0.000 0.541 26 L N 1.668 122.332 121.223 -0.930 0.000 2.540 26 L HA 0.225 4.567 4.340 0.004 0.000 0.276 26 L C 1.328 178.020 176.870 -0.297 0.000 1.212 26 L CA 1.355 55.889 54.840 -0.510 0.000 0.893 26 L CB 0.267 42.223 42.059 -0.172 0.000 1.138 26 L HN 1.219 nan 8.230 nan 0.000 0.491 27 G N 1.695 110.338 108.800 -0.262 0.000 2.155 27 G HA2 -0.298 3.664 3.960 0.004 0.000 0.257 27 G HA3 -0.298 3.664 3.960 0.004 0.000 0.257 27 G C 0.460 175.219 174.900 -0.235 0.000 0.983 27 G CA 0.432 45.432 45.100 -0.166 0.000 0.676 27 G HN 0.667 nan 8.290 nan 0.000 0.528 28 T N -0.117 114.117 114.554 -0.533 0.000 2.940 28 T HA 0.509 4.862 4.350 0.004 0.000 0.309 28 T C 1.585 176.139 174.700 -0.244 0.000 1.056 28 T CA 0.971 62.733 62.100 -0.563 0.000 1.137 28 T CB 0.800 69.093 68.868 -0.959 0.000 0.976 28 T HN 1.275 nan 8.240 nan 0.000 0.547 29 A N 4.143 126.883 122.820 -0.134 0.000 2.275 29 A HA 0.253 4.575 4.320 0.004 0.000 0.212 29 A C 0.782 178.332 177.584 -0.057 0.000 1.201 29 A CA -0.004 51.990 52.037 -0.072 0.000 0.843 29 A CB -0.084 18.895 19.000 -0.036 0.000 0.873 29 A HN 0.883 nan 8.150 nan 0.000 0.492 30 E N 0.789 120.944 120.200 -0.074 0.000 2.354 30 E HA 0.189 4.541 4.350 0.004 0.000 0.269 30 E C -0.281 176.306 176.600 -0.023 0.000 1.036 30 E CA -0.441 55.937 56.400 -0.037 0.000 0.876 30 E CB 0.905 30.589 29.700 -0.027 0.000 1.009 30 E HN 0.293 nan 8.360 nan 0.000 0.416 31 K N 1.781 122.178 120.400 -0.004 0.000 2.368 31 K HA 0.034 4.356 4.320 0.004 0.000 0.282 31 K C -0.044 176.575 176.600 0.032 0.000 1.035 31 K CA -0.128 56.168 56.287 0.014 0.000 0.973 31 K CB 0.879 33.386 32.500 0.012 0.000 0.957 31 K HN 0.387 nan 8.250 nan 0.000 0.474 32 S N 4.356 120.105 115.700 0.080 0.000 2.549 32 S HA 0.098 4.570 4.470 0.004 0.000 0.286 32 S C -1.358 173.266 174.600 0.040 0.000 1.314 32 S CA -1.247 57.035 58.200 0.137 0.000 1.062 32 S CB 0.620 64.038 63.200 0.364 0.000 0.865 32 S HN 0.622 nan 8.310 nan 0.000 0.498 33 P HA 0.110 nan 4.420 nan 0.000 0.249 33 P C -0.214 176.939 177.300 -0.246 0.000 1.229 33 P CA 0.276 63.248 63.100 -0.213 0.000 0.788 33 P CB 0.027 31.541 31.700 -0.310 0.000 1.072 34 H N 0.347 119.413 119.070 -0.006 0.000 2.505 34 H HA 0.281 4.839 4.556 0.004 0.000 0.355 34 H C 0.823 176.043 175.328 -0.180 0.000 1.179 34 H CA -0.707 55.247 56.048 -0.156 0.000 1.343 34 H CB 1.010 30.566 29.762 -0.342 0.000 1.501 34 H HN -0.041 nan 8.280 nan 0.000 0.569 35 I N 2.940 123.472 120.570 -0.063 0.000 2.598 35 I HA -0.049 4.123 4.170 0.004 0.000 0.284 35 I C 0.642 176.612 176.117 -0.246 0.000 1.140 35 I CA 0.651 61.901 61.300 -0.084 0.000 1.420 35 I CB 0.075 38.030 38.000 -0.074 0.000 1.387 35 I HN 0.274 nan 8.210 nan 0.000 0.553 36 H N 6.948 126.048 119.070 0.049 0.000 2.495 36 H HA 0.567 5.125 4.556 0.003 0.000 0.348 36 H C -0.538 174.801 175.328 0.018 0.000 1.113 36 H CA -0.740 55.339 56.048 0.052 0.000 1.195 36 H CB 1.635 31.453 29.762 0.094 0.000 1.521 36 H HN 0.501 nan 8.280 nan 0.000 0.509 37 R N 0.843 121.406 120.500 0.106 0.000 2.778 37 R HA 0.484 4.826 4.340 0.004 0.000 0.277 37 R C 0.421 176.742 176.300 0.036 0.000 0.977 37 R CA -0.970 55.151 56.100 0.035 0.000 0.950 37 R CB 1.988 32.266 30.300 -0.036 0.000 1.165 37 R HN 0.635 nan 8.270 nan 0.000 0.474 38 G N 1.044 109.854 108.800 0.016 0.000 2.557 38 G HA2 0.377 4.339 3.960 0.004 0.000 0.292 38 G HA3 0.377 4.339 3.960 0.004 0.000 0.292 38 G C 0.080 174.941 174.900 -0.065 0.000 1.237 38 G CA -0.866 44.233 45.100 -0.002 0.000 0.978 38 G HN 0.407 nan 8.290 nan 0.000 0.498 39 I N 0.607 121.077 120.570 -0.165 0.000 2.752 39 I HA 0.118 4.291 4.170 0.004 0.000 0.287 39 I C 1.256 177.162 176.117 -0.351 0.000 1.188 39 I CA -0.026 61.083 61.300 -0.318 0.000 1.427 39 I CB 1.200 38.890 38.000 -0.516 0.000 1.365 39 I HN 0.448 nan 8.210 nan 0.000 0.585 40 A N 7.064 129.737 122.820 -0.245 0.000 3.026 40 A HA 0.117 4.439 4.320 0.004 0.000 0.272 40 A C 0.272 177.750 177.584 -0.178 0.000 1.782 40 A CA -0.352 51.605 52.037 -0.134 0.000 1.451 40 A CB -0.987 17.983 19.000 -0.050 0.000 1.081 40 A HN 0.646 nan 8.150 nan 0.000 0.611 41 H N 1.883 120.892 119.070 -0.102 0.000 2.948 41 H HA 0.037 4.595 4.556 0.003 0.000 0.351 41 H C 0.410 175.688 175.328 -0.083 0.000 1.079 41 H CA 0.478 56.451 56.048 -0.124 0.000 1.407 41 H CB 0.620 30.311 29.762 -0.119 0.000 1.373 41 H HN 0.502 nan 8.280 nan 0.000 0.605 42 R N 2.534 123.053 120.500 0.032 0.000 2.594 42 R HA 0.145 4.487 4.340 0.004 0.000 0.272 42 R C 0.329 176.640 176.300 0.019 0.000 1.074 42 R CA -0.118 55.989 56.100 0.010 0.000 1.105 42 R CB 0.543 30.841 30.300 -0.003 0.000 1.008 42 R HN 0.675 nan 8.270 nan 0.000 0.472 43 Q N 0.883 120.687 119.800 0.006 0.000 2.387 43 Q HA 0.225 4.567 4.340 0.004 0.000 0.273 43 Q C 0.721 176.719 176.000 -0.003 0.000 1.089 43 Q CA -0.702 55.101 55.803 0.001 0.000 0.824 43 Q CB 2.461 31.199 28.738 0.001 0.000 1.367 43 Q HN 0.430 nan 8.270 nan 0.000 0.443 44 Q N 0.457 120.254 119.800 -0.005 0.000 2.002 44 Q HA -0.063 4.279 4.340 0.004 0.000 0.204 44 Q C 0.073 176.069 176.000 -0.007 0.000 0.988 44 Q CA 1.231 57.031 55.803 -0.005 0.000 0.843 44 Q CB 0.152 28.887 28.738 -0.006 0.000 0.908 44 Q HN 0.504 nan 8.270 nan 0.000 0.420 45 I N 1.096 121.662 120.570 -0.007 0.000 2.389 45 I HA 0.184 4.356 4.170 0.004 0.000 0.288 45 I C -0.736 175.375 176.117 -0.010 0.000 0.999 45 I CA -0.451 60.844 61.300 -0.009 0.000 1.129 45 I CB 2.046 40.041 38.000 -0.008 0.000 1.288 45 I HN -0.075 nan 8.210 nan 0.000 0.444 46 T N 7.137 121.683 114.554 -0.014 0.000 2.767 46 T HA 0.232 4.584 4.350 0.004 0.000 0.288 46 T C -1.570 173.118 174.700 -0.021 0.000 0.963 46 T CA -1.072 61.018 62.100 -0.017 0.000 1.019 46 T CB 1.527 70.381 68.868 -0.025 0.000 0.923 46 T HN 0.394 nan 8.240 nan 0.000 0.468 47 P HA -0.008 nan 4.420 nan 0.000 0.218 47 P C 0.092 177.375 177.300 -0.028 0.000 1.149 47 P CA 0.893 63.983 63.100 -0.017 0.000 0.817 47 P CB 0.201 31.897 31.700 -0.006 0.000 0.785 48 N N -3.925 114.748 118.700 -0.045 0.000 3.046 48 N HA 0.103 4.845 4.740 0.004 0.000 0.243 48 N C 0.011 175.465 175.510 -0.093 0.000 1.452 48 N CA -0.730 52.283 53.050 -0.062 0.000 0.882 48 N CB -0.198 38.251 38.487 -0.064 0.000 1.425 48 N HN -0.328 nan 8.380 nan 0.000 0.517 49 I N 0.478 120.988 120.570 -0.100 0.000 2.493 49 I HA 0.068 4.240 4.170 0.004 0.000 0.254 49 I C 1.296 177.301 176.117 -0.187 0.000 1.160 49 I CA 0.975 62.208 61.300 -0.112 0.000 1.445 49 I CB -0.474 37.476 38.000 -0.083 0.000 1.086 49 I HN 0.640 nan 8.210 nan 0.000 0.433 50 L N -0.216 120.830 121.223 -0.294 0.000 2.131 50 L HA -0.158 4.184 4.340 0.004 0.000 0.210 50 L C 2.050 178.566 176.870 -0.589 0.000 1.092 50 L CA 1.151 55.626 54.840 -0.607 0.000 0.759 50 L CB -0.854 40.592 42.059 -1.023 0.000 0.903 50 L HN 0.265 nan 8.230 nan 0.000 0.435 51 E N -0.145 119.872 120.200 -0.304 0.000 2.482 51 E HA -0.076 4.276 4.350 0.004 0.000 0.196 51 E C 2.085 178.636 176.600 -0.082 0.000 1.047 51 E CA 0.453 56.782 56.400 -0.119 0.000 0.869 51 E CB 0.199 29.878 29.700 -0.035 0.000 0.836 51 E HN 0.354 nan 8.360 nan 0.000 0.520 52 V N 1.449 121.298 119.914 -0.110 0.000 2.951 52 V HA -0.064 4.058 4.120 0.004 0.000 0.255 52 V C 1.280 177.332 176.094 -0.069 0.000 1.088 52 V CA 0.472 62.727 62.300 -0.075 0.000 1.109 52 V CB -0.275 31.506 31.823 -0.070 0.000 0.724 52 V HN 0.195 nan 8.190 nan 0.000 0.471 53 I N 1.052 121.568 120.570 -0.091 0.000 2.815 53 I HA 0.343 4.515 4.170 0.004 0.000 0.291 53 I C 1.124 177.229 176.117 -0.020 0.000 1.209 53 I CA 1.486 62.756 61.300 -0.050 0.000 1.431 53 I CB -0.517 37.458 38.000 -0.041 0.000 1.351 53 I HN 0.402 nan 8.210 nan 0.000 0.585 54 G N 3.658 112.446 108.800 -0.021 0.000 2.685 54 G HA2 -0.230 3.732 3.960 0.004 0.000 0.387 54 G HA3 -0.230 3.732 3.960 0.004 0.000 0.387 54 G C 0.112 174.982 174.900 -0.050 0.000 1.324 54 G CA -0.629 44.454 45.100 -0.029 0.000 0.878 54 G HN 1.212 nan 8.290 nan 0.000 0.527 55 C N 0.050 119.309 119.300 -0.068 0.000 4.114 55 C HA -0.060 4.402 4.460 0.004 0.000 0.300 55 C C 1.443 176.410 174.990 -0.038 0.000 1.423 55 C CA 1.953 60.928 59.018 -0.071 0.000 2.034 55 C CB -2.682 24.998 27.740 -0.100 0.000 1.299 55 C HN 2.511 nan 8.230 nan 0.000 0.727 56 T N 0.477 115.010 114.554 -0.034 0.000 2.918 56 T HA 0.495 4.847 4.350 0.004 0.000 0.302 56 T C -1.924 172.758 174.700 -0.031 0.000 1.045 56 T CA -1.048 61.020 62.100 -0.053 0.000 1.114 56 T CB 1.021 69.849 68.868 -0.068 0.000 0.965 56 T HN 0.431 nan 8.240 nan 0.000 0.540 57 P HA 0.255 nan 4.420 nan 0.000 0.269 57 P C -0.867 176.434 177.300 0.001 0.000 1.209 57 P CA -0.598 62.493 63.100 -0.015 0.000 0.776 57 P CB 0.311 31.990 31.700 -0.034 0.000 0.876 58 L N 4.790 126.027 121.223 0.025 0.000 2.295 58 L HA 0.390 4.732 4.340 0.004 0.000 0.281 58 L C -1.123 175.802 176.870 0.091 0.000 1.018 58 L CA -0.344 54.520 54.840 0.040 0.000 0.841 58 L CB 0.999 43.045 42.059 -0.023 0.000 1.218 58 L HN 0.032 nan 8.230 nan 0.000 0.424 59 V N 4.959 124.962 119.914 0.149 0.000 2.495 59 V HA 0.405 4.527 4.120 0.004 0.000 0.298 59 V C 0.150 176.376 176.094 0.220 0.000 1.031 59 V CA -0.981 61.414 62.300 0.157 0.000 0.871 59 V CB 1.648 33.537 31.823 0.109 0.000 0.988 59 V HN 0.677 nan 8.190 nan 0.000 0.432 60 K N 3.942 124.472 120.400 0.216 0.000 2.401 60 K HA 0.383 4.705 4.320 0.004 0.000 0.278 60 K C -0.859 175.714 176.600 -0.045 0.000 1.018 60 K CA -0.301 56.002 56.287 0.028 0.000 0.981 60 K CB 0.457 32.966 32.500 0.014 0.000 0.933 60 K HN 0.567 nan 8.250 nan 0.000 0.477 61 L N 5.155 126.292 121.223 -0.144 0.000 2.264 61 L HA 0.197 4.540 4.340 0.004 0.000 0.289 61 L C 0.857 177.667 176.870 -0.099 0.000 1.044 61 L CA -0.426 54.363 54.840 -0.085 0.000 0.807 61 L CB 1.114 43.122 42.059 -0.084 0.000 1.192 61 L HN 0.764 nan 8.230 nan 0.000 0.425 62 N N 1.064 119.732 118.700 -0.054 0.000 2.407 62 N HA 0.059 4.801 4.740 0.004 0.000 0.182 62 N C 0.676 176.164 175.510 -0.038 0.000 1.079 62 N CA 0.313 53.334 53.050 -0.048 0.000 0.882 62 N CB 0.451 38.923 38.487 -0.024 0.000 1.106 62 N HN 0.550 nan 8.380 nan 0.000 0.461 63 N N 1.034 119.717 118.700 -0.028 0.000 2.571 63 N HA 0.232 4.974 4.740 0.004 0.000 0.195 63 N C 1.919 177.414 175.510 -0.025 0.000 1.040 63 N CA 0.116 53.153 53.050 -0.021 0.000 0.890 63 N CB 0.374 38.856 38.487 -0.009 0.000 1.233 63 N HN 0.075 nan 8.380 nan 0.000 0.435 64 I N 1.898 122.452 120.570 -0.027 0.000 2.179 64 I HA -0.156 4.016 4.170 0.004 0.000 0.242 64 I C -0.796 175.295 176.117 -0.043 0.000 1.088 64 I CA 1.363 62.645 61.300 -0.031 0.000 1.357 64 I CB -1.226 36.757 38.000 -0.029 0.000 1.051 64 I HN 0.071 nan 8.210 nan 0.000 0.409 65 P HA -0.113 nan 4.420 nan 0.000 0.217 65 P C 1.494 178.762 177.300 -0.053 0.000 1.151 65 P CA 1.637 64.700 63.100 -0.063 0.000 0.828 65 P CB -0.010 31.640 31.700 -0.084 0.000 0.788 66 A N 0.336 123.128 122.820 -0.048 0.000 1.902 66 A HA -0.186 4.136 4.320 0.004 0.000 0.217 66 A C 2.361 179.926 177.584 -0.031 0.000 1.181 66 A CA 2.386 54.400 52.037 -0.038 0.000 0.623 66 A CB -1.645 17.335 19.000 -0.034 0.000 0.818 66 A HN 0.340 nan 8.150 nan 0.000 0.443 67 S N -0.359 115.324 115.700 -0.029 0.000 2.453 67 S HA -0.088 4.384 4.470 0.004 0.000 0.231 67 S C 0.681 175.264 174.600 -0.027 0.000 1.005 67 S CA 1.308 59.494 58.200 -0.023 0.000 0.949 67 S CB -0.306 62.883 63.200 -0.018 0.000 0.774 67 S HN 0.466 nan 8.310 nan 0.000 0.510 68 D N 0.901 121.280 120.400 -0.035 0.000 2.363 68 D HA 0.360 5.002 4.640 0.004 0.000 0.214 68 D C 1.237 177.511 176.300 -0.043 0.000 1.093 68 D CA 0.605 54.580 54.000 -0.041 0.000 0.837 68 D CB 0.190 40.959 40.800 -0.053 0.000 0.948 68 D HN 0.524 nan 8.370 nan 0.000 0.507 69 G N 0.903 109.680 108.800 -0.038 0.000 2.147 69 G HA2 -0.253 3.709 3.960 0.004 0.000 0.244 69 G HA3 -0.253 3.709 3.960 0.004 0.000 0.244 69 G C 0.181 175.057 174.900 -0.039 0.000 1.005 69 G CA -0.418 44.661 45.100 -0.035 0.000 0.713 69 G HN 0.252 nan 8.290 nan 0.000 0.515 70 I N 0.600 121.142 120.570 -0.046 0.000 2.588 70 I HA 0.169 4.341 4.170 0.004 0.000 0.283 70 I C 1.326 177.417 176.117 -0.044 0.000 1.119 70 I CA 0.317 61.588 61.300 -0.048 0.000 1.419 70 I CB 0.910 38.875 38.000 -0.058 0.000 1.394 70 I HN 0.295 nan 8.210 nan 0.000 0.562 71 E N 3.270 123.447 120.200 -0.037 0.000 2.216 71 E HA -0.020 4.332 4.350 0.004 0.000 0.192 71 E C 0.889 177.469 176.600 -0.034 0.000 0.973 71 E CA 0.349 56.730 56.400 -0.032 0.000 0.851 71 E CB 0.319 30.005 29.700 -0.024 0.000 0.804 71 E HN 0.865 nan 8.360 nan 0.000 0.477 72 C N 0.703 119.982 119.300 -0.035 0.000 2.560 72 C HA 0.334 4.796 4.460 0.004 0.000 0.334 72 C C 0.534 175.486 174.990 -0.064 0.000 1.404 72 C CA -1.052 57.947 59.018 -0.032 0.000 2.410 72 C CB 0.321 28.051 27.740 -0.017 0.000 2.268 72 C HN 0.127 nan 8.230 nan 0.000 0.673 73 E N 0.301 120.462 120.200 -0.066 0.000 2.266 73 E HA 0.520 4.872 4.350 0.004 0.000 0.277 73 E C -0.511 175.928 176.600 -0.268 0.000 1.018 73 E CA 0.123 56.410 56.400 -0.190 0.000 0.840 73 E CB 1.163 30.805 29.700 -0.096 0.000 1.082 73 E HN 0.575 nan 8.360 nan 0.000 0.395 74 M N 2.556 121.872 119.600 -0.473 0.000 2.395 74 M HA 0.433 4.915 4.480 0.004 0.000 0.307 74 M C -1.484 174.459 176.300 -0.596 0.000 1.091 74 M CA -0.695 54.394 55.300 -0.352 0.000 0.919 74 M CB 1.405 33.898 32.600 -0.179 0.000 1.662 74 M HN 0.490 nan 8.290 nan 0.000 0.440 75 Y N 0.306 120.602 120.300 -0.007 0.000 2.492 75 Y HA 0.716 5.268 4.550 0.003 0.000 0.346 75 Y C -0.262 175.644 175.900 0.009 0.000 0.997 75 Y CA -1.110 56.990 58.100 0.000 0.000 1.025 75 Y CB 2.048 40.503 38.460 -0.008 0.000 1.263 75 Y HN 0.698 nan 8.280 nan 0.000 0.454 76 A N 2.566 125.493 122.820 0.179 0.000 2.271 76 A HA 0.631 4.953 4.320 0.004 0.000 0.317 76 A C -0.794 176.864 177.584 0.124 0.000 1.245 76 A CA -0.889 51.229 52.037 0.134 0.000 0.857 76 A CB 0.658 19.743 19.000 0.141 0.000 1.175 76 A HN 0.543 nan 8.150 nan 0.000 0.512 77 K N 2.307 122.763 120.400 0.094 0.000 2.273 77 K HA 0.314 4.636 4.320 0.004 0.000 0.287 77 K C -0.852 175.777 176.600 0.049 0.000 1.089 77 K CA -0.208 56.112 56.287 0.056 0.000 0.909 77 K CB -0.184 32.339 32.500 0.039 0.000 1.123 77 K HN 0.546 nan 8.250 nan 0.000 0.473 78 C N 6.008 125.292 119.300 -0.028 0.000 2.861 78 C HA 0.182 4.644 4.460 0.004 0.000 0.542 78 C C 1.110 175.907 174.990 -0.322 0.000 1.074 78 C CA -0.702 58.193 59.018 -0.204 0.000 1.232 78 C CB -1.160 26.324 27.740 -0.427 0.000 1.433 78 C HN 0.799 nan 8.230 nan 0.000 0.606 79 E N 1.345 121.510 120.200 -0.058 0.000 2.265 79 E HA -0.153 4.200 4.350 0.004 0.000 0.196 79 E C 1.533 178.139 176.600 0.010 0.000 0.996 79 E CA 1.044 57.438 56.400 -0.009 0.000 0.832 79 E CB -0.154 29.593 29.700 0.078 0.000 0.756 79 E HN 0.959 nan 8.360 nan 0.000 0.491 80 F N -0.936 119.046 119.950 0.053 0.000 2.546 80 F HA 0.035 4.565 4.527 0.004 0.000 0.298 80 F C 1.707 177.535 175.800 0.046 0.000 1.120 80 F CA 0.406 58.441 58.000 0.058 0.000 1.456 80 F CB -0.599 38.445 39.000 0.074 0.000 1.088 80 F HN -0.124 nan 8.300 nan 0.000 0.572 81 L N 0.297 121.249 121.223 -0.453 0.000 2.591 81 L HA 0.077 4.419 4.340 0.004 0.000 0.228 81 L C 0.742 177.542 176.870 -0.116 0.000 1.133 81 L CA -0.147 54.518 54.840 -0.291 0.000 0.880 81 L CB -0.848 40.967 42.059 -0.407 0.000 1.033 81 L HN 0.096 nan 8.230 nan 0.000 0.450 82 N N 1.532 120.189 118.700 -0.071 0.000 2.374 82 N HA 0.001 4.743 4.740 0.004 0.000 0.241 82 N C -1.474 174.028 175.510 -0.014 0.000 1.262 82 N CA -0.691 52.339 53.050 -0.032 0.000 0.880 82 N CB 0.652 39.137 38.487 -0.004 0.000 1.105 82 N HN -0.068 nan 8.380 nan 0.000 0.438 83 P HA -0.038 nan 4.420 nan 0.000 0.226 83 P C 0.903 178.199 177.300 -0.007 0.000 1.153 83 P CA 0.957 64.044 63.100 -0.021 0.000 0.777 83 P CB 0.162 31.837 31.700 -0.043 0.000 0.794 84 G N -0.874 107.926 108.800 0.000 0.000 2.683 84 G HA2 0.262 4.224 3.960 0.004 0.000 0.213 84 G HA3 0.262 4.224 3.960 0.004 0.000 0.213 84 G C 1.127 176.045 174.900 0.031 0.000 1.142 84 G CA 0.574 45.681 45.100 0.012 0.000 0.793 84 G HN 0.420 nan 8.290 nan 0.000 0.534 85 G N -1.020 107.809 108.800 0.049 0.000 2.184 85 G HA2 0.044 4.007 3.960 0.004 0.000 0.206 85 G HA3 0.044 4.007 3.960 0.004 0.000 0.206 85 G C 0.238 175.214 174.900 0.126 0.000 0.995 85 G CA 0.609 45.762 45.100 0.089 0.000 0.651 85 G HN 1.692 nan 8.290 nan 0.000 0.511 86 S N -2.164 113.596 115.700 0.101 0.000 2.625 86 S HA 0.651 5.123 4.470 0.004 0.000 0.271 86 S C 0.811 175.472 174.600 0.102 0.000 1.161 86 S CA 0.517 58.791 58.200 0.123 0.000 0.820 86 S CB 1.446 64.716 63.200 0.117 0.000 1.137 86 S HN 1.438 nan 8.310 nan 0.000 0.470 87 V N 1.718 121.702 119.914 0.117 0.000 2.453 87 V HA -0.143 3.979 4.120 0.004 0.000 0.252 87 V C 1.930 178.110 176.094 0.144 0.000 1.068 87 V CA 2.103 64.481 62.300 0.130 0.000 1.070 87 V CB -0.825 31.072 31.823 0.123 0.000 0.664 87 V HN 0.841 nan 8.190 nan 0.000 0.461 88 K N -0.202 120.268 120.400 0.116 0.000 2.439 88 K HA -0.070 4.252 4.320 0.004 0.000 0.197 88 K C 1.595 178.237 176.600 0.070 0.000 1.041 88 K CA 0.934 57.280 56.287 0.099 0.000 0.970 88 K CB -0.569 31.979 32.500 0.081 0.000 0.773 88 K HN 0.536 nan 8.250 nan 0.000 0.479 89 D N 1.090 121.529 120.400 0.065 0.000 2.158 89 D HA -0.168 4.474 4.640 0.004 0.000 0.197 89 D C 1.878 178.217 176.300 0.064 0.000 0.995 89 D CA 1.057 55.087 54.000 0.051 0.000 0.846 89 D CB -0.002 40.816 40.800 0.030 0.000 0.941 89 D HN 0.213 nan 8.370 nan 0.000 0.456 90 R N 0.059 120.588 120.500 0.048 0.000 2.092 90 R HA -0.029 4.313 4.340 0.004 0.000 0.231 90 R C 2.557 178.839 176.300 -0.030 0.000 1.119 90 R CA 1.046 57.151 56.100 0.008 0.000 0.970 90 R CB -0.300 29.948 30.300 -0.087 0.000 0.864 90 R HN 0.383 nan 8.270 nan 0.000 0.440 91 I N -2.870 117.677 120.570 -0.038 0.000 2.584 91 I HA 0.145 4.317 4.170 0.004 0.000 0.255 91 I C 2.080 178.192 176.117 -0.008 0.000 1.145 91 I CA 1.289 62.556 61.300 -0.056 0.000 1.462 91 I CB -0.508 37.464 38.000 -0.047 0.000 1.102 91 I HN -0.019 nan 8.210 nan 0.000 0.433 92 G N 0.851 109.672 108.800 0.035 0.000 2.446 92 G HA2 -0.348 3.614 3.960 0.004 0.000 0.217 92 G HA3 -0.348 3.614 3.960 0.004 0.000 0.217 92 G C 1.602 176.571 174.900 0.114 0.000 1.168 92 G CA 1.237 46.372 45.100 0.060 0.000 0.771 92 G HN 0.501 nan 8.290 nan 0.000 0.551 93 Y N 1.620 121.905 120.300 -0.025 0.000 2.163 93 Y HA -0.015 4.537 4.550 0.004 0.000 0.288 93 Y C 2.870 178.748 175.900 -0.037 0.000 1.136 93 Y CA 1.659 59.746 58.100 -0.022 0.000 1.147 93 Y CB -0.493 37.952 38.460 -0.026 0.000 0.987 93 Y HN 0.173 nan 8.280 nan 0.000 0.509 94 R N 0.276 120.707 120.500 -0.115 0.000 2.081 94 R HA -0.136 4.206 4.340 0.004 0.000 0.235 94 R C 2.239 178.434 176.300 -0.174 0.000 1.131 94 R CA 2.079 58.034 56.100 -0.242 0.000 0.960 94 R CB -0.632 29.549 30.300 -0.198 0.000 0.856 94 R HN 0.440 nan 8.270 nan 0.000 0.436 95 M N -0.665 118.872 119.600 -0.105 0.000 2.175 95 M HA -0.133 4.349 4.480 0.004 0.000 0.264 95 M C 2.018 178.266 176.300 -0.087 0.000 1.063 95 M CA 1.330 56.576 55.300 -0.089 0.000 1.119 95 M CB -0.080 32.482 32.600 -0.064 0.000 1.377 95 M HN 0.007 nan 8.290 nan 0.000 0.415 96 V N 0.292 120.169 119.914 -0.061 0.000 2.307 96 V HA -0.266 3.857 4.120 0.004 0.000 0.245 96 V C 2.204 178.259 176.094 -0.065 0.000 1.045 96 V CA 1.725 63.997 62.300 -0.046 0.000 1.024 96 V CB -0.808 31.048 31.823 0.055 0.000 0.651 96 V HN 0.503 nan 8.190 nan 0.000 0.449 97 Q N -0.201 119.520 119.800 -0.131 0.000 2.077 97 Q HA -0.269 4.073 4.340 0.004 0.000 0.206 97 Q C 2.067 177.990 176.000 -0.128 0.000 0.989 97 Q CA 2.078 57.776 55.803 -0.175 0.000 0.853 97 Q CB -0.277 28.240 28.738 -0.369 0.000 0.907 97 Q HN 0.624 nan 8.270 nan 0.000 0.418 98 D N -0.055 120.264 120.400 -0.135 0.000 2.144 98 D HA -0.081 4.561 4.640 0.004 0.000 0.200 98 D C 1.682 177.930 176.300 -0.087 0.000 0.978 98 D CA 1.196 55.133 54.000 -0.106 0.000 0.833 98 D CB -0.214 40.522 40.800 -0.108 0.000 0.961 98 D HN 0.271 nan 8.370 nan 0.000 0.470 99 A N 0.991 123.754 122.820 -0.095 0.000 1.898 99 A HA -0.185 4.137 4.320 0.004 0.000 0.216 99 A C 2.054 179.572 177.584 -0.111 0.000 1.181 99 A CA 1.309 53.283 52.037 -0.106 0.000 0.620 99 A CB -0.465 18.456 19.000 -0.131 0.000 0.819 99 A HN 0.172 nan 8.150 nan 0.000 0.442 100 E N -0.640 119.505 120.200 -0.092 0.000 2.051 100 E HA -0.234 4.118 4.350 0.004 0.000 0.192 100 E C 2.046 178.615 176.600 -0.052 0.000 0.991 100 E CA 1.339 57.704 56.400 -0.059 0.000 0.799 100 E CB -0.152 29.549 29.700 0.002 0.000 0.748 100 E HN 0.806 nan 8.360 nan 0.000 0.449 101 E N 0.811 120.980 120.200 -0.052 0.000 2.153 101 E HA -0.211 4.141 4.350 0.004 0.000 0.194 101 E C 1.720 178.294 176.600 -0.043 0.000 0.988 101 E CA 0.905 57.279 56.400 -0.044 0.000 0.811 101 E CB 0.144 29.816 29.700 -0.047 0.000 0.746 101 E HN 0.232 nan 8.360 nan 0.000 0.466 102 Q N -1.092 118.676 119.800 -0.053 0.000 2.444 102 Q HA 0.087 4.429 4.340 0.004 0.000 0.206 102 Q C 0.858 176.827 176.000 -0.051 0.000 0.948 102 Q CA 0.418 56.192 55.803 -0.047 0.000 0.946 102 Q CB 0.721 29.431 28.738 -0.047 0.000 1.027 102 Q HN 0.454 nan 8.270 nan 0.000 0.513 103 G N 0.720 109.482 108.800 -0.062 0.000 2.143 103 G HA2 -0.273 3.689 3.960 0.004 0.000 0.248 103 G HA3 -0.273 3.689 3.960 0.004 0.000 0.248 103 G C 0.531 175.369 174.900 -0.104 0.000 0.991 103 G CA 0.259 45.317 45.100 -0.069 0.000 0.689 103 G HN 0.378 nan 8.290 nan 0.000 0.522 104 L N -1.504 119.637 121.223 -0.136 0.000 2.492 104 L HA 0.332 4.674 4.340 0.004 0.000 0.223 104 L C 0.891 177.506 176.870 -0.425 0.000 1.132 104 L CA 0.258 54.992 54.840 -0.177 0.000 0.850 104 L CB -0.101 41.886 42.059 -0.119 0.000 0.966 104 L HN 0.172 nan 8.230 nan 0.000 0.454 105 L N 0.331 121.279 121.223 -0.459 0.000 2.342 105 L HA 0.488 4.830 4.340 0.004 0.000 0.271 105 L C -0.241 176.362 176.870 -0.446 0.000 1.008 105 L CA -0.373 54.025 54.840 -0.737 0.000 0.818 105 L CB 1.781 43.557 42.059 -0.472 0.000 1.296 105 L HN 0.068 nan 8.230 nan 0.000 0.427 106 K N 1.349 121.496 120.400 -0.423 0.000 2.533 106 K HA 0.694 5.016 4.320 0.004 0.000 0.272 106 K C -2.890 173.861 176.600 0.252 0.000 0.985 106 K CA -2.007 54.287 56.287 0.013 0.000 0.876 106 K CB 0.893 33.426 32.500 0.055 0.000 1.452 106 K HN 0.109 nan 8.250 nan 0.000 0.439 107 P HA -0.029 nan 4.420 nan 0.000 0.265 107 P C 0.582 178.019 177.300 0.227 0.000 1.187 107 P CA 1.573 64.759 63.100 0.144 0.000 0.766 107 P CB 0.287 32.020 31.700 0.054 0.000 0.820 108 G N 0.725 109.654 108.800 0.216 0.000 2.176 108 G HA2 -0.289 3.673 3.960 0.004 0.000 0.253 108 G HA3 -0.289 3.673 3.960 0.004 0.000 0.253 108 G C 0.027 175.081 174.900 0.255 0.000 0.979 108 G CA -0.465 44.749 45.100 0.191 0.000 0.641 108 G HN 0.480 nan 8.290 nan 0.000 0.530 109 Y N 1.407 121.844 120.300 0.229 0.000 2.480 109 Y HA 0.413 4.965 4.550 0.004 0.000 0.338 109 Y C 1.280 177.253 175.900 0.121 0.000 1.220 109 Y CA 1.068 59.250 58.100 0.136 0.000 1.430 109 Y CB 0.858 39.339 38.460 0.035 0.000 1.311 109 Y HN 0.089 nan 8.280 nan 0.000 0.575 110 T N 5.337 119.926 114.554 0.058 0.000 2.824 110 T HA 0.484 4.837 4.350 0.004 0.000 0.280 110 T C -0.487 174.237 174.700 0.041 0.000 0.995 110 T CA -0.551 61.579 62.100 0.051 0.000 1.009 110 T CB 0.451 69.311 68.868 -0.013 0.000 0.955 110 T HN 0.342 nan 8.240 nan 0.000 0.452 111 I N 3.857 124.453 120.570 0.042 0.000 2.354 111 I HA 0.477 4.649 4.170 0.004 0.000 0.292 111 I C -0.470 175.660 176.117 0.021 0.000 0.989 111 I CA -0.667 60.642 61.300 0.014 0.000 1.188 111 I CB 1.252 39.241 38.000 -0.019 0.000 1.342 111 I HN 0.439 nan 8.210 nan 0.000 0.457 112 I N 5.787 126.365 120.570 0.014 0.000 2.465 112 I HA 0.438 4.610 4.170 0.004 0.000 0.291 112 I C -0.618 175.516 176.117 0.029 0.000 1.014 112 I CA -0.498 60.813 61.300 0.018 0.000 1.093 112 I CB 2.000 40.002 38.000 0.003 0.000 1.267 112 I HN 0.471 nan 8.210 nan 0.000 0.431 113 E N 8.445 128.672 120.200 0.045 0.000 2.290 113 E HA 0.487 4.839 4.350 0.004 0.000 0.274 113 E C -2.800 173.861 176.600 0.101 0.000 0.889 113 E CA -2.021 54.419 56.400 0.067 0.000 0.760 113 E CB 2.597 32.329 29.700 0.054 0.000 1.206 113 E HN 0.123 nan 8.360 nan 0.000 0.419 114 P HA 0.267 nan 4.420 nan 0.000 0.280 114 P C -0.819 176.643 177.300 0.270 0.000 1.244 114 P CA -0.309 62.920 63.100 0.214 0.000 0.784 114 P CB 1.469 33.324 31.700 0.259 0.000 0.913 115 T N -0.177 114.525 114.554 0.246 0.000 2.893 115 T HA 0.243 4.595 4.350 0.004 0.000 0.337 115 T C 0.844 175.680 174.700 0.225 0.000 1.587 115 T CA -0.189 62.048 62.100 0.228 0.000 1.066 115 T CB 0.319 69.265 68.868 0.130 0.000 1.414 115 T HN 0.246 nan 8.240 nan 0.000 0.488 116 S N 1.311 117.151 115.700 0.234 0.000 2.607 116 S HA 0.413 4.885 4.470 0.004 0.000 0.224 116 S C 1.651 176.328 174.600 0.128 0.000 0.969 116 S CA 1.203 59.511 58.200 0.181 0.000 0.927 116 S CB -0.162 63.139 63.200 0.169 0.000 0.772 116 S HN 1.942 nan 8.310 nan 0.000 0.533 117 G N 1.718 110.586 108.800 0.112 0.000 2.796 117 G HA2 -0.234 3.729 3.960 0.004 0.000 0.198 117 G HA3 -0.234 3.729 3.960 0.004 0.000 0.198 117 G C 0.902 175.839 174.900 0.063 0.000 1.062 117 G CA 0.113 45.258 45.100 0.076 0.000 0.752 117 G HN 0.357 nan 8.290 nan 0.000 0.487 118 N N 1.022 119.766 118.700 0.075 0.000 2.216 118 N HA -0.019 4.723 4.740 0.004 0.000 0.183 118 N C 2.181 177.728 175.510 0.061 0.000 1.017 118 N CA 1.893 54.984 53.050 0.068 0.000 0.861 118 N CB -0.490 38.049 38.487 0.086 0.000 0.986 118 N HN 0.467 nan 8.380 nan 0.000 0.428 119 T N 0.058 114.648 114.554 0.060 0.000 2.821 119 T HA -0.057 4.295 4.350 0.004 0.000 0.267 119 T C 1.908 176.635 174.700 0.045 0.000 1.046 119 T CA 1.300 63.426 62.100 0.044 0.000 1.139 119 T CB -0.632 68.247 68.868 0.018 0.000 0.871 119 T HN 0.357 nan 8.240 nan 0.000 0.454 120 G N 1.551 110.383 108.800 0.054 0.000 2.476 120 G HA2 -0.188 3.775 3.960 0.004 0.000 0.218 120 G HA3 -0.188 3.775 3.960 0.004 0.000 0.218 120 G C 1.510 176.436 174.900 0.044 0.000 1.164 120 G CA 0.683 45.814 45.100 0.052 0.000 0.768 120 G HN 0.498 nan 8.290 nan 0.000 0.560 121 I N 1.172 121.766 120.570 0.040 0.000 2.252 121 I HA -0.066 4.106 4.170 0.004 0.000 0.245 121 I C 3.090 179.226 176.117 0.033 0.000 1.102 121 I CA 0.957 62.276 61.300 0.031 0.000 1.385 121 I CB -0.472 37.542 38.000 0.024 0.000 1.064 121 I HN 0.253 nan 8.210 nan 0.000 0.414 122 G N 1.022 109.845 108.800 0.039 0.000 2.418 122 G HA2 -0.189 3.773 3.960 0.004 0.000 0.217 122 G HA3 -0.189 3.773 3.960 0.004 0.000 0.217 122 G C 1.724 176.654 174.900 0.049 0.000 1.158 122 G CA 0.493 45.618 45.100 0.041 0.000 0.771 122 G HN 0.245 nan 8.290 nan 0.000 0.545 123 L N 0.603 121.857 121.223 0.051 0.000 2.046 123 L HA -0.049 4.293 4.340 0.004 0.000 0.208 123 L C 3.435 180.345 176.870 0.066 0.000 1.077 123 L CA 0.987 55.862 54.840 0.059 0.000 0.747 123 L CB -0.396 41.692 42.059 0.047 0.000 0.896 123 L HN 0.315 nan 8.230 nan 0.000 0.432 124 A N -0.343 122.509 122.820 0.054 0.000 1.908 124 A HA -0.300 4.022 4.320 0.004 0.000 0.218 124 A C 2.323 179.935 177.584 0.046 0.000 1.181 124 A CA 2.094 54.161 52.037 0.051 0.000 0.627 124 A CB -0.556 18.468 19.000 0.039 0.000 0.818 124 A HN 0.435 nan 8.150 nan 0.000 0.445 125 M N -0.409 119.211 119.600 0.033 0.000 2.086 125 M HA -0.146 4.336 4.480 0.004 0.000 0.261 125 M C 2.252 178.565 176.300 0.022 0.000 1.067 125 M CA 1.811 57.119 55.300 0.014 0.000 1.116 125 M CB -0.218 32.380 32.600 -0.005 0.000 1.348 125 M HN 0.419 nan 8.290 nan 0.000 0.407 126 A N -0.676 122.175 122.820 0.051 0.000 1.930 126 A HA -0.168 4.154 4.320 0.004 0.000 0.217 126 A C 2.154 179.823 177.584 0.142 0.000 1.175 126 A CA 1.694 53.786 52.037 0.092 0.000 0.627 126 A CB -1.347 17.744 19.000 0.151 0.000 0.815 126 A HN 0.723 nan 8.150 nan 0.000 0.443 127 C N -1.053 118.341 119.300 0.157 0.000 2.440 127 C HA 0.111 4.573 4.460 0.004 0.000 0.278 127 C C 3.292 178.335 174.990 0.087 0.000 1.295 127 C CA 0.600 59.740 59.018 0.204 0.000 1.738 127 C CB -1.288 26.568 27.740 0.193 0.000 1.987 127 C HN 0.706 nan 8.230 nan 0.000 0.492 128 A N 0.417 123.267 122.820 0.051 0.000 1.902 128 A HA -0.109 4.213 4.320 0.004 0.000 0.217 128 A C 2.276 179.853 177.584 -0.011 0.000 1.181 128 A CA 2.225 54.270 52.037 0.014 0.000 0.623 128 A CB -0.689 18.316 19.000 0.009 0.000 0.818 128 A HN 0.375 nan 8.150 nan 0.000 0.443 129 V N -0.283 119.624 119.914 -0.010 0.000 2.323 129 V HA -0.193 3.929 4.120 0.004 0.000 0.244 129 V C 2.243 178.304 176.094 -0.056 0.000 1.041 129 V CA 2.310 64.591 62.300 -0.031 0.000 1.025 129 V CB -0.520 31.282 31.823 -0.035 0.000 0.656 129 V HN 0.536 nan 8.190 nan 0.000 0.451 130 K N -0.415 119.945 120.400 -0.067 0.000 2.393 130 K HA 0.299 4.621 4.320 0.004 0.000 0.193 130 K C 1.154 177.488 176.600 -0.445 0.000 1.026 130 K CA 0.647 56.818 56.287 -0.193 0.000 1.064 130 K CB 0.589 33.039 32.500 -0.083 0.000 0.833 130 K HN 0.540 nan 8.250 nan 0.000 0.521 131 G N 1.316 109.937 108.800 -0.299 0.000 2.204 131 G HA2 -0.242 3.720 3.960 0.004 0.000 0.244 131 G HA3 -0.242 3.720 3.960 0.004 0.000 0.244 131 G C -0.651 174.066 174.900 -0.304 0.000 1.062 131 G CA -0.299 44.644 45.100 -0.262 0.000 0.798 131 G HN 0.137 nan 8.290 nan 0.000 0.496 132 Y N -0.251 120.076 120.300 0.045 0.000 2.496 132 Y HA 0.706 5.258 4.550 0.003 0.000 0.331 132 Y C 0.849 176.779 175.900 0.049 0.000 1.140 132 Y CA -1.244 56.894 58.100 0.063 0.000 1.166 132 Y CB 0.951 39.458 38.460 0.078 0.000 1.249 132 Y HN -0.061 nan 8.280 nan 0.000 0.479 133 K N 0.776 121.315 120.400 0.233 0.000 2.098 133 K HA 0.487 4.809 4.320 0.004 0.000 0.257 133 K C -0.837 175.835 176.600 0.120 0.000 0.999 133 K CA -0.357 56.008 56.287 0.131 0.000 0.924 133 K CB 1.706 34.257 32.500 0.086 0.000 1.028 133 K HN 0.758 nan 8.250 nan 0.000 0.466 134 C N 3.053 122.402 119.300 0.080 0.000 2.551 134 C HA 0.618 5.080 4.460 0.004 0.000 0.332 134 C C -1.010 174.007 174.990 0.045 0.000 1.139 134 C CA -0.710 58.347 59.018 0.066 0.000 1.328 134 C CB -0.330 27.452 27.740 0.071 0.000 1.903 134 C HN 0.731 nan 8.230 nan 0.000 0.459 135 I N 7.211 127.803 120.570 0.037 0.000 2.418 135 I HA 0.490 4.662 4.170 0.004 0.000 0.287 135 I C -0.631 175.508 176.117 0.036 0.000 1.008 135 I CA -0.456 60.862 61.300 0.031 0.000 1.104 135 I CB 1.422 39.434 38.000 0.019 0.000 1.264 135 I HN 0.392 nan 8.210 nan 0.000 0.438 136 I N 6.952 127.546 120.570 0.041 0.000 2.377 136 I HA 0.373 4.545 4.170 0.004 0.000 0.293 136 I C -0.034 176.117 176.117 0.056 0.000 0.987 136 I CA -0.883 60.449 61.300 0.052 0.000 1.185 136 I CB 1.848 39.880 38.000 0.053 0.000 1.341 136 I HN 0.132 nan 8.210 nan 0.000 0.455 137 V N 7.367 127.324 119.914 0.071 0.000 2.370 137 V HA 0.545 4.667 4.120 0.004 0.000 0.283 137 V C -0.036 176.120 176.094 0.104 0.000 1.023 137 V CA -0.539 61.808 62.300 0.079 0.000 0.857 137 V CB 1.663 33.532 31.823 0.077 0.000 0.985 137 V HN 0.753 nan 8.190 nan 0.000 0.443 138 M N 7.435 127.093 119.600 0.097 0.000 2.324 138 M HA 0.559 5.041 4.480 0.004 0.000 0.288 138 M C -2.935 173.428 176.300 0.105 0.000 1.097 138 M CA -1.815 53.551 55.300 0.111 0.000 0.928 138 M CB 3.097 35.752 32.600 0.092 0.000 1.648 138 M HN 0.338 nan 8.290 nan 0.000 0.460 139 P HA 0.017 nan 4.420 nan 0.000 0.267 139 P C -0.073 177.286 177.300 0.099 0.000 1.200 139 P CA 0.116 63.282 63.100 0.110 0.000 0.772 139 P CB 0.495 32.267 31.700 0.121 0.000 0.855 140 E N 2.559 122.813 120.200 0.090 0.000 2.209 140 E HA -0.251 4.101 4.350 0.004 0.000 0.196 140 E C 1.622 178.292 176.600 0.116 0.000 0.993 140 E CA 1.274 57.726 56.400 0.087 0.000 0.819 140 E CB -0.172 29.569 29.700 0.068 0.000 0.745 140 E HN 0.536 nan 8.360 nan 0.000 0.477 141 K N 0.104 120.595 120.400 0.151 0.000 2.160 141 K HA -0.135 4.188 4.320 0.004 0.000 0.206 141 K C 0.746 177.458 176.600 0.187 0.000 1.047 141 K CA 0.698 57.116 56.287 0.219 0.000 0.930 141 K CB 0.104 32.737 32.500 0.223 0.000 0.720 141 K HN -0.035 nan 8.250 nan 0.000 0.450 142 M N 1.783 121.465 119.600 0.137 0.000 2.240 142 M HA 0.016 4.498 4.480 0.004 0.000 0.333 142 M C 0.554 176.911 176.300 0.096 0.000 1.110 142 M CA 0.056 55.429 55.300 0.121 0.000 1.173 142 M CB 0.785 33.445 32.600 0.100 0.000 1.458 142 M HN 0.126 nan 8.290 nan 0.000 0.458 143 S N 1.900 117.641 115.700 0.069 0.000 2.579 143 S HA 0.127 4.599 4.470 0.004 0.000 0.275 143 S C 0.942 175.538 174.600 -0.007 0.000 1.345 143 S CA -0.492 57.720 58.200 0.020 0.000 1.031 143 S CB 0.489 63.643 63.200 -0.076 0.000 0.892 143 S HN 0.606 nan 8.310 nan 0.000 0.529 144 N N 1.822 120.517 118.700 -0.009 0.000 2.223 144 N HA -0.105 4.637 4.740 0.004 0.000 0.185 144 N C 1.406 176.891 175.510 -0.041 0.000 1.016 144 N CA 1.418 54.459 53.050 -0.014 0.000 0.863 144 N CB -0.532 37.950 38.487 -0.008 0.000 0.983 144 N HN 0.737 nan 8.380 nan 0.000 0.429 145 E N 1.026 121.177 120.200 -0.081 0.000 2.110 145 E HA -0.078 4.274 4.350 0.004 0.000 0.193 145 E C 1.826 178.369 176.600 -0.095 0.000 0.988 145 E CA 0.992 57.329 56.400 -0.106 0.000 0.804 145 E CB -0.010 29.587 29.700 -0.171 0.000 0.745 145 E HN 0.359 nan 8.360 nan 0.000 0.458 146 K N -0.024 120.318 120.400 -0.097 0.000 2.057 146 K HA -0.099 4.223 4.320 0.004 0.000 0.207 146 K C 2.057 178.643 176.600 -0.023 0.000 1.049 146 K CA 1.259 57.510 56.287 -0.060 0.000 0.931 146 K CB -0.163 32.312 32.500 -0.042 0.000 0.714 146 K HN -0.016 nan 8.250 nan 0.000 0.440 147 V N 1.084 120.990 119.914 -0.014 0.000 2.287 147 V HA -0.277 3.845 4.120 0.004 0.000 0.248 147 V C 2.148 178.238 176.094 -0.006 0.000 1.053 147 V CA 1.989 64.289 62.300 -0.000 0.000 1.027 147 V CB -0.501 31.326 31.823 0.006 0.000 0.646 147 V HN 0.260 nan 8.190 nan 0.000 0.447 148 S N 0.186 115.876 115.700 -0.017 0.000 2.356 148 S HA -0.172 4.300 4.470 0.004 0.000 0.223 148 S C 2.249 176.840 174.600 -0.015 0.000 1.032 148 S CA 1.470 59.660 58.200 -0.017 0.000 1.005 148 S CB -0.562 62.623 63.200 -0.026 0.000 0.867 148 S HN 0.662 nan 8.310 nan 0.000 0.449 149 A N 1.407 124.214 122.820 -0.021 0.000 1.902 149 A HA -0.040 4.282 4.320 0.004 0.000 0.217 149 A C 2.142 179.724 177.584 -0.003 0.000 1.181 149 A CA 1.248 53.276 52.037 -0.014 0.000 0.623 149 A CB -0.791 18.197 19.000 -0.021 0.000 0.818 149 A HN 0.444 nan 8.150 nan 0.000 0.443 150 L N -1.124 120.100 121.223 0.002 0.000 2.046 150 L HA -0.200 4.142 4.340 0.004 0.000 0.208 150 L C 2.802 179.679 176.870 0.012 0.000 1.077 150 L CA 1.862 56.709 54.840 0.012 0.000 0.747 150 L CB -0.449 41.621 42.059 0.018 0.000 0.896 150 L HN 0.469 nan 8.230 nan 0.000 0.432 151 R N -0.630 119.875 120.500 0.008 0.000 2.073 151 R HA -0.195 4.147 4.340 0.004 0.000 0.234 151 R C 2.357 178.661 176.300 0.006 0.000 1.134 151 R CA 2.070 58.175 56.100 0.008 0.000 0.952 151 R CB -0.391 29.912 30.300 0.005 0.000 0.850 151 R HN 0.165 nan 8.270 nan 0.000 0.433 152 T N 0.491 115.047 114.554 0.003 0.000 2.867 152 T HA -0.019 4.333 4.350 0.004 0.000 0.268 152 T C 1.601 176.303 174.700 0.004 0.000 1.057 152 T CA 0.935 63.035 62.100 0.001 0.000 1.136 152 T CB -0.012 68.855 68.868 -0.003 0.000 0.874 152 T HN 0.200 nan 8.240 nan 0.000 0.466 153 L N -0.123 121.104 121.223 0.007 0.000 2.552 153 L HA 0.222 4.564 4.340 0.004 0.000 0.227 153 L C 1.896 178.776 176.870 0.016 0.000 1.146 153 L CA 0.670 55.516 54.840 0.011 0.000 0.858 153 L CB -0.137 41.931 42.059 0.014 0.000 0.969 153 L HN 0.511 nan 8.230 nan 0.000 0.451 154 G N -0.663 108.147 108.800 0.016 0.000 2.163 154 G HA2 -0.203 3.759 3.960 0.004 0.000 0.213 154 G HA3 -0.203 3.759 3.960 0.004 0.000 0.213 154 G C 0.309 175.224 174.900 0.025 0.000 0.991 154 G CA -0.127 44.984 45.100 0.019 0.000 0.653 154 G HN 0.461 nan 8.290 nan 0.000 0.518 155 A N -0.337 122.499 122.820 0.027 0.000 2.322 155 A HA 0.768 5.090 4.320 0.004 0.000 0.269 155 A C 0.370 177.969 177.584 0.026 0.000 1.094 155 A CA 0.226 52.282 52.037 0.031 0.000 0.807 155 A CB 0.590 19.610 19.000 0.034 0.000 1.047 155 A HN 0.287 nan 8.150 nan 0.000 0.487 156 K N 0.130 120.546 120.400 0.027 0.000 2.118 156 K HA 0.646 4.968 4.320 0.004 0.000 0.267 156 K C -1.149 175.467 176.600 0.026 0.000 0.991 156 K CA 0.092 56.393 56.287 0.023 0.000 0.916 156 K CB 1.146 33.658 32.500 0.020 0.000 1.041 156 K HN 0.501 nan 8.250 nan 0.000 0.455 157 I N 3.073 123.658 120.570 0.025 0.000 2.436 157 I HA 0.418 4.590 4.170 0.004 0.000 0.289 157 I C -0.673 175.462 176.117 0.030 0.000 1.010 157 I CA -0.340 60.978 61.300 0.030 0.000 1.098 157 I CB 1.396 39.414 38.000 0.029 0.000 1.266 157 I HN 0.370 nan 8.210 nan 0.000 0.434 158 I N 5.834 126.425 120.570 0.035 0.000 2.433 158 I HA 0.500 4.673 4.170 0.004 0.000 0.292 158 I C -0.285 175.859 176.117 0.045 0.000 1.001 158 I CA -0.896 60.425 61.300 0.035 0.000 1.119 158 I CB 1.141 39.159 38.000 0.031 0.000 1.289 158 I HN 0.399 nan 8.210 nan 0.000 0.438 159 R N 3.344 123.869 120.500 0.042 0.000 2.540 159 R HA 0.659 5.001 4.340 0.004 0.000 0.287 159 R C -0.392 175.938 176.300 0.051 0.000 0.980 159 R CA -0.668 55.462 56.100 0.050 0.000 0.966 159 R CB 1.593 31.921 30.300 0.046 0.000 1.106 159 R HN 0.730 nan 8.270 nan 0.000 0.480 160 T N -1.441 113.150 114.554 0.060 0.000 2.907 160 T HA 0.559 4.911 4.350 0.004 0.000 0.292 160 T C -2.749 171.983 174.700 0.054 0.000 1.043 160 T CA -2.557 59.577 62.100 0.056 0.000 1.003 160 T CB 2.213 71.121 68.868 0.068 0.000 1.084 160 T HN 0.138 nan 8.240 nan 0.000 0.483 161 P HA 0.179 nan 4.420 nan 0.000 0.265 161 P C 0.947 178.276 177.300 0.048 0.000 1.193 161 P CA -0.058 63.063 63.100 0.034 0.000 0.765 161 P CB 0.296 32.004 31.700 0.012 0.000 0.823 162 T N 1.571 116.164 114.554 0.064 0.000 2.788 162 T HA -0.159 4.193 4.350 0.004 0.000 0.268 162 T C 1.236 175.982 174.700 0.077 0.000 1.044 162 T CA 1.582 63.737 62.100 0.092 0.000 1.139 162 T CB -0.361 68.594 68.868 0.145 0.000 0.867 162 T HN 0.503 nan 8.240 nan 0.000 0.454 163 E N 1.498 121.729 120.200 0.051 0.000 2.208 163 E HA 0.220 4.572 4.350 0.004 0.000 0.193 163 E C 1.075 177.673 176.600 -0.003 0.000 0.988 163 E CA 0.407 56.829 56.400 0.036 0.000 0.828 163 E CB -0.276 29.436 29.700 0.020 0.000 0.763 163 E HN 0.498 nan 8.360 nan 0.000 0.478 164 A N 1.277 124.079 122.820 -0.031 0.000 2.548 164 A HA 0.371 4.693 4.320 0.004 0.000 0.247 164 A C 0.521 178.029 177.584 -0.126 0.000 1.067 164 A CA 0.319 52.284 52.037 -0.121 0.000 0.757 164 A CB -0.144 18.797 19.000 -0.097 0.000 0.996 164 A HN 0.243 nan 8.150 nan 0.000 0.504 165 A N 2.311 124.953 122.820 -0.298 0.000 2.406 165 A HA 0.412 4.734 4.320 0.004 0.000 0.243 165 A C 0.836 178.299 177.584 -0.202 0.000 1.082 165 A CA 0.338 52.251 52.037 -0.207 0.000 0.786 165 A CB -0.189 18.608 19.000 -0.338 0.000 1.029 165 A HN 1.685 nan 8.150 nan 0.000 0.495 166 Y N 0.244 120.498 120.300 -0.078 0.000 2.315 166 Y HA -0.131 4.421 4.550 0.004 0.000 0.288 166 Y C 1.036 176.807 175.900 -0.215 0.000 1.154 166 Y CA 1.493 59.530 58.100 -0.104 0.000 1.229 166 Y CB -0.240 38.129 38.460 -0.152 0.000 0.980 166 Y HN 0.554 nan 8.280 nan 0.000 0.540 167 D N -0.061 119.648 120.400 -1.151 0.000 2.402 167 D HA 0.119 4.761 4.640 0.004 0.000 0.216 167 D C 0.318 176.042 176.300 -0.960 0.000 1.128 167 D CA 0.080 53.202 54.000 -1.463 0.000 0.833 167 D CB -0.339 39.494 40.800 -1.612 0.000 0.971 167 D HN 0.238 nan 8.370 nan 0.000 0.503 168 S N 1.008 116.262 115.700 -0.744 0.000 2.576 168 S HA 0.242 4.714 4.470 0.004 0.000 0.276 168 S C -1.586 172.789 174.600 -0.376 0.000 1.339 168 S CA -0.969 56.830 58.200 -0.669 0.000 1.039 168 S CB 1.445 64.161 63.200 -0.806 0.000 0.902 168 S HN -0.164 nan 8.310 nan 0.000 0.516 169 P HA 0.054 nan 4.420 nan 0.000 0.226 169 P C 0.460 177.815 177.300 0.092 0.000 1.153 169 P CA 0.882 63.904 63.100 -0.130 0.000 0.777 169 P CB 0.083 31.717 31.700 -0.111 0.000 0.794 170 E N -0.552 119.637 120.200 -0.019 0.000 2.474 170 E HA 0.142 4.494 4.350 0.004 0.000 0.195 170 E C 1.139 177.747 176.600 0.012 0.000 1.039 170 E CA -0.202 56.204 56.400 0.010 0.000 0.881 170 E CB 0.124 29.810 29.700 -0.024 0.000 0.970 170 E HN 0.178 nan 8.360 nan 0.000 0.486 171 G N 1.016 109.812 108.800 -0.006 0.000 2.537 171 G HA2 0.139 4.101 3.960 0.004 0.000 0.273 171 G HA3 0.139 4.101 3.960 0.004 0.000 0.273 171 G C 0.777 175.733 174.900 0.094 0.000 1.189 171 G CA -0.581 44.529 45.100 0.018 0.000 0.881 171 G HN 0.091 nan 8.290 nan 0.000 0.535 172 L N 1.197 122.486 121.223 0.110 0.000 2.030 172 L HA -0.227 4.115 4.340 0.004 0.000 0.222 172 L C 2.516 179.467 176.870 0.134 0.000 1.082 172 L CA 1.941 56.861 54.840 0.134 0.000 0.785 172 L CB -0.295 41.872 42.059 0.180 0.000 0.895 172 L HN 0.523 nan 8.230 nan 0.000 0.439 173 I N -1.668 118.988 120.570 0.143 0.000 2.202 173 I HA -0.273 3.899 4.170 0.004 0.000 0.242 173 I C 2.496 178.729 176.117 0.194 0.000 1.091 173 I CA 1.637 63.016 61.300 0.132 0.000 1.368 173 I CB -1.598 36.474 38.000 0.119 0.000 1.058 173 I HN 0.379 nan 8.210 nan 0.000 0.410 174 Y N 1.647 122.049 120.300 0.170 0.000 2.286 174 Y HA -0.088 4.464 4.550 0.004 0.000 0.293 174 Y C 2.591 178.541 175.900 0.084 0.000 1.124 174 Y CA 1.024 59.229 58.100 0.175 0.000 1.178 174 Y CB -0.324 38.259 38.460 0.205 0.000 1.010 174 Y HN -0.159 nan 8.280 nan 0.000 0.536 175 V N 0.464 120.420 119.914 0.071 0.000 2.324 175 V HA -0.398 3.724 4.120 0.004 0.000 0.250 175 V C 2.634 178.688 176.094 -0.066 0.000 1.060 175 V CA 2.000 64.291 62.300 -0.015 0.000 1.042 175 V CB -1.566 30.286 31.823 0.048 0.000 0.650 175 V HN 0.552 nan 8.190 nan 0.000 0.450 176 A N -0.972 121.835 122.820 -0.021 0.000 1.902 176 A HA -0.283 4.040 4.320 0.004 0.000 0.217 176 A C 2.161 179.699 177.584 -0.078 0.000 1.181 176 A CA 1.941 53.965 52.037 -0.022 0.000 0.623 176 A CB -0.469 18.550 19.000 0.032 0.000 0.818 176 A HN 0.633 nan 8.150 nan 0.000 0.443 177 Q N -1.307 118.417 119.800 -0.127 0.000 2.119 177 Q HA -0.228 4.114 4.340 0.004 0.000 0.201 177 Q C 2.287 178.137 176.000 -0.250 0.000 0.972 177 Q CA 1.635 57.334 55.803 -0.173 0.000 0.847 177 Q CB -0.151 28.480 28.738 -0.178 0.000 0.903 177 Q HN 0.750 nan 8.270 nan 0.000 0.433 178 Q N 0.321 119.880 119.800 -0.401 0.000 2.084 178 Q HA -0.137 4.205 4.340 0.004 0.000 0.202 178 Q C 1.862 177.760 176.000 -0.169 0.000 0.978 178 Q CA 1.003 56.596 55.803 -0.350 0.000 0.844 178 Q CB -0.126 28.358 28.738 -0.423 0.000 0.898 178 Q HN 0.269 nan 8.270 nan 0.000 0.426 179 L N 0.457 121.603 121.223 -0.128 0.000 2.083 179 L HA -0.168 4.174 4.340 0.004 0.000 0.209 179 L C 2.249 179.078 176.870 -0.068 0.000 1.083 179 L CA 1.827 56.623 54.840 -0.074 0.000 0.752 179 L CB -1.014 41.017 42.059 -0.046 0.000 0.899 179 L HN 0.477 nan 8.230 nan 0.000 0.433 180 Q N 0.199 119.954 119.800 -0.075 0.000 2.084 180 Q HA -0.216 4.126 4.340 0.004 0.000 0.202 180 Q C 2.243 178.202 176.000 -0.068 0.000 0.978 180 Q CA 1.391 57.155 55.803 -0.065 0.000 0.844 180 Q CB -0.060 28.644 28.738 -0.057 0.000 0.898 180 Q HN 0.452 nan 8.270 nan 0.000 0.426 181 R N 0.425 120.880 120.500 -0.075 0.000 2.096 181 R HA -0.137 4.206 4.340 0.004 0.000 0.240 181 R C 1.515 177.783 176.300 -0.053 0.000 1.139 181 R CA 1.455 57.517 56.100 -0.062 0.000 0.952 181 R CB -0.195 30.065 30.300 -0.066 0.000 0.854 181 R HN 0.344 nan 8.270 nan 0.000 0.436 182 E N 0.481 120.648 120.200 -0.055 0.000 2.381 182 E HA -0.029 4.323 4.350 0.004 0.000 0.198 182 E C -0.677 175.895 176.600 -0.046 0.000 1.204 182 E CA 0.338 56.712 56.400 -0.044 0.000 0.998 182 E CB 0.080 29.756 29.700 -0.039 0.000 1.080 182 E HN 0.284 nan 8.360 nan 0.000 0.481 183 T N -1.244 113.276 114.554 -0.057 0.000 2.831 183 T HA 0.304 4.656 4.350 0.004 0.000 0.333 183 T C -2.835 171.811 174.700 -0.089 0.000 1.684 183 T CA -1.395 60.662 62.100 -0.071 0.000 1.049 183 T CB 1.722 70.541 68.868 -0.081 0.000 1.518 183 T HN -0.167 nan 8.240 nan 0.000 0.491 184 P HA 0.593 nan 4.420 nan 0.000 0.307 184 P C -0.531 176.607 177.300 -0.269 0.000 1.307 184 P CA -0.696 62.314 63.100 -0.150 0.000 0.814 184 P CB 0.357 31.997 31.700 -0.100 0.000 1.311 185 N N -2.495 115.934 118.700 -0.451 0.000 2.708 185 N HA -0.137 4.605 4.740 0.004 0.000 0.249 185 N C -0.355 174.537 175.510 -1.029 0.000 1.097 185 N CA 1.280 53.722 53.050 -1.012 0.000 0.710 185 N CB -2.132 36.043 38.487 -0.521 0.000 1.032 185 N HN 0.627 nan 8.380 nan 0.000 0.551 186 S N -0.761 114.579 115.700 -0.599 0.000 2.568 186 S HA 0.852 5.324 4.470 0.004 0.000 0.293 186 S C -0.306 174.246 174.600 -0.080 0.000 1.089 186 S CA -0.885 57.151 58.200 -0.273 0.000 0.945 186 S CB 3.193 66.305 63.200 -0.146 0.000 1.077 186 S HN 0.280 nan 8.310 nan 0.000 0.485 187 I N 1.603 122.192 120.570 0.031 0.000 2.752 187 I HA 0.570 4.743 4.170 0.004 0.000 0.295 187 I C -1.769 174.361 176.117 0.021 0.000 1.219 187 I CA -1.032 60.306 61.300 0.064 0.000 1.030 187 I CB 2.140 40.220 38.000 0.135 0.000 1.259 187 I HN 0.617 nan 8.210 nan 0.000 0.423 188 V N 7.873 127.793 119.914 0.010 0.000 2.318 188 V HA 0.236 4.359 4.120 0.004 0.000 0.271 188 V C 0.956 177.055 176.094 0.007 0.000 1.030 188 V CA -0.308 61.998 62.300 0.009 0.000 0.844 188 V CB 1.120 32.947 31.823 0.006 0.000 1.015 188 V HN 0.736 nan 8.190 nan 0.000 0.460 189 L N 2.184 123.407 121.223 0.000 0.000 2.141 189 L HA 0.017 4.359 4.340 0.004 0.000 0.209 189 L C 0.930 177.798 176.870 -0.003 0.000 1.094 189 L CA 0.908 55.740 54.840 -0.014 0.000 0.763 189 L CB -0.130 41.911 42.059 -0.030 0.000 0.908 189 L HN 0.836 nan 8.230 nan 0.000 0.437 190 D N 0.330 120.740 120.400 0.017 0.000 3.916 190 D HA -0.186 4.456 4.640 0.004 0.000 0.250 190 D C 1.155 177.460 176.300 0.010 0.000 1.058 190 D CA 0.773 54.807 54.000 0.056 0.000 1.130 190 D CB -0.258 40.581 40.800 0.065 0.000 0.913 190 D HN 0.612 nan 8.370 nan 0.000 0.418 191 Q N 0.689 120.434 119.800 -0.092 0.000 2.368 191 Q HA -0.210 4.132 4.340 0.004 0.000 0.210 191 Q C 1.256 177.095 176.000 -0.269 0.000 0.982 191 Q CA 1.342 57.015 55.803 -0.217 0.000 0.884 191 Q CB -0.308 28.232 28.738 -0.329 0.000 0.933 191 Q HN 0.699 nan 8.270 nan 0.000 0.460 192 Y N 0.531 120.845 120.300 0.024 0.000 2.457 192 Y HA 0.108 4.660 4.550 0.004 0.000 0.292 192 Y C 1.872 177.799 175.900 0.045 0.000 1.125 192 Y CA 0.713 58.837 58.100 0.040 0.000 1.254 192 Y CB 0.324 38.833 38.460 0.081 0.000 1.012 192 Y HN 0.064 nan 8.280 nan 0.000 0.555 193 R N -1.329 119.253 120.500 0.137 0.000 2.435 193 R HA 0.085 4.427 4.340 0.004 0.000 0.221 193 R C 0.192 176.511 176.300 0.031 0.000 0.885 193 R CA -0.155 55.996 56.100 0.085 0.000 1.018 193 R CB 0.210 30.553 30.300 0.072 0.000 1.259 193 R HN 0.007 nan 8.270 nan 0.000 0.597 194 N N 1.506 120.208 118.700 0.003 0.000 2.475 194 N HA 0.042 4.784 4.740 0.004 0.000 0.267 194 N C 0.669 176.144 175.510 -0.059 0.000 1.169 194 N CA 0.196 53.230 53.050 -0.027 0.000 0.947 194 N CB 1.611 40.074 38.487 -0.040 0.000 1.061 194 N HN 0.140 nan 8.380 nan 0.000 0.466 195 A N 3.521 126.293 122.820 -0.080 0.000 2.024 195 A HA -0.077 4.245 4.320 0.004 0.000 0.220 195 A C 1.882 179.342 177.584 -0.207 0.000 1.164 195 A CA 1.701 53.629 52.037 -0.181 0.000 0.643 195 A CB -0.739 18.089 19.000 -0.287 0.000 0.806 195 A HN 0.750 nan 8.150 nan 0.000 0.451 196 G N 0.042 108.750 108.800 -0.154 0.000 2.559 196 G HA2 -0.256 3.706 3.960 0.004 0.000 0.216 196 G HA3 -0.256 3.706 3.960 0.004 0.000 0.216 196 G C 1.393 176.209 174.900 -0.141 0.000 1.126 196 G CA 1.087 46.093 45.100 -0.156 0.000 0.778 196 G HN 0.596 nan 8.290 nan 0.000 0.543 197 N N 1.681 120.317 118.700 -0.107 0.000 2.048 197 N HA -0.041 4.702 4.740 0.004 0.000 0.193 197 N C 0.082 175.576 175.510 -0.026 0.000 1.061 197 N CA 1.244 54.254 53.050 -0.067 0.000 0.849 197 N CB -0.914 37.546 38.487 -0.045 0.000 1.044 197 N HN 0.151 nan 8.380 nan 0.000 0.429 198 P HA -0.081 nan 4.420 nan 0.000 0.220 198 P C 1.744 179.035 177.300 -0.015 0.000 1.148 198 P CA 0.991 64.116 63.100 0.042 0.000 0.803 198 P CB -0.049 31.624 31.700 -0.044 0.000 0.782 199 L N -0.492 120.654 121.223 -0.128 0.000 2.131 199 L HA -0.126 4.216 4.340 0.004 0.000 0.210 199 L C 2.732 179.565 176.870 -0.062 0.000 1.092 199 L CA 1.316 56.088 54.840 -0.113 0.000 0.759 199 L CB -1.091 40.820 42.059 -0.246 0.000 0.903 199 L HN -0.047 nan 8.230 nan 0.000 0.435 200 A N -0.682 122.029 122.820 -0.182 0.000 1.978 200 A HA -0.234 4.088 4.320 0.004 0.000 0.220 200 A C 2.025 179.426 177.584 -0.306 0.000 1.170 200 A CA 1.603 53.468 52.037 -0.286 0.000 0.636 200 A CB -0.609 18.130 19.000 -0.435 0.000 0.810 200 A HN 0.469 nan 8.150 nan 0.000 0.448 201 H N -3.559 115.521 119.070 0.016 0.000 2.520 201 H HA 0.021 4.579 4.556 0.003 0.000 0.279 201 H C 1.866 177.222 175.328 0.047 0.000 0.990 201 H CA 1.209 57.268 56.048 0.019 0.000 1.288 201 H CB -0.407 29.359 29.762 0.006 0.000 1.446 201 H HN 0.692 nan 8.280 nan 0.000 0.538 202 Y N 2.402 122.722 120.300 0.033 0.000 2.133 202 Y HA -0.172 4.380 4.550 0.004 0.000 0.287 202 Y C 1.696 177.604 175.900 0.012 0.000 1.134 202 Y CA 1.630 59.730 58.100 -0.000 0.000 1.133 202 Y CB 0.083 38.522 38.460 -0.036 0.000 0.987 202 Y HN -0.016 nan 8.280 nan 0.000 0.502 203 D N -0.664 119.833 120.400 0.160 0.000 2.194 203 D HA -0.000 4.642 4.640 0.004 0.000 0.204 203 D C 1.833 178.115 176.300 -0.030 0.000 0.964 203 D CA 1.340 55.378 54.000 0.063 0.000 0.846 203 D CB -0.306 40.567 40.800 0.121 0.000 0.962 203 D HN 0.528 nan 8.370 nan 0.000 0.490 204 G N -0.193 108.591 108.800 -0.027 0.000 2.534 204 G HA2 -0.053 3.909 3.960 0.004 0.000 0.224 204 G HA3 -0.053 3.909 3.960 0.004 0.000 0.224 204 G C 1.476 176.364 174.900 -0.019 0.000 1.822 204 G CA 0.593 45.665 45.100 -0.047 0.000 0.805 204 G HN 0.099 nan 8.290 nan 0.000 0.649 205 T N 2.247 116.826 114.554 0.041 0.000 2.665 205 T HA -0.119 4.233 4.350 0.004 0.000 0.268 205 T C 2.679 177.400 174.700 0.035 0.000 1.035 205 T CA 2.122 64.268 62.100 0.077 0.000 1.151 205 T CB -0.523 68.472 68.868 0.211 0.000 0.862 205 T HN 0.391 nan 8.240 nan 0.000 0.438 206 A N 1.435 124.268 122.820 0.021 0.000 1.898 206 A HA 0.261 4.583 4.320 0.004 0.000 0.216 206 A C 2.700 180.260 177.584 -0.040 0.000 1.181 206 A CA 1.714 53.739 52.037 -0.020 0.000 0.620 206 A CB -1.161 17.812 19.000 -0.046 0.000 0.819 206 A HN 0.522 nan 8.150 nan 0.000 0.442 207 A N -0.041 122.738 122.820 -0.067 0.000 1.940 207 A HA -0.198 4.124 4.320 0.004 0.000 0.219 207 A C 1.899 179.492 177.584 0.015 0.000 1.176 207 A CA 1.756 53.759 52.037 -0.057 0.000 0.631 207 A CB -0.525 18.417 19.000 -0.097 0.000 0.814 207 A HN 0.661 nan 8.150 nan 0.000 0.446 208 E N -0.313 119.893 120.200 0.010 0.000 2.031 208 E HA -0.151 4.201 4.350 0.004 0.000 0.193 208 E C 1.911 178.593 176.600 0.137 0.000 0.994 208 E CA 1.298 57.742 56.400 0.074 0.000 0.800 208 E CB -0.317 29.398 29.700 0.025 0.000 0.752 208 E HN 0.692 nan 8.360 nan 0.000 0.447 209 I N 1.146 121.750 120.570 0.057 0.000 2.163 209 I HA -0.311 3.861 4.170 0.004 0.000 0.243 209 I C 2.396 178.517 176.117 0.006 0.000 1.085 209 I CA 1.112 62.423 61.300 0.019 0.000 1.347 209 I CB -0.268 37.728 38.000 -0.006 0.000 1.044 209 I HN 0.113 nan 8.210 nan 0.000 0.408 210 L N -0.785 120.450 121.223 0.020 0.000 2.042 210 L HA -0.250 4.093 4.340 0.004 0.000 0.210 210 L C 2.497 179.390 176.870 0.038 0.000 1.076 210 L CA 1.734 56.579 54.840 0.009 0.000 0.749 210 L CB -0.713 41.350 42.059 0.007 0.000 0.893 210 L HN 0.450 nan 8.230 nan 0.000 0.432 211 W N 1.031 122.287 121.300 -0.074 0.000 2.358 211 W HA -0.213 4.447 4.660 0.000 0.000 0.303 211 W C 2.588 179.064 176.519 -0.072 0.000 1.208 211 W CA 1.408 58.715 57.345 -0.064 0.000 1.274 211 W CB -0.156 29.269 29.460 -0.058 0.000 1.138 211 W HN 0.097 nan 8.180 nan 0.000 0.515 212 Q N -0.085 119.667 119.800 -0.080 0.000 2.170 212 Q HA -0.147 4.195 4.340 0.004 0.000 0.203 212 Q C 1.802 177.566 176.000 -0.392 0.000 0.976 212 Q CA 1.471 57.080 55.803 -0.324 0.000 0.858 212 Q CB -0.352 28.343 28.738 -0.072 0.000 0.907 212 Q HN 0.376 nan 8.270 nan 0.000 0.433 213 L N 0.376 121.427 121.223 -0.286 0.000 2.769 213 L HA 0.094 4.436 4.340 0.004 0.000 0.240 213 L C -0.549 176.188 176.870 -0.222 0.000 1.163 213 L CA -0.301 54.374 54.840 -0.274 0.000 0.962 213 L CB 0.390 42.312 42.059 -0.228 0.000 1.258 213 L HN 0.132 nan 8.230 nan 0.000 0.513 214 D N 1.266 121.512 120.400 -0.257 0.000 2.701 214 D HA -0.239 4.403 4.640 0.004 0.000 0.235 214 D C 0.136 176.370 176.300 -0.110 0.000 1.155 214 D CA 0.934 54.819 54.000 -0.193 0.000 0.649 214 D CB -1.145 39.542 40.800 -0.188 0.000 1.050 214 D HN 0.428 nan 8.370 nan 0.000 0.425 215 N N -1.099 117.550 118.700 -0.086 0.000 2.708 215 N HA -0.250 4.493 4.740 0.004 0.000 0.251 215 N C -0.043 175.438 175.510 -0.050 0.000 1.123 215 N CA 1.542 54.561 53.050 -0.052 0.000 0.739 215 N CB -0.558 37.910 38.487 -0.031 0.000 1.113 215 N HN 0.562 nan 8.380 nan 0.000 0.561 216 K N 0.940 121.300 120.400 -0.067 0.000 2.414 216 K HA 0.574 4.897 4.320 0.004 0.000 0.251 216 K C -1.398 175.173 176.600 -0.049 0.000 1.037 216 K CA -0.484 55.773 56.287 -0.051 0.000 0.980 216 K CB 0.961 33.428 32.500 -0.055 0.000 1.280 216 K HN -0.011 nan 8.250 nan 0.000 0.451 217 V N 3.607 123.502 119.914 -0.030 0.000 2.891 217 V HA 0.217 4.339 4.120 0.004 0.000 0.304 217 V C -1.135 174.956 176.094 -0.006 0.000 1.171 217 V CA -0.413 61.876 62.300 -0.018 0.000 0.943 217 V CB 2.243 34.048 31.823 -0.031 0.000 1.037 217 V HN 0.856 nan 8.190 nan 0.000 0.427 218 D N 4.469 124.872 120.400 0.006 0.000 2.380 218 D HA 0.344 4.986 4.640 0.004 0.000 0.212 218 D C 0.194 176.492 176.300 -0.004 0.000 1.021 218 D CA 0.532 54.534 54.000 0.004 0.000 0.884 218 D CB 0.658 41.465 40.800 0.011 0.000 1.001 218 D HN 0.482 nan 8.370 nan 0.000 0.506 219 M N 0.966 120.564 119.600 -0.004 0.000 2.365 219 M HA 0.381 4.863 4.480 0.004 0.000 0.288 219 M C -2.224 174.058 176.300 -0.030 0.000 1.152 219 M CA -0.456 54.829 55.300 -0.025 0.000 0.948 219 M CB 2.106 34.695 32.600 -0.018 0.000 1.729 219 M HN -0.244 nan 8.290 nan 0.000 0.487 220 I N 4.544 125.076 120.570 -0.062 0.000 2.498 220 I HA 0.542 4.715 4.170 0.004 0.000 0.290 220 I C -1.048 174.998 176.117 -0.118 0.000 1.032 220 I CA -1.077 60.182 61.300 -0.067 0.000 1.073 220 I CB 2.166 40.130 38.000 -0.061 0.000 1.251 220 I HN 0.351 nan 8.210 nan 0.000 0.426 221 V N 6.814 126.663 119.914 -0.107 0.000 2.384 221 V HA 0.488 4.610 4.120 0.004 0.000 0.287 221 V C -0.284 175.730 176.094 -0.134 0.000 1.020 221 V CA -0.619 61.592 62.300 -0.148 0.000 0.850 221 V CB 1.937 33.691 31.823 -0.115 0.000 0.987 221 V HN 0.448 nan 8.190 nan 0.000 0.436 222 V N 3.799 123.605 119.914 -0.180 0.000 2.524 222 V HA 0.414 4.536 4.120 0.004 0.000 0.297 222 V C 0.249 176.246 176.094 -0.162 0.000 1.035 222 V CA -0.617 61.588 62.300 -0.159 0.000 0.867 222 V CB 2.069 33.787 31.823 -0.176 0.000 1.004 222 V HN 0.965 nan 8.190 nan 0.000 0.426 223 S N 3.617 119.249 115.700 -0.114 0.000 2.576 223 S HA 0.756 5.228 4.470 0.004 0.000 0.276 223 S C 0.052 174.610 174.600 -0.070 0.000 1.339 223 S CA 0.044 58.191 58.200 -0.089 0.000 1.039 223 S CB 1.530 64.675 63.200 -0.093 0.000 0.902 223 S HN 1.506 nan 8.310 nan 0.000 0.516 224 A N 1.696 124.499 122.820 -0.028 0.000 2.343 224 A HA 0.812 5.134 4.320 0.004 0.000 0.316 224 A C 0.581 178.133 177.584 -0.052 0.000 1.104 224 A CA -0.360 51.658 52.037 -0.033 0.000 0.768 224 A CB 1.348 20.375 19.000 0.046 0.000 1.213 224 A HN 1.135 nan 8.150 nan 0.000 0.456 225 G N -0.021 108.770 108.800 -0.014 0.000 2.446 225 G HA2 0.247 4.209 3.960 0.004 0.000 0.202 225 G HA3 0.247 4.209 3.960 0.004 0.000 0.202 225 G C 1.311 176.345 174.900 0.223 0.000 1.842 225 G CA 1.049 46.218 45.100 0.116 0.000 0.703 225 G HN 1.117 nan 8.290 nan 0.000 0.731 226 T N -1.086 113.552 114.554 0.141 0.000 2.962 226 T HA 0.262 4.614 4.350 0.004 0.000 0.270 226 T C 1.818 176.481 174.700 -0.063 0.000 1.088 226 T CA 1.690 63.787 62.100 -0.006 0.000 1.127 226 T CB -0.205 68.592 68.868 -0.118 0.000 0.883 226 T HN 1.838 nan 8.240 nan 0.000 0.493 227 A N -0.039 122.729 122.820 -0.087 0.000 2.952 227 A HA -0.096 4.226 4.320 0.004 0.000 0.252 227 A C 1.809 179.399 177.584 0.010 0.000 1.323 227 A CA 1.415 53.389 52.037 -0.106 0.000 0.957 227 A CB -2.476 16.289 19.000 -0.392 0.000 1.130 227 A HN 1.013 nan 8.150 nan 0.000 0.799 228 G N -1.202 107.599 108.800 0.002 0.000 2.418 228 G HA2 -0.047 3.915 3.960 0.004 0.000 0.217 228 G HA3 -0.047 3.915 3.960 0.004 0.000 0.217 228 G C 1.391 176.289 174.900 -0.003 0.000 1.158 228 G CA 2.131 47.260 45.100 0.048 0.000 0.771 228 G HN 0.791 nan 8.290 nan 0.000 0.545 229 T N 0.912 115.324 114.554 -0.238 0.000 2.674 229 T HA -0.072 4.280 4.350 0.004 0.000 0.265 229 T C 2.280 176.827 174.700 -0.255 0.000 1.039 229 T CA 1.018 62.748 62.100 -0.618 0.000 1.150 229 T CB -0.150 68.346 68.868 -0.620 0.000 0.864 229 T HN 0.220 nan 8.240 nan 0.000 0.427 230 I N 0.749 121.231 120.570 -0.147 0.000 2.315 230 I HA -0.173 4.000 4.170 0.004 0.000 0.248 230 I C 2.262 178.364 176.117 -0.026 0.000 1.117 230 I CA 0.998 62.241 61.300 -0.095 0.000 1.404 230 I CB -0.003 37.933 38.000 -0.107 0.000 1.071 230 I HN 0.163 nan 8.210 nan 0.000 0.419 231 S N 0.471 116.189 115.700 0.031 0.000 2.368 231 S HA -0.068 4.404 4.470 0.004 0.000 0.224 231 S C 1.915 176.490 174.600 -0.042 0.000 1.029 231 S CA 1.164 59.381 58.200 0.028 0.000 0.988 231 S CB -0.653 62.599 63.200 0.086 0.000 0.838 231 S HN 0.681 nan 8.310 nan 0.000 0.462 232 G N 1.677 110.483 108.800 0.010 0.000 2.402 232 G HA2 -0.071 3.891 3.960 0.004 0.000 0.216 232 G HA3 -0.071 3.891 3.960 0.004 0.000 0.216 232 G C 1.352 176.320 174.900 0.114 0.000 1.162 232 G CA 0.451 45.601 45.100 0.082 0.000 0.777 232 G HN 0.449 nan 8.290 nan 0.000 0.539 233 I N 1.276 121.874 120.570 0.046 0.000 2.142 233 I HA -0.109 4.063 4.170 0.004 0.000 0.240 233 I C 3.114 179.231 176.117 0.001 0.000 1.078 233 I CA 1.119 62.425 61.300 0.010 0.000 1.343 233 I CB -0.560 37.417 38.000 -0.039 0.000 1.046 233 I HN 0.251 nan 8.210 nan 0.000 0.405 234 G N 0.673 109.462 108.800 -0.018 0.000 2.446 234 G HA2 -0.244 3.718 3.960 0.004 0.000 0.217 234 G HA3 -0.244 3.718 3.960 0.004 0.000 0.217 234 G C 1.809 176.717 174.900 0.014 0.000 1.168 234 G CA 0.547 45.640 45.100 -0.012 0.000 0.771 234 G HN 0.299 nan 8.290 nan 0.000 0.551 235 R N -0.060 120.402 120.500 -0.064 0.000 2.081 235 R HA -0.042 4.300 4.340 0.004 0.000 0.235 235 R C 2.513 178.949 176.300 0.227 0.000 1.131 235 R CA 1.408 57.423 56.100 -0.141 0.000 0.960 235 R CB -0.180 29.671 30.300 -0.747 0.000 0.856 235 R HN 0.207 nan 8.270 nan 0.000 0.436 236 K N 1.091 121.609 120.400 0.196 0.000 2.025 236 K HA -0.074 4.248 4.320 0.004 0.000 0.207 236 K C 1.821 178.428 176.600 0.010 0.000 1.049 236 K CA 1.294 57.554 56.287 -0.044 0.000 0.933 236 K CB -0.216 32.089 32.500 -0.324 0.000 0.714 236 K HN -0.009 nan 8.250 nan 0.000 0.438 237 I N 1.271 121.853 120.570 0.021 0.000 2.252 237 I HA -0.204 3.968 4.170 0.004 0.000 0.245 237 I C 1.771 177.925 176.117 0.061 0.000 1.102 237 I CA 1.257 62.569 61.300 0.020 0.000 1.385 237 I CB -0.935 37.066 38.000 0.002 0.000 1.064 237 I HN 0.137 nan 8.210 nan 0.000 0.414 238 K N 0.980 121.448 120.400 0.113 0.000 2.211 238 K HA -0.130 4.192 4.320 0.004 0.000 0.203 238 K C 1.919 178.615 176.600 0.160 0.000 1.050 238 K CA 0.910 57.285 56.287 0.147 0.000 0.945 238 K CB -0.159 32.471 32.500 0.216 0.000 0.732 238 K HN 0.507 nan 8.250 nan 0.000 0.451 239 E N 0.447 120.764 120.200 0.195 0.000 2.033 239 E HA -0.095 4.257 4.350 0.004 0.000 0.189 239 E C 2.118 178.765 176.600 0.078 0.000 0.979 239 E CA 0.771 57.266 56.400 0.158 0.000 0.802 239 E CB 0.105 29.939 29.700 0.224 0.000 0.763 239 E HN 0.303 nan 8.360 nan 0.000 0.449 240 Q N -0.063 119.767 119.800 0.049 0.000 2.259 240 Q HA 0.054 4.396 4.340 0.004 0.000 0.201 240 Q C 0.185 176.193 176.000 0.012 0.000 0.938 240 Q CA 0.650 56.463 55.803 0.017 0.000 0.872 240 Q CB 1.172 29.903 28.738 -0.012 0.000 0.971 240 Q HN 0.055 nan 8.270 nan 0.000 0.494 241 V N 2.263 122.186 119.914 0.015 0.000 2.384 241 V HA 0.136 4.258 4.120 0.004 0.000 0.257 241 V C -2.125 173.979 176.094 0.017 0.000 0.969 241 V CA -0.814 61.491 62.300 0.008 0.000 0.910 241 V CB 1.204 33.024 31.823 -0.005 0.000 1.150 241 V HN 0.051 nan 8.190 nan 0.000 0.481 242 P HA -0.107 nan 4.420 nan 0.000 0.222 242 P C 1.735 179.048 177.300 0.022 0.000 1.147 242 P CA 1.422 64.543 63.100 0.034 0.000 0.790 242 P CB 0.199 31.920 31.700 0.035 0.000 0.780 243 S N -2.108 113.600 115.700 0.013 0.000 2.515 243 S HA -0.078 4.394 4.470 0.004 0.000 0.231 243 S C 1.074 175.676 174.600 0.003 0.000 0.987 243 S CA -0.108 58.097 58.200 0.008 0.000 0.936 243 S CB -1.573 61.630 63.200 0.005 0.000 0.766 243 S HN 0.181 nan 8.310 nan 0.000 0.528 244 C N 2.847 122.147 119.300 0.001 0.000 2.632 244 C HA 0.352 4.814 4.460 0.004 0.000 0.415 244 C C 0.527 175.508 174.990 -0.016 0.000 1.332 244 C CA -0.567 58.446 59.018 -0.008 0.000 1.874 244 C CB -0.537 27.196 27.740 -0.012 0.000 2.596 244 C HN 0.710 nan 8.230 nan 0.000 0.590 245 Q N 4.546 124.329 119.800 -0.027 0.000 2.288 245 Q HA 0.435 4.777 4.340 0.004 0.000 0.254 245 Q C -0.711 175.237 176.000 -0.086 0.000 0.932 245 Q CA -0.336 55.437 55.803 -0.049 0.000 0.902 245 Q CB 0.624 29.335 28.738 -0.046 0.000 1.203 245 Q HN 0.714 nan 8.270 nan 0.000 0.415 246 I N 4.976 125.478 120.570 -0.114 0.000 2.330 246 I HA 0.250 4.422 4.170 0.004 0.000 0.289 246 I C -0.568 175.381 176.117 -0.281 0.000 1.001 246 I CA -0.543 60.656 61.300 -0.169 0.000 1.193 246 I CB 1.256 39.173 38.000 -0.138 0.000 1.345 246 I HN 0.401 nan 8.210 nan 0.000 0.461 247 V N 5.902 125.612 119.914 -0.339 0.000 2.370 247 V HA 0.608 4.730 4.120 0.004 0.000 0.283 247 V C 0.718 176.482 176.094 -0.550 0.000 1.023 247 V CA -0.598 61.410 62.300 -0.487 0.000 0.857 247 V CB 1.519 33.014 31.823 -0.547 0.000 0.985 247 V HN 0.888 nan 8.190 nan 0.000 0.443 248 G N 3.424 111.715 108.800 -0.848 0.000 2.389 248 G HA2 0.604 4.567 3.960 0.004 0.000 0.317 248 G HA3 0.604 4.567 3.960 0.004 0.000 0.317 248 G C -0.973 173.677 174.900 -0.416 0.000 1.137 248 G CA -0.413 44.049 45.100 -1.063 0.000 0.870 248 G HN 0.573 nan 8.290 nan 0.000 0.496 249 V N 1.797 121.639 119.914 -0.119 0.000 2.483 249 V HA 0.467 4.589 4.120 0.004 0.000 0.297 249 V C -1.143 175.007 176.094 0.094 0.000 1.027 249 V CA -0.697 61.614 62.300 0.018 0.000 0.855 249 V CB 1.796 33.574 31.823 -0.075 0.000 0.995 249 V HN 0.819 nan 8.190 nan 0.000 0.424 250 D N 6.010 126.438 120.400 0.046 0.000 2.863 250 D HA 0.552 5.194 4.640 0.004 0.000 0.245 250 D C -2.830 173.292 176.300 -0.297 0.000 1.211 250 D CA -1.512 52.433 54.000 -0.092 0.000 0.888 250 D CB 3.478 44.205 40.800 -0.121 0.000 1.483 250 D HN 0.286 nan 8.370 nan 0.000 0.533 251 P HA 0.104 nan 4.420 nan 0.000 0.274 251 P C -0.535 176.467 177.300 -0.498 0.000 1.231 251 P CA -0.251 62.509 63.100 -0.566 0.000 0.790 251 P CB 0.397 31.508 31.700 -0.982 0.000 0.951 252 Y N 0.564 120.666 120.300 -0.331 0.000 2.620 252 Y HA 0.287 4.839 4.550 0.004 0.000 0.330 252 Y C 2.052 177.834 175.900 -0.197 0.000 1.186 252 Y CA 2.293 60.274 58.100 -0.199 0.000 1.467 252 Y CB -0.421 37.965 38.460 -0.123 0.000 1.262 252 Y HN 0.814 nan 8.280 nan 0.000 0.550 253 G N 1.265 110.126 108.800 0.102 0.000 2.184 253 G HA2 -0.228 3.734 3.960 0.004 0.000 0.206 253 G HA3 -0.228 3.734 3.960 0.004 0.000 0.206 253 G C 0.114 175.103 174.900 0.148 0.000 0.995 253 G CA 0.024 45.234 45.100 0.183 0.000 0.651 253 G HN 0.800 nan 8.290 nan 0.000 0.511 254 S N -0.423 115.274 115.700 -0.006 0.000 2.607 254 S HA 0.721 5.193 4.470 0.004 0.000 0.303 254 S C 0.685 175.230 174.600 -0.091 0.000 1.086 254 S CA -0.100 58.069 58.200 -0.053 0.000 0.995 254 S CB 1.269 64.372 63.200 -0.161 0.000 1.084 254 S HN 1.286 nan 8.310 nan 0.000 0.507 255 I N 1.949 122.459 120.570 -0.101 0.000 3.947 255 I HA 0.400 4.572 4.170 0.004 0.000 0.327 255 I C 0.696 176.700 176.117 -0.189 0.000 1.519 255 I CA 0.240 61.474 61.300 -0.109 0.000 1.122 255 I CB -0.071 37.913 38.000 -0.026 0.000 1.146 255 I HN 0.513 nan 8.210 nan 0.000 0.442 256 L N 1.245 122.280 121.223 -0.314 0.000 2.109 256 L HA 0.228 4.570 4.340 0.004 0.000 0.207 256 L C 1.914 178.307 176.870 -0.794 0.000 1.086 256 L CA 0.682 55.244 54.840 -0.464 0.000 0.760 256 L CB -0.484 41.174 42.059 -0.668 0.000 0.910 256 L HN 0.449 nan 8.230 nan 0.000 0.437 257 A N 0.519 122.757 122.820 -0.970 0.000 2.425 257 A HA 0.395 4.717 4.320 0.004 0.000 0.242 257 A C -0.062 177.074 177.584 -0.748 0.000 1.077 257 A CA 0.085 51.322 52.037 -1.333 0.000 0.781 257 A CB 0.197 18.825 19.000 -0.620 0.000 1.020 257 A HN 0.225 nan 8.150 nan 0.000 0.494 258 R N 1.098 121.181 120.500 -0.695 0.000 2.750 258 R HA 0.592 4.935 4.340 0.004 0.000 0.281 258 R C -2.677 173.650 176.300 0.044 0.000 0.972 258 R CA -1.600 54.404 56.100 -0.161 0.000 0.912 258 R CB 1.565 31.859 30.300 -0.010 0.000 1.187 258 R HN 0.595 nan 8.270 nan 0.000 0.464 259 P HA 0.097 nan 4.420 nan 0.000 0.274 259 P C -0.220 177.067 177.300 -0.021 0.000 1.246 259 P CA -0.277 62.831 63.100 0.014 0.000 0.795 259 P CB 1.038 32.760 31.700 0.036 0.000 1.006 260 A N 1.328 124.136 122.820 -0.020 0.000 2.024 260 A HA -0.208 4.114 4.320 0.004 0.000 0.220 260 A C 1.869 179.450 177.584 -0.004 0.000 1.164 260 A CA 1.675 53.697 52.037 -0.024 0.000 0.643 260 A CB -1.100 17.895 19.000 -0.008 0.000 0.806 260 A HN 0.555 nan 8.150 nan 0.000 0.451 261 E N 0.056 120.262 120.200 0.012 0.000 2.204 261 E HA -0.072 4.281 4.350 0.004 0.000 0.195 261 E C 1.686 178.309 176.600 0.038 0.000 0.990 261 E CA 0.482 56.898 56.400 0.026 0.000 0.821 261 E CB -0.379 29.339 29.700 0.030 0.000 0.750 261 E HN 0.649 nan 8.360 nan 0.000 0.477 262 L N 0.844 122.084 121.223 0.028 0.000 2.261 262 L HA -0.165 4.177 4.340 0.004 0.000 0.216 262 L C 1.221 178.124 176.870 0.054 0.000 1.114 262 L CA 0.769 55.633 54.840 0.039 0.000 0.777 262 L CB -0.262 41.800 42.059 0.005 0.000 0.910 262 L HN 0.211 nan 8.230 nan 0.000 0.440 263 N N -0.307 118.409 118.700 0.026 0.000 2.422 263 N HA -0.026 4.716 4.740 0.004 0.000 0.181 263 N C 0.410 175.984 175.510 0.106 0.000 1.080 263 N CA 0.320 53.392 53.050 0.038 0.000 0.893 263 N CB 0.089 38.563 38.487 -0.021 0.000 0.973 263 N HN 0.234 nan 8.380 nan 0.000 0.456 264 K N 1.422 121.879 120.400 0.095 0.000 2.437 264 K HA -0.001 4.321 4.320 0.004 0.000 0.277 264 K C -0.099 176.552 176.600 0.084 0.000 1.073 264 K CA 0.807 57.141 56.287 0.078 0.000 1.105 264 K CB 0.212 32.745 32.500 0.055 0.000 0.881 264 K HN -0.043 nan 8.250 nan 0.000 0.475 265 T N 0.914 115.504 114.554 0.059 0.000 2.830 265 T HA 0.074 4.426 4.350 0.004 0.000 0.322 265 T C -0.490 174.219 174.700 0.014 0.000 1.501 265 T CA -0.835 61.270 62.100 0.009 0.000 1.036 265 T CB 0.973 69.878 68.868 0.061 0.000 1.379 265 T HN 0.674 nan 8.240 nan 0.000 0.493 266 D N 1.471 121.862 120.400 -0.015 0.000 2.349 266 D HA 0.101 4.743 4.640 0.004 0.000 0.214 266 D C 0.599 176.924 176.300 0.041 0.000 1.063 266 D CA 0.040 54.047 54.000 0.012 0.000 0.847 266 D CB 0.067 40.864 40.800 -0.004 0.000 0.933 266 D HN 0.260 nan 8.370 nan 0.000 0.513 267 V N 1.714 121.659 119.914 0.050 0.000 2.508 267 V HA 0.016 4.138 4.120 0.004 0.000 0.281 267 V C 1.124 177.315 176.094 0.160 0.000 1.041 267 V CA 0.150 62.518 62.300 0.113 0.000 1.016 267 V CB 1.386 33.289 31.823 0.133 0.000 0.984 267 V HN 0.110 nan 8.190 nan 0.000 0.478 268 Q N 3.427 123.337 119.800 0.185 0.000 2.619 268 Q HA 0.249 4.591 4.340 0.004 0.000 0.195 268 Q C 0.405 176.536 176.000 0.219 0.000 0.910 268 Q CA -0.106 55.811 55.803 0.191 0.000 0.862 268 Q CB 0.374 29.206 28.738 0.157 0.000 1.123 268 Q HN 0.600 nan 8.270 nan 0.000 0.636 269 F N 2.551 122.545 119.950 0.074 0.000 2.484 269 F HA 0.185 4.714 4.527 0.004 0.000 0.360 269 F C -0.822 175.058 175.800 0.134 0.000 1.101 269 F CA -0.648 57.361 58.000 0.015 0.000 1.251 269 F CB 0.308 39.319 39.000 0.018 0.000 1.132 269 F HN 0.055 nan 8.300 nan 0.000 0.570 270 Y N 2.832 122.724 120.300 -0.679 0.000 2.553 270 Y HA 0.481 5.033 4.550 0.003 0.000 0.347 270 Y C 0.375 175.844 175.900 -0.718 0.000 1.019 270 Y CA -1.120 56.696 58.100 -0.472 0.000 1.032 270 Y CB 0.798 39.149 38.460 -0.182 0.000 1.284 270 Y HN 0.484 nan 8.280 nan 0.000 0.466 271 E N 1.053 121.271 120.200 0.030 0.000 2.170 271 E HA -0.020 4.332 4.350 0.004 0.000 0.191 271 E C 0.324 177.170 176.600 0.411 0.000 0.981 271 E CA 0.495 57.068 56.400 0.287 0.000 0.830 271 E CB 0.401 30.577 29.700 0.794 0.000 0.775 271 E HN 0.482 nan 8.360 nan 0.000 0.470 272 V N 2.440 122.592 119.914 0.398 0.000 2.673 272 V HA -0.079 4.043 4.120 0.004 0.000 0.303 272 V C -0.077 176.139 176.094 0.203 0.000 1.046 272 V CA 0.321 62.753 62.300 0.220 0.000 1.126 272 V CB 0.442 32.144 31.823 -0.202 0.000 0.934 272 V HN 0.055 nan 8.190 nan 0.000 0.487 273 E N 4.639 124.947 120.200 0.180 0.000 2.204 273 E HA 0.613 4.966 4.350 0.004 0.000 0.276 273 E C 0.855 177.534 176.600 0.133 0.000 0.974 273 E CA 0.076 56.586 56.400 0.182 0.000 0.815 273 E CB 1.568 31.457 29.700 0.314 0.000 1.119 273 E HN 1.037 nan 8.360 nan 0.000 0.393 274 G N 2.249 111.098 108.800 0.081 0.000 2.213 274 G HA2 -0.246 3.716 3.960 0.004 0.000 0.236 274 G HA3 -0.246 3.716 3.960 0.004 0.000 0.236 274 G C 0.233 175.133 174.900 -0.001 0.000 0.991 274 G CA 0.239 45.378 45.100 0.065 0.000 0.629 274 G HN 0.552 nan 8.290 nan 0.000 0.517 275 I N -2.128 118.424 120.570 -0.032 0.000 2.603 275 I HA 0.801 4.973 4.170 0.004 0.000 0.300 275 I C 0.568 176.603 176.117 -0.137 0.000 1.017 275 I CA -0.743 60.504 61.300 -0.088 0.000 1.098 275 I CB 2.036 39.975 38.000 -0.102 0.000 1.279 275 I HN 1.650 nan 8.210 nan 0.000 0.437 276 G N 2.639 111.320 108.800 -0.198 0.000 2.879 276 G HA2 -0.125 3.837 3.960 0.004 0.000 0.686 276 G HA3 -0.125 3.837 3.960 0.004 0.000 0.686 276 G C -1.583 173.086 174.900 -0.384 0.000 1.115 276 G CA -0.702 44.276 45.100 -0.202 0.000 0.770 276 G HN 0.855 nan 8.290 nan 0.000 0.601 277 Y N 0.173 120.389 120.300 -0.140 0.000 2.644 277 Y HA 0.510 5.062 4.550 0.003 0.000 0.338 277 Y C 0.743 176.544 175.900 -0.164 0.000 1.119 277 Y CA -0.290 57.690 58.100 -0.201 0.000 1.060 277 Y CB 1.865 39.972 38.460 -0.588 0.000 1.294 277 Y HN 0.592 nan 8.280 nan 0.000 0.472 278 D N 0.140 120.648 120.400 0.180 0.000 2.342 278 D HA 0.097 4.739 4.640 0.004 0.000 0.221 278 D C -0.519 175.863 176.300 0.137 0.000 1.101 278 D CA 0.244 54.358 54.000 0.191 0.000 0.837 278 D CB -0.426 40.563 40.800 0.316 0.000 0.938 278 D HN 0.296 nan 8.370 nan 0.000 0.508 279 F N -2.229 117.608 119.950 -0.188 0.000 2.654 279 F HA 0.606 5.135 4.527 0.004 0.000 0.308 279 F C -3.197 172.524 175.800 -0.132 0.000 1.108 279 F CA -2.598 55.202 58.000 -0.335 0.000 0.957 279 F CB 1.145 39.557 39.000 -0.980 0.000 1.309 279 F HN -0.387 nan 8.300 nan 0.000 0.446 280 P HA 0.371 nan 4.420 nan 0.000 0.291 280 P C -2.859 174.560 177.300 0.200 0.000 1.340 280 P CA -1.532 61.641 63.100 0.123 0.000 0.799 280 P CB 1.082 32.923 31.700 0.235 0.000 0.917 281 P HA 0.046 nan 4.420 nan 0.000 0.269 281 P C 1.243 178.702 177.300 0.265 0.000 1.215 281 P CA 0.254 63.505 63.100 0.251 0.000 0.780 281 P CB 0.193 31.992 31.700 0.166 0.000 0.898 282 T N 0.954 115.648 114.554 0.234 0.000 2.737 282 T HA -0.143 4.209 4.350 0.004 0.000 0.269 282 T C 1.512 176.297 174.700 0.140 0.000 1.040 282 T CA 2.036 64.233 62.100 0.161 0.000 1.142 282 T CB -0.729 68.216 68.868 0.127 0.000 0.861 282 T HN 0.423 nan 8.240 nan 0.000 0.456 283 V N -1.307 118.694 119.914 0.145 0.000 3.305 283 V HA 0.194 4.316 4.120 0.004 0.000 0.269 283 V C 0.795 176.992 176.094 0.171 0.000 1.157 283 V CA 0.186 62.549 62.300 0.105 0.000 1.157 283 V CB -1.316 30.542 31.823 0.059 0.000 0.772 283 V HN 0.287 nan 8.190 nan 0.000 0.498 284 F N 3.419 123.387 119.950 0.030 0.000 2.471 284 F HA 0.469 4.998 4.527 0.003 0.000 0.365 284 F C -0.009 175.820 175.800 0.049 0.000 1.095 284 F CA -1.802 56.223 58.000 0.041 0.000 1.174 284 F CB 0.180 39.204 39.000 0.039 0.000 1.105 284 F HN 0.156 nan 8.300 nan 0.000 0.535 285 D N 5.352 125.788 120.400 0.061 0.000 2.473 285 D HA 0.111 4.753 4.640 0.004 0.000 0.226 285 D C 0.585 176.771 176.300 -0.190 0.000 1.089 285 D CA -0.384 53.549 54.000 -0.112 0.000 0.883 285 D CB 0.596 41.370 40.800 -0.044 0.000 1.029 285 D HN 0.621 nan 8.370 nan 0.000 0.517 286 D N 1.119 121.216 120.400 -0.505 0.000 2.371 286 D HA -0.162 4.480 4.640 0.004 0.000 0.221 286 D C 1.503 177.815 176.300 0.020 0.000 0.986 286 D CA 0.804 54.641 54.000 -0.270 0.000 0.899 286 D CB -0.424 40.114 40.800 -0.437 0.000 0.902 286 D HN 0.376 nan 8.370 nan 0.000 0.530 287 T N -1.731 112.834 114.554 0.018 0.000 3.035 287 T HA -0.076 4.276 4.350 0.004 0.000 0.268 287 T C 1.775 176.545 174.700 0.117 0.000 1.109 287 T CA 0.904 63.056 62.100 0.087 0.000 1.119 287 T CB -0.539 68.403 68.868 0.124 0.000 0.900 287 T HN 0.172 nan 8.240 nan 0.000 0.503 288 V N -1.056 118.922 119.914 0.106 0.000 3.647 288 V HA 0.467 4.589 4.120 0.004 0.000 0.279 288 V C 0.510 176.620 176.094 0.028 0.000 1.314 288 V CA -0.665 61.690 62.300 0.091 0.000 1.125 288 V CB -0.563 31.300 31.823 0.067 0.000 0.907 288 V HN 0.280 nan 8.190 nan 0.000 0.434 289 V N 1.981 121.911 119.914 0.027 0.000 2.370 289 V HA 0.382 4.504 4.120 0.004 0.000 0.279 289 V C 0.772 176.819 176.094 -0.078 0.000 1.029 289 V CA -0.224 62.015 62.300 -0.102 0.000 0.870 289 V CB 1.267 32.987 31.823 -0.173 0.000 0.984 289 V HN 0.339 nan 8.190 nan 0.000 0.451 290 D N 2.570 122.892 120.400 -0.130 0.000 2.183 290 D HA 0.055 4.697 4.640 0.004 0.000 0.205 290 D C 0.370 176.638 176.300 -0.054 0.000 0.962 290 D CA 1.308 55.270 54.000 -0.063 0.000 0.849 290 D CB 1.173 41.937 40.800 -0.061 0.000 0.978 290 D HN 0.361 nan 8.370 nan 0.000 0.488 291 V N -0.407 119.402 119.914 -0.175 0.000 3.077 291 V HA 0.409 4.531 4.120 0.004 0.000 0.299 291 V C -2.033 173.906 176.094 -0.260 0.000 1.276 291 V CA -0.862 61.388 62.300 -0.083 0.000 0.993 291 V CB 2.204 34.025 31.823 -0.004 0.000 1.076 291 V HN -0.013 nan 8.190 nan 0.000 0.434 292 W N 2.545 123.840 121.300 -0.008 0.000 2.689 292 W HA 0.774 5.436 4.660 0.004 0.000 0.340 292 W C -0.088 176.432 176.519 0.002 0.000 1.060 292 W CA -0.409 56.918 57.345 -0.029 0.000 1.218 292 W CB 2.483 31.932 29.460 -0.018 0.000 1.410 292 W HN 0.518 nan 8.180 nan 0.000 0.528 293 T N 3.883 118.572 114.554 0.225 0.000 2.824 293 T HA 0.337 4.689 4.350 0.004 0.000 0.282 293 T C -0.364 174.349 174.700 0.021 0.000 0.993 293 T CA -0.972 61.219 62.100 0.152 0.000 0.967 293 T CB 0.962 69.945 68.868 0.193 0.000 0.960 293 T HN -0.020 nan 8.240 nan 0.000 0.441 294 K N 3.393 123.711 120.400 -0.138 0.000 2.143 294 K HA 0.591 4.913 4.320 0.004 0.000 0.272 294 K C 0.037 176.373 176.600 -0.440 0.000 1.001 294 K CA -0.495 55.502 56.287 -0.483 0.000 0.915 294 K CB 1.309 33.209 32.500 -1.001 0.000 1.047 294 K HN 0.685 nan 8.250 nan 0.000 0.458 295 I N -2.242 118.051 120.570 -0.462 0.000 2.828 295 I HA 0.659 4.831 4.170 0.004 0.000 0.302 295 I C 0.177 176.179 176.117 -0.192 0.000 1.101 295 I CA -1.137 59.994 61.300 -0.282 0.000 1.031 295 I CB 2.342 40.174 38.000 -0.279 0.000 1.231 295 I HN 0.462 nan 8.210 nan 0.000 0.427 296 G N 1.858 110.610 108.800 -0.080 0.000 2.552 296 G HA2 0.270 4.232 3.960 0.004 0.000 0.324 296 G HA3 0.270 4.232 3.960 0.004 0.000 0.324 296 G C -0.074 174.684 174.900 -0.237 0.000 1.217 296 G CA -0.368 44.707 45.100 -0.042 0.000 0.989 296 G HN 0.728 nan 8.290 nan 0.000 0.490 297 D N 0.039 120.326 120.400 -0.187 0.000 2.158 297 D HA -0.181 4.461 4.640 0.004 0.000 0.197 297 D C 2.776 178.688 176.300 -0.646 0.000 0.995 297 D CA 1.914 55.662 54.000 -0.420 0.000 0.846 297 D CB -0.065 40.724 40.800 -0.018 0.000 0.941 297 D HN 0.388 nan 8.370 nan 0.000 0.456 298 S N 0.059 115.579 115.700 -0.301 0.000 2.474 298 S HA -0.105 4.367 4.470 0.004 0.000 0.235 298 S C 1.321 175.752 174.600 -0.281 0.000 0.997 298 S CA 0.678 58.756 58.200 -0.204 0.000 0.949 298 S CB 0.066 63.323 63.200 0.096 0.000 0.766 298 S HN 0.065 nan 8.310 nan 0.000 0.517 299 D N 0.758 120.912 120.400 -0.410 0.000 2.277 299 D HA 0.110 4.752 4.640 0.004 0.000 0.208 299 D C 1.614 177.617 176.300 -0.495 0.000 0.962 299 D CA 0.566 54.198 54.000 -0.613 0.000 0.865 299 D CB -0.141 40.175 40.800 -0.807 0.000 0.939 299 D HN 0.479 nan 8.370 nan 0.000 0.510 300 C N -0.059 118.871 119.300 -0.616 0.000 2.684 300 C HA 0.053 4.515 4.460 0.004 0.000 0.283 300 C C 2.438 177.013 174.990 -0.693 0.000 1.346 300 C CA -0.248 58.328 59.018 -0.736 0.000 1.707 300 C CB -1.126 25.939 27.740 -1.125 0.000 2.137 300 C HN 0.150 nan 8.230 nan 0.000 0.544 301 F N 1.733 121.378 119.950 -0.509 0.000 2.146 301 F HA 0.028 4.557 4.527 0.003 0.000 0.298 301 F C -0.312 175.316 175.800 -0.287 0.000 1.096 301 F CA 1.041 58.714 58.000 -0.545 0.000 1.275 301 F CB -2.612 36.151 39.000 -0.394 0.000 1.008 301 F HN 0.188 nan 8.300 nan 0.000 0.480 302 P HA -0.181 nan 4.420 nan 0.000 0.217 302 P C 1.899 179.201 177.300 0.004 0.000 1.150 302 P CA 1.320 64.450 63.100 0.051 0.000 0.832 302 P CB -0.085 31.654 31.700 0.064 0.000 0.787 303 M N -0.522 119.042 119.600 -0.060 0.000 2.175 303 M HA -0.064 4.418 4.480 0.004 0.000 0.264 303 M C 1.914 178.165 176.300 -0.081 0.000 1.063 303 M CA 1.734 57.005 55.300 -0.049 0.000 1.119 303 M CB -1.280 31.297 32.600 -0.038 0.000 1.377 303 M HN -0.265 nan 8.290 nan 0.000 0.415 304 S N 0.409 116.000 115.700 -0.181 0.000 2.359 304 S HA -0.129 4.343 4.470 0.004 0.000 0.224 304 S C 1.950 176.554 174.600 0.006 0.000 1.035 304 S CA 1.155 59.237 58.200 -0.196 0.000 1.018 304 S CB -0.406 62.437 63.200 -0.596 0.000 0.876 304 S HN 0.464 nan 8.310 nan 0.000 0.448 305 R N 1.193 121.743 120.500 0.083 0.000 2.120 305 R HA 0.085 4.427 4.340 0.004 0.000 0.234 305 R C 2.319 178.671 176.300 0.088 0.000 1.123 305 R CA 0.849 57.050 56.100 0.168 0.000 0.975 305 R CB -0.446 29.980 30.300 0.210 0.000 0.866 305 R HN 0.455 nan 8.270 nan 0.000 0.446 306 R N 0.341 120.870 120.500 0.048 0.000 2.075 306 R HA -0.012 4.330 4.340 0.004 0.000 0.232 306 R C 2.469 178.781 176.300 0.020 0.000 1.126 306 R CA 0.941 57.059 56.100 0.030 0.000 0.963 306 R CB -0.406 29.904 30.300 0.017 0.000 0.858 306 R HN 0.148 nan 8.270 nan 0.000 0.435 307 L N 0.850 122.077 121.223 0.006 0.000 2.046 307 L HA -0.209 4.133 4.340 0.004 0.000 0.208 307 L C 1.857 178.734 176.870 0.010 0.000 1.077 307 L CA 1.567 56.407 54.840 -0.001 0.000 0.747 307 L CB -0.535 41.508 42.059 -0.027 0.000 0.896 307 L HN 0.304 nan 8.230 nan 0.000 0.432 308 N N -0.232 118.483 118.700 0.024 0.000 2.043 308 N HA -0.195 4.547 4.740 0.004 0.000 0.193 308 N C 1.771 177.302 175.510 0.034 0.000 1.037 308 N CA 1.245 54.314 53.050 0.032 0.000 0.851 308 N CB -0.213 38.313 38.487 0.066 0.000 1.027 308 N HN 0.330 nan 8.380 nan 0.000 0.422 309 A N 0.629 123.473 122.820 0.039 0.000 2.081 309 A HA 0.028 4.350 4.320 0.004 0.000 0.214 309 A C 1.642 179.242 177.584 0.027 0.000 1.158 309 A CA 0.758 52.816 52.037 0.034 0.000 0.724 309 A CB 0.122 19.146 19.000 0.040 0.000 0.826 309 A HN 0.235 nan 8.150 nan 0.000 0.463 310 E N -0.922 119.292 120.200 0.024 0.000 2.447 310 E HA 0.041 4.393 4.350 0.004 0.000 0.204 310 E C 0.678 177.288 176.600 0.017 0.000 0.977 310 E CA 0.218 56.628 56.400 0.017 0.000 0.950 310 E CB 0.354 30.061 29.700 0.011 0.000 0.975 310 E HN 0.443 nan 8.360 nan 0.000 0.496 311 E N -0.570 119.644 120.200 0.023 0.000 2.541 311 E HA 0.113 4.465 4.350 0.004 0.000 0.219 311 E C 0.985 177.614 176.600 0.048 0.000 0.922 311 E CA 0.515 56.935 56.400 0.032 0.000 1.095 311 E CB 1.492 31.212 29.700 0.034 0.000 1.112 311 E HN 0.255 nan 8.360 nan 0.000 0.516 312 G N 2.185 111.011 108.800 0.045 0.000 2.153 312 G HA2 -0.286 3.676 3.960 0.004 0.000 0.252 312 G HA3 -0.286 3.676 3.960 0.004 0.000 0.252 312 G C 0.166 175.115 174.900 0.080 0.000 0.994 312 G CA 0.404 45.538 45.100 0.056 0.000 0.698 312 G HN 0.184 nan 8.290 nan 0.000 0.521 313 L N 0.527 121.790 121.223 0.067 0.000 2.261 313 L HA 0.435 4.777 4.340 0.004 0.000 0.289 313 L C 1.154 177.939 176.870 -0.142 0.000 1.059 313 L CA -0.680 54.203 54.840 0.071 0.000 0.816 313 L CB 1.202 43.325 42.059 0.106 0.000 1.191 313 L HN 0.029 nan 8.230 nan 0.000 0.431 314 L N 4.448 125.542 121.223 -0.216 0.000 2.583 314 L HA 0.151 4.493 4.340 0.004 0.000 0.239 314 L C 0.426 176.952 176.870 -0.574 0.000 1.347 314 L CA -0.457 54.237 54.840 -0.243 0.000 1.246 314 L CB -0.530 41.506 42.059 -0.038 0.000 1.496 314 L HN 0.748 nan 8.230 nan 0.000 0.413 315 C N -1.947 116.971 119.300 -0.637 0.000 2.335 315 C HA 0.888 5.350 4.460 0.004 0.000 0.363 315 C C 1.185 176.147 174.990 -0.047 0.000 1.198 315 C CA -0.687 57.985 59.018 -0.577 0.000 2.279 315 C CB 0.643 28.043 27.740 -0.568 0.000 2.334 315 C HN 0.530 nan 8.230 nan 0.000 0.559 316 G N 0.202 109.035 108.800 0.056 0.000 2.543 316 G HA2 0.490 4.452 3.960 0.004 0.000 0.267 316 G HA3 0.490 4.452 3.960 0.004 0.000 0.267 316 G C 0.916 175.667 174.900 -0.249 0.000 1.406 316 G CA -0.006 45.221 45.100 0.211 0.000 1.048 316 G HN 1.279 nan 8.290 nan 0.000 0.548 317 G N -0.279 108.180 108.800 -0.568 0.000 2.414 317 G HA2 -0.159 3.803 3.960 0.004 0.000 0.215 317 G HA3 -0.159 3.803 3.960 0.004 0.000 0.215 317 G C 2.174 176.789 174.900 -0.474 0.000 1.188 317 G CA 2.064 46.778 45.100 -0.643 0.000 0.783 317 G HN 0.993 nan 8.290 nan 0.000 0.537 318 S N 0.548 116.080 115.700 -0.280 0.000 2.419 318 S HA -0.066 4.406 4.470 0.004 0.000 0.233 318 S C 2.386 176.878 174.600 -0.179 0.000 1.016 318 S CA 1.675 59.749 58.200 -0.209 0.000 0.974 318 S CB -0.345 62.796 63.200 -0.099 0.000 0.786 318 S HN 0.207 nan 8.310 nan 0.000 0.492 319 S N 1.892 117.503 115.700 -0.149 0.000 2.370 319 S HA 0.015 4.487 4.470 0.004 0.000 0.226 319 S C 2.115 176.626 174.600 -0.148 0.000 1.033 319 S CA 1.229 59.365 58.200 -0.107 0.000 1.011 319 S CB -1.149 62.001 63.200 -0.085 0.000 0.852 319 S HN 0.782 nan 8.310 nan 0.000 0.457 320 G N 1.070 109.724 108.800 -0.243 0.000 2.402 320 G HA2 -0.016 3.946 3.960 0.004 0.000 0.216 320 G HA3 -0.016 3.946 3.960 0.004 0.000 0.216 320 G C 1.433 176.212 174.900 -0.203 0.000 1.162 320 G CA 0.866 45.822 45.100 -0.240 0.000 0.777 320 G HN 0.559 nan 8.290 nan 0.000 0.539 321 G N 1.104 109.740 108.800 -0.273 0.000 2.418 321 G HA2 0.052 4.014 3.960 0.004 0.000 0.217 321 G HA3 0.052 4.014 3.960 0.004 0.000 0.217 321 G C 2.047 176.880 174.900 -0.112 0.000 1.158 321 G CA 1.514 46.476 45.100 -0.231 0.000 0.771 321 G HN 0.619 nan 8.290 nan 0.000 0.545 322 A N 0.259 123.013 122.820 -0.110 0.000 1.902 322 A HA 0.006 4.328 4.320 0.004 0.000 0.217 322 A C 2.318 179.879 177.584 -0.038 0.000 1.181 322 A CA 2.223 54.217 52.037 -0.072 0.000 0.623 322 A CB -0.355 18.602 19.000 -0.070 0.000 0.818 322 A HN 0.393 nan 8.150 nan 0.000 0.443 323 M N -1.015 118.562 119.600 -0.039 0.000 2.132 323 M HA -0.114 4.368 4.480 0.004 0.000 0.263 323 M C 1.873 178.166 176.300 -0.012 0.000 1.065 323 M CA 2.345 57.629 55.300 -0.026 0.000 1.122 323 M CB -0.764 31.815 32.600 -0.035 0.000 1.365 323 M HN 0.644 nan 8.290 nan 0.000 0.411 324 H N -0.354 118.664 119.070 -0.087 0.000 2.319 324 H HA -0.049 4.509 4.556 0.003 0.000 0.299 324 H C 1.812 177.116 175.328 -0.039 0.000 1.092 324 H CA 2.515 58.519 56.048 -0.074 0.000 1.302 324 H CB -0.139 29.561 29.762 -0.104 0.000 1.373 324 H HN 0.450 nan 8.280 nan 0.000 0.497 325 A N 0.706 123.600 122.820 0.122 0.000 1.902 325 A HA -0.063 4.259 4.320 0.004 0.000 0.217 325 A C 2.583 180.233 177.584 0.109 0.000 1.181 325 A CA 1.559 53.674 52.037 0.130 0.000 0.623 325 A CB -1.289 17.766 19.000 0.091 0.000 0.818 325 A HN 0.631 nan 8.150 nan 0.000 0.443 326 A N -0.293 122.543 122.820 0.027 0.000 1.933 326 A HA -0.036 4.286 4.320 0.004 0.000 0.218 326 A C 2.153 179.736 177.584 -0.002 0.000 1.175 326 A CA 1.466 53.512 52.037 0.014 0.000 0.628 326 A CB -0.575 18.415 19.000 -0.017 0.000 0.814 326 A HN 0.474 nan 8.150 nan 0.000 0.444 327 L N -0.772 120.416 121.223 -0.058 0.000 2.083 327 L HA -0.205 4.137 4.340 0.004 0.000 0.209 327 L C 2.677 179.485 176.870 -0.103 0.000 1.083 327 L CA 1.833 56.616 54.840 -0.095 0.000 0.752 327 L CB -0.430 41.540 42.059 -0.149 0.000 0.899 327 L HN 0.650 nan 8.230 nan 0.000 0.433 328 E N -0.508 119.617 120.200 -0.125 0.000 2.047 328 E HA -0.239 4.113 4.350 0.004 0.000 0.191 328 E C 2.127 178.619 176.600 -0.179 0.000 0.987 328 E CA 1.190 57.490 56.400 -0.165 0.000 0.799 328 E CB -0.028 29.565 29.700 -0.179 0.000 0.752 328 E HN 0.558 nan 8.360 nan 0.000 0.449 329 H N -0.610 118.422 119.070 -0.063 0.000 2.428 329 H HA 0.038 4.596 4.556 0.003 0.000 0.296 329 H C 1.923 177.223 175.328 -0.047 0.000 1.062 329 H CA 1.050 57.069 56.048 -0.049 0.000 1.350 329 H CB 0.142 29.874 29.762 -0.051 0.000 1.403 329 H HN 0.314 nan 8.280 nan 0.000 0.533 330 A N 1.205 124.054 122.820 0.048 0.000 2.119 330 A HA -0.108 4.214 4.320 0.004 0.000 0.217 330 A C 2.352 179.927 177.584 -0.016 0.000 1.153 330 A CA 0.496 52.538 52.037 0.009 0.000 0.692 330 A CB -0.360 18.632 19.000 -0.013 0.000 0.799 330 A HN 0.268 nan 8.150 nan 0.000 0.458 331 R N -0.061 120.417 120.500 -0.036 0.000 2.159 331 R HA -0.117 4.225 4.340 0.004 0.000 0.237 331 R C 1.698 177.979 176.300 -0.032 0.000 1.131 331 R CA 1.476 57.549 56.100 -0.044 0.000 0.982 331 R CB -0.188 30.073 30.300 -0.065 0.000 0.868 331 R HN 0.503 nan 8.270 nan 0.000 0.453 332 K N 0.094 120.480 120.400 -0.023 0.000 2.362 332 K HA -0.026 4.297 4.320 0.004 0.000 0.200 332 K C 0.515 177.112 176.600 -0.004 0.000 1.046 332 K CA 0.598 56.878 56.287 -0.010 0.000 0.952 332 K CB 0.072 32.577 32.500 0.009 0.000 0.753 332 K HN 0.122 nan 8.250 nan 0.000 0.466 333 L N 1.013 122.234 121.223 -0.004 0.000 2.375 333 L HA 0.266 4.609 4.340 0.004 0.000 0.268 333 L C 0.303 177.169 176.870 -0.008 0.000 1.058 333 L CA -0.926 53.913 54.840 -0.002 0.000 0.803 333 L CB 0.951 43.012 42.059 0.003 0.000 1.212 333 L HN -0.109 nan 8.230 nan 0.000 0.451 334 K N 0.735 121.132 120.400 -0.005 0.000 2.258 334 K HA 0.339 4.661 4.320 0.004 0.000 0.236 334 K C -0.736 175.860 176.600 -0.007 0.000 1.008 334 K CA -1.072 55.211 56.287 -0.007 0.000 0.869 334 K CB 1.290 33.786 32.500 -0.006 0.000 1.171 334 K HN 0.351 nan 8.250 nan 0.000 0.447 335 K N 0.221 120.615 120.400 -0.009 0.000 2.530 335 K HA -0.053 4.269 4.320 0.004 0.000 0.280 335 K C 0.727 177.327 176.600 -0.001 0.000 1.004 335 K CA 1.691 57.973 56.287 -0.008 0.000 1.071 335 K CB -0.235 32.259 32.500 -0.009 0.000 0.876 335 K HN 0.768 nan 8.250 nan 0.000 0.487 336 G N 2.477 111.280 108.800 0.005 0.000 2.258 336 G HA2 -0.273 3.689 3.960 0.004 0.000 0.233 336 G HA3 -0.273 3.689 3.960 0.004 0.000 0.233 336 G C -0.021 174.892 174.900 0.023 0.000 1.006 336 G CA 0.078 45.186 45.100 0.013 0.000 0.620 336 G HN 0.644 nan 8.290 nan 0.000 0.511 337 Q N 0.068 119.880 119.800 0.019 0.000 2.382 337 Q HA 0.685 5.027 4.340 0.004 0.000 0.229 337 Q C 0.208 176.238 176.000 0.051 0.000 1.006 337 Q CA -0.074 55.745 55.803 0.027 0.000 0.916 337 Q CB 0.715 29.462 28.738 0.015 0.000 1.235 337 Q HN 0.423 nan 8.270 nan 0.000 0.512 338 R N 0.029 120.570 120.500 0.069 0.000 2.575 338 R HA 0.450 4.792 4.340 0.004 0.000 0.293 338 R C -1.511 174.853 176.300 0.106 0.000 0.983 338 R CA -0.480 55.705 56.100 0.141 0.000 0.887 338 R CB 1.690 32.100 30.300 0.183 0.000 1.184 338 R HN 0.574 nan 8.270 nan 0.000 0.445 339 C N 3.850 123.217 119.300 0.112 0.000 2.345 339 C HA 0.661 5.123 4.460 0.004 0.000 0.323 339 C C -0.359 174.701 174.990 0.118 0.000 1.276 339 C CA -0.358 58.702 59.018 0.070 0.000 1.543 339 C CB 0.784 28.536 27.740 0.021 0.000 2.211 339 C HN 0.619 nan 8.230 nan 0.000 0.493 340 V N 6.648 126.613 119.914 0.085 0.000 2.483 340 V HA 0.588 4.710 4.120 0.004 0.000 0.295 340 V C -0.251 175.863 176.094 0.034 0.000 1.035 340 V CA -0.329 62.026 62.300 0.092 0.000 0.896 340 V CB 1.794 33.651 31.823 0.055 0.000 0.986 340 V HN 0.741 nan 8.190 nan 0.000 0.447 341 V N 5.295 125.234 119.914 0.042 0.000 2.487 341 V HA 0.471 4.594 4.120 0.004 0.000 0.298 341 V C -0.220 175.889 176.094 0.025 0.000 1.028 341 V CA -0.721 61.586 62.300 0.012 0.000 0.860 341 V CB 1.790 33.619 31.823 0.010 0.000 0.991 341 V HN 0.574 nan 8.190 nan 0.000 0.427 342 I N 5.617 126.187 120.570 -0.000 0.000 2.471 342 I HA 0.265 4.437 4.170 0.004 0.000 0.286 342 I C -0.010 176.131 176.117 0.040 0.000 1.079 342 I CA -0.011 61.297 61.300 0.014 0.000 1.398 342 I CB 0.831 38.815 38.000 -0.027 0.000 1.403 342 I HN 0.449 nan 8.210 nan 0.000 0.530 343 L N 8.852 130.139 121.223 0.107 0.000 2.313 343 L HA 0.280 4.622 4.340 0.004 0.000 0.273 343 L C -1.730 175.276 176.870 0.226 0.000 1.028 343 L CA -1.332 53.606 54.840 0.164 0.000 0.871 343 L CB 1.333 43.558 42.059 0.277 0.000 1.242 343 L HN 0.298 nan 8.230 nan 0.000 0.434 344 P HA -0.063 nan 4.420 nan 0.000 0.218 344 P C -0.349 177.078 177.300 0.211 0.000 1.152 344 P CA 0.958 64.145 63.100 0.144 0.000 0.826 344 P CB 0.242 31.992 31.700 0.084 0.000 0.790 345 D N -2.374 118.165 120.400 0.233 0.000 2.664 345 D HA 0.440 5.082 4.640 0.004 0.000 0.292 345 D C -0.274 176.172 176.300 0.244 0.000 1.214 345 D CA -1.006 53.155 54.000 0.269 0.000 0.932 345 D CB 0.533 41.475 40.800 0.237 0.000 1.420 345 D HN -0.047 nan 8.370 nan 0.000 0.471 346 G N -1.004 107.935 108.800 0.232 0.000 2.601 346 G HA2 0.492 4.454 3.960 0.004 0.000 0.317 346 G HA3 0.492 4.454 3.960 0.004 0.000 0.317 346 G C 1.201 176.212 174.900 0.184 0.000 1.246 346 G CA -0.601 44.572 45.100 0.120 0.000 1.012 346 G HN 0.669 nan 8.290 nan 0.000 0.494 347 I N -1.713 118.914 120.570 0.095 0.000 2.614 347 I HA -0.019 4.153 4.170 0.004 0.000 0.258 347 I C 2.366 178.476 176.117 -0.013 0.000 1.189 347 I CA 0.908 62.258 61.300 0.084 0.000 1.462 347 I CB -0.158 37.812 38.000 -0.050 0.000 1.092 347 I HN 0.517 nan 8.210 nan 0.000 0.442 348 R N 1.836 122.317 120.500 -0.032 0.000 2.117 348 R HA -0.197 4.145 4.340 0.004 0.000 0.243 348 R C 1.738 177.909 176.300 -0.215 0.000 1.143 348 R CA 2.093 58.136 56.100 -0.095 0.000 0.968 348 R CB -0.339 29.930 30.300 -0.051 0.000 0.863 348 R HN 0.448 nan 8.270 nan 0.000 0.444 349 N N -0.413 118.062 118.700 -0.375 0.000 2.573 349 N HA -0.133 4.609 4.740 0.004 0.000 0.187 349 N C -0.162 174.749 175.510 -0.999 0.000 1.107 349 N CA 0.964 53.568 53.050 -0.743 0.000 0.918 349 N CB 0.180 38.041 38.487 -1.043 0.000 0.966 349 N HN 0.397 nan 8.380 nan 0.000 0.448 350 Y N -1.164 119.052 120.300 -0.140 0.000 2.738 350 Y HA 0.323 4.875 4.550 0.003 0.000 0.249 350 Y C 1.395 177.028 175.900 -0.444 0.000 1.153 350 Y CA -0.461 57.467 58.100 -0.287 0.000 1.165 350 Y CB 0.035 38.351 38.460 -0.241 0.000 1.235 350 Y HN -0.163 nan 8.280 nan 0.000 0.559 351 M N -0.083 119.368 119.600 -0.248 0.000 2.149 351 M HA -0.124 4.358 4.480 0.004 0.000 0.261 351 M C 1.686 177.843 176.300 -0.238 0.000 1.064 351 M CA 1.940 57.100 55.300 -0.233 0.000 1.102 351 M CB -1.365 31.142 32.600 -0.156 0.000 1.369 351 M HN 0.416 nan 8.290 nan 0.000 0.408 352 T N -3.327 111.090 114.554 -0.228 0.000 3.145 352 T HA 0.239 4.592 4.350 0.004 0.000 0.255 352 T C 1.021 175.491 174.700 -0.383 0.000 1.039 352 T CA -0.196 61.786 62.100 -0.197 0.000 0.928 352 T CB 0.648 69.459 68.868 -0.094 0.000 1.029 352 T HN 0.262 nan 8.240 nan 0.000 0.554 353 K N 0.473 120.472 120.400 -0.668 0.000 4.485 353 K HA 0.436 4.758 4.320 0.004 0.000 0.264 353 K C 1.178 176.953 176.600 -1.374 0.000 1.023 353 K CA -0.184 55.145 56.287 -1.596 0.000 1.902 353 K CB -0.263 31.495 32.500 -1.238 0.000 3.087 353 K HN 0.144 nan 8.250 nan 0.000 0.774 354 F N 1.172 120.350 119.950 -1.287 0.000 2.333 354 F HA -0.089 4.440 4.527 0.003 0.000 0.300 354 F C 1.447 177.137 175.800 -0.184 0.000 1.083 354 F CA 0.575 58.210 58.000 -0.609 0.000 1.395 354 F CB -0.842 37.773 39.000 -0.642 0.000 1.056 354 F HN -0.106 nan 8.300 nan 0.000 0.529 355 V N 0.012 119.366 119.914 -0.933 0.000 2.720 355 V HA -0.193 3.929 4.120 0.004 0.000 0.256 355 V C 1.516 177.491 176.094 -0.198 0.000 1.082 355 V CA 1.493 63.449 62.300 -0.574 0.000 1.101 355 V CB -0.999 30.484 31.823 -0.567 0.000 0.693 355 V HN 0.504 nan 8.190 nan 0.000 0.479 356 S N 0.028 115.649 115.700 -0.132 0.000 2.465 356 S HA 0.092 4.564 4.470 0.004 0.000 0.279 356 S C 0.905 175.596 174.600 0.152 0.000 1.201 356 S CA -0.693 57.524 58.200 0.028 0.000 1.053 356 S CB 0.763 64.004 63.200 0.068 0.000 0.953 356 S HN 0.375 nan 8.310 nan 0.000 0.488 357 D N 4.723 125.205 120.400 0.137 0.000 2.149 357 D HA -0.116 4.526 4.640 0.004 0.000 0.198 357 D C 1.471 177.887 176.300 0.193 0.000 0.990 357 D CA 1.541 55.644 54.000 0.171 0.000 0.839 357 D CB -0.324 40.556 40.800 0.134 0.000 0.948 357 D HN 0.697 nan 8.370 nan 0.000 0.460 358 N N -0.210 118.595 118.700 0.174 0.000 2.104 358 N HA -0.148 4.594 4.740 0.004 0.000 0.190 358 N C 1.486 177.102 175.510 0.177 0.000 1.024 358 N CA 0.896 54.039 53.050 0.154 0.000 0.853 358 N CB -0.472 38.094 38.487 0.131 0.000 1.008 358 N HN 0.340 nan 8.380 nan 0.000 0.424 359 W N 1.138 122.459 121.300 0.034 0.000 2.358 359 W HA -0.077 4.586 4.660 0.004 0.000 0.303 359 W C 1.858 178.411 176.519 0.057 0.000 1.208 359 W CA 1.153 58.516 57.345 0.030 0.000 1.274 359 W CB -0.006 29.468 29.460 0.022 0.000 1.138 359 W HN -0.038 nan 8.180 nan 0.000 0.515 360 M N 0.392 120.281 119.600 0.481 0.000 2.086 360 M HA -0.198 4.284 4.480 0.004 0.000 0.261 360 M C 1.804 178.167 176.300 0.105 0.000 1.067 360 M CA 1.907 57.460 55.300 0.421 0.000 1.116 360 M CB -1.586 31.280 32.600 0.444 0.000 1.348 360 M HN 0.150 nan 8.290 nan 0.000 0.407 361 E N 0.408 120.658 120.200 0.083 0.000 2.106 361 E HA -0.103 4.249 4.350 0.004 0.000 0.192 361 E C 2.072 178.605 176.600 -0.111 0.000 0.984 361 E CA 1.177 57.584 56.400 0.012 0.000 0.806 361 E CB -0.192 29.544 29.700 0.061 0.000 0.750 361 E HN 0.510 nan 8.360 nan 0.000 0.458 362 A N 1.174 123.900 122.820 -0.157 0.000 2.024 362 A HA -0.167 4.155 4.320 0.004 0.000 0.220 362 A C 1.872 179.233 177.584 -0.372 0.000 1.164 362 A CA 1.312 53.203 52.037 -0.243 0.000 0.643 362 A CB -0.218 18.627 19.000 -0.259 0.000 0.806 362 A HN 0.057 nan 8.150 nan 0.000 0.451 363 R N -1.089 119.075 120.500 -0.561 0.000 2.509 363 R HA 0.154 4.496 4.340 0.004 0.000 0.300 363 R C -0.220 175.518 176.300 -0.936 0.000 0.985 363 R CA 0.087 55.675 56.100 -0.853 0.000 1.092 363 R CB 0.235 29.751 30.300 -1.307 0.000 1.237 363 R HN 0.478 nan 8.270 nan 0.000 0.546 364 N N 0.011 118.416 118.700 -0.492 0.000 2.741 364 N HA -0.200 4.542 4.740 0.004 0.000 0.250 364 N C -0.312 175.136 175.510 -0.104 0.000 1.115 364 N CA 0.936 53.837 53.050 -0.249 0.000 0.724 364 N CB -1.269 37.105 38.487 -0.189 0.000 1.090 364 N HN 0.199 nan 8.380 nan 0.000 0.558 365 F N 0.300 120.286 119.950 0.059 0.000 2.743 365 F HA 0.263 4.792 4.527 0.004 0.000 0.297 365 F C 1.373 177.242 175.800 0.115 0.000 1.131 365 F CA 0.422 58.491 58.000 0.116 0.000 1.426 365 F CB 0.280 39.408 39.000 0.214 0.000 1.116 365 F HN 0.007 nan 8.300 nan 0.000 0.583 366 K N 0.298 120.836 120.400 0.231 0.000 2.546 366 K HA 0.233 4.555 4.320 0.004 0.000 0.264 366 K C -1.011 175.659 176.600 0.116 0.000 0.937 366 K CA -0.592 55.801 56.287 0.177 0.000 0.833 366 K CB 1.797 34.417 32.500 0.200 0.000 1.378 366 K HN -0.290 nan 8.250 nan 0.000 0.432 367 E N 3.192 123.455 120.200 0.106 0.000 2.283 367 E HA 0.305 4.657 4.350 0.004 0.000 0.278 367 E C -2.369 174.310 176.600 0.132 0.000 1.027 367 E CA -2.147 54.312 56.400 0.099 0.000 0.843 367 E CB 1.119 30.871 29.700 0.087 0.000 1.062 367 E HN 0.427 nan 8.360 nan 0.000 0.401 368 P HA 0.107 nan 4.420 nan 0.000 0.271 368 P C -0.606 176.893 177.300 0.332 0.000 1.218 368 P CA -0.282 62.992 63.100 0.291 0.000 0.780 368 P CB 0.642 32.543 31.700 0.335 0.000 0.901 369 V N 2.978 123.041 119.914 0.247 0.000 2.444 369 V HA 0.238 4.361 4.120 0.004 0.000 0.294 369 V C 0.448 176.262 176.094 -0.466 0.000 1.022 369 V CA -0.615 61.660 62.300 -0.042 0.000 0.850 369 V CB 1.314 33.098 31.823 -0.065 0.000 0.992 369 V HN 0.461 nan 8.190 nan 0.000 0.426 370 N N 3.322 121.464 118.700 -0.929 0.000 2.819 370 N HA 0.033 4.775 4.740 0.004 0.000 0.284 370 N C 1.152 176.150 175.510 -0.854 0.000 1.196 370 N CA 0.246 52.358 53.050 -1.562 0.000 1.114 370 N CB 0.240 37.616 38.487 -1.851 0.000 1.437 370 N HN 0.784 nan 8.380 nan 0.000 0.518 371 E N 0.937 120.713 120.200 -0.707 0.000 2.070 371 E HA -0.225 4.128 4.350 0.004 0.000 0.197 371 E C 0.230 176.417 176.600 -0.688 0.000 1.004 371 E CA 1.495 57.512 56.400 -0.638 0.000 0.805 371 E CB 0.047 29.311 29.700 -0.728 0.000 0.744 371 E HN 0.723 nan 8.360 nan 0.000 0.451 372 H N -2.062 116.670 119.070 -0.564 0.000 2.549 372 H HA 0.290 4.848 4.556 0.003 0.000 0.279 372 H C 0.681 175.685 175.328 -0.541 0.000 1.018 372 H CA 0.195 55.917 56.048 -0.543 0.000 1.175 372 H CB 1.237 30.612 29.762 -0.646 0.000 1.485 372 H HN 0.323 nan 8.280 nan 0.000 0.543 373 G N 1.516 110.040 108.800 -0.460 0.000 2.249 373 G HA2 -0.324 3.638 3.960 0.004 0.000 0.273 373 G HA3 -0.324 3.638 3.960 0.004 0.000 0.273 373 G C -0.449 174.302 174.900 -0.248 0.000 1.036 373 G CA -0.186 44.729 45.100 -0.307 0.000 0.824 373 G HN 0.503 nan 8.290 nan 0.000 0.504 374 H N -0.113 118.755 119.070 -0.338 0.000 3.125 374 H HA -0.011 4.547 4.556 0.003 0.000 0.310 374 H C 1.864 176.908 175.328 -0.473 0.000 0.980 374 H CA 0.332 56.052 56.048 -0.546 0.000 1.422 374 H CB 0.140 29.158 29.762 -1.239 0.000 1.432 374 H HN 0.662 nan 8.280 nan 0.000 0.577 375 W N 4.866 126.132 121.300 -0.057 0.000 2.364 375 W HA -0.132 4.530 4.660 0.004 0.000 0.281 375 W C 1.088 177.693 176.519 0.142 0.000 1.219 375 W CA 0.620 58.001 57.345 0.061 0.000 1.220 375 W CB -0.756 28.791 29.460 0.146 0.000 1.127 375 W HN 0.685 nan 8.180 nan 0.000 0.556 376 W N -0.881 120.129 121.300 -0.483 0.000 3.197 376 W HA 0.098 4.760 4.660 0.003 0.000 0.274 376 W C 1.981 178.466 176.519 -0.056 0.000 1.297 376 W CA -0.509 56.536 57.345 -0.500 0.000 1.662 376 W CB -1.776 27.005 29.460 -1.133 0.000 1.106 376 W HN -0.061 nan 8.180 nan 0.000 0.663 377 W N 2.631 123.656 121.300 -0.458 0.000 2.335 377 W HA -0.195 4.467 4.660 0.003 0.000 0.311 377 W C 0.987 177.479 176.519 -0.043 0.000 1.213 377 W CA 2.317 59.464 57.345 -0.330 0.000 1.274 377 W CB -0.590 28.615 29.460 -0.425 0.000 1.148 377 W HN -0.176 nan 8.180 nan 0.000 0.498 378 S N 0.754 116.581 115.700 0.213 0.000 2.577 378 S HA 0.182 4.655 4.470 0.004 0.000 0.219 378 S C 0.638 175.300 174.600 0.102 0.000 0.962 378 S CA -0.303 57.988 58.200 0.152 0.000 0.921 378 S CB -0.202 63.109 63.200 0.184 0.000 0.789 378 S HN -0.005 nan 8.310 nan 0.000 0.497 379 L N 2.071 123.367 121.223 0.123 0.000 2.439 379 L HA 0.332 4.674 4.340 0.004 0.000 0.269 379 L C 0.772 177.648 176.870 0.011 0.000 1.179 379 L CA -0.703 54.202 54.840 0.109 0.000 0.828 379 L CB 0.134 42.309 42.059 0.192 0.000 1.106 379 L HN 0.144 nan 8.230 nan 0.000 0.467 380 A N 3.076 125.896 122.820 0.001 0.000 2.445 380 A HA 0.228 4.550 4.320 0.004 0.000 0.242 380 A C 1.221 178.742 177.584 -0.104 0.000 1.075 380 A CA -0.284 51.726 52.037 -0.045 0.000 0.777 380 A CB 0.122 19.106 19.000 -0.026 0.000 1.013 380 A HN 0.816 nan 8.150 nan 0.000 0.493 381 I N 1.577 122.071 120.570 -0.128 0.000 2.315 381 I HA -0.365 3.807 4.170 0.004 0.000 0.251 381 I C 2.752 178.776 176.117 -0.156 0.000 1.125 381 I CA 1.710 62.908 61.300 -0.170 0.000 1.392 381 I CB -0.383 37.528 38.000 -0.147 0.000 1.065 381 I HN 0.765 nan 8.210 nan 0.000 0.424 382 A N 0.489 123.248 122.820 -0.101 0.000 1.986 382 A HA -0.236 4.086 4.320 0.004 0.000 0.220 382 A C 2.159 179.702 177.584 -0.069 0.000 1.171 382 A CA 1.682 53.676 52.037 -0.072 0.000 0.640 382 A CB -0.506 18.469 19.000 -0.041 0.000 0.811 382 A HN 0.463 nan 8.150 nan 0.000 0.451 383 E N -0.045 120.106 120.200 -0.081 0.000 2.333 383 E HA -0.131 4.221 4.350 0.004 0.000 0.198 383 E C 1.746 178.286 176.600 -0.100 0.000 1.007 383 E CA 0.761 57.138 56.400 -0.038 0.000 0.845 383 E CB -0.325 29.386 29.700 0.019 0.000 0.766 383 E HN 0.728 nan 8.360 nan 0.000 0.507 384 L N 0.601 121.661 121.223 -0.272 0.000 2.291 384 L HA -0.077 4.265 4.340 0.004 0.000 0.214 384 L C 0.508 177.344 176.870 -0.057 0.000 1.120 384 L CA 0.513 55.185 54.840 -0.280 0.000 0.799 384 L CB -0.528 41.324 42.059 -0.344 0.000 0.925 384 L HN 0.079 nan 8.230 nan 0.000 0.446 385 E N 0.623 120.798 120.200 -0.042 0.000 2.297 385 E HA -0.223 4.129 4.350 0.004 0.000 0.228 385 E C -0.230 176.361 176.600 -0.016 0.000 1.213 385 E CA -0.026 56.369 56.400 -0.009 0.000 0.712 385 E CB -1.884 27.833 29.700 0.029 0.000 1.202 385 E HN 0.454 nan 8.360 nan 0.000 0.376 386 L N 1.327 122.523 121.223 -0.044 0.000 2.485 386 L HA 0.167 4.509 4.340 0.004 0.000 0.275 386 L C -0.829 176.024 176.870 -0.029 0.000 1.207 386 L CA -1.286 53.529 54.840 -0.041 0.000 0.855 386 L CB -0.373 41.647 42.059 -0.064 0.000 1.114 386 L HN 0.027 nan 8.230 nan 0.000 0.485 387 P HA 0.172 nan 4.420 nan 0.000 0.274 387 P C -0.742 176.542 177.300 -0.027 0.000 1.237 387 P CA -0.581 62.508 63.100 -0.018 0.000 0.793 387 P CB 0.831 32.525 31.700 -0.011 0.000 0.977 388 A N 3.384 126.189 122.820 -0.025 0.000 2.483 388 A HA 0.317 4.639 4.320 0.004 0.000 0.238 388 A C -1.993 175.568 177.584 -0.037 0.000 1.070 388 A CA -0.914 51.104 52.037 -0.031 0.000 0.770 388 A CB -1.504 17.480 19.000 -0.027 0.000 1.008 388 A HN 0.413 nan 8.150 nan 0.000 0.497 389 P HA 0.134 nan 4.420 nan 0.000 0.267 389 P C -1.760 175.499 177.300 -0.069 0.000 1.209 389 P CA -0.870 62.194 63.100 -0.060 0.000 0.763 389 P CB 0.325 31.986 31.700 -0.065 0.000 0.816 390 P HA -0.033 nan 4.420 nan 0.000 0.222 390 P C -0.116 177.099 177.300 -0.143 0.000 1.153 390 P CA 1.034 64.083 63.100 -0.085 0.000 0.798 390 P CB 0.546 32.209 31.700 -0.061 0.000 0.796 391 V N 1.621 121.408 119.914 -0.212 0.000 2.409 391 V HA 0.326 4.448 4.120 0.004 0.000 0.290 391 V C -0.101 175.907 176.094 -0.143 0.000 1.017 391 V CA -0.557 61.604 62.300 -0.232 0.000 0.841 391 V CB 2.058 33.601 31.823 -0.466 0.000 1.003 391 V HN -0.121 nan 8.190 nan 0.000 0.426 392 I N 5.723 126.236 120.570 -0.095 0.000 2.389 392 I HA 0.410 4.582 4.170 0.004 0.000 0.288 392 I C -0.185 175.900 176.117 -0.055 0.000 0.999 392 I CA -0.515 60.744 61.300 -0.069 0.000 1.129 392 I CB 1.754 39.721 38.000 -0.054 0.000 1.288 392 I HN 0.348 nan 8.210 nan 0.000 0.444 393 L N 6.693 127.887 121.223 -0.049 0.000 2.426 393 L HA 0.248 4.590 4.340 0.004 0.000 0.271 393 L C 0.452 177.304 176.870 -0.029 0.000 1.169 393 L CA -0.129 54.689 54.840 -0.035 0.000 0.836 393 L CB 0.318 42.358 42.059 -0.031 0.000 1.112 393 L HN 0.532 nan 8.230 nan 0.000 0.465 394 K N 1.321 121.707 120.400 -0.023 0.000 2.095 394 K HA 0.229 4.551 4.320 0.004 0.000 0.252 394 K C 0.961 177.551 176.600 -0.017 0.000 0.977 394 K CA -0.579 55.696 56.287 -0.019 0.000 0.900 394 K CB 1.585 34.075 32.500 -0.016 0.000 1.060 394 K HN 0.491 nan 8.250 nan 0.000 0.449 395 S N 1.478 117.169 115.700 -0.016 0.000 2.441 395 S HA -0.163 4.310 4.470 0.004 0.000 0.242 395 S C 1.000 175.594 174.600 -0.010 0.000 1.018 395 S CA 1.883 60.075 58.200 -0.013 0.000 0.988 395 S CB -0.267 62.926 63.200 -0.012 0.000 0.778 395 S HN 0.686 nan 8.310 nan 0.000 0.498 396 D N 0.519 120.913 120.400 -0.009 0.000 2.363 396 D HA 0.292 4.935 4.640 0.004 0.000 0.214 396 D C 0.404 176.701 176.300 -0.005 0.000 1.093 396 D CA -0.076 53.920 54.000 -0.006 0.000 0.837 396 D CB -0.285 40.512 40.800 -0.005 0.000 0.948 396 D HN 0.238 nan 8.370 nan 0.000 0.507 397 A N 1.115 123.931 122.820 -0.007 0.000 2.483 397 A HA 0.439 4.761 4.320 0.004 0.000 0.238 397 A C 0.906 178.488 177.584 -0.003 0.000 1.070 397 A CA 0.086 52.120 52.037 -0.005 0.000 0.770 397 A CB -0.000 18.995 19.000 -0.008 0.000 1.008 397 A HN 0.351 nan 8.150 nan 0.000 0.497 398 T N -0.411 114.142 114.554 -0.001 0.000 2.874 398 T HA 0.371 4.723 4.350 0.004 0.000 0.281 398 T C 1.250 175.950 174.700 0.001 0.000 0.994 398 T CA -0.189 61.911 62.100 0.000 0.000 1.015 398 T CB 0.944 69.813 68.868 0.002 0.000 1.028 398 T HN 0.467 nan 8.240 nan 0.000 0.523 399 V N 2.506 122.421 119.914 0.001 0.000 2.250 399 V HA -0.150 3.972 4.120 0.004 0.000 0.250 399 V C 2.926 179.022 176.094 0.004 0.000 1.060 399 V CA 2.626 64.927 62.300 0.002 0.000 1.030 399 V CB -1.606 30.219 31.823 0.002 0.000 0.643 399 V HN 1.139 nan 8.190 nan 0.000 0.445 400 G N -0.955 107.848 108.800 0.004 0.000 2.440 400 G HA2 -0.264 3.698 3.960 0.004 0.000 0.218 400 G HA3 -0.264 3.698 3.960 0.004 0.000 0.218 400 G C 1.457 176.361 174.900 0.008 0.000 1.154 400 G CA 1.037 46.140 45.100 0.005 0.000 0.767 400 G HN 0.598 nan 8.290 nan 0.000 0.552 401 E N 0.455 120.659 120.200 0.007 0.000 2.077 401 E HA 0.000 4.352 4.350 0.004 0.000 0.193 401 E C 2.946 179.554 176.600 0.013 0.000 0.989 401 E CA 0.757 57.163 56.400 0.010 0.000 0.800 401 E CB -0.199 29.505 29.700 0.007 0.000 0.746 401 E HN 0.404 nan 8.360 nan 0.000 0.452 402 A N 1.157 123.981 122.820 0.007 0.000 1.883 402 A HA -0.201 4.121 4.320 0.004 0.000 0.217 402 A C 2.192 179.784 177.584 0.013 0.000 1.186 402 A CA 1.276 53.317 52.037 0.006 0.000 0.624 402 A CB -0.645 18.355 19.000 -0.000 0.000 0.822 402 A HN 0.153 nan 8.150 nan 0.000 0.444 403 I N -0.346 120.231 120.570 0.012 0.000 2.252 403 I HA -0.258 3.914 4.170 0.004 0.000 0.245 403 I C 2.981 179.110 176.117 0.021 0.000 1.102 403 I CA 0.954 62.263 61.300 0.014 0.000 1.385 403 I CB -0.372 37.634 38.000 0.009 0.000 1.064 403 I HN 0.359 nan 8.210 nan 0.000 0.414 404 A N 1.051 123.884 122.820 0.022 0.000 1.908 404 A HA -0.192 4.130 4.320 0.004 0.000 0.218 404 A C 2.304 179.917 177.584 0.049 0.000 1.181 404 A CA 1.593 53.646 52.037 0.026 0.000 0.627 404 A CB -0.905 18.108 19.000 0.021 0.000 0.818 404 A HN 0.386 nan 8.150 nan 0.000 0.445 405 L N -1.308 119.956 121.223 0.069 0.000 2.056 405 L HA -0.189 4.153 4.340 0.004 0.000 0.207 405 L C 2.894 179.860 176.870 0.160 0.000 1.078 405 L CA 1.455 56.380 54.840 0.142 0.000 0.749 405 L CB -0.448 41.662 42.059 0.086 0.000 0.901 405 L HN 0.421 nan 8.230 nan 0.000 0.433 406 M N -0.507 119.140 119.600 0.078 0.000 2.117 406 M HA -0.243 4.239 4.480 0.004 0.000 0.262 406 M C 2.387 178.723 176.300 0.060 0.000 1.065 406 M CA 1.679 57.018 55.300 0.065 0.000 1.114 406 M CB -0.377 32.241 32.600 0.031 0.000 1.361 406 M HN 0.152 nan 8.290 nan 0.000 0.408 407 K N 0.885 121.309 120.400 0.040 0.000 2.002 407 K HA -0.218 4.105 4.320 0.004 0.000 0.209 407 K C 2.063 178.662 176.600 -0.000 0.000 1.048 407 K CA 1.618 57.915 56.287 0.017 0.000 0.930 407 K CB -0.072 32.433 32.500 0.008 0.000 0.714 407 K HN 0.133 nan 8.250 nan 0.000 0.438 408 K N -0.320 120.074 120.400 -0.010 0.000 2.032 408 K HA -0.162 4.160 4.320 0.004 0.000 0.209 408 K C 1.805 178.281 176.600 -0.206 0.000 1.048 408 K CA 1.567 57.785 56.287 -0.116 0.000 0.927 408 K CB -0.049 32.355 32.500 -0.160 0.000 0.712 408 K HN 0.378 nan 8.250 nan 0.000 0.441 409 H N -0.030 119.036 119.070 -0.007 0.000 2.539 409 H HA 0.145 4.703 4.556 0.004 0.000 0.267 409 H C -0.122 175.201 175.328 -0.008 0.000 0.982 409 H CA 0.311 56.354 56.048 -0.008 0.000 1.146 409 H CB 0.368 30.124 29.762 -0.009 0.000 1.382 409 H HN 0.153 nan 8.280 nan 0.000 0.577 410 R N 0.351 120.889 120.500 0.063 0.000 3.264 410 R HA -0.138 4.204 4.340 0.004 0.000 0.251 410 R C -0.525 175.800 176.300 0.041 0.000 0.971 410 R CA 0.551 56.672 56.100 0.035 0.000 0.658 410 R CB -2.007 28.301 30.300 0.013 0.000 1.095 410 R HN 0.172 nan 8.270 nan 0.000 0.443 411 V N -4.070 115.873 119.914 0.049 0.000 3.040 411 V HA 0.537 4.659 4.120 0.004 0.000 0.312 411 V C 0.374 176.479 176.094 0.018 0.000 1.115 411 V CA -0.829 61.489 62.300 0.029 0.000 0.998 411 V CB 2.482 34.322 31.823 0.027 0.000 1.042 411 V HN -0.017 nan 8.190 nan 0.000 0.433 412 D N 1.061 121.464 120.400 0.006 0.000 2.369 412 D HA 0.183 4.825 4.640 0.004 0.000 0.211 412 D C 0.426 176.723 176.300 -0.004 0.000 1.077 412 D CA 0.549 54.550 54.000 0.002 0.000 0.842 412 D CB 0.618 41.417 40.800 -0.001 0.000 0.947 412 D HN 0.830 nan 8.370 nan 0.000 0.509 413 Q N 0.097 119.891 119.800 -0.009 0.000 2.522 413 Q HA 0.451 4.793 4.340 0.004 0.000 0.285 413 Q C -1.610 174.374 176.000 -0.027 0.000 0.982 413 Q CA -0.685 55.108 55.803 -0.017 0.000 0.805 413 Q CB 1.754 30.479 28.738 -0.021 0.000 1.457 413 Q HN -0.039 nan 8.270 nan 0.000 0.394 414 L N 1.329 122.533 121.223 -0.032 0.000 2.422 414 L HA 0.614 4.957 4.340 0.004 0.000 0.264 414 L C -2.480 174.362 176.870 -0.046 0.000 0.984 414 L CA -2.049 52.764 54.840 -0.046 0.000 0.819 414 L CB 2.858 44.887 42.059 -0.049 0.000 1.330 414 L HN 0.509 nan 8.230 nan 0.000 0.410 415 P HA 0.244 nan 4.420 nan 0.000 0.276 415 P C -1.143 176.129 177.300 -0.046 0.000 1.244 415 P CA -0.333 62.737 63.100 -0.050 0.000 0.801 415 P CB 1.685 33.353 31.700 -0.053 0.000 1.006 416 V N 1.734 121.622 119.914 -0.042 0.000 2.656 416 V HA 0.434 4.556 4.120 0.004 0.000 0.307 416 V C 0.437 176.509 176.094 -0.036 0.000 1.051 416 V CA -0.802 61.475 62.300 -0.037 0.000 0.893 416 V CB 1.954 33.757 31.823 -0.033 0.000 0.999 416 V HN 0.512 nan 8.190 nan 0.000 0.426 417 V N 0.284 120.179 119.914 -0.032 0.000 2.919 417 V HA 0.679 4.801 4.120 0.004 0.000 0.316 417 V C -0.397 175.682 176.094 -0.024 0.000 1.077 417 V CA -0.904 61.379 62.300 -0.029 0.000 0.977 417 V CB 1.914 33.719 31.823 -0.029 0.000 1.039 417 V HN 0.831 nan 8.190 nan 0.000 0.441 418 D N 1.866 122.253 120.400 -0.022 0.000 2.425 418 D HA 0.158 4.800 4.640 0.004 0.000 0.247 418 D C 1.373 177.664 176.300 -0.015 0.000 1.147 418 D CA 0.503 54.492 54.000 -0.018 0.000 0.879 418 D CB 1.416 42.207 40.800 -0.016 0.000 1.179 418 D HN 0.829 nan 8.370 nan 0.000 0.456 419 Q N 1.962 121.755 119.800 -0.013 0.000 2.364 419 Q HA -0.138 4.204 4.340 0.004 0.000 0.207 419 Q C 0.265 176.259 176.000 -0.009 0.000 0.970 419 Q CA 1.071 56.868 55.803 -0.011 0.000 0.888 419 Q CB 0.291 29.023 28.738 -0.009 0.000 0.951 419 Q HN 0.475 nan 8.270 nan 0.000 0.469 420 D N 1.423 121.818 120.400 -0.009 0.000 2.490 420 D HA -0.064 4.578 4.640 0.004 0.000 0.244 420 D C 0.815 177.110 176.300 -0.008 0.000 0.979 420 D CA 1.406 55.402 54.000 -0.007 0.000 0.924 420 D CB 0.131 40.928 40.800 -0.006 0.000 1.075 420 D HN 0.562 nan 8.370 nan 0.000 0.488 421 D N -1.258 119.136 120.400 -0.009 0.000 2.433 421 D HA 0.191 4.833 4.640 0.004 0.000 0.211 421 D C 1.498 177.791 176.300 -0.012 0.000 1.114 421 D CA 0.638 54.633 54.000 -0.010 0.000 0.837 421 D CB 0.393 41.188 40.800 -0.008 0.000 0.984 421 D HN 0.186 nan 8.370 nan 0.000 0.505 422 G N 0.577 109.369 108.800 -0.014 0.000 2.184 422 G HA2 -0.316 3.646 3.960 0.004 0.000 0.264 422 G HA3 -0.316 3.646 3.960 0.004 0.000 0.264 422 G C 0.486 175.374 174.900 -0.020 0.000 0.975 422 G CA 0.568 45.657 45.100 -0.017 0.000 0.642 422 G HN 0.899 nan 8.290 nan 0.000 0.536 423 S N -0.669 115.019 115.700 -0.020 0.000 2.579 423 S HA 0.538 5.010 4.470 0.004 0.000 0.275 423 S C 0.563 175.146 174.600 -0.029 0.000 1.345 423 S CA -0.153 58.033 58.200 -0.023 0.000 1.031 423 S CB 2.102 65.289 63.200 -0.021 0.000 0.892 423 S HN 1.066 nan 8.310 nan 0.000 0.529 424 V N 3.712 123.605 119.914 -0.034 0.000 2.521 424 V HA 0.113 4.235 4.120 0.004 0.000 0.286 424 V C 1.028 177.096 176.094 -0.044 0.000 1.034 424 V CA -0.022 62.254 62.300 -0.040 0.000 1.045 424 V CB 0.291 32.087 31.823 -0.045 0.000 0.974 424 V HN 0.918 nan 8.190 nan 0.000 0.480 425 L N 3.608 124.804 121.223 -0.044 0.000 2.470 425 L HA 0.509 4.851 4.340 0.004 0.000 0.219 425 L C 1.163 177.999 176.870 -0.057 0.000 1.071 425 L CA 0.918 55.730 54.840 -0.047 0.000 0.850 425 L CB 0.258 42.294 42.059 -0.038 0.000 1.040 425 L HN 0.918 nan 8.230 nan 0.000 0.475 426 G N -0.375 108.393 108.800 -0.054 0.000 2.347 426 G HA2 0.141 4.103 3.960 0.004 0.000 0.224 426 G HA3 0.141 4.103 3.960 0.004 0.000 0.224 426 G C -1.701 173.170 174.900 -0.049 0.000 1.318 426 G CA -0.436 44.630 45.100 -0.057 0.000 1.016 426 G HN -0.252 nan 8.290 nan 0.000 0.469 427 V N -0.158 119.730 119.914 -0.044 0.000 2.789 427 V HA 0.672 4.794 4.120 0.004 0.000 0.311 427 V C -0.275 175.801 176.094 -0.030 0.000 1.073 427 V CA -0.729 61.549 62.300 -0.038 0.000 0.921 427 V CB 1.855 33.655 31.823 -0.039 0.000 1.009 427 V HN 0.829 nan 8.190 nan 0.000 0.426 428 V N 3.342 123.241 119.914 -0.027 0.000 2.347 428 V HA 0.767 4.889 4.120 0.004 0.000 0.280 428 V C 0.660 176.744 176.094 -0.016 0.000 1.021 428 V CA 0.006 62.295 62.300 -0.019 0.000 0.847 428 V CB 1.356 33.169 31.823 -0.017 0.000 0.990 428 V HN 1.006 nan 8.190 nan 0.000 0.444 429 G N 2.593 111.386 108.800 -0.012 0.000 2.473 429 G HA2 0.405 4.367 3.960 0.004 0.000 0.321 429 G HA3 0.405 4.367 3.960 0.004 0.000 0.321 429 G C 0.288 175.186 174.900 -0.004 0.000 1.200 429 G CA -0.311 44.783 45.100 -0.009 0.000 0.963 429 G HN 0.465 nan 8.290 nan 0.000 0.483 430 Q N 0.173 119.971 119.800 -0.002 0.000 2.197 430 Q HA -0.161 4.181 4.340 0.004 0.000 0.207 430 Q C 2.415 178.416 176.000 0.001 0.000 0.984 430 Q CA 1.687 57.491 55.803 0.001 0.000 0.869 430 Q CB -0.026 28.713 28.738 0.002 0.000 0.906 430 Q HN 0.906 nan 8.270 nan 0.000 0.426 431 E N -0.168 120.033 120.200 0.001 0.000 2.153 431 E HA -0.143 4.209 4.350 0.004 0.000 0.194 431 E C 1.283 177.886 176.600 0.004 0.000 0.988 431 E CA 1.591 57.993 56.400 0.003 0.000 0.811 431 E CB -0.287 29.415 29.700 0.004 0.000 0.746 431 E HN 0.224 nan 8.360 nan 0.000 0.466 432 T N 1.264 115.820 114.554 0.003 0.000 3.031 432 T HA 0.187 4.539 4.350 0.004 0.000 0.254 432 T C 2.114 176.816 174.700 0.004 0.000 1.060 432 T CA 0.293 62.396 62.100 0.004 0.000 1.135 432 T CB -0.065 68.805 68.868 0.003 0.000 0.896 432 T HN 0.031 nan 8.240 nan 0.000 0.472 433 L N 0.725 121.949 121.223 0.002 0.000 2.046 433 L HA 0.034 4.376 4.340 0.004 0.000 0.208 433 L C 2.392 179.264 176.870 0.004 0.000 1.077 433 L CA 1.174 56.015 54.840 0.002 0.000 0.747 433 L CB -0.423 41.637 42.059 0.002 0.000 0.896 433 L HN 0.229 nan 8.230 nan 0.000 0.432 434 I N -0.286 120.286 120.570 0.004 0.000 2.315 434 I HA -0.290 3.882 4.170 0.004 0.000 0.248 434 I C 2.582 178.701 176.117 0.005 0.000 1.117 434 I CA 1.761 63.064 61.300 0.004 0.000 1.404 434 I CB 0.007 38.009 38.000 0.004 0.000 1.071 434 I HN 0.434 nan 8.210 nan 0.000 0.419 435 T N -2.083 112.474 114.554 0.005 0.000 2.857 435 T HA -0.144 4.208 4.350 0.004 0.000 0.266 435 T C 1.862 176.567 174.700 0.007 0.000 1.048 435 T CA 0.638 62.742 62.100 0.006 0.000 1.139 435 T CB -0.304 68.569 68.868 0.008 0.000 0.874 435 T HN 0.312 nan 8.240 nan 0.000 0.455 436 Q N 0.857 120.661 119.800 0.007 0.000 2.084 436 Q HA 0.067 4.409 4.340 0.004 0.000 0.202 436 Q C 2.477 178.481 176.000 0.006 0.000 0.978 436 Q CA 1.256 57.063 55.803 0.007 0.000 0.844 436 Q CB -0.397 28.345 28.738 0.006 0.000 0.898 436 Q HN 0.608 nan 8.270 nan 0.000 0.426 437 I N -0.265 120.309 120.570 0.005 0.000 2.163 437 I HA -0.225 3.948 4.170 0.004 0.000 0.240 437 I C 2.339 178.459 176.117 0.005 0.000 1.081 437 I CA 0.761 62.064 61.300 0.005 0.000 1.353 437 I CB -0.247 37.756 38.000 0.004 0.000 1.054 437 I HN -0.046 nan 8.210 nan 0.000 0.407 438 V N -0.406 119.510 119.914 0.005 0.000 2.323 438 V HA -0.195 3.927 4.120 0.004 0.000 0.244 438 V C 2.260 178.358 176.094 0.005 0.000 1.041 438 V CA 2.087 64.389 62.300 0.005 0.000 1.025 438 V CB -0.235 31.590 31.823 0.004 0.000 0.656 438 V HN 0.329 nan 8.190 nan 0.000 0.451 439 S N -1.367 114.337 115.700 0.006 0.000 2.497 439 S HA 0.178 4.650 4.470 0.004 0.000 0.221 439 S C 1.567 176.172 174.600 0.008 0.000 1.037 439 S CA 0.374 58.578 58.200 0.007 0.000 0.920 439 S CB 0.143 63.348 63.200 0.007 0.000 0.800 439 S HN 0.308 nan 8.310 nan 0.000 0.505 440 M N 1.344 120.949 119.600 0.008 0.000 2.371 440 M HA 0.347 4.829 4.480 0.004 0.000 0.246 440 M C 0.328 176.632 176.300 0.007 0.000 1.103 440 M CA 0.156 55.461 55.300 0.008 0.000 1.010 440 M CB -1.141 31.465 32.600 0.010 0.000 1.457 440 M HN 0.173 nan 8.290 nan 0.000 0.486 441 N N 1.691 120.394 118.700 0.006 0.000 2.741 441 N HA -0.192 4.550 4.740 0.004 0.000 0.250 441 N C -0.155 175.358 175.510 0.005 0.000 1.115 441 N CA 0.391 53.445 53.050 0.005 0.000 0.724 441 N CB -0.882 37.608 38.487 0.005 0.000 1.090 441 N HN 0.266 nan 8.380 nan 0.000 0.558 442 R N 1.076 121.579 120.500 0.006 0.000 2.585 442 R HA 0.068 4.410 4.340 0.004 0.000 0.275 442 R C 0.100 176.403 176.300 0.004 0.000 1.018 442 R CA 0.558 56.661 56.100 0.005 0.000 1.072 442 R CB 0.397 30.700 30.300 0.005 0.000 0.953 442 R HN 0.149 nan 8.270 nan 0.000 0.419 443 Q N 3.001 122.803 119.800 0.004 0.000 2.214 443 Q HA 0.113 4.455 4.340 0.004 0.000 0.251 443 Q C 0.570 176.572 176.000 0.003 0.000 0.936 443 Q CA -0.669 55.136 55.803 0.004 0.000 0.894 443 Q CB 1.312 30.052 28.738 0.004 0.000 1.252 443 Q HN 0.628 nan 8.270 nan 0.000 0.448 444 Q N 0.502 120.304 119.800 0.003 0.000 2.181 444 Q HA -0.111 4.231 4.340 0.004 0.000 0.205 444 Q C 1.549 177.551 176.000 0.003 0.000 0.980 444 Q CA 1.774 57.579 55.803 0.003 0.000 0.862 444 Q CB -0.090 28.650 28.738 0.003 0.000 0.905 444 Q HN 0.733 nan 8.270 nan 0.000 0.429 445 S N -0.334 115.368 115.700 0.003 0.000 2.593 445 S HA 0.034 4.506 4.470 0.004 0.000 0.217 445 S C 0.325 174.926 174.600 0.002 0.000 0.966 445 S CA -0.377 57.824 58.200 0.003 0.000 0.914 445 S CB 0.212 63.413 63.200 0.003 0.000 0.776 445 S HN 0.042 nan 8.310 nan 0.000 0.523 446 D N 3.503 123.905 120.400 0.003 0.000 2.360 446 D HA 0.350 4.992 4.640 0.004 0.000 0.242 446 D C -2.688 173.613 176.300 0.002 0.000 1.184 446 D CA -1.638 52.364 54.000 0.003 0.000 0.930 446 D CB 0.272 41.074 40.800 0.003 0.000 1.161 446 D HN 0.122 nan 8.370 nan 0.000 0.447 447 P HA 0.096 nan 4.420 nan 0.000 0.271 447 P C -0.089 177.210 177.300 -0.001 0.000 1.216 447 P CA -0.082 63.017 63.100 -0.001 0.000 0.771 447 P CB 0.724 32.424 31.700 -0.001 0.000 0.864 448 A N 4.641 127.459 122.820 -0.003 0.000 2.024 448 A HA -0.179 4.143 4.320 0.004 0.000 0.220 448 A C 1.736 179.317 177.584 -0.006 0.000 1.164 448 A CA 1.572 53.606 52.037 -0.004 0.000 0.643 448 A CB -1.413 17.583 19.000 -0.006 0.000 0.806 448 A HN 0.745 nan 8.150 nan 0.000 0.451 449 I N -4.023 116.543 120.570 -0.007 0.000 3.083 449 I HA -0.085 4.087 4.170 0.004 0.000 0.273 449 I C 1.419 177.533 176.117 -0.006 0.000 1.297 449 I CA 0.953 62.247 61.300 -0.009 0.000 1.452 449 I CB -0.248 37.746 38.000 -0.011 0.000 1.078 449 I HN -0.091 nan 8.210 nan 0.000 0.484 450 K N 2.146 122.545 120.400 -0.002 0.000 2.281 450 K HA 0.006 4.328 4.320 0.004 0.000 0.203 450 K C 1.631 178.232 176.600 0.001 0.000 1.046 450 K CA 1.325 57.612 56.287 0.001 0.000 0.938 450 K CB -0.179 32.323 32.500 0.003 0.000 0.737 450 K HN 0.583 nan 8.250 nan 0.000 0.458 451 A N 0.668 123.487 122.820 -0.002 0.000 2.500 451 A HA 0.148 4.471 4.320 0.004 0.000 0.267 451 A C 0.297 177.877 177.584 -0.007 0.000 1.290 451 A CA -0.474 51.562 52.037 -0.002 0.000 0.928 451 A CB -0.041 18.959 19.000 -0.002 0.000 1.066 451 A HN 0.151 nan 8.150 nan 0.000 0.516 452 L N 0.936 122.153 121.223 -0.010 0.000 2.410 452 L HA 0.269 4.612 4.340 0.004 0.000 0.273 452 L C -0.075 176.783 176.870 -0.020 0.000 1.152 452 L CA 0.029 54.859 54.840 -0.018 0.000 0.855 452 L CB 0.309 42.355 42.059 -0.022 0.000 1.129 452 L HN 0.285 nan 8.230 nan 0.000 0.463 453 N N 3.973 122.658 118.700 -0.025 0.000 2.500 453 N HA 0.179 4.921 4.740 0.004 0.000 0.236 453 N C 0.123 175.603 175.510 -0.050 0.000 1.022 453 N CA -0.142 52.892 53.050 -0.028 0.000 0.935 453 N CB 0.709 39.184 38.487 -0.021 0.000 1.147 453 N HN 0.644 nan 8.380 nan 0.000 0.512 454 K N 2.132 122.492 120.400 -0.068 0.000 2.459 454 K HA 0.156 4.478 4.320 0.004 0.000 0.193 454 K C 0.568 177.082 176.600 -0.143 0.000 1.030 454 K CA 0.337 56.560 56.287 -0.107 0.000 1.026 454 K CB 0.603 33.024 32.500 -0.132 0.000 0.809 454 K HN 0.285 nan 8.250 nan 0.000 0.504 455 R N 0.835 121.267 120.500 -0.113 0.000 2.393 455 R HA 0.147 4.489 4.340 0.004 0.000 0.244 455 R C -0.007 176.238 176.300 -0.091 0.000 0.920 455 R CA -0.094 55.934 56.100 -0.120 0.000 1.076 455 R CB -0.208 30.058 30.300 -0.056 0.000 1.119 455 R HN -0.067 nan 8.270 nan 0.000 0.524 456 V N 3.121 122.986 119.914 -0.081 0.000 2.617 456 V HA -0.071 4.051 4.120 0.004 0.000 0.304 456 V C 1.151 177.185 176.094 -0.099 0.000 1.040 456 V CA 0.171 62.426 62.300 -0.076 0.000 1.149 456 V CB 0.334 32.117 31.823 -0.066 0.000 0.914 456 V HN 0.057 nan 8.190 nan 0.000 0.487 457 I N 5.613 126.119 120.570 -0.107 0.000 2.692 457 I HA 0.186 4.358 4.170 0.004 0.000 0.284 457 I C 0.691 176.742 176.117 -0.111 0.000 1.159 457 I CA 0.408 61.631 61.300 -0.128 0.000 1.423 457 I CB 0.228 38.142 38.000 -0.144 0.000 1.380 457 I HN 0.619 nan 8.210 nan 0.000 0.580 458 R N 6.375 126.807 120.500 -0.113 0.000 2.360 458 R HA 0.658 5.000 4.340 0.004 0.000 0.318 458 R C -0.999 175.242 176.300 -0.099 0.000 0.950 458 R CA -0.573 55.468 56.100 -0.097 0.000 0.837 458 R CB 1.524 31.773 30.300 -0.086 0.000 1.165 458 R HN 0.461 nan 8.270 nan 0.000 0.458 459 L N 1.834 123.000 121.223 -0.095 0.000 2.346 459 L HA 0.416 4.758 4.340 0.004 0.000 0.274 459 L C 0.125 176.946 176.870 -0.082 0.000 1.007 459 L CA -1.041 53.742 54.840 -0.095 0.000 0.818 459 L CB 1.765 43.760 42.059 -0.107 0.000 1.284 459 L HN 0.559 nan 8.230 nan 0.000 0.424 460 N N 1.696 120.351 118.700 -0.075 0.000 2.525 460 N HA -0.021 4.721 4.740 0.004 0.000 0.271 460 N C 0.837 176.306 175.510 -0.070 0.000 1.194 460 N CA -0.062 52.950 53.050 -0.064 0.000 0.964 460 N CB 1.348 39.803 38.487 -0.054 0.000 1.126 460 N HN 0.783 nan 8.380 nan 0.000 0.452 461 E N 0.444 120.606 120.200 -0.064 0.000 2.409 461 E HA -0.126 4.226 4.350 0.004 0.000 0.198 461 E C 0.993 177.555 176.600 -0.063 0.000 1.024 461 E CA 0.841 57.199 56.400 -0.069 0.000 0.861 461 E CB -0.060 29.602 29.700 -0.062 0.000 0.788 461 E HN 0.563 nan 8.360 nan 0.000 0.521 462 S N -0.025 115.643 115.700 -0.052 0.000 2.562 462 S HA 0.001 4.473 4.470 0.004 0.000 0.221 462 S C 0.581 175.152 174.600 -0.049 0.000 0.975 462 S CA -0.293 57.882 58.200 -0.042 0.000 0.918 462 S CB -0.115 63.066 63.200 -0.031 0.000 0.772 462 S HN 0.218 nan 8.310 nan 0.000 0.531 463 E N 1.560 121.721 120.200 -0.066 0.000 2.392 463 E HA 0.355 4.707 4.350 0.004 0.000 0.256 463 E C 0.261 176.803 176.600 -0.097 0.000 1.145 463 E CA -0.442 55.912 56.400 -0.077 0.000 0.929 463 E CB 0.706 30.352 29.700 -0.089 0.000 0.998 463 E HN 0.564 nan 8.360 nan 0.000 0.442 464 I N -0.677 119.825 120.570 -0.113 0.000 2.662 464 I HA 0.026 4.198 4.170 0.004 0.000 0.291 464 I C 1.055 177.040 176.117 -0.220 0.000 1.046 464 I CA -0.579 60.633 61.300 -0.146 0.000 1.361 464 I CB 0.568 38.479 38.000 -0.148 0.000 1.429 464 I HN 0.442 nan 8.210 nan 0.000 0.558 465 L N 4.515 125.616 121.223 -0.204 0.000 2.131 465 L HA 0.054 4.396 4.340 0.004 0.000 0.210 465 L C 2.184 178.884 176.870 -0.283 0.000 1.092 465 L CA 2.142 56.866 54.840 -0.193 0.000 0.759 465 L CB -1.077 40.935 42.059 -0.078 0.000 0.903 465 L HN 0.949 nan 8.230 nan 0.000 0.435 466 G N -0.735 107.651 108.800 -0.689 0.000 2.440 466 G HA2 -0.369 3.594 3.960 0.004 0.000 0.218 466 G HA3 -0.369 3.594 3.960 0.004 0.000 0.218 466 G C 1.734 176.079 174.900 -0.925 0.000 1.154 466 G CA 0.983 45.101 45.100 -1.636 0.000 0.767 466 G HN 0.455 nan 8.290 nan 0.000 0.552 467 K N -0.313 119.760 120.400 -0.545 0.000 2.025 467 K HA -0.002 4.320 4.320 0.004 0.000 0.207 467 K C 2.426 178.898 176.600 -0.214 0.000 1.049 467 K CA 1.113 57.233 56.287 -0.279 0.000 0.933 467 K CB -0.291 32.096 32.500 -0.188 0.000 0.714 467 K HN 0.229 nan 8.250 nan 0.000 0.438 468 L N 1.122 122.215 121.223 -0.217 0.000 2.042 468 L HA -0.127 4.215 4.340 0.004 0.000 0.210 468 L C 2.191 178.969 176.870 -0.154 0.000 1.076 468 L CA 2.213 56.949 54.840 -0.174 0.000 0.749 468 L CB -0.777 41.171 42.059 -0.184 0.000 0.893 468 L HN 0.245 nan 8.230 nan 0.000 0.432 469 A N -0.687 122.033 122.820 -0.166 0.000 1.933 469 A HA -0.165 4.157 4.320 0.004 0.000 0.218 469 A C 2.320 179.884 177.584 -0.034 0.000 1.175 469 A CA 1.376 53.345 52.037 -0.112 0.000 0.628 469 A CB -0.507 18.463 19.000 -0.051 0.000 0.814 469 A HN 0.441 nan 8.150 nan 0.000 0.444 470 R N -0.350 120.128 120.500 -0.037 0.000 2.092 470 R HA -0.064 4.278 4.340 0.004 0.000 0.231 470 R C 2.084 178.393 176.300 0.015 0.000 1.119 470 R CA 1.418 57.541 56.100 0.039 0.000 0.970 470 R CB -1.088 29.250 30.300 0.064 0.000 0.864 470 R HN 0.460 nan 8.270 nan 0.000 0.440 471 V N 1.400 121.293 119.914 -0.036 0.000 2.358 471 V HA -0.171 3.951 4.120 0.004 0.000 0.246 471 V C 2.380 178.458 176.094 -0.027 0.000 1.047 471 V CA 1.382 63.658 62.300 -0.041 0.000 1.035 471 V CB -0.457 31.318 31.823 -0.081 0.000 0.658 471 V HN 0.193 nan 8.190 nan 0.000 0.452 472 L N -0.270 120.927 121.223 -0.044 0.000 2.465 472 L HA -0.082 4.260 4.340 0.004 0.000 0.224 472 L C 2.409 179.271 176.870 -0.014 0.000 1.145 472 L CA 0.919 55.734 54.840 -0.041 0.000 0.834 472 L CB -0.525 41.491 42.059 -0.071 0.000 0.944 472 L HN 0.408 nan 8.230 nan 0.000 0.451 473 E N -0.251 119.955 120.200 0.010 0.000 2.204 473 E HA -0.172 4.180 4.350 0.004 0.000 0.195 473 E C 1.901 178.525 176.600 0.039 0.000 0.990 473 E CA 1.568 57.989 56.400 0.035 0.000 0.821 473 E CB 0.208 29.950 29.700 0.071 0.000 0.750 473 E HN 0.545 nan 8.360 nan 0.000 0.477 474 V N -2.735 117.204 119.914 0.041 0.000 3.484 474 V HA 0.168 4.290 4.120 0.004 0.000 0.252 474 V C 0.194 176.314 176.094 0.043 0.000 1.282 474 V CA -0.122 62.210 62.300 0.054 0.000 1.104 474 V CB 0.507 32.385 31.823 0.091 0.000 0.868 474 V HN -0.150 nan 8.190 nan 0.000 0.457 475 D N 1.788 122.202 120.400 0.023 0.000 2.269 475 D HA 0.478 5.120 4.640 0.004 0.000 0.244 475 D C -1.976 174.320 176.300 -0.007 0.000 0.992 475 D CA -1.950 52.056 54.000 0.011 0.000 0.894 475 D CB 2.056 42.854 40.800 -0.003 0.000 1.248 475 D HN 0.052 nan 8.370 nan 0.000 0.468 476 P HA -0.024 nan 4.420 nan 0.000 0.222 476 P C -0.004 177.279 177.300 -0.029 0.000 1.153 476 P CA 0.621 63.712 63.100 -0.016 0.000 0.798 476 P CB 0.445 32.138 31.700 -0.011 0.000 0.796 477 S N -1.793 113.886 115.700 -0.035 0.000 2.570 477 S HA 0.593 5.065 4.470 0.004 0.000 0.270 477 S C -1.199 173.367 174.600 -0.057 0.000 1.149 477 S CA -0.745 57.427 58.200 -0.047 0.000 0.837 477 S CB 2.101 65.275 63.200 -0.044 0.000 1.124 477 S HN -0.195 nan 8.310 nan 0.000 0.465 478 V N 1.876 121.749 119.914 -0.068 0.000 2.686 478 V HA 0.449 4.571 4.120 0.004 0.000 0.306 478 V C -0.710 175.338 176.094 -0.078 0.000 1.065 478 V CA -0.739 61.514 62.300 -0.078 0.000 0.894 478 V CB 1.662 33.431 31.823 -0.091 0.000 1.004 478 V HN 0.925 nan 8.190 nan 0.000 0.424 479 L N 5.379 126.556 121.223 -0.077 0.000 2.367 479 L HA 0.419 4.762 4.340 0.004 0.000 0.275 479 L C -0.509 176.314 176.870 -0.077 0.000 1.129 479 L CA -0.112 54.684 54.840 -0.073 0.000 0.839 479 L CB 0.619 42.636 42.059 -0.070 0.000 1.133 479 L HN 0.391 nan 8.230 nan 0.000 0.453 480 I N 5.186 125.712 120.570 -0.074 0.000 2.354 480 I HA 0.427 4.599 4.170 0.004 0.000 0.292 480 I C 0.042 176.121 176.117 -0.064 0.000 0.989 480 I CA -0.328 60.927 61.300 -0.075 0.000 1.188 480 I CB 1.306 39.258 38.000 -0.080 0.000 1.342 480 I HN 0.471 nan 8.210 nan 0.000 0.457 481 L N 4.984 126.170 121.223 -0.062 0.000 2.313 481 L HA 1.000 5.342 4.340 0.004 0.000 0.268 481 L C 0.461 177.303 176.870 -0.048 0.000 1.010 481 L CA -0.545 54.264 54.840 -0.053 0.000 0.814 481 L CB 2.211 44.239 42.059 -0.051 0.000 1.304 481 L HN 0.724 nan 8.230 nan 0.000 0.441 482 G N 0.078 108.854 108.800 -0.040 0.000 2.608 482 G HA2 0.390 4.352 3.960 0.004 0.000 0.291 482 G HA3 0.390 4.352 3.960 0.004 0.000 0.291 482 G C -1.907 172.976 174.900 -0.029 0.000 1.425 482 G CA -0.733 44.346 45.100 -0.035 0.000 0.787 482 G HN 0.344 nan 8.290 nan 0.000 0.484 483 K N 0.755 121.140 120.400 -0.024 0.000 2.143 483 K HA 0.287 4.609 4.320 0.004 0.000 0.272 483 K C -0.012 176.577 176.600 -0.018 0.000 1.001 483 K CA -0.750 55.525 56.287 -0.020 0.000 0.915 483 K CB 1.000 33.490 32.500 -0.018 0.000 1.047 483 K HN 0.391 nan 8.250 nan 0.000 0.458 484 N N 2.094 120.784 118.700 -0.016 0.000 2.297 484 N HA -0.013 4.729 4.740 0.004 0.000 0.232 484 N C -1.630 173.873 175.510 -0.012 0.000 1.311 484 N CA -1.243 51.799 53.050 -0.014 0.000 0.897 484 N CB 0.161 38.640 38.487 -0.013 0.000 1.137 484 N HN 0.316 nan 8.380 nan 0.000 0.449 485 P HA -0.121 nan 4.420 nan 0.000 0.216 485 P C 0.539 177.834 177.300 -0.007 0.000 1.153 485 P CA 1.710 64.806 63.100 -0.008 0.000 0.858 485 P CB 0.044 31.740 31.700 -0.007 0.000 0.789 486 A N -1.167 121.648 122.820 -0.008 0.000 2.066 486 A HA 0.276 4.598 4.320 0.004 0.000 0.218 486 A C 1.690 179.269 177.584 -0.008 0.000 1.157 486 A CA 1.335 53.367 52.037 -0.008 0.000 0.670 486 A CB -1.258 17.738 19.000 -0.008 0.000 0.804 486 A HN 0.286 nan 8.150 nan 0.000 0.453 487 G N -1.085 107.709 108.800 -0.010 0.000 2.140 487 G HA2 -0.218 3.744 3.960 0.004 0.000 0.211 487 G HA3 -0.218 3.744 3.960 0.004 0.000 0.211 487 G C 0.030 174.923 174.900 -0.012 0.000 1.013 487 G CA 0.383 45.477 45.100 -0.011 0.000 0.705 487 G HN 0.728 nan 8.290 nan 0.000 0.508 488 K N 0.674 121.066 120.400 -0.013 0.000 2.130 488 K HA 0.626 4.948 4.320 0.004 0.000 0.268 488 K C 1.105 177.694 176.600 -0.018 0.000 0.983 488 K CA -0.401 55.877 56.287 -0.014 0.000 0.893 488 K CB 1.481 33.972 32.500 -0.013 0.000 1.066 488 K HN 0.596 nan 8.250 nan 0.000 0.450 489 V N 1.558 121.460 119.914 -0.020 0.000 2.529 489 V HA 0.205 4.327 4.120 0.004 0.000 0.292 489 V C -0.316 175.763 176.094 -0.026 0.000 1.028 489 V CA -0.127 62.158 62.300 -0.024 0.000 1.074 489 V CB 0.217 32.024 31.823 -0.027 0.000 0.958 489 V HN 0.932 nan 8.190 nan 0.000 0.481 490 E N 4.340 124.523 120.200 -0.028 0.000 2.392 490 E HA 0.634 4.986 4.350 0.004 0.000 0.269 490 E C -1.099 175.480 176.600 -0.035 0.000 0.924 490 E CA -1.356 55.027 56.400 -0.029 0.000 0.784 490 E CB 2.144 31.828 29.700 -0.026 0.000 1.292 490 E HN 0.589 nan 8.360 nan 0.000 0.447 491 L N 2.264 123.465 121.223 -0.036 0.000 2.433 491 L HA 0.161 4.503 4.340 0.004 0.000 0.275 491 L C 0.511 177.357 176.870 -0.041 0.000 1.128 491 L CA 0.274 55.089 54.840 -0.042 0.000 0.875 491 L CB 0.360 42.393 42.059 -0.043 0.000 1.171 491 L HN 0.578 nan 8.230 nan 0.000 0.463 492 K N 4.326 124.700 120.400 -0.044 0.000 2.244 492 K HA 0.472 4.794 4.320 0.004 0.000 0.200 492 K C 0.136 176.708 176.600 -0.046 0.000 1.052 492 K CA 0.812 57.074 56.287 -0.043 0.000 0.980 492 K CB 0.342 32.815 32.500 -0.045 0.000 0.838 492 K HN 0.671 nan 8.250 nan 0.000 0.481 493 A N 0.674 123.462 122.820 -0.053 0.000 2.601 493 A HA 0.544 4.866 4.320 0.004 0.000 0.291 493 A C -2.015 175.533 177.584 -0.060 0.000 1.075 493 A CA -0.742 51.261 52.037 -0.056 0.000 0.671 493 A CB 1.023 19.987 19.000 -0.060 0.000 1.277 493 A HN 0.063 nan 8.150 nan 0.000 0.417 494 L N 1.407 122.595 121.223 -0.059 0.000 2.295 494 L HA 0.765 5.107 4.340 0.004 0.000 0.281 494 L C 0.320 177.153 176.870 -0.063 0.000 1.018 494 L CA -0.023 54.781 54.840 -0.061 0.000 0.841 494 L CB 0.835 42.861 42.059 -0.056 0.000 1.218 494 L HN 1.162 nan 8.230 nan 0.000 0.424 495 A N 3.286 126.062 122.820 -0.073 0.000 2.331 495 A HA 0.711 5.033 4.320 0.004 0.000 0.283 495 A C 0.236 177.776 177.584 -0.073 0.000 1.142 495 A CA 0.188 52.176 52.037 -0.082 0.000 0.812 495 A CB 0.254 19.192 19.000 -0.104 0.000 1.074 495 A HN 0.778 nan 8.150 nan 0.000 0.497 496 T N -0.529 113.984 114.554 -0.069 0.000 2.926 496 T HA 0.453 4.805 4.350 0.004 0.000 0.289 496 T C 0.791 175.449 174.700 -0.069 0.000 1.054 496 T CA -0.732 61.332 62.100 -0.059 0.000 1.015 496 T CB 1.219 70.061 68.868 -0.044 0.000 1.167 496 T HN 0.555 nan 8.240 nan 0.000 0.526 497 K N -0.418 119.947 120.400 -0.060 0.000 2.074 497 K HA -0.083 4.240 4.320 0.004 0.000 0.209 497 K C 1.945 178.502 176.600 -0.072 0.000 1.048 497 K CA 1.209 57.455 56.287 -0.067 0.000 0.926 497 K CB -0.482 31.990 32.500 -0.047 0.000 0.713 497 K HN 0.369 nan 8.250 nan 0.000 0.444 498 L N 1.811 123.002 121.223 -0.053 0.000 2.131 498 L HA -0.167 4.175 4.340 0.004 0.000 0.210 498 L C 1.417 178.259 176.870 -0.045 0.000 1.092 498 L CA 1.828 56.642 54.840 -0.044 0.000 0.759 498 L CB -0.388 41.655 42.059 -0.027 0.000 0.903 498 L HN 0.122 nan 8.230 nan 0.000 0.435 499 D N -0.835 119.533 120.400 -0.053 0.000 2.104 499 D HA -0.183 4.460 4.640 0.004 0.000 0.194 499 D C 2.287 178.545 176.300 -0.071 0.000 0.994 499 D CA 1.751 55.718 54.000 -0.054 0.000 0.830 499 D CB -0.228 40.527 40.800 -0.074 0.000 0.959 499 D HN 0.286 nan 8.370 nan 0.000 0.452 500 V N 1.211 121.048 119.914 -0.128 0.000 2.323 500 V HA -0.196 3.926 4.120 0.004 0.000 0.244 500 V C 2.760 178.732 176.094 -0.204 0.000 1.041 500 V CA 2.153 64.327 62.300 -0.209 0.000 1.025 500 V CB -0.847 30.810 31.823 -0.277 0.000 0.656 500 V HN 0.370 nan 8.190 nan 0.000 0.451 501 T N -1.275 113.184 114.554 -0.158 0.000 2.867 501 T HA -0.196 4.156 4.350 0.004 0.000 0.268 501 T C 1.883 176.537 174.700 -0.077 0.000 1.057 501 T CA 1.901 63.917 62.100 -0.141 0.000 1.136 501 T CB -0.787 68.022 68.868 -0.097 0.000 0.874 501 T HN 0.626 nan 8.240 nan 0.000 0.466 502 T N -0.483 114.052 114.554 -0.031 0.000 2.821 502 T HA -0.014 4.338 4.350 0.004 0.000 0.267 502 T C 1.618 176.343 174.700 0.041 0.000 1.046 502 T CA 0.803 62.907 62.100 0.005 0.000 1.139 502 T CB -0.927 67.951 68.868 0.017 0.000 0.871 502 T HN 0.356 nan 8.240 nan 0.000 0.454 503 F N 2.051 121.947 119.950 -0.091 0.000 2.102 503 F HA 0.113 4.643 4.527 0.003 0.000 0.298 503 F C 2.001 177.803 175.800 0.003 0.000 1.105 503 F CA 0.817 58.789 58.000 -0.046 0.000 1.239 503 F CB -0.371 38.569 39.000 -0.100 0.000 0.991 503 F HN 0.066 nan 8.300 nan 0.000 0.474 504 I N 0.421 120.953 120.570 -0.063 0.000 2.163 504 I HA -0.332 3.840 4.170 0.004 0.000 0.243 504 I C 2.681 178.839 176.117 0.068 0.000 1.085 504 I CA 1.312 62.529 61.300 -0.139 0.000 1.347 504 I CB -0.994 36.728 38.000 -0.463 0.000 1.044 504 I HN 0.239 nan 8.210 nan 0.000 0.408 505 A N 0.633 123.453 122.820 0.000 0.000 2.019 505 A HA -0.120 4.202 4.320 0.004 0.000 0.219 505 A C 2.452 180.041 177.584 0.008 0.000 1.164 505 A CA 1.718 53.767 52.037 0.020 0.000 0.644 505 A CB -0.677 18.322 19.000 -0.002 0.000 0.805 505 A HN 0.457 nan 8.150 nan 0.000 0.449 506 A N -1.309 121.490 122.820 -0.035 0.000 2.119 506 A HA 0.428 4.750 4.320 0.004 0.000 0.217 506 A C 1.593 179.106 177.584 -0.118 0.000 1.153 506 A CA 1.405 53.392 52.037 -0.083 0.000 0.692 506 A CB -1.090 17.832 19.000 -0.129 0.000 0.799 506 A HN 2.145 nan 8.150 nan 0.000 0.458 507 G N -0.869 107.888 108.800 -0.072 0.000 2.795 507 G HA2 -0.195 3.767 3.960 0.004 0.000 0.664 507 G HA3 -0.195 3.767 3.960 0.004 0.000 0.664 507 G C -0.239 174.227 174.900 -0.723 0.000 1.381 507 G CA -0.123 44.813 45.100 -0.272 0.000 0.853 507 G HN 0.649 nan 8.290 nan 0.000 0.545 508 K N 0.949 120.598 120.400 -1.252 0.000 2.412 508 K HA 0.266 4.588 4.320 0.004 0.000 0.284 508 K C 0.625 176.940 176.600 -0.475 0.000 1.046 508 K CA 0.238 55.815 56.287 -1.183 0.000 0.999 508 K CB 0.142 32.027 32.500 -1.025 0.000 0.941 508 K HN 0.512 nan 8.250 nan 0.000 0.474 509 Q N 2.478 122.117 119.800 -0.268 0.000 3.304 509 Q HA 0.462 4.804 4.340 0.004 0.000 0.269 509 Q C -0.587 175.412 176.000 -0.002 0.000 1.025 509 Q CA -0.721 55.017 55.803 -0.108 0.000 0.836 509 Q CB 0.874 29.569 28.738 -0.073 0.000 1.831 509 Q HN 0.583 nan 8.270 nan 0.000 0.455 510 K N 0.000 120.423 120.400 0.039 0.000 2.780 510 K HA 0.000 4.322 4.320 0.004 0.000 0.191 510 K CA 0.000 56.337 56.287 0.083 0.000 0.838 510 K CB 0.000 32.536 32.500 0.061 0.000 1.064 510 K HN 0.000 nan 8.250 nan 0.000 0.543