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 2dgk_1_D DATA FIRST_RESID 29 DATA SEQUENCE SKRFPLHEMR DDVAFQIIND ELYLDGNARQ NLATFCQTWD DENVHKLMDL DATA SEQUENCE SINKNWIDKE EYPQSAAIDL RCVNMVADLW HAPAPKNGQA VGTNTIGSSE DATA SEQUENCE ACMLGGMAMK WRWRKRMEAA GKPTDKPNLV CGPVQICWHK FARYWDVELR DATA SEQUENCE EIPMRPGQLF MDPKRMIEAC DENTIGVVPT FGVTYTGNYE FPQPLHDALD DATA SEQUENCE KFQADTGIDI DMHIDAASGG FLAPFVAPDI VWDFRLPRVK SISASGHKFG DATA SEQUENCE LAPLGCGWVI WRDEEALPQE LVFNVDYLGG QIGTFAINFS RPAGQVIAQY DATA SEQUENCE YEFLRLGREG YTKVQNASYQ VAAYLADEIA KLGPYEFICT GRPDEGIPAV DATA SEQUENCE CFKLKDGEDP GYTLYDLSER LRLRGWQVPA FTLGGEATDI VVMRIMCRRG DATA SEQUENCE FEMDFAELLL EDYKASLKYL SDHPKLQGIA QQNSFKHT 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.587 174.600 -0.022 0.000 1.055 29 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 29 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 30 K N 1.022 121.413 120.400 -0.015 0.000 2.353 30 K HA 0.319 4.638 4.320 -0.001 0.000 0.195 30 K C 0.522 177.119 176.600 -0.005 0.000 1.031 30 K CA -0.281 55.996 56.287 -0.015 0.000 1.079 30 K CB 0.434 32.928 32.500 -0.009 0.000 0.857 30 K HN 0.323 nan 8.250 nan 0.000 0.535 31 R N 0.535 121.038 120.500 0.006 0.000 2.637 31 R HA 0.112 4.451 4.340 -0.001 0.000 0.269 31 R C -0.183 176.149 176.300 0.052 0.000 1.089 31 R CA -0.616 55.508 56.100 0.041 0.000 1.177 31 R CB 0.278 30.602 30.300 0.039 0.000 1.091 31 R HN -0.088 nan 8.270 nan 0.000 0.540 32 F N 2.504 122.435 119.950 -0.031 0.000 2.578 32 F HA 0.117 4.644 4.527 -0.001 0.000 0.381 32 F C -1.542 174.232 175.800 -0.044 0.000 1.069 32 F CA -1.650 56.331 58.000 -0.032 0.000 1.231 32 F CB 0.221 39.203 39.000 -0.030 0.000 1.086 32 F HN 0.323 nan 8.300 nan 0.000 0.564 33 P HA -0.087 nan 4.420 nan 0.000 0.265 33 P C 0.581 177.922 177.300 0.068 0.000 1.187 33 P CA -0.119 62.934 63.100 -0.078 0.000 0.766 33 P CB 0.586 32.174 31.700 -0.186 0.000 0.820 34 L N 2.125 123.304 121.223 -0.073 0.000 2.189 34 L HA 0.053 4.392 4.340 -0.001 0.000 0.199 34 L C 0.814 177.548 176.870 -0.227 0.000 1.074 34 L CA 1.696 56.413 54.840 -0.205 0.000 0.783 34 L CB -0.713 41.061 42.059 -0.476 0.000 0.955 34 L HN 0.441 nan 8.230 nan 0.000 0.460 35 H N 0.557 119.657 119.070 0.050 0.000 2.508 35 H HA 0.311 4.867 4.556 -0.001 0.000 0.344 35 H C -0.313 175.036 175.328 0.035 0.000 1.192 35 H CA -0.694 55.377 56.048 0.039 0.000 1.290 35 H CB 0.760 30.537 29.762 0.024 0.000 1.571 35 H HN 0.164 nan 8.280 nan 0.000 0.555 36 E N 0.624 120.930 120.200 0.177 0.000 2.371 36 E HA 0.256 4.605 4.350 -0.001 0.000 0.257 36 E C -0.219 176.430 176.600 0.082 0.000 1.134 36 E CA -0.267 56.194 56.400 0.101 0.000 0.919 36 E CB 1.249 30.996 29.700 0.077 0.000 1.025 36 E HN 0.334 nan 8.360 nan 0.000 0.438 37 M N 0.907 120.540 119.600 0.054 0.000 2.550 37 M HA 0.338 4.817 4.480 -0.001 0.000 0.292 37 M C -1.120 175.201 176.300 0.036 0.000 1.221 37 M CA -0.606 54.718 55.300 0.041 0.000 0.873 37 M CB 1.810 34.430 32.600 0.033 0.000 1.727 37 M HN 0.331 nan 8.290 nan 0.000 0.459 38 R N 1.698 122.216 120.500 0.031 0.000 2.585 38 R HA -0.013 4.327 4.340 -0.001 0.000 0.275 38 R C 0.493 176.818 176.300 0.041 0.000 1.018 38 R CA 0.404 56.522 56.100 0.031 0.000 1.072 38 R CB 0.216 30.532 30.300 0.027 0.000 0.953 38 R HN 0.671 nan 8.270 nan 0.000 0.419 39 D N 1.635 122.059 120.400 0.039 0.000 2.123 39 D HA -0.212 4.427 4.640 -0.001 0.000 0.196 39 D C 0.461 176.811 176.300 0.084 0.000 0.992 39 D CA 1.389 55.419 54.000 0.050 0.000 0.833 39 D CB -0.042 40.775 40.800 0.028 0.000 0.954 39 D HN 0.470 nan 8.370 nan 0.000 0.455 40 D N -0.389 120.053 120.400 0.071 0.000 2.269 40 D HA -0.032 4.608 4.640 -0.001 0.000 0.208 40 D C 2.101 178.487 176.300 0.145 0.000 0.963 40 D CA 0.277 54.345 54.000 0.113 0.000 0.864 40 D CB 0.073 40.910 40.800 0.062 0.000 0.936 40 D HN 0.186 nan 8.370 nan 0.000 0.505 41 V N 0.873 120.841 119.914 0.089 0.000 2.407 41 V HA -0.123 3.996 4.120 -0.001 0.000 0.245 41 V C 2.426 178.557 176.094 0.060 0.000 1.041 41 V CA 1.526 63.864 62.300 0.065 0.000 1.040 41 V CB -0.556 31.290 31.823 0.038 0.000 0.671 41 V HN 0.172 nan 8.190 nan 0.000 0.455 42 A N -0.231 122.630 122.820 0.069 0.000 1.902 42 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 42 A C 2.111 179.732 177.584 0.062 0.000 1.181 42 A CA 2.046 54.113 52.037 0.049 0.000 0.623 42 A CB -0.712 18.318 19.000 0.051 0.000 0.818 42 A HN 0.527 nan 8.150 nan 0.000 0.443 43 F N 0.663 120.608 119.950 -0.008 0.000 2.102 43 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 43 F C 2.511 178.312 175.800 0.001 0.000 1.105 43 F CA 2.253 60.249 58.000 -0.007 0.000 1.239 43 F CB -0.315 38.681 39.000 -0.006 0.000 0.991 43 F HN 0.359 nan 8.300 nan 0.000 0.474 44 Q N 1.150 120.954 119.800 0.007 0.000 2.077 44 Q HA -0.238 4.102 4.340 -0.001 0.000 0.206 44 Q C 2.344 178.267 176.000 -0.128 0.000 0.989 44 Q CA 2.581 58.347 55.803 -0.062 0.000 0.853 44 Q CB -0.681 28.088 28.738 0.051 0.000 0.907 44 Q HN 0.642 nan 8.270 nan 0.000 0.418 45 I N 0.380 120.898 120.570 -0.086 0.000 2.163 45 I HA -0.309 3.860 4.170 -0.001 0.000 0.243 45 I C 2.471 178.518 176.117 -0.116 0.000 1.085 45 I CA 1.149 62.403 61.300 -0.077 0.000 1.347 45 I CB -0.266 37.704 38.000 -0.050 0.000 1.044 45 I HN 0.187 nan 8.210 nan 0.000 0.408 46 I N 0.484 120.952 120.570 -0.170 0.000 2.286 46 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 46 I C 2.306 178.268 176.117 -0.259 0.000 1.104 46 I CA 1.296 62.484 61.300 -0.188 0.000 1.397 46 I CB -0.507 37.388 38.000 -0.175 0.000 1.072 46 I HN 0.293 nan 8.210 nan 0.000 0.417 47 N N 1.310 119.738 118.700 -0.452 0.000 2.069 47 N HA -0.237 4.502 4.740 -0.001 0.000 0.191 47 N C 1.476 176.916 175.510 -0.116 0.000 1.031 47 N CA 1.849 54.626 53.050 -0.455 0.000 0.852 47 N CB -0.081 37.969 38.487 -0.727 0.000 1.018 47 N HN 0.178 nan 8.380 nan 0.000 0.423 48 D N 0.144 120.542 120.400 -0.004 0.000 2.178 48 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 48 D C 1.569 177.968 176.300 0.164 0.000 0.980 48 D CA 0.829 54.932 54.000 0.171 0.000 0.842 48 D CB -0.216 40.598 40.800 0.023 0.000 0.948 48 D HN 0.559 nan 8.370 nan 0.000 0.472 49 E N 0.244 120.456 120.200 0.020 0.000 2.107 49 E HA -0.043 4.306 4.350 -0.001 0.000 0.191 49 E C 2.235 178.830 176.600 -0.009 0.000 0.982 49 E CA 0.237 56.636 56.400 -0.001 0.000 0.809 49 E CB -0.042 29.630 29.700 -0.047 0.000 0.756 49 E HN 0.278 nan 8.360 nan 0.000 0.459 50 L N 0.307 121.482 121.223 -0.081 0.000 2.353 50 L HA -0.175 4.164 4.340 -0.001 0.000 0.220 50 L C 1.744 178.512 176.870 -0.170 0.000 1.133 50 L CA 0.801 55.548 54.840 -0.155 0.000 0.798 50 L CB -0.420 41.495 42.059 -0.242 0.000 0.922 50 L HN 0.199 nan 8.230 nan 0.000 0.445 51 Y N -0.882 119.373 120.300 -0.075 0.000 2.574 51 Y HA -0.162 4.388 4.550 -0.000 0.000 0.294 51 Y C 1.999 177.865 175.900 -0.056 0.000 1.142 51 Y CA 0.375 58.438 58.100 -0.061 0.000 1.314 51 Y CB -0.090 38.336 38.460 -0.058 0.000 0.991 51 Y HN 0.100 nan 8.280 nan 0.000 0.555 52 L N -0.475 120.788 121.223 0.067 0.000 2.478 52 L HA -0.057 4.282 4.340 -0.001 0.000 0.223 52 L C 0.368 177.230 176.870 -0.014 0.000 1.140 52 L CA 0.842 55.694 54.840 0.021 0.000 0.842 52 L CB -0.568 41.492 42.059 0.002 0.000 0.953 52 L HN 0.009 nan 8.230 nan 0.000 0.452 53 D N -0.611 119.766 120.400 -0.037 0.000 2.313 53 D HA 0.366 5.006 4.640 -0.001 0.000 0.247 53 D C 0.541 176.813 176.300 -0.047 0.000 1.094 53 D CA 0.143 54.109 54.000 -0.057 0.000 0.925 53 D CB 1.276 42.026 40.800 -0.084 0.000 1.188 53 D HN 0.092 nan 8.370 nan 0.000 0.430 54 G N -0.012 108.760 108.800 -0.047 0.000 2.562 54 G HA2 0.186 4.145 3.960 -0.001 0.000 0.275 54 G HA3 0.186 4.145 3.960 -0.001 0.000 0.275 54 G C 0.722 175.594 174.900 -0.047 0.000 1.196 54 G CA -0.512 44.564 45.100 -0.040 0.000 0.908 54 G HN 0.534 nan 8.290 nan 0.000 0.524 55 N N -1.435 117.240 118.700 -0.041 0.000 2.236 55 N HA 0.285 5.025 4.740 -0.001 0.000 0.196 55 N C 1.321 176.810 175.510 -0.035 0.000 1.114 55 N CA 0.966 53.991 53.050 -0.041 0.000 0.859 55 N CB 0.577 39.044 38.487 -0.033 0.000 0.982 55 N HN 1.126 nan 8.380 nan 0.000 0.493 56 A N -0.270 122.529 122.820 -0.035 0.000 3.420 56 A HA -0.323 3.996 4.320 -0.001 0.000 0.269 56 A C 1.634 179.201 177.584 -0.029 0.000 1.122 56 A CA 1.424 53.445 52.037 -0.028 0.000 1.023 56 A CB -1.805 17.180 19.000 -0.025 0.000 1.099 56 A HN 0.303 nan 8.150 nan 0.000 0.860 57 R N -0.414 120.067 120.500 -0.033 0.000 2.152 57 R HA -0.075 4.264 4.340 -0.001 0.000 0.232 57 R C 1.699 177.983 176.300 -0.026 0.000 1.117 57 R CA 1.723 57.802 56.100 -0.034 0.000 0.981 57 R CB -0.385 29.896 30.300 -0.032 0.000 0.870 57 R HN 0.884 nan 8.270 nan 0.000 0.451 58 Q N 0.276 120.039 119.800 -0.061 0.000 2.247 58 Q HA 0.083 4.423 4.340 -0.001 0.000 0.204 58 Q C -0.100 175.972 176.000 0.120 0.000 0.872 58 Q CA -0.288 55.480 55.803 -0.058 0.000 0.951 58 Q CB 0.361 28.833 28.738 -0.443 0.000 1.099 58 Q HN 0.113 nan 8.270 nan 0.000 0.501 59 N N 1.147 119.867 118.700 0.034 0.000 2.414 59 N HA 0.097 4.836 4.740 -0.001 0.000 0.256 59 N C -0.155 175.339 175.510 -0.027 0.000 1.029 59 N CA 0.069 53.142 53.050 0.038 0.000 0.948 59 N CB 0.758 39.258 38.487 0.021 0.000 1.102 59 N HN 0.208 nan 8.380 nan 0.000 0.496 60 L N 2.699 123.905 121.223 -0.028 0.000 2.818 60 L HA 0.303 4.642 4.340 -0.001 0.000 0.243 60 L C 1.579 178.387 176.870 -0.104 0.000 1.185 60 L CA -0.172 54.575 54.840 -0.156 0.000 0.988 60 L CB 0.179 42.105 42.059 -0.221 0.000 1.292 60 L HN 0.495 nan 8.230 nan 0.000 0.519 61 A N -0.641 122.164 122.820 -0.025 0.000 1.924 61 A HA 0.049 4.369 4.320 -0.001 0.000 0.211 61 A C 1.356 178.928 177.584 -0.021 0.000 1.198 61 A CA 0.587 52.629 52.037 0.008 0.000 0.657 61 A CB -0.005 19.065 19.000 0.117 0.000 0.852 61 A HN 0.244 nan 8.150 nan 0.000 0.454 62 T N -1.421 113.158 114.554 0.042 0.000 2.898 62 T HA 0.343 4.692 4.350 -0.001 0.000 0.301 62 T C 0.307 174.981 174.700 -0.044 0.000 1.049 62 T CA -0.088 62.071 62.100 0.099 0.000 1.095 62 T CB 0.047 68.991 68.868 0.127 0.000 0.976 62 T HN 0.187 nan 8.240 nan 0.000 0.539 63 F N 1.231 121.053 119.950 -0.213 0.000 2.714 63 F HA 0.289 4.816 4.527 -0.001 0.000 0.294 63 F C 1.677 177.295 175.800 -0.304 0.000 1.120 63 F CA -0.545 57.286 58.000 -0.283 0.000 1.398 63 F CB -0.162 38.630 39.000 -0.347 0.000 1.120 63 F HN 0.438 nan 8.300 nan 0.000 0.589 64 C N 1.475 120.762 119.300 -0.023 0.000 2.604 64 C HA 0.225 4.685 4.460 -0.001 0.000 0.396 64 C C 0.681 175.629 174.990 -0.070 0.000 1.282 64 C CA -1.204 57.778 59.018 -0.060 0.000 2.292 64 C CB 0.120 27.797 27.740 -0.104 0.000 2.633 64 C HN 0.199 nan 8.230 nan 0.000 0.620 65 Q N 1.456 121.230 119.800 -0.042 0.000 2.286 65 Q HA 0.113 4.452 4.340 -0.001 0.000 0.290 65 Q C 1.066 177.069 176.000 0.005 0.000 1.049 65 Q CA 0.794 56.593 55.803 -0.007 0.000 0.923 65 Q CB 0.543 29.303 28.738 0.037 0.000 1.183 65 Q HN 1.012 nan 8.270 nan 0.000 0.383 66 T N -2.397 112.182 114.554 0.043 0.000 3.087 66 T HA 0.113 4.463 4.350 -0.001 0.000 0.283 66 T C -0.127 174.640 174.700 0.111 0.000 0.956 66 T CA -0.550 61.574 62.100 0.041 0.000 0.894 66 T CB 0.028 68.904 68.868 0.013 0.000 1.160 66 T HN 0.450 nan 8.240 nan 0.000 0.532 67 W N 3.260 124.538 121.300 -0.036 0.000 2.316 67 W HA 0.538 5.197 4.660 -0.001 0.000 0.311 67 W C -1.110 175.421 176.519 0.019 0.000 1.217 67 W CA -0.849 56.486 57.345 -0.017 0.000 1.199 67 W CB 0.678 30.126 29.460 -0.021 0.000 1.202 67 W HN 0.022 nan 8.180 nan 0.000 0.528 68 D N 4.340 124.380 120.400 -0.600 0.000 2.198 68 D HA 0.064 4.704 4.640 -0.001 0.000 0.245 68 D C -1.081 174.665 176.300 -0.924 0.000 1.079 68 D CA 0.118 53.828 54.000 -0.483 0.000 0.854 68 D CB 1.603 42.264 40.800 -0.232 0.000 1.148 68 D HN 0.292 nan 8.370 nan 0.000 0.456 69 D N 1.490 121.622 120.400 -0.448 0.000 2.593 69 D HA 0.025 4.665 4.640 -0.001 0.000 0.251 69 D C 0.719 176.952 176.300 -0.111 0.000 1.140 69 D CA -0.460 53.306 54.000 -0.391 0.000 0.855 69 D CB 1.696 42.410 40.800 -0.144 0.000 1.267 69 D HN 0.390 nan 8.370 nan 0.000 0.532 70 E N 3.082 123.183 120.200 -0.164 0.000 2.118 70 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 70 E C 0.891 177.440 176.600 -0.086 0.000 0.992 70 E CA 1.293 57.617 56.400 -0.127 0.000 0.804 70 E CB 0.249 29.869 29.700 -0.132 0.000 0.741 70 E HN 0.365 nan 8.360 nan 0.000 0.458 71 N N -0.055 118.561 118.700 -0.140 0.000 2.188 71 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 71 N C 1.821 177.115 175.510 -0.361 0.000 1.018 71 N CA 1.174 54.055 53.050 -0.280 0.000 0.858 71 N CB -0.188 38.027 38.487 -0.455 0.000 0.989 71 N HN 0.087 nan 8.380 nan 0.000 0.426 72 V N 1.393 121.129 119.914 -0.297 0.000 2.427 72 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 72 V C 2.125 178.121 176.094 -0.163 0.000 1.051 72 V CA 1.326 63.485 62.300 -0.235 0.000 1.048 72 V CB -0.596 31.151 31.823 -0.127 0.000 0.666 72 V HN 0.416 nan 8.190 nan 0.000 0.456 73 H N 0.526 119.496 119.070 -0.167 0.000 2.352 73 H HA -0.159 4.396 4.556 -0.001 0.000 0.299 73 H C 2.430 177.689 175.328 -0.114 0.000 1.097 73 H CA 1.906 57.876 56.048 -0.129 0.000 1.311 73 H CB 0.118 29.803 29.762 -0.130 0.000 1.377 73 H HN 0.420 nan 8.280 nan 0.000 0.504 74 K N 0.395 120.793 120.400 -0.004 0.000 2.057 74 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 74 K C 2.437 179.002 176.600 -0.059 0.000 1.050 74 K CA 0.693 56.957 56.287 -0.039 0.000 0.935 74 K CB -0.006 32.459 32.500 -0.059 0.000 0.715 74 K HN 0.137 nan 8.250 nan 0.000 0.439 75 L N 0.298 121.462 121.223 -0.099 0.000 2.056 75 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 75 L C 2.475 179.310 176.870 -0.058 0.000 1.078 75 L CA 0.783 55.576 54.840 -0.078 0.000 0.749 75 L CB -0.309 41.684 42.059 -0.110 0.000 0.901 75 L HN 0.260 nan 8.230 nan 0.000 0.433 76 M N -0.618 118.934 119.600 -0.081 0.000 2.132 76 M HA -0.219 4.261 4.480 -0.001 0.000 0.263 76 M C 1.903 178.168 176.300 -0.058 0.000 1.065 76 M CA 1.638 56.891 55.300 -0.079 0.000 1.122 76 M CB -1.076 31.448 32.600 -0.126 0.000 1.365 76 M HN 0.216 nan 8.290 nan 0.000 0.411 77 D N 0.492 120.864 120.400 -0.046 0.000 2.117 77 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 77 D C 2.045 178.331 176.300 -0.023 0.000 0.987 77 D CA 1.028 55.011 54.000 -0.029 0.000 0.829 77 D CB -0.011 40.780 40.800 -0.015 0.000 0.961 77 D HN 0.309 nan 8.370 nan 0.000 0.460 78 L N -0.322 120.888 121.223 -0.021 0.000 2.275 78 L HA -0.025 4.314 4.340 -0.001 0.000 0.215 78 L C 1.606 178.471 176.870 -0.009 0.000 1.119 78 L CA 0.740 55.575 54.840 -0.008 0.000 0.790 78 L CB -0.031 42.027 42.059 -0.001 0.000 0.919 78 L HN -0.005 nan 8.230 nan 0.000 0.443 79 S N -0.783 114.902 115.700 -0.025 0.000 2.554 79 S HA 0.139 4.608 4.470 -0.001 0.000 0.226 79 S C 1.643 176.205 174.600 -0.065 0.000 0.980 79 S CA -0.294 57.880 58.200 -0.042 0.000 0.939 79 S CB 0.252 63.430 63.200 -0.036 0.000 0.832 79 S HN 0.299 nan 8.310 nan 0.000 0.486 80 I N 2.109 122.650 120.570 -0.049 0.000 2.315 80 I HA -0.238 3.931 4.170 -0.001 0.000 0.251 80 I C 0.770 176.851 176.117 -0.060 0.000 1.125 80 I CA 1.306 62.577 61.300 -0.048 0.000 1.392 80 I CB 0.112 38.093 38.000 -0.030 0.000 1.065 80 I HN 0.204 nan 8.210 nan 0.000 0.424 81 N N 0.772 119.429 118.700 -0.071 0.000 2.184 81 N HA 0.110 4.849 4.740 -0.001 0.000 0.206 81 N C -0.364 174.977 175.510 -0.283 0.000 1.151 81 N CA 0.106 53.102 53.050 -0.089 0.000 0.878 81 N CB 0.321 38.807 38.487 -0.002 0.000 1.014 81 N HN 0.291 nan 8.380 nan 0.000 0.512 82 K N 1.726 121.897 120.400 -0.381 0.000 2.315 82 K HA 0.100 4.419 4.320 -0.001 0.000 0.291 82 K C -0.082 176.132 176.600 -0.643 0.000 1.074 82 K CA -0.289 55.504 56.287 -0.824 0.000 0.936 82 K CB 0.278 32.546 32.500 -0.387 0.000 1.049 82 K HN -0.081 nan 8.250 nan 0.000 0.471 83 N N 2.847 121.022 118.700 -0.875 0.000 2.401 83 N HA -0.044 4.695 4.740 -0.001 0.000 0.255 83 N C 0.415 175.887 175.510 -0.063 0.000 1.110 83 N CA -0.354 52.548 53.050 -0.247 0.000 0.949 83 N CB 0.349 38.812 38.487 -0.040 0.000 1.110 83 N HN 0.619 nan 8.380 nan 0.000 0.490 84 W N 4.956 126.164 121.300 -0.154 0.000 2.325 84 W HA -0.179 4.480 4.660 -0.001 0.000 0.299 84 W C 1.422 177.888 176.519 -0.088 0.000 1.215 84 W CA 0.879 58.161 57.345 -0.104 0.000 1.244 84 W CB -0.097 29.303 29.460 -0.101 0.000 1.140 84 W HN 0.634 nan 8.180 nan 0.000 0.523 85 I N 0.420 120.902 120.570 -0.148 0.000 3.226 85 I HA -0.032 4.137 4.170 -0.001 0.000 0.277 85 I C 0.511 176.513 176.117 -0.192 0.000 1.243 85 I CA 0.940 61.988 61.300 -0.420 0.000 1.459 85 I CB -0.522 37.107 38.000 -0.620 0.000 1.093 85 I HN -0.223 nan 8.210 nan 0.000 0.453 86 D N 0.873 121.265 120.400 -0.014 0.000 2.522 86 D HA 0.032 4.672 4.640 -0.001 0.000 0.218 86 D C 0.956 177.306 176.300 0.082 0.000 1.149 86 D CA 0.016 54.121 54.000 0.175 0.000 0.981 86 D CB 0.455 41.430 40.800 0.291 0.000 1.041 86 D HN 0.091 nan 8.370 nan 0.000 0.518 87 K N 1.868 122.158 120.400 -0.182 0.000 2.362 87 K HA -0.122 4.198 4.320 -0.001 0.000 0.200 87 K C 1.492 177.959 176.600 -0.220 0.000 1.046 87 K CA 0.355 56.415 56.287 -0.378 0.000 0.952 87 K CB 0.418 32.412 32.500 -0.843 0.000 0.753 87 K HN 0.544 nan 8.250 nan 0.000 0.466 88 E N 1.364 121.530 120.200 -0.057 0.000 2.021 88 E HA -0.184 4.165 4.350 -0.001 0.000 0.189 88 E C 1.785 178.331 176.600 -0.090 0.000 0.980 88 E CA 0.935 57.335 56.400 0.000 0.000 0.803 88 E CB 0.161 29.952 29.700 0.151 0.000 0.766 88 E HN 0.130 nan 8.360 nan 0.000 0.449 89 E N -0.531 119.572 120.200 -0.163 0.000 2.216 89 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 89 E C -0.222 175.961 176.600 -0.694 0.000 0.988 89 E CA 0.892 57.011 56.400 -0.468 0.000 0.834 89 E CB 0.088 29.387 29.700 -0.668 0.000 0.772 89 E HN 0.310 nan 8.360 nan 0.000 0.479 90 Y N 0.078 120.361 120.300 -0.029 0.000 2.553 90 Y HA 0.305 4.855 4.550 -0.001 0.000 0.369 90 Y C -1.830 174.029 175.900 -0.068 0.000 0.964 90 Y CA -2.164 55.915 58.100 -0.035 0.000 1.156 90 Y CB 1.071 39.516 38.460 -0.024 0.000 1.218 90 Y HN 0.094 nan 8.280 nan 0.000 0.630 91 P HA -0.211 nan 4.420 nan 0.000 0.218 91 P C 1.377 178.663 177.300 -0.024 0.000 1.149 91 P CA 1.286 64.359 63.100 -0.045 0.000 0.817 91 P CB 0.708 32.373 31.700 -0.059 0.000 0.785 92 Q N 0.514 120.321 119.800 0.012 0.000 2.083 92 Q HA -0.039 4.300 4.340 -0.001 0.000 0.198 92 Q C 2.425 178.431 176.000 0.009 0.000 0.969 92 Q CA 1.693 57.502 55.803 0.010 0.000 0.838 92 Q CB -1.069 27.688 28.738 0.032 0.000 0.900 92 Q HN 0.075 nan 8.270 nan 0.000 0.436 93 S N 0.118 115.847 115.700 0.048 0.000 2.370 93 S HA -0.177 4.293 4.470 -0.001 0.000 0.226 93 S C 1.865 176.472 174.600 0.012 0.000 1.033 93 S CA 1.092 59.321 58.200 0.048 0.000 1.011 93 S CB -0.556 62.689 63.200 0.075 0.000 0.852 93 S HN 0.591 nan 8.310 nan 0.000 0.457 94 A N 1.468 124.268 122.820 -0.033 0.000 1.902 94 A HA 0.123 4.442 4.320 -0.001 0.000 0.217 94 A C 2.363 179.907 177.584 -0.068 0.000 1.181 94 A CA 1.699 53.678 52.037 -0.098 0.000 0.623 94 A CB -1.106 17.790 19.000 -0.173 0.000 0.818 94 A HN 0.517 nan 8.150 nan 0.000 0.443 95 A N -0.067 122.713 122.820 -0.065 0.000 1.902 95 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 95 A C 2.118 179.641 177.584 -0.102 0.000 1.181 95 A CA 1.577 53.572 52.037 -0.069 0.000 0.623 95 A CB -0.616 18.348 19.000 -0.060 0.000 0.818 95 A HN 0.501 nan 8.150 nan 0.000 0.443 96 I N -0.431 120.057 120.570 -0.136 0.000 2.286 96 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 96 I C 2.268 178.306 176.117 -0.133 0.000 1.115 96 I CA 1.624 62.749 61.300 -0.291 0.000 1.392 96 I CB -0.337 37.499 38.000 -0.273 0.000 1.065 96 I HN 0.316 nan 8.210 nan 0.000 0.418 97 D N 1.164 121.586 120.400 0.037 0.000 2.104 97 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 97 D C 2.251 178.661 176.300 0.182 0.000 0.994 97 D CA 1.454 55.585 54.000 0.218 0.000 0.830 97 D CB -0.104 40.863 40.800 0.278 0.000 0.959 97 D HN 0.234 nan 8.370 nan 0.000 0.452 98 L N -0.191 121.079 121.223 0.079 0.000 2.131 98 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 98 L C 2.727 179.615 176.870 0.031 0.000 1.092 98 L CA 0.911 55.788 54.840 0.063 0.000 0.759 98 L CB -0.287 41.783 42.059 0.018 0.000 0.903 98 L HN 0.022 nan 8.230 nan 0.000 0.435 99 R N -1.024 119.463 120.500 -0.021 0.000 2.075 99 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 99 R C 2.436 178.764 176.300 0.048 0.000 1.126 99 R CA 1.559 57.653 56.100 -0.011 0.000 0.963 99 R CB -0.667 29.571 30.300 -0.103 0.000 0.858 99 R HN 0.385 nan 8.270 nan 0.000 0.435 100 C N 0.076 119.410 119.300 0.057 0.000 2.432 100 C HA -0.078 4.381 4.460 -0.001 0.000 0.277 100 C C 2.722 177.598 174.990 -0.190 0.000 1.249 100 C CA 0.531 59.569 59.018 0.035 0.000 1.725 100 C CB -0.637 27.100 27.740 -0.004 0.000 2.028 100 C HN 0.300 nan 8.230 nan 0.000 0.477 101 V N 1.817 121.684 119.914 -0.079 0.000 2.287 101 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 101 V C 2.254 178.303 176.094 -0.074 0.000 1.053 101 V CA 2.122 64.403 62.300 -0.032 0.000 1.027 101 V CB -0.687 31.236 31.823 0.166 0.000 0.646 101 V HN 0.549 nan 8.190 nan 0.000 0.447 102 N N -0.254 118.421 118.700 -0.041 0.000 2.120 102 N HA -0.117 4.623 4.740 -0.001 0.000 0.188 102 N C 1.824 177.255 175.510 -0.132 0.000 1.024 102 N CA 1.619 54.633 53.050 -0.060 0.000 0.852 102 N CB -0.292 38.178 38.487 -0.029 0.000 1.003 102 N HN 0.452 nan 8.380 nan 0.000 0.424 103 M N 0.050 119.562 119.600 -0.148 0.000 2.132 103 M HA -0.095 4.385 4.480 -0.001 0.000 0.263 103 M C 2.113 178.151 176.300 -0.436 0.000 1.065 103 M CA 1.035 56.182 55.300 -0.254 0.000 1.122 103 M CB -0.198 32.265 32.600 -0.229 0.000 1.365 103 M HN -0.104 nan 8.290 nan 0.000 0.411 104 V N 0.430 120.045 119.914 -0.499 0.000 2.358 104 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 104 V C 2.657 178.296 176.094 -0.758 0.000 1.047 104 V CA 1.941 63.767 62.300 -0.790 0.000 1.035 104 V CB -1.200 30.095 31.823 -0.881 0.000 0.658 104 V HN 0.506 nan 8.190 nan 0.000 0.452 105 A N 0.365 122.961 122.820 -0.374 0.000 1.908 105 A HA -0.317 4.002 4.320 -0.001 0.000 0.218 105 A C 2.052 179.553 177.584 -0.139 0.000 1.181 105 A CA 2.271 54.232 52.037 -0.127 0.000 0.627 105 A CB -0.742 18.225 19.000 -0.055 0.000 0.818 105 A HN 0.625 nan 8.150 nan 0.000 0.445 106 D N -0.635 119.632 120.400 -0.221 0.000 2.117 106 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 106 D C 1.710 177.809 176.300 -0.334 0.000 0.987 106 D CA 1.297 55.158 54.000 -0.231 0.000 0.829 106 D CB -0.244 40.428 40.800 -0.213 0.000 0.961 106 D HN 0.240 nan 8.370 nan 0.000 0.460 107 L N -0.471 120.500 121.223 -0.420 0.000 2.131 107 L HA -0.059 4.280 4.340 -0.001 0.000 0.210 107 L C 1.122 177.832 176.870 -0.267 0.000 1.092 107 L CA 1.201 55.766 54.840 -0.459 0.000 0.759 107 L CB -0.383 41.298 42.059 -0.630 0.000 0.903 107 L HN 0.245 nan 8.230 nan 0.000 0.435 108 W N -0.635 120.512 121.300 -0.255 0.000 3.330 108 W HA 0.234 4.893 4.660 -0.001 0.000 0.348 108 W C 0.528 177.023 176.519 -0.041 0.000 1.205 108 W CA -0.166 57.028 57.345 -0.251 0.000 1.841 108 W CB -1.371 27.916 29.460 -0.289 0.000 1.084 108 W HN 0.421 nan 8.180 nan 0.000 0.665 109 H N -1.415 117.702 119.070 0.078 0.000 2.862 109 H HA -0.108 4.447 4.556 -0.001 0.000 0.290 109 H C 0.939 176.333 175.328 0.110 0.000 1.211 109 H CA 0.475 56.545 56.048 0.037 0.000 1.140 109 H CB -1.545 28.183 29.762 -0.057 0.000 1.341 109 H HN 0.070 nan 8.280 nan 0.000 0.392 110 A N 0.598 123.530 122.820 0.187 0.000 2.498 110 A HA 0.396 4.715 4.320 -0.001 0.000 0.239 110 A C -1.539 175.967 177.584 -0.130 0.000 1.068 110 A CA -0.891 51.039 52.037 -0.178 0.000 0.766 110 A CB 0.250 19.047 19.000 -0.338 0.000 1.003 110 A HN 0.164 nan 8.150 nan 0.000 0.497 111 P HA 0.223 nan 4.420 nan 0.000 0.267 111 P C -0.121 177.130 177.300 -0.082 0.000 1.200 111 P CA 0.424 63.470 63.100 -0.090 0.000 0.772 111 P CB 0.473 32.118 31.700 -0.091 0.000 0.855 112 A N 4.809 127.598 122.820 -0.051 0.000 2.548 112 A HA 0.244 4.563 4.320 -0.001 0.000 0.247 112 A C -1.605 175.954 177.584 -0.041 0.000 1.067 112 A CA -0.687 51.323 52.037 -0.044 0.000 0.757 112 A CB -1.145 17.837 19.000 -0.030 0.000 0.996 112 A HN 0.425 nan 8.150 nan 0.000 0.504 113 P HA 0.139 nan 4.420 nan 0.000 0.276 113 P C 0.418 177.706 177.300 -0.020 0.000 1.230 113 P CA -0.412 62.671 63.100 -0.028 0.000 0.776 113 P CB 1.238 32.926 31.700 -0.021 0.000 0.888 114 K N 3.108 123.498 120.400 -0.016 0.000 2.009 114 K HA -0.193 4.126 4.320 -0.001 0.000 0.210 114 K C 1.346 177.940 176.600 -0.010 0.000 1.049 114 K CA 2.012 58.292 56.287 -0.013 0.000 0.929 114 K CB -0.179 32.314 32.500 -0.011 0.000 0.714 114 K HN 0.498 nan 8.250 nan 0.000 0.440 115 N N -0.634 118.062 118.700 -0.008 0.000 2.449 115 N HA 0.027 4.766 4.740 -0.001 0.000 0.191 115 N C 0.854 176.361 175.510 -0.005 0.000 1.161 115 N CA 0.961 54.008 53.050 -0.005 0.000 0.863 115 N CB 0.380 38.865 38.487 -0.003 0.000 0.980 115 N HN 0.416 nan 8.380 nan 0.000 0.458 116 G N -1.024 107.771 108.800 -0.007 0.000 2.179 116 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 116 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 116 G C -0.219 174.678 174.900 -0.004 0.000 0.977 116 G CA 0.479 45.575 45.100 -0.007 0.000 0.641 116 G HN 0.706 nan 8.290 nan 0.000 0.533 117 Q N 0.442 120.243 119.800 0.002 0.000 2.321 117 Q HA 0.776 5.116 4.340 -0.001 0.000 0.270 117 Q C 0.186 176.199 176.000 0.022 0.000 1.032 117 Q CA 0.318 56.128 55.803 0.012 0.000 0.784 117 Q CB 1.432 30.181 28.738 0.019 0.000 1.264 117 Q HN 1.170 nan 8.270 nan 0.000 0.448 118 A N 2.911 125.746 122.820 0.025 0.000 2.425 118 A HA 0.442 4.762 4.320 -0.001 0.000 0.242 118 A C -0.515 177.130 177.584 0.102 0.000 1.077 118 A CA -0.376 51.684 52.037 0.038 0.000 0.781 118 A CB 0.470 19.483 19.000 0.022 0.000 1.020 118 A HN 0.605 nan 8.150 nan 0.000 0.494 119 V N 2.061 122.058 119.914 0.138 0.000 2.385 119 V HA 0.641 4.761 4.120 -0.001 0.000 0.269 119 V C 0.836 177.198 176.094 0.447 0.000 1.043 119 V CA 0.947 63.392 62.300 0.242 0.000 0.906 119 V CB 0.015 31.968 31.823 0.217 0.000 0.995 119 V HN 1.487 nan 8.190 nan 0.000 0.467 120 G N 3.105 112.206 108.800 0.501 0.000 2.322 120 G HA2 0.556 4.516 3.960 -0.001 0.000 0.295 120 G HA3 0.556 4.516 3.960 -0.001 0.000 0.295 120 G C -1.052 174.191 174.900 0.573 0.000 1.369 120 G CA 0.095 45.584 45.100 0.648 0.000 0.821 120 G HN 0.725 nan 8.290 nan 0.000 0.536 121 T N -0.703 114.205 114.554 0.592 0.000 2.853 121 T HA 0.523 4.872 4.350 -0.001 0.000 0.311 121 T C -1.055 173.921 174.700 0.461 0.000 1.307 121 T CA -0.633 61.789 62.100 0.537 0.000 1.019 121 T CB 1.719 70.896 68.868 0.515 0.000 1.264 121 T HN 0.806 nan 8.240 nan 0.000 0.497 122 N N 1.165 120.069 118.700 0.340 0.000 2.513 122 N HA 0.532 5.271 4.740 -0.001 0.000 0.274 122 N C -0.344 174.943 175.510 -0.371 0.000 1.189 122 N CA 0.025 52.901 53.050 -0.290 0.000 0.975 122 N CB 1.399 39.650 38.487 -0.393 0.000 1.157 122 N HN 0.882 nan 8.380 nan 0.000 0.465 123 T N -0.599 113.618 114.554 -0.562 0.000 2.778 123 T HA 0.370 4.719 4.350 -0.001 0.000 0.293 123 T C 1.317 175.724 174.700 -0.488 0.000 1.144 123 T CA -0.782 61.045 62.100 -0.455 0.000 1.010 123 T CB 0.722 69.439 68.868 -0.252 0.000 1.325 123 T HN 0.253 nan 8.240 nan 0.000 0.515 124 I N 0.740 121.105 120.570 -0.341 0.000 2.617 124 I HA 0.278 4.447 4.170 -0.001 0.000 0.256 124 I C 1.434 177.477 176.117 -0.123 0.000 1.167 124 I CA 1.450 62.608 61.300 -0.237 0.000 1.469 124 I CB -1.025 36.883 38.000 -0.154 0.000 1.098 124 I HN 1.020 nan 8.210 nan 0.000 0.436 125 G N -1.433 107.287 108.800 -0.133 0.000 2.489 125 G HA2 0.191 4.150 3.960 -0.001 0.000 0.305 125 G HA3 0.191 4.150 3.960 -0.001 0.000 0.305 125 G C 0.145 175.001 174.900 -0.074 0.000 1.311 125 G CA 0.033 45.089 45.100 -0.074 0.000 0.813 125 G HN -0.164 nan 8.290 nan 0.000 0.480 126 S N -0.383 115.313 115.700 -0.006 0.000 2.423 126 S HA -0.048 4.422 4.470 -0.001 0.000 0.231 126 S C 2.599 177.162 174.600 -0.062 0.000 1.014 126 S CA 1.780 59.988 58.200 0.013 0.000 0.965 126 S CB -0.213 63.036 63.200 0.082 0.000 0.785 126 S HN 0.532 nan 8.310 nan 0.000 0.495 127 S N 1.299 116.962 115.700 -0.063 0.000 2.353 127 S HA -0.184 4.285 4.470 -0.001 0.000 0.222 127 S C 1.931 176.445 174.600 -0.144 0.000 1.035 127 S CA 1.409 59.532 58.200 -0.128 0.000 1.025 127 S CB -0.374 62.790 63.200 -0.061 0.000 0.902 127 S HN 0.685 nan 8.310 nan 0.000 0.440 128 E N 1.273 121.418 120.200 -0.092 0.000 2.077 128 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 128 E C 2.149 178.663 176.600 -0.143 0.000 0.989 128 E CA 0.998 57.341 56.400 -0.095 0.000 0.800 128 E CB -0.306 29.338 29.700 -0.094 0.000 0.746 128 E HN 0.445 nan 8.360 nan 0.000 0.452 129 A N 0.648 123.395 122.820 -0.121 0.000 1.908 129 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 129 A C 2.504 179.993 177.584 -0.158 0.000 1.181 129 A CA 1.577 53.562 52.037 -0.087 0.000 0.627 129 A CB -1.047 17.955 19.000 0.003 0.000 0.818 129 A HN 0.556 nan 8.150 nan 0.000 0.445 130 C N -0.741 118.401 119.300 -0.263 0.000 2.429 130 C HA -0.110 4.349 4.460 -0.001 0.000 0.277 130 C C 2.915 177.436 174.990 -0.783 0.000 1.262 130 C CA 1.308 59.980 59.018 -0.578 0.000 1.733 130 C CB -1.023 26.140 27.740 -0.961 0.000 2.010 130 C HN 0.590 nan 8.230 nan 0.000 0.483 131 M N 0.357 119.621 119.600 -0.559 0.000 2.159 131 M HA -0.071 4.409 4.480 -0.001 0.000 0.263 131 M C 2.061 178.114 176.300 -0.412 0.000 1.063 131 M CA 1.592 56.610 55.300 -0.471 0.000 1.110 131 M CB -1.272 31.242 32.600 -0.143 0.000 1.374 131 M HN 0.401 nan 8.290 nan 0.000 0.411 132 L N -0.582 120.479 121.223 -0.271 0.000 2.056 132 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 132 L C 2.721 179.724 176.870 0.222 0.000 1.078 132 L CA 1.334 56.090 54.840 -0.139 0.000 0.749 132 L CB -1.367 40.541 42.059 -0.252 0.000 0.901 132 L HN 0.359 nan 8.230 nan 0.000 0.433 133 G N -0.284 108.523 108.800 0.011 0.000 2.422 133 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.218 133 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.218 133 G C 1.573 176.422 174.900 -0.085 0.000 1.146 133 G CA 0.739 45.843 45.100 0.006 0.000 0.769 133 G HN 0.485 nan 8.290 nan 0.000 0.547 134 G N 0.587 109.141 108.800 -0.409 0.000 2.402 134 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.216 134 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.216 134 G C 1.876 176.723 174.900 -0.088 0.000 1.162 134 G CA 0.852 45.576 45.100 -0.627 0.000 0.777 134 G HN 0.389 nan 8.290 nan 0.000 0.539 135 M N 0.757 120.352 119.600 -0.009 0.000 2.117 135 M HA -0.039 4.440 4.480 -0.001 0.000 0.262 135 M C 3.072 179.591 176.300 0.364 0.000 1.065 135 M CA 1.423 56.837 55.300 0.191 0.000 1.114 135 M CB -0.262 32.350 32.600 0.020 0.000 1.361 135 M HN 0.335 nan 8.290 nan 0.000 0.408 136 A N 0.128 123.148 122.820 0.334 0.000 1.908 136 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 136 A C 2.130 179.949 177.584 0.391 0.000 1.181 136 A CA 1.613 53.848 52.037 0.330 0.000 0.627 136 A CB -0.619 18.671 19.000 0.484 0.000 0.818 136 A HN 0.453 nan 8.150 nan 0.000 0.445 137 M N -0.999 118.812 119.600 0.352 0.000 2.065 137 M HA -0.191 4.289 4.480 -0.001 0.000 0.259 137 M C 2.369 178.900 176.300 0.385 0.000 1.069 137 M CA 2.191 57.682 55.300 0.317 0.000 1.110 137 M CB -0.348 32.376 32.600 0.207 0.000 1.328 137 M HN 0.500 nan 8.290 nan 0.000 0.405 138 K N -0.258 120.404 120.400 0.438 0.000 2.063 138 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 138 K C 1.990 178.898 176.600 0.514 0.000 1.048 138 K CA 1.466 58.040 56.287 0.479 0.000 0.928 138 K CB -0.160 32.647 32.500 0.511 0.000 0.713 138 K HN 0.461 nan 8.250 nan 0.000 0.442 139 W N 1.329 122.787 121.300 0.263 0.000 2.381 139 W HA -0.133 4.527 4.660 -0.001 0.000 0.301 139 W C 2.095 178.714 176.519 0.166 0.000 1.205 139 W CA 1.005 58.464 57.345 0.191 0.000 1.285 139 W CB -0.060 29.465 29.460 0.109 0.000 1.133 139 W HN 0.187 nan 8.180 nan 0.000 0.521 140 R N -0.953 119.780 120.500 0.389 0.000 2.081 140 R HA -0.220 4.120 4.340 -0.001 0.000 0.235 140 R C 1.987 178.424 176.300 0.229 0.000 1.131 140 R CA 1.976 58.233 56.100 0.262 0.000 0.960 140 R CB -1.295 29.157 30.300 0.253 0.000 0.856 140 R HN 0.224 nan 8.270 nan 0.000 0.436 141 W N 2.094 123.462 121.300 0.113 0.000 2.358 141 W HA -0.171 4.488 4.660 -0.001 0.000 0.303 141 W C 2.296 178.833 176.519 0.030 0.000 1.208 141 W CA 1.300 58.690 57.345 0.075 0.000 1.274 141 W CB -0.168 29.346 29.460 0.090 0.000 1.138 141 W HN -0.109 nan 8.180 nan 0.000 0.515 142 R N 0.658 121.137 120.500 -0.036 0.000 2.081 142 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 142 R C 2.290 178.380 176.300 -0.351 0.000 1.131 142 R CA 2.066 57.928 56.100 -0.397 0.000 0.960 142 R CB -0.273 29.898 30.300 -0.216 0.000 0.856 142 R HN 0.131 nan 8.270 nan 0.000 0.436 143 K N -0.366 119.931 120.400 -0.171 0.000 2.097 143 K HA -0.146 4.173 4.320 -0.001 0.000 0.205 143 K C 2.208 178.720 176.600 -0.145 0.000 1.050 143 K CA 1.184 57.399 56.287 -0.120 0.000 0.938 143 K CB -0.159 32.328 32.500 -0.020 0.000 0.718 143 K HN 0.139 nan 8.250 nan 0.000 0.442 144 R N 0.619 121.024 120.500 -0.158 0.000 2.081 144 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 144 R C 2.141 178.303 176.300 -0.230 0.000 1.131 144 R CA 1.337 57.348 56.100 -0.148 0.000 0.960 144 R CB 0.044 30.285 30.300 -0.098 0.000 0.856 144 R HN 0.104 nan 8.270 nan 0.000 0.436 145 M N 0.509 119.856 119.600 -0.422 0.000 2.156 145 M HA -0.083 4.397 4.480 -0.001 0.000 0.264 145 M C 1.860 177.994 176.300 -0.276 0.000 1.067 145 M CA 1.564 56.609 55.300 -0.425 0.000 1.131 145 M CB -0.856 31.286 32.600 -0.763 0.000 1.368 145 M HN 0.172 nan 8.290 nan 0.000 0.416 146 E N 0.653 120.692 120.200 -0.268 0.000 2.118 146 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 146 E C 2.108 178.635 176.600 -0.122 0.000 0.992 146 E CA 1.371 57.666 56.400 -0.174 0.000 0.804 146 E CB -0.197 29.409 29.700 -0.156 0.000 0.741 146 E HN 0.501 nan 8.360 nan 0.000 0.458 147 A N 1.621 124.371 122.820 -0.116 0.000 1.877 147 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 147 A C 2.300 179.841 177.584 -0.072 0.000 1.186 147 A CA 1.595 53.584 52.037 -0.079 0.000 0.620 147 A CB -0.535 18.425 19.000 -0.068 0.000 0.822 147 A HN 0.272 nan 8.150 nan 0.000 0.443 148 A N -0.872 121.897 122.820 -0.086 0.000 2.261 148 A HA 0.422 4.742 4.320 -0.001 0.000 0.208 148 A C 1.457 179.001 177.584 -0.067 0.000 1.223 148 A CA 0.888 52.884 52.037 -0.069 0.000 0.833 148 A CB -1.513 17.446 19.000 -0.069 0.000 0.830 148 A HN 1.971 nan 8.150 nan 0.000 0.483 149 G N 0.115 108.870 108.800 -0.075 0.000 2.363 149 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.286 149 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.286 149 G C -0.171 174.690 174.900 -0.065 0.000 0.975 149 G CA 0.871 45.932 45.100 -0.065 0.000 1.309 149 G HN 0.653 nan 8.290 nan 0.000 0.491 150 K N 0.293 120.638 120.400 -0.091 0.000 2.508 150 K HA 0.496 4.815 4.320 -0.001 0.000 0.260 150 K C -2.669 173.874 176.600 -0.095 0.000 0.949 150 K CA -2.210 54.031 56.287 -0.077 0.000 0.834 150 K CB 2.398 34.852 32.500 -0.075 0.000 1.365 150 K HN 0.016 nan 8.250 nan 0.000 0.437 151 P HA -0.022 nan 4.420 nan 0.000 0.267 151 P C 0.012 177.293 177.300 -0.031 0.000 1.200 151 P CA 0.038 63.127 63.100 -0.019 0.000 0.772 151 P CB 0.446 32.164 31.700 0.031 0.000 0.855 152 T N -3.364 111.183 114.554 -0.012 0.000 3.288 152 T HA 0.088 4.438 4.350 -0.001 0.000 0.293 152 T C 0.491 175.357 174.700 0.278 0.000 1.008 152 T CA -0.316 61.808 62.100 0.040 0.000 0.929 152 T CB -0.451 68.293 68.868 -0.206 0.000 1.152 152 T HN 0.373 nan 8.240 nan 0.000 0.517 153 D N 1.303 121.822 120.400 0.199 0.000 2.349 153 D HA 0.044 4.683 4.640 -0.001 0.000 0.214 153 D C 0.564 176.954 176.300 0.150 0.000 1.063 153 D CA -0.181 53.910 54.000 0.153 0.000 0.847 153 D CB 0.127 40.979 40.800 0.087 0.000 0.933 153 D HN 0.409 nan 8.370 nan 0.000 0.513 154 K N 1.706 122.227 120.400 0.201 0.000 3.237 154 K HA 0.268 4.587 4.320 -0.001 0.000 0.197 154 K C -2.565 174.053 176.600 0.030 0.000 1.133 154 K CA -1.349 55.005 56.287 0.112 0.000 0.944 154 K CB 1.553 34.116 32.500 0.105 0.000 0.952 154 K HN 0.146 nan 8.250 nan 0.000 0.515 155 P HA 0.006 nan 4.420 nan 0.000 0.271 155 P C -1.093 176.034 177.300 -0.289 0.000 1.218 155 P CA -0.159 62.629 63.100 -0.520 0.000 0.780 155 P CB 0.817 32.123 31.700 -0.658 0.000 0.901 156 N N 1.587 120.093 118.700 -0.324 0.000 2.357 156 N HA 0.601 5.340 4.740 -0.001 0.000 0.284 156 N C -1.785 173.634 175.510 -0.152 0.000 1.236 156 N CA -0.993 51.961 53.050 -0.160 0.000 0.774 156 N CB 1.104 39.531 38.487 -0.100 0.000 1.534 156 N HN 0.234 nan 8.380 nan 0.000 0.478 157 L N 0.804 121.987 121.223 -0.067 0.000 2.381 157 L HA 0.665 5.004 4.340 -0.001 0.000 0.274 157 L C -1.537 175.283 176.870 -0.084 0.000 0.988 157 L CA -0.855 53.953 54.840 -0.054 0.000 0.824 157 L CB 1.939 44.032 42.059 0.056 0.000 1.263 157 L HN 0.546 nan 8.230 nan 0.000 0.410 158 V N 4.579 124.425 119.914 -0.114 0.000 2.427 158 V HA 0.701 4.820 4.120 -0.001 0.000 0.286 158 V C 0.102 176.103 176.094 -0.155 0.000 1.034 158 V CA -0.142 62.087 62.300 -0.118 0.000 0.893 158 V CB 1.009 32.763 31.823 -0.116 0.000 0.982 158 V HN 1.081 nan 8.190 nan 0.000 0.452 159 C N 2.467 121.682 119.300 -0.141 0.000 3.314 159 C HA 0.967 5.426 4.460 -0.001 0.000 0.344 159 C C 0.503 175.439 174.990 -0.091 0.000 1.461 159 C CA -0.094 58.825 59.018 -0.165 0.000 1.249 159 C CB 1.160 28.735 27.740 -0.274 0.000 1.632 159 C HN 0.975 nan 8.230 nan 0.000 0.452 160 G N -0.405 108.357 108.800 -0.063 0.000 2.849 160 G HA2 0.748 4.708 3.960 -0.001 0.000 0.174 160 G HA3 0.748 4.708 3.960 -0.001 0.000 0.174 160 G C -2.519 172.404 174.900 0.039 0.000 1.370 160 G CA -0.805 44.298 45.100 0.006 0.000 1.040 160 G HN 0.810 nan 8.290 nan 0.000 0.582 161 P HA 0.144 nan 4.420 nan 0.000 0.241 161 P C 0.477 177.953 177.300 0.292 0.000 1.760 161 P CA -0.103 63.097 63.100 0.166 0.000 1.081 161 P CB -0.269 31.496 31.700 0.109 0.000 1.975 162 V N -0.175 119.874 119.914 0.225 0.000 3.051 162 V HA 0.196 4.315 4.120 -0.001 0.000 0.306 162 V C 0.779 177.075 176.094 0.337 0.000 1.083 162 V CA -0.665 61.776 62.300 0.236 0.000 1.104 162 V CB 0.352 32.255 31.823 0.134 0.000 1.027 162 V HN 0.276 nan 8.190 nan 0.000 0.483 163 Q N 0.896 120.870 119.800 0.290 0.000 2.443 163 Q HA 0.230 4.570 4.340 -0.001 0.000 0.232 163 Q C 0.996 177.125 176.000 0.214 0.000 1.026 163 Q CA -0.066 55.802 55.803 0.108 0.000 0.924 163 Q CB 1.126 29.852 28.738 -0.021 0.000 1.256 163 Q HN 0.923 nan 8.270 nan 0.000 0.519 164 I N 1.542 122.147 120.570 0.059 0.000 2.530 164 I HA -0.318 3.851 4.170 -0.001 0.000 0.257 164 I C 2.250 178.417 176.117 0.084 0.000 1.179 164 I CA 1.178 62.543 61.300 0.108 0.000 1.440 164 I CB -0.027 37.946 38.000 -0.045 0.000 1.087 164 I HN 0.839 nan 8.210 nan 0.000 0.440 165 C N -1.026 118.247 119.300 -0.045 0.000 2.410 165 C HA -0.170 4.290 4.460 -0.001 0.000 0.281 165 C C 2.248 177.110 174.990 -0.213 0.000 1.318 165 C CA -0.036 58.877 59.018 -0.175 0.000 1.776 165 C CB -2.083 25.460 27.740 -0.329 0.000 1.942 165 C HN 0.682 nan 8.230 nan 0.000 0.508 166 W N -0.166 121.174 121.300 0.067 0.000 2.584 166 W HA 0.098 4.757 4.660 -0.001 0.000 0.264 166 W C 2.905 179.439 176.519 0.026 0.000 1.264 166 W CA 0.805 58.183 57.345 0.055 0.000 1.306 166 W CB -0.506 28.935 29.460 -0.031 0.000 1.110 166 W HN 0.464 nan 8.180 nan 0.000 0.606 167 H N 0.267 119.455 119.070 0.196 0.000 2.395 167 H HA -0.012 4.543 4.556 -0.001 0.000 0.299 167 H C 1.807 177.101 175.328 -0.056 0.000 1.070 167 H CA 1.198 57.298 56.048 0.088 0.000 1.356 167 H CB 0.081 29.870 29.762 0.046 0.000 1.401 167 H HN 0.224 nan 8.280 nan 0.000 0.524 168 K N 0.292 120.662 120.400 -0.049 0.000 2.057 168 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 168 K C 2.064 178.414 176.600 -0.416 0.000 1.050 168 K CA 1.024 57.000 56.287 -0.519 0.000 0.935 168 K CB -0.231 32.006 32.500 -0.439 0.000 0.715 168 K HN 0.073 nan 8.250 nan 0.000 0.439 169 F N 2.087 121.989 119.950 -0.079 0.000 2.069 169 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 169 F C 2.227 178.207 175.800 0.299 0.000 1.113 169 F CA 1.542 59.684 58.000 0.237 0.000 1.214 169 F CB -0.575 38.477 39.000 0.087 0.000 0.978 169 F HN -0.011 nan 8.300 nan 0.000 0.474 170 A N 0.341 123.193 122.820 0.053 0.000 1.892 170 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 170 A C 2.271 179.810 177.584 -0.075 0.000 1.188 170 A CA 2.155 54.167 52.037 -0.042 0.000 0.631 170 A CB -0.909 18.128 19.000 0.061 0.000 0.822 170 A HN 0.458 nan 8.150 nan 0.000 0.447 171 R N -1.520 118.934 120.500 -0.076 0.000 2.062 171 R HA -0.123 4.216 4.340 -0.001 0.000 0.231 171 R C 1.977 178.307 176.300 0.050 0.000 1.136 171 R CA 1.868 57.948 56.100 -0.034 0.000 0.948 171 R CB -0.668 29.591 30.300 -0.069 0.000 0.845 171 R HN 0.565 nan 8.270 nan 0.000 0.430 172 Y N -1.420 118.811 120.300 -0.115 0.000 2.293 172 Y HA -0.157 4.393 4.550 -0.001 0.000 0.291 172 Y C 1.367 176.951 175.900 -0.526 0.000 1.137 172 Y CA 0.217 58.100 58.100 -0.361 0.000 1.202 172 Y CB -0.390 37.741 38.460 -0.548 0.000 0.990 172 Y HN 0.236 nan 8.280 nan 0.000 0.537 173 W N 0.740 121.975 121.300 -0.108 0.000 3.102 173 W HA 0.169 4.829 4.660 -0.001 0.000 0.401 173 W C -0.384 176.051 176.519 -0.139 0.000 1.070 173 W CA -0.168 57.086 57.345 -0.153 0.000 1.921 173 W CB -0.016 29.225 29.460 -0.365 0.000 1.118 173 W HN 0.090 nan 8.180 nan 0.000 0.647 174 D N 1.037 121.448 120.400 0.018 0.000 2.735 174 D HA -0.152 4.488 4.640 -0.001 0.000 0.235 174 D C -0.434 175.869 176.300 0.005 0.000 1.175 174 D CA 0.789 54.798 54.000 0.016 0.000 0.683 174 D CB -1.467 39.354 40.800 0.035 0.000 1.008 174 D HN -0.123 nan 8.370 nan 0.000 0.416 175 V N 0.738 120.631 119.914 -0.036 0.000 2.540 175 V HA 0.172 4.291 4.120 -0.001 0.000 0.302 175 V C 0.627 176.713 176.094 -0.013 0.000 1.035 175 V CA -0.839 61.441 62.300 -0.034 0.000 0.873 175 V CB 2.240 34.045 31.823 -0.030 0.000 0.992 175 V HN 0.143 nan 8.190 nan 0.000 0.428 176 E N 3.575 123.763 120.200 -0.020 0.000 2.351 176 E HA 0.147 4.496 4.350 -0.001 0.000 0.266 176 E C -0.946 175.650 176.600 -0.006 0.000 1.031 176 E CA -0.533 55.861 56.400 -0.010 0.000 0.911 176 E CB 0.964 30.654 29.700 -0.017 0.000 0.986 176 E HN 0.517 nan 8.360 nan 0.000 0.446 177 L N 5.842 127.067 121.223 0.003 0.000 2.281 177 L HA 0.219 4.559 4.340 -0.001 0.000 0.285 177 L C -0.192 176.664 176.870 -0.023 0.000 1.074 177 L CA 0.113 54.947 54.840 -0.010 0.000 0.817 177 L CB 0.612 42.650 42.059 -0.035 0.000 1.168 177 L HN 0.476 nan 8.230 nan 0.000 0.434 178 R N 4.644 125.120 120.500 -0.040 0.000 2.790 178 R HA 0.211 4.550 4.340 -0.001 0.000 0.274 178 R C -0.613 175.657 176.300 -0.051 0.000 1.334 178 R CA -0.280 55.796 56.100 -0.040 0.000 1.543 178 R CB 0.465 30.737 30.300 -0.047 0.000 1.154 178 R HN 0.605 nan 8.270 nan 0.000 0.601 179 E N 2.842 123.020 120.200 -0.037 0.000 2.180 179 E HA 0.075 4.424 4.350 -0.001 0.000 0.283 179 E C -0.411 176.175 176.600 -0.023 0.000 1.061 179 E CA -0.745 55.635 56.400 -0.033 0.000 0.861 179 E CB 0.623 30.323 29.700 -0.000 0.000 1.056 179 E HN 0.226 nan 8.360 nan 0.000 0.407 180 I N 7.906 128.456 120.570 -0.033 0.000 2.587 180 I HA 0.062 4.231 4.170 -0.001 0.000 0.284 180 I C -2.084 174.011 176.117 -0.036 0.000 1.134 180 I CA -2.085 59.192 61.300 -0.037 0.000 1.410 180 I CB 0.375 38.349 38.000 -0.042 0.000 1.392 180 I HN 0.446 nan 8.210 nan 0.000 0.545 181 P HA 0.077 nan 4.420 nan 0.000 0.265 181 P C -0.227 177.029 177.300 -0.074 0.000 1.193 181 P CA -0.211 62.860 63.100 -0.048 0.000 0.765 181 P CB 0.409 32.084 31.700 -0.042 0.000 0.823 182 M N 4.662 124.214 119.600 -0.081 0.000 2.200 182 M HA 0.198 4.677 4.480 -0.001 0.000 0.355 182 M C 0.472 176.715 176.300 -0.095 0.000 1.283 182 M CA 0.378 55.618 55.300 -0.100 0.000 1.124 182 M CB 0.200 32.726 32.600 -0.122 0.000 1.625 182 M HN 0.368 nan 8.290 nan 0.000 0.463 183 R N 4.024 124.458 120.500 -0.110 0.000 2.774 183 R HA 0.696 5.035 4.340 -0.001 0.000 0.272 183 R C -3.153 173.096 176.300 -0.084 0.000 1.000 183 R CA -2.018 54.028 56.100 -0.090 0.000 0.906 183 R CB 0.459 30.706 30.300 -0.090 0.000 1.227 183 R HN 0.296 nan 8.270 nan 0.000 0.468 184 P HA 0.030 nan 4.420 nan 0.000 0.261 184 P C 0.457 177.729 177.300 -0.046 0.000 1.183 184 P CA 1.815 64.890 63.100 -0.041 0.000 0.761 184 P CB 0.649 32.332 31.700 -0.029 0.000 0.785 185 G N 2.478 111.261 108.800 -0.029 0.000 2.159 185 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.256 185 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.256 185 G C 0.173 175.024 174.900 -0.080 0.000 0.977 185 G CA 0.230 45.317 45.100 -0.021 0.000 0.652 185 G HN 0.639 nan 8.290 nan 0.000 0.531 186 Q N -0.695 119.001 119.800 -0.173 0.000 4.091 186 Q HA 0.327 4.666 4.340 -0.001 0.000 0.152 186 Q C 0.546 176.265 176.000 -0.468 0.000 0.856 186 Q CA -0.447 55.071 55.803 -0.476 0.000 0.802 186 Q CB -0.237 28.244 28.738 -0.429 0.000 1.506 186 Q HN 0.286 nan 8.270 nan 0.000 0.468 187 L N 2.957 124.011 121.223 -0.281 0.000 2.672 187 L HA 0.291 4.631 4.340 -0.001 0.000 0.236 187 L C -0.176 176.715 176.870 0.035 0.000 1.186 187 L CA 0.302 55.101 54.840 -0.069 0.000 0.977 187 L CB -0.641 41.468 42.059 0.084 0.000 1.203 187 L HN 0.344 nan 8.230 nan 0.000 0.448 188 F N -3.477 116.482 119.950 0.015 0.000 2.692 188 F HA 0.498 5.024 4.527 -0.001 0.000 0.320 188 F C -0.287 175.520 175.800 0.011 0.000 1.123 188 F CA -1.698 56.313 58.000 0.019 0.000 0.961 188 F CB 1.226 40.247 39.000 0.035 0.000 1.383 188 F HN -0.279 nan 8.300 nan 0.000 0.483 189 M N 3.792 123.549 119.600 0.262 0.000 2.193 189 M HA 0.201 4.681 4.480 -0.001 0.000 0.342 189 M C -0.951 175.500 176.300 0.251 0.000 1.413 189 M CA -0.265 55.119 55.300 0.140 0.000 1.191 189 M CB -0.123 32.522 32.600 0.076 0.000 1.633 189 M HN 0.728 nan 8.290 nan 0.000 0.458 190 D N 5.428 125.913 120.400 0.141 0.000 2.340 190 D HA 0.313 4.953 4.640 -0.001 0.000 0.251 190 D C -2.479 173.877 176.300 0.092 0.000 1.080 190 D CA -1.676 52.436 54.000 0.187 0.000 0.971 190 D CB 0.473 41.326 40.800 0.089 0.000 1.137 190 D HN 0.279 nan 8.370 nan 0.000 0.475 191 P HA -0.197 nan 4.420 nan 0.000 0.215 191 P C 1.505 178.805 177.300 0.001 0.000 1.157 191 P CA 1.809 64.934 63.100 0.042 0.000 0.874 191 P CB 0.168 31.902 31.700 0.057 0.000 0.790 192 K N -0.156 120.249 120.400 0.009 0.000 1.991 192 K HA -0.153 4.167 4.320 -0.001 0.000 0.212 192 K C 2.179 178.760 176.600 -0.032 0.000 1.049 192 K CA 1.510 57.791 56.287 -0.009 0.000 0.932 192 K CB -0.193 32.307 32.500 0.000 0.000 0.717 192 K HN -0.081 nan 8.250 nan 0.000 0.441 193 R N 0.178 120.658 120.500 -0.034 0.000 2.189 193 R HA -0.086 4.253 4.340 -0.001 0.000 0.223 193 R C 2.377 178.638 176.300 -0.064 0.000 1.092 193 R CA 1.322 57.394 56.100 -0.047 0.000 0.989 193 R CB -0.228 30.041 30.300 -0.052 0.000 0.876 193 R HN 0.425 nan 8.270 nan 0.000 0.457 194 M N 0.742 120.303 119.600 -0.066 0.000 2.077 194 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 194 M C 1.774 177.971 176.300 -0.171 0.000 1.070 194 M CA 1.721 56.961 55.300 -0.099 0.000 1.125 194 M CB 0.049 32.599 32.600 -0.082 0.000 1.339 194 M HN 0.004 nan 8.290 nan 0.000 0.409 195 I N 1.063 121.511 120.570 -0.203 0.000 2.208 195 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 195 I C 2.097 178.068 176.117 -0.244 0.000 1.097 195 I CA 1.731 62.822 61.300 -0.348 0.000 1.363 195 I CB -1.703 36.144 38.000 -0.254 0.000 1.051 195 I HN 0.460 nan 8.210 nan 0.000 0.413 196 E N 0.732 120.861 120.200 -0.119 0.000 2.219 196 E HA -0.181 4.168 4.350 -0.001 0.000 0.198 196 E C 1.966 178.530 176.600 -0.060 0.000 0.998 196 E CA 1.330 57.694 56.400 -0.060 0.000 0.818 196 E CB -0.089 29.588 29.700 -0.038 0.000 0.741 196 E HN 0.527 nan 8.360 nan 0.000 0.477 197 A N 0.006 122.771 122.820 -0.093 0.000 2.267 197 A HA 0.094 4.413 4.320 -0.001 0.000 0.213 197 A C 0.736 178.269 177.584 -0.086 0.000 1.192 197 A CA -0.254 51.739 52.037 -0.074 0.000 0.851 197 A CB 0.253 19.209 19.000 -0.072 0.000 0.881 197 A HN 0.171 nan 8.150 nan 0.000 0.494 198 C N 1.689 120.894 119.300 -0.158 0.000 2.463 198 C HA 0.624 5.083 4.460 -0.001 0.000 0.380 198 C C -0.003 175.020 174.990 0.056 0.000 1.264 198 C CA -0.376 58.554 59.018 -0.147 0.000 2.161 198 C CB 0.276 27.744 27.740 -0.453 0.000 2.515 198 C HN 0.760 nan 8.230 nan 0.000 0.565 199 D N -0.199 120.288 120.400 0.146 0.000 2.759 199 D HA 0.178 4.817 4.640 -0.001 0.000 0.321 199 D C 0.328 176.768 176.300 0.234 0.000 1.267 199 D CA -0.709 53.425 54.000 0.224 0.000 0.933 199 D CB 0.173 41.058 40.800 0.141 0.000 1.431 199 D HN 0.616 nan 8.370 nan 0.000 0.504 200 E N -0.757 119.574 120.200 0.218 0.000 2.472 200 E HA -0.101 4.248 4.350 -0.001 0.000 0.200 200 E C 0.095 176.945 176.600 0.416 0.000 1.046 200 E CA 0.490 57.048 56.400 0.263 0.000 0.871 200 E CB -0.396 29.413 29.700 0.183 0.000 0.806 200 E HN 0.242 nan 8.360 nan 0.000 0.533 201 N N 0.842 119.719 118.700 0.295 0.000 2.270 201 N HA 0.028 4.768 4.740 -0.001 0.000 0.198 201 N C -0.600 174.791 175.510 -0.197 0.000 1.117 201 N CA 0.255 53.461 53.050 0.259 0.000 0.845 201 N CB 0.948 39.532 38.487 0.162 0.000 0.980 201 N HN 0.033 nan 8.380 nan 0.000 0.486 202 T N 1.946 116.454 114.554 -0.076 0.000 2.727 202 T HA 0.177 4.526 4.350 -0.001 0.000 0.295 202 T C 1.917 176.438 174.700 -0.297 0.000 0.915 202 T CA -0.388 61.605 62.100 -0.179 0.000 1.066 202 T CB 0.557 69.403 68.868 -0.036 0.000 0.891 202 T HN 0.223 nan 8.240 nan 0.000 0.516 203 I N 0.792 121.065 120.570 -0.496 0.000 2.830 203 I HA 0.384 4.553 4.170 -0.001 0.000 0.263 203 I C 0.951 177.063 176.117 -0.007 0.000 1.230 203 I CA 0.122 61.225 61.300 -0.328 0.000 1.480 203 I CB -0.153 37.697 38.000 -0.249 0.000 1.095 203 I HN 0.667 nan 8.210 nan 0.000 0.455 204 G N 0.094 108.871 108.800 -0.039 0.000 2.320 204 G HA2 0.391 4.350 3.960 -0.001 0.000 0.297 204 G HA3 0.391 4.350 3.960 -0.001 0.000 0.297 204 G C -1.708 173.154 174.900 -0.064 0.000 1.344 204 G CA -0.416 44.683 45.100 -0.003 0.000 0.851 204 G HN -0.053 nan 8.290 nan 0.000 0.567 205 V N -0.244 119.627 119.914 -0.070 0.000 2.604 205 V HA 0.650 4.769 4.120 -0.001 0.000 0.305 205 V C -0.196 175.801 176.094 -0.161 0.000 1.043 205 V CA -0.729 61.499 62.300 -0.120 0.000 0.888 205 V CB 1.803 33.569 31.823 -0.097 0.000 0.995 205 V HN 0.764 nan 8.190 nan 0.000 0.429 206 V N 6.946 126.699 119.914 -0.268 0.000 2.275 206 V HA 0.353 4.473 4.120 -0.001 0.000 0.272 206 V C -2.458 173.472 176.094 -0.273 0.000 1.028 206 V CA -1.660 60.419 62.300 -0.369 0.000 0.810 206 V CB 1.415 32.712 31.823 -0.876 0.000 1.043 206 V HN 0.741 nan 8.190 nan 0.000 0.453 207 P HA 0.329 nan 4.420 nan 0.000 0.284 207 P C -0.266 176.992 177.300 -0.071 0.000 1.253 207 P CA -0.162 62.887 63.100 -0.085 0.000 0.800 207 P CB 0.741 32.414 31.700 -0.044 0.000 0.961 208 T N 3.422 117.962 114.554 -0.024 0.000 2.781 208 T HA 0.248 4.598 4.350 -0.001 0.000 0.305 208 T C -0.289 174.445 174.700 0.055 0.000 1.001 208 T CA -0.036 62.078 62.100 0.023 0.000 0.950 208 T CB -0.576 68.321 68.868 0.048 0.000 0.955 208 T HN 0.166 nan 8.240 nan 0.000 0.471 209 F N 3.736 123.590 119.950 -0.160 0.000 2.661 209 F HA 0.488 5.014 4.527 -0.001 0.000 0.356 209 F C 1.056 176.840 175.800 -0.026 0.000 1.244 209 F CA -0.650 57.191 58.000 -0.266 0.000 1.290 209 F CB -0.573 38.065 39.000 -0.604 0.000 1.677 209 F HN 0.784 nan 8.300 nan 0.000 0.649 210 G N 2.912 111.692 108.800 -0.033 0.000 2.328 210 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.244 210 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.244 210 G C -1.052 173.876 174.900 0.047 0.000 1.317 210 G CA -0.783 44.298 45.100 -0.031 0.000 1.261 210 G HN 0.327 nan 8.290 nan 0.000 0.648 211 V N 1.854 121.796 119.914 0.046 0.000 2.540 211 V HA 0.119 4.238 4.120 -0.001 0.000 0.297 211 V C 2.147 178.345 176.094 0.173 0.000 1.024 211 V CA 1.256 63.633 62.300 0.127 0.000 1.105 211 V CB 0.715 32.637 31.823 0.164 0.000 0.938 211 V HN 0.750 nan 8.190 nan 0.000 0.482 212 T N 4.158 118.779 114.554 0.112 0.000 2.665 212 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 212 T C 1.470 176.247 174.700 0.129 0.000 1.035 212 T CA 2.197 64.331 62.100 0.056 0.000 1.151 212 T CB -0.383 68.328 68.868 -0.262 0.000 0.862 212 T HN 0.706 nan 8.240 nan 0.000 0.438 213 Y N 1.749 122.147 120.300 0.163 0.000 2.224 213 Y HA -0.130 4.419 4.550 -0.001 0.000 0.289 213 Y C 3.020 179.096 175.900 0.293 0.000 1.146 213 Y CA 1.376 59.612 58.100 0.225 0.000 1.182 213 Y CB -0.616 37.967 38.460 0.206 0.000 0.983 213 Y HN 0.428 nan 8.280 nan 0.000 0.524 214 T N -6.422 108.340 114.554 0.347 0.000 2.964 214 T HA 0.469 4.818 4.350 -0.001 0.000 0.250 214 T C 1.753 176.527 174.700 0.123 0.000 0.982 214 T CA 0.495 62.724 62.100 0.215 0.000 0.959 214 T CB 0.465 69.438 68.868 0.175 0.000 1.141 214 T HN 0.378 nan 8.240 nan 0.000 0.494 215 G N 1.723 110.589 108.800 0.111 0.000 2.194 215 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.236 215 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.236 215 G C -0.052 174.750 174.900 -0.163 0.000 0.987 215 G CA -0.155 44.949 45.100 0.006 0.000 0.635 215 G HN 0.609 nan 8.290 nan 0.000 0.520 216 N N 0.180 118.805 118.700 -0.125 0.000 2.530 216 N HA 0.478 5.217 4.740 -0.001 0.000 0.277 216 N C -0.333 174.991 175.510 -0.310 0.000 1.168 216 N CA -0.049 52.851 53.050 -0.250 0.000 0.979 216 N CB 0.381 38.791 38.487 -0.128 0.000 1.141 216 N HN 0.125 nan 8.380 nan 0.000 0.459 217 Y N 0.566 120.561 120.300 -0.508 0.000 2.304 217 Y HA 0.157 4.707 4.550 -0.001 0.000 0.327 217 Y C 0.936 176.394 175.900 -0.736 0.000 1.209 217 Y CA -0.246 57.397 58.100 -0.763 0.000 1.299 217 Y CB 0.582 38.316 38.460 -1.209 0.000 1.249 217 Y HN 0.291 nan 8.280 nan 0.000 0.519 218 E N 2.885 122.918 120.200 -0.278 0.000 2.109 218 E HA 0.240 4.590 4.350 -0.001 0.000 0.278 218 E C -1.363 175.133 176.600 -0.174 0.000 0.954 218 E CA -0.569 55.710 56.400 -0.202 0.000 0.779 218 E CB 0.666 30.353 29.700 -0.021 0.000 1.093 218 E HN 0.342 nan 8.360 nan 0.000 0.401 219 F N 4.285 124.266 119.950 0.053 0.000 2.471 219 F HA 0.164 4.690 4.527 -0.001 0.000 0.365 219 F C -1.413 174.414 175.800 0.044 0.000 1.095 219 F CA -2.038 56.008 58.000 0.076 0.000 1.174 219 F CB 0.656 39.680 39.000 0.041 0.000 1.105 219 F HN 0.423 nan 8.300 nan 0.000 0.535 220 P HA -0.168 nan 4.420 nan 0.000 0.222 220 P C 1.556 178.919 177.300 0.105 0.000 1.153 220 P CA 0.729 63.879 63.100 0.084 0.000 0.798 220 P CB 0.236 31.927 31.700 -0.014 0.000 0.796 221 Q N 0.598 120.456 119.800 0.097 0.000 2.002 221 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 221 Q C -0.678 175.378 176.000 0.093 0.000 0.988 221 Q CA 2.796 58.628 55.803 0.048 0.000 0.843 221 Q CB -1.978 26.763 28.738 0.006 0.000 0.908 221 Q HN 0.176 nan 8.270 nan 0.000 0.420 222 P HA -0.116 nan 4.420 nan 0.000 0.217 222 P C 0.921 178.279 177.300 0.097 0.000 1.150 222 P CA 1.211 64.363 63.100 0.087 0.000 0.832 222 P CB -0.083 31.670 31.700 0.088 0.000 0.787 223 L N -1.726 119.561 121.223 0.107 0.000 2.056 223 L HA -0.194 4.146 4.340 -0.001 0.000 0.207 223 L C 2.733 179.644 176.870 0.068 0.000 1.078 223 L CA 1.369 56.252 54.840 0.073 0.000 0.749 223 L CB -1.254 40.842 42.059 0.061 0.000 0.901 223 L HN 0.154 nan 8.230 nan 0.000 0.433 224 H N 0.739 119.815 119.070 0.010 0.000 2.353 224 H HA -0.182 4.373 4.556 -0.001 0.000 0.300 224 H C 1.640 176.979 175.328 0.018 0.000 1.090 224 H CA 1.923 57.974 56.048 0.005 0.000 1.327 224 H CB 0.159 29.913 29.762 -0.013 0.000 1.383 224 H HN 0.331 nan 8.280 nan 0.000 0.508 225 D N 0.428 120.934 120.400 0.178 0.000 2.117 225 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 225 D C 2.240 178.581 176.300 0.067 0.000 0.987 225 D CA 1.237 55.310 54.000 0.121 0.000 0.829 225 D CB -0.462 40.392 40.800 0.089 0.000 0.961 225 D HN 0.463 nan 8.370 nan 0.000 0.460 226 A N 0.537 123.387 122.820 0.051 0.000 1.972 226 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 226 A C 2.361 179.972 177.584 0.046 0.000 1.169 226 A CA 0.801 52.861 52.037 0.039 0.000 0.635 226 A CB -0.620 18.387 19.000 0.011 0.000 0.810 226 A HN 0.208 nan 8.150 nan 0.000 0.446 227 L N -0.809 120.412 121.223 -0.005 0.000 2.156 227 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 227 L C 1.967 178.862 176.870 0.043 0.000 1.095 227 L CA 1.000 55.847 54.840 0.011 0.000 0.770 227 L CB -0.579 41.418 42.059 -0.103 0.000 0.914 227 L HN 0.281 nan 8.230 nan 0.000 0.439 228 D N 0.479 120.868 120.400 -0.018 0.000 2.084 228 D HA -0.218 4.422 4.640 -0.001 0.000 0.194 228 D C 2.080 178.414 176.300 0.057 0.000 0.990 228 D CA 1.271 55.277 54.000 0.011 0.000 0.826 228 D CB -0.015 40.807 40.800 0.037 0.000 0.971 228 D HN 0.183 nan 8.370 nan 0.000 0.453 229 K N -0.316 120.130 120.400 0.077 0.000 2.103 229 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 229 K C 2.154 178.828 176.600 0.124 0.000 1.048 229 K CA 0.761 57.099 56.287 0.085 0.000 0.930 229 K CB -0.291 32.260 32.500 0.086 0.000 0.716 229 K HN -0.002 nan 8.250 nan 0.000 0.444 230 F N 2.209 122.155 119.950 -0.008 0.000 2.102 230 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 230 F C 2.495 178.295 175.800 -0.001 0.000 1.105 230 F CA 1.891 59.889 58.000 -0.003 0.000 1.239 230 F CB -0.464 38.532 39.000 -0.007 0.000 0.991 230 F HN 0.178 nan 8.300 nan 0.000 0.474 231 Q N -0.192 119.626 119.800 0.029 0.000 2.124 231 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 231 Q C 2.235 178.180 176.000 -0.091 0.000 0.977 231 Q CA 1.385 57.147 55.803 -0.070 0.000 0.850 231 Q CB -0.318 28.424 28.738 0.006 0.000 0.901 231 Q HN 0.476 nan 8.270 nan 0.000 0.429 232 A N 0.670 123.465 122.820 -0.042 0.000 1.969 232 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 232 A C 1.423 178.971 177.584 -0.061 0.000 1.169 232 A CA 1.676 53.692 52.037 -0.035 0.000 0.635 232 A CB -0.166 18.832 19.000 -0.003 0.000 0.810 232 A HN 0.420 nan 8.150 nan 0.000 0.445 233 D N -1.492 118.851 120.400 -0.094 0.000 2.277 233 D HA -0.026 4.614 4.640 -0.001 0.000 0.209 233 D C 1.936 178.130 176.300 -0.176 0.000 0.970 233 D CA 1.835 55.773 54.000 -0.104 0.000 0.874 233 D CB -0.068 40.696 40.800 -0.061 0.000 0.982 233 D HN 0.612 nan 8.370 nan 0.000 0.504 234 T N -3.884 110.477 114.554 -0.322 0.000 2.959 234 T HA 0.372 4.722 4.350 -0.001 0.000 0.254 234 T C 1.659 176.209 174.700 -0.250 0.000 1.003 234 T CA 0.870 62.762 62.100 -0.348 0.000 0.950 234 T CB 1.090 69.566 68.868 -0.653 0.000 1.090 234 T HN 0.147 nan 8.240 nan 0.000 0.503 235 G N 1.785 110.455 108.800 -0.217 0.000 2.176 235 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.253 235 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.253 235 G C 0.029 174.867 174.900 -0.102 0.000 0.979 235 G CA 0.062 45.089 45.100 -0.123 0.000 0.641 235 G HN 0.678 nan 8.290 nan 0.000 0.530 236 I N 1.719 122.185 120.570 -0.173 0.000 2.396 236 I HA 0.304 4.473 4.170 -0.001 0.000 0.289 236 I C -0.089 176.064 176.117 0.059 0.000 1.056 236 I CA -0.297 60.978 61.300 -0.041 0.000 1.365 236 I CB 1.036 39.023 38.000 -0.021 0.000 1.407 236 I HN 0.082 nan 8.210 nan 0.000 0.509 237 D N 8.362 128.818 120.400 0.093 0.000 2.412 237 D HA 0.444 5.083 4.640 -0.001 0.000 0.224 237 D C -0.593 175.793 176.300 0.143 0.000 1.093 237 D CA -0.217 53.844 54.000 0.102 0.000 0.850 237 D CB 0.624 41.465 40.800 0.069 0.000 1.046 237 D HN 0.285 nan 8.370 nan 0.000 0.507 238 I N 3.116 123.772 120.570 0.143 0.000 2.377 238 I HA 0.318 4.488 4.170 -0.001 0.000 0.293 238 I C 0.198 176.355 176.117 0.068 0.000 0.987 238 I CA -0.885 60.489 61.300 0.123 0.000 1.185 238 I CB 1.621 39.687 38.000 0.110 0.000 1.341 238 I HN 0.229 nan 8.210 nan 0.000 0.455 239 D N 5.993 126.445 120.400 0.086 0.000 2.384 239 D HA 0.623 5.262 4.640 -0.001 0.000 0.250 239 D C -0.443 175.890 176.300 0.055 0.000 1.029 239 D CA -0.367 53.679 54.000 0.077 0.000 0.990 239 D CB 1.895 42.771 40.800 0.127 0.000 1.175 239 D HN 0.296 nan 8.370 nan 0.000 0.532 240 M N -0.002 119.630 119.600 0.054 0.000 2.598 240 M HA 0.330 4.809 4.480 -0.001 0.000 0.317 240 M C -0.792 175.533 176.300 0.042 0.000 1.179 240 M CA -0.761 54.551 55.300 0.020 0.000 0.936 240 M CB 2.451 35.043 32.600 -0.013 0.000 1.713 240 M HN 0.317 nan 8.290 nan 0.000 0.460 241 H N 1.636 120.659 119.070 -0.078 0.000 2.658 241 H HA 0.503 5.058 4.556 -0.001 0.000 0.337 241 H C -1.659 173.591 175.328 -0.130 0.000 1.009 241 H CA -0.643 55.358 56.048 -0.078 0.000 1.231 241 H CB 1.009 30.753 29.762 -0.030 0.000 1.508 241 H HN 0.515 nan 8.280 nan 0.000 0.517 242 I N 4.199 124.389 120.570 -0.634 0.000 2.325 242 I HA 0.086 4.255 4.170 -0.001 0.000 0.291 242 I C 0.265 176.168 176.117 -0.356 0.000 1.019 242 I CA -0.364 60.694 61.300 -0.403 0.000 1.302 242 I CB 0.937 38.719 38.000 -0.362 0.000 1.401 242 I HN 0.743 nan 8.210 nan 0.000 0.485 243 D N 6.595 126.968 120.400 -0.044 0.000 2.468 243 D HA 0.321 4.960 4.640 -0.001 0.000 0.218 243 D C 0.382 176.715 176.300 0.056 0.000 1.155 243 D CA -0.241 53.855 54.000 0.159 0.000 0.924 243 D CB 0.836 41.849 40.800 0.355 0.000 1.029 243 D HN 0.601 nan 8.370 nan 0.000 0.515 244 A N 3.290 126.085 122.820 -0.042 0.000 2.833 244 A HA 0.504 4.823 4.320 -0.001 0.000 0.293 244 A C 1.833 179.458 177.584 0.068 0.000 1.338 244 A CA 0.318 52.315 52.037 -0.066 0.000 0.959 244 A CB -0.190 18.598 19.000 -0.353 0.000 1.094 244 A HN 0.556 nan 8.150 nan 0.000 0.569 245 A N 0.799 123.701 122.820 0.136 0.000 1.909 245 A HA -0.279 4.040 4.320 -0.001 0.000 0.221 245 A C 2.494 180.251 177.584 0.289 0.000 1.223 245 A CA 2.940 55.096 52.037 0.198 0.000 0.658 245 A CB -0.776 18.311 19.000 0.147 0.000 0.831 245 A HN 1.179 nan 8.150 nan 0.000 0.462 246 S N -2.080 113.788 115.700 0.280 0.000 2.510 246 S HA 0.258 4.728 4.470 -0.001 0.000 0.230 246 S C 2.100 176.913 174.600 0.356 0.000 1.066 246 S CA 0.936 59.419 58.200 0.473 0.000 0.941 246 S CB -1.020 62.520 63.200 0.567 0.000 0.829 246 S HN 0.812 nan 8.310 nan 0.000 0.530 247 G N 1.574 110.453 108.800 0.132 0.000 2.448 247 G HA2 0.071 4.030 3.960 -0.001 0.000 0.219 247 G HA3 0.071 4.030 3.960 -0.001 0.000 0.219 247 G C 1.380 176.263 174.900 -0.028 0.000 1.127 247 G CA 0.649 45.732 45.100 -0.029 0.000 0.766 247 G HN 0.661 nan 8.290 nan 0.000 0.552 248 G N -0.063 108.720 108.800 -0.028 0.000 2.479 248 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.220 248 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.220 248 G C 0.886 175.862 174.900 0.127 0.000 1.115 248 G CA 0.309 45.385 45.100 -0.040 0.000 0.757 248 G HN 0.373 nan 8.290 nan 0.000 0.560 249 F N -0.472 119.771 119.950 0.489 0.000 2.735 249 F HA 0.510 5.037 4.527 -0.001 0.000 0.304 249 F C 1.317 177.491 175.800 0.623 0.000 1.119 249 F CA -0.401 57.943 58.000 0.573 0.000 1.280 249 F CB 0.471 39.843 39.000 0.620 0.000 0.994 249 F HN -0.021 nan 8.300 nan 0.000 0.520 250 L N -1.388 120.148 121.223 0.522 0.000 2.862 250 L HA 0.317 4.656 4.340 -0.001 0.000 0.169 250 L C 2.438 179.544 176.870 0.393 0.000 1.164 250 L CA 0.759 55.878 54.840 0.465 0.000 0.858 250 L CB -0.964 41.232 42.059 0.228 0.000 1.329 250 L HN -0.035 nan 8.230 nan 0.000 0.514 251 A N 0.988 123.966 122.820 0.263 0.000 1.927 251 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 251 A C -0.443 177.274 177.584 0.222 0.000 1.185 251 A CA 2.194 54.370 52.037 0.231 0.000 0.639 251 A CB -1.943 17.140 19.000 0.138 0.000 0.820 251 A HN 0.282 nan 8.150 nan 0.000 0.451 252 P HA -0.106 nan 4.420 nan 0.000 0.219 252 P C 0.716 177.883 177.300 -0.223 0.000 1.146 252 P CA 1.049 64.101 63.100 -0.079 0.000 0.808 252 P CB -0.095 31.411 31.700 -0.323 0.000 0.779 253 F N -1.668 118.414 119.950 0.220 0.000 2.437 253 F HA 0.031 4.557 4.527 -0.001 0.000 0.288 253 F C 1.995 177.888 175.800 0.156 0.000 1.085 253 F CA 0.594 58.705 58.000 0.185 0.000 1.430 253 F CB -1.031 38.110 39.000 0.234 0.000 1.120 253 F HN -0.242 nan 8.300 nan 0.000 0.556 254 V N -3.273 116.832 119.914 0.319 0.000 3.605 254 V HA 0.659 4.778 4.120 -0.001 0.000 0.284 254 V C 0.600 176.741 176.094 0.079 0.000 1.386 254 V CA 0.446 62.846 62.300 0.165 0.000 1.053 254 V CB -0.108 31.771 31.823 0.093 0.000 0.857 254 V HN 0.106 nan 8.190 nan 0.000 0.436 255 A N 0.481 123.376 122.820 0.126 0.000 3.453 255 A HA 0.683 5.003 4.320 -0.001 0.000 0.262 255 A C -1.702 175.973 177.584 0.152 0.000 1.026 255 A CA -0.567 51.541 52.037 0.118 0.000 0.938 255 A CB 0.385 19.471 19.000 0.143 0.000 1.246 255 A HN 0.323 nan 8.150 nan 0.000 0.546 256 P HA -0.157 nan 4.420 nan 0.000 0.217 256 P C 0.622 177.972 177.300 0.084 0.000 1.148 256 P CA 1.322 64.492 63.100 0.118 0.000 0.828 256 P CB 0.263 32.018 31.700 0.092 0.000 0.783 257 D N -0.784 119.653 120.400 0.063 0.000 2.312 257 D HA -0.015 4.624 4.640 -0.001 0.000 0.211 257 D C 0.869 177.190 176.300 0.036 0.000 0.964 257 D CA 0.443 54.458 54.000 0.023 0.000 0.877 257 D CB -0.305 40.502 40.800 0.011 0.000 0.924 257 D HN 0.258 nan 8.370 nan 0.000 0.515 258 I N 1.867 122.509 120.570 0.120 0.000 2.581 258 I HA -0.067 4.102 4.170 -0.001 0.000 0.285 258 I C 0.150 176.353 176.117 0.143 0.000 1.129 258 I CA -0.124 61.288 61.300 0.187 0.000 1.397 258 I CB 0.859 39.066 38.000 0.345 0.000 1.399 258 I HN -0.334 nan 8.210 nan 0.000 0.537 259 V N 8.367 128.289 119.914 0.013 0.000 2.338 259 V HA 0.036 4.156 4.120 -0.001 0.000 0.255 259 V C 0.641 176.644 176.094 -0.153 0.000 1.082 259 V CA -0.001 62.207 62.300 -0.154 0.000 0.951 259 V CB -0.307 31.411 31.823 -0.176 0.000 1.102 259 V HN 0.922 nan 8.190 nan 0.000 0.489 260 W N 3.316 124.365 121.300 -0.418 0.000 2.592 260 W HA 0.248 4.907 4.660 -0.001 0.000 0.306 260 W C 0.064 176.186 176.519 -0.662 0.000 0.991 260 W CA 0.176 57.154 57.345 -0.612 0.000 1.430 260 W CB -0.132 28.619 29.460 -1.182 0.000 1.017 260 W HN 0.616 nan 8.180 nan 0.000 0.557 261 D N 0.997 120.456 120.400 -1.568 0.000 2.406 261 D HA 0.130 4.770 4.640 -0.001 0.000 0.288 261 D C 0.928 176.730 176.300 -0.830 0.000 1.186 261 D CA -0.361 52.696 54.000 -1.571 0.000 1.098 261 D CB -0.587 39.153 40.800 -1.767 0.000 1.160 261 D HN -0.227 nan 8.370 nan 0.000 0.561 262 F N -0.473 119.194 119.950 -0.471 0.000 2.583 262 F HA 0.113 4.639 4.527 -0.001 0.000 0.297 262 F C 2.324 177.987 175.800 -0.228 0.000 1.131 262 F CA 0.404 58.254 58.000 -0.249 0.000 1.467 262 F CB -0.535 38.391 39.000 -0.123 0.000 1.097 262 F HN 0.046 nan 8.300 nan 0.000 0.586 263 R N -0.111 120.278 120.500 -0.186 0.000 2.193 263 R HA -0.022 4.318 4.340 -0.001 0.000 0.229 263 R C 0.339 176.506 176.300 -0.222 0.000 1.110 263 R CA 0.492 56.459 56.100 -0.221 0.000 0.988 263 R CB -0.226 29.850 30.300 -0.373 0.000 0.871 263 R HN 0.220 nan 8.270 nan 0.000 0.458 264 L N 1.476 122.537 121.223 -0.270 0.000 2.260 264 L HA 0.186 4.525 4.340 -0.001 0.000 0.289 264 L C -1.669 175.145 176.870 -0.093 0.000 1.057 264 L CA -2.003 52.620 54.840 -0.361 0.000 0.811 264 L CB 1.303 43.091 42.059 -0.453 0.000 1.184 264 L HN -0.191 nan 8.230 nan 0.000 0.429 265 P HA -0.196 nan 4.420 nan 0.000 0.216 265 P C 1.171 178.612 177.300 0.235 0.000 1.157 265 P CA 1.578 64.775 63.100 0.161 0.000 0.880 265 P CB 0.136 31.943 31.700 0.178 0.000 0.791 266 R N -1.054 119.694 120.500 0.412 0.000 2.285 266 R HA 0.026 4.365 4.340 -0.001 0.000 0.213 266 R C 0.177 176.569 176.300 0.154 0.000 1.068 266 R CA 0.235 56.447 56.100 0.188 0.000 1.004 266 R CB -0.544 29.735 30.300 -0.034 0.000 0.873 266 R HN 0.098 nan 8.270 nan 0.000 0.467 267 V N 2.777 122.779 119.914 0.147 0.000 2.397 267 V HA -0.001 4.119 4.120 -0.001 0.000 0.262 267 V C 0.863 177.080 176.094 0.206 0.000 1.047 267 V CA 0.475 62.812 62.300 0.061 0.000 1.003 267 V CB 1.031 32.773 31.823 -0.136 0.000 1.037 267 V HN 0.125 nan 8.190 nan 0.000 0.480 268 K N 2.592 123.121 120.400 0.215 0.000 2.356 268 K HA 0.176 4.496 4.320 -0.001 0.000 0.195 268 K C 0.683 177.530 176.600 0.412 0.000 1.037 268 K CA 0.424 56.904 56.287 0.321 0.000 1.014 268 K CB 0.536 33.215 32.500 0.297 0.000 0.815 268 K HN 0.780 nan 8.250 nan 0.000 0.507 269 S N -0.422 115.418 115.700 0.233 0.000 2.565 269 S HA 0.686 5.155 4.470 -0.001 0.000 0.269 269 S C -0.705 173.672 174.600 -0.372 0.000 1.153 269 S CA -1.013 57.204 58.200 0.028 0.000 0.835 269 S CB 1.662 64.761 63.200 -0.169 0.000 1.122 269 S HN 0.004 nan 8.310 nan 0.000 0.462 270 I N 1.622 121.935 120.570 -0.427 0.000 2.802 270 I HA 0.646 4.816 4.170 -0.001 0.000 0.298 270 I C -0.602 175.324 176.117 -0.318 0.000 1.176 270 I CA -0.606 60.281 61.300 -0.689 0.000 1.025 270 I CB 2.696 40.073 38.000 -1.039 0.000 1.243 270 I HN 0.962 nan 8.210 nan 0.000 0.424 271 S N 3.389 118.933 115.700 -0.260 0.000 2.599 271 S HA 1.002 5.471 4.470 -0.001 0.000 0.287 271 S C -0.830 173.853 174.600 0.138 0.000 1.105 271 S CA -0.693 57.575 58.200 0.115 0.000 0.899 271 S CB 2.646 65.987 63.200 0.235 0.000 1.100 271 S HN 1.001 nan 8.310 nan 0.000 0.482 272 A N 0.804 123.844 122.820 0.367 0.000 2.610 272 A HA 0.806 5.126 4.320 -0.001 0.000 0.291 272 A C -0.910 176.938 177.584 0.440 0.000 1.086 272 A CA -0.857 51.420 52.037 0.401 0.000 0.677 272 A CB 1.145 20.439 19.000 0.490 0.000 1.278 272 A HN 0.877 nan 8.150 nan 0.000 0.414 273 S N 0.429 116.370 115.700 0.401 0.000 2.420 273 S HA 0.451 4.920 4.470 -0.001 0.000 0.313 273 S C 1.344 176.106 174.600 0.270 0.000 1.079 273 S CA 0.070 58.361 58.200 0.151 0.000 1.104 273 S CB 1.243 64.488 63.200 0.075 0.000 0.969 273 S HN 1.308 nan 8.310 nan 0.000 0.471 274 G N 2.179 111.071 108.800 0.154 0.000 2.422 274 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 274 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 274 G C 1.048 175.960 174.900 0.019 0.000 1.146 274 G CA 0.512 45.689 45.100 0.129 0.000 0.769 274 G HN 0.933 nan 8.290 nan 0.000 0.547 275 H N -0.457 118.655 119.070 0.070 0.000 2.556 275 H HA 0.314 4.869 4.556 -0.001 0.000 0.268 275 H C 1.423 176.750 175.328 -0.003 0.000 0.996 275 H CA 0.330 56.387 56.048 0.014 0.000 1.157 275 H CB 0.223 29.975 29.762 -0.017 0.000 1.355 275 H HN 0.278 nan 8.280 nan 0.000 0.597 276 K N 0.490 121.020 120.400 0.217 0.000 4.183 276 K HA 0.152 4.472 4.320 -0.001 0.000 0.171 276 K C 0.762 177.319 176.600 -0.071 0.000 1.146 276 K CA -0.415 55.908 56.287 0.059 0.000 1.795 276 K CB 0.034 32.640 32.500 0.177 0.000 2.483 276 K HN 0.012 nan 8.250 nan 0.000 0.523 277 F N 1.436 121.571 119.950 0.309 0.000 2.802 277 F HA 0.056 4.583 4.527 -0.001 0.000 0.300 277 F C 1.844 177.843 175.800 0.332 0.000 1.168 277 F CA 0.456 58.644 58.000 0.314 0.000 1.433 277 F CB -0.329 38.885 39.000 0.358 0.000 1.115 277 F HN 0.459 nan 8.300 nan 0.000 0.582 278 G N -0.544 108.384 108.800 0.213 0.000 2.650 278 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.214 278 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.214 278 G C 1.181 176.109 174.900 0.046 0.000 1.136 278 G CA 0.345 45.208 45.100 -0.395 0.000 0.789 278 G HN 0.455 nan 8.290 nan 0.000 0.536 279 L N -2.147 119.134 121.223 0.097 0.000 4.759 279 L HA -0.200 4.139 4.340 -0.001 0.000 0.419 279 L C 1.237 178.150 176.870 0.072 0.000 1.093 279 L CA -0.023 54.861 54.840 0.073 0.000 1.037 279 L CB -2.290 39.781 42.059 0.021 0.000 2.095 279 L HN 0.395 nan 8.230 nan 0.000 0.739 280 A N 0.330 123.183 122.820 0.055 0.000 2.271 280 A HA 0.788 5.107 4.320 -0.001 0.000 0.288 280 A C -1.892 175.733 177.584 0.068 0.000 1.094 280 A CA -0.970 51.099 52.037 0.053 0.000 0.828 280 A CB 0.298 19.319 19.000 0.034 0.000 1.091 280 A HN 0.078 nan 8.150 nan 0.000 0.493 281 P HA 0.229 nan 4.420 nan 0.000 0.274 281 P C -0.445 176.882 177.300 0.045 0.000 1.246 281 P CA -0.307 62.797 63.100 0.006 0.000 0.795 281 P CB 0.418 32.082 31.700 -0.060 0.000 1.006 282 L N 0.791 122.008 121.223 -0.011 0.000 2.615 282 L HA 0.092 4.431 4.340 -0.001 0.000 0.284 282 L C 1.630 178.519 176.870 0.031 0.000 1.237 282 L CA 1.567 56.369 54.840 -0.063 0.000 0.905 282 L CB -1.067 40.892 42.059 -0.167 0.000 1.149 282 L HN 0.911 nan 8.230 nan 0.000 0.499 283 G N 1.994 110.934 108.800 0.232 0.000 2.151 283 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.156 283 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.156 283 G C -0.429 174.453 174.900 -0.029 0.000 1.017 283 G CA -0.306 44.842 45.100 0.081 0.000 0.686 283 G HN 0.741 nan 8.290 nan 0.000 0.503 284 C N 0.685 119.971 119.300 -0.023 0.000 2.446 284 C HA 0.908 5.367 4.460 -0.001 0.000 0.329 284 C C 0.637 175.273 174.990 -0.589 0.000 1.166 284 C CA 0.664 59.464 59.018 -0.364 0.000 1.341 284 C CB 0.600 28.195 27.740 -0.243 0.000 1.970 284 C HN 1.382 nan 8.230 nan 0.000 0.452 285 G N 3.419 111.808 108.800 -0.684 0.000 2.680 285 G HA2 0.822 4.782 3.960 -0.001 0.000 0.290 285 G HA3 0.822 4.782 3.960 -0.001 0.000 0.290 285 G C -2.115 172.360 174.900 -0.707 0.000 1.355 285 G CA -0.567 44.233 45.100 -0.499 0.000 0.903 285 G HN 0.742 nan 8.290 nan 0.000 0.474 286 W N -0.791 120.606 121.300 0.162 0.000 3.138 286 W HA 0.590 5.249 4.660 -0.001 0.000 0.331 286 W C -0.933 175.719 176.519 0.221 0.000 1.166 286 W CA -0.909 56.560 57.345 0.208 0.000 1.212 286 W CB 2.544 32.172 29.460 0.280 0.000 1.399 286 W HN 0.422 nan 8.180 nan 0.000 0.514 287 V N 5.485 125.649 119.914 0.415 0.000 2.623 287 V HA 0.642 4.762 4.120 -0.001 0.000 0.304 287 V C -1.417 174.763 176.094 0.143 0.000 1.054 287 V CA -0.791 61.614 62.300 0.175 0.000 0.882 287 V CB 1.193 32.959 31.823 -0.095 0.000 1.002 287 V HN 0.433 nan 8.190 nan 0.000 0.424 288 I N 6.216 126.885 120.570 0.165 0.000 2.569 288 I HA 0.520 4.690 4.170 -0.001 0.000 0.296 288 I C -0.508 175.708 176.117 0.166 0.000 1.028 288 I CA -0.601 60.876 61.300 0.296 0.000 1.082 288 I CB 2.038 40.371 38.000 0.555 0.000 1.264 288 I HN 0.612 nan 8.210 nan 0.000 0.429 289 W N 4.557 126.047 121.300 0.317 0.000 2.570 289 W HA 0.380 5.040 4.660 -0.001 0.000 0.337 289 W C 1.443 177.895 176.519 -0.112 0.000 1.067 289 W CA -0.583 56.892 57.345 0.217 0.000 1.229 289 W CB 1.840 31.403 29.460 0.171 0.000 1.355 289 W HN 0.662 nan 8.180 nan 0.000 0.555 290 R N 0.755 121.264 120.500 0.016 0.000 2.094 290 R HA -0.217 4.122 4.340 -0.001 0.000 0.239 290 R C -0.182 175.996 176.300 -0.204 0.000 1.137 290 R CA 2.545 58.410 56.100 -0.392 0.000 0.943 290 R CB -0.011 30.257 30.300 -0.053 0.000 0.850 290 R HN 0.636 nan 8.270 nan 0.000 0.433 291 D N -3.392 117.009 120.400 0.001 0.000 2.779 291 D HA 0.056 4.695 4.640 -0.001 0.000 0.331 291 D C 0.028 176.351 176.300 0.040 0.000 1.331 291 D CA -0.715 53.287 54.000 0.003 0.000 0.866 291 D CB 0.112 40.902 40.800 -0.018 0.000 1.409 291 D HN -0.203 nan 8.370 nan 0.000 0.486 292 E N 0.154 120.357 120.200 0.006 0.000 2.130 292 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 292 E C 1.422 178.002 176.600 -0.033 0.000 0.998 292 E CA 1.429 57.816 56.400 -0.022 0.000 0.806 292 E CB -0.055 29.629 29.700 -0.026 0.000 0.738 292 E HN 0.724 nan 8.360 nan 0.000 0.459 293 E N 0.450 120.648 120.200 -0.003 0.000 2.153 293 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 293 E C 1.904 178.522 176.600 0.030 0.000 0.988 293 E CA 0.908 57.313 56.400 0.008 0.000 0.811 293 E CB 0.000 29.715 29.700 0.024 0.000 0.746 293 E HN 0.189 nan 8.360 nan 0.000 0.466 294 A N 0.685 123.550 122.820 0.075 0.000 2.067 294 A HA -0.061 4.259 4.320 -0.001 0.000 0.219 294 A C 1.145 178.758 177.584 0.048 0.000 1.158 294 A CA 0.448 52.589 52.037 0.173 0.000 0.661 294 A CB -0.075 19.131 19.000 0.342 0.000 0.801 294 A HN 0.270 nan 8.150 nan 0.000 0.452 295 L N 0.894 121.996 121.223 -0.201 0.000 2.277 295 L HA 0.489 4.829 4.340 -0.001 0.000 0.284 295 L C -2.840 173.810 176.870 -0.367 0.000 1.028 295 L CA -2.553 51.958 54.840 -0.548 0.000 0.835 295 L CB 1.118 42.649 42.059 -0.881 0.000 1.215 295 L HN -0.147 nan 8.230 nan 0.000 0.425 296 P HA 0.061 nan 4.420 nan 0.000 0.262 296 P C 0.034 177.131 177.300 -0.338 0.000 1.199 296 P CA -0.017 62.957 63.100 -0.210 0.000 0.763 296 P CB 0.543 32.185 31.700 -0.097 0.000 0.790 297 Q N 2.272 121.931 119.800 -0.235 0.000 2.291 297 Q HA -0.162 4.177 4.340 -0.001 0.000 0.206 297 Q C 1.161 176.985 176.000 -0.295 0.000 0.976 297 Q CA 1.505 57.157 55.803 -0.252 0.000 0.875 297 Q CB -0.106 28.535 28.738 -0.161 0.000 0.927 297 Q HN 0.551 nan 8.270 nan 0.000 0.450 298 E N 0.126 120.175 120.200 -0.252 0.000 2.268 298 E HA -0.088 4.262 4.350 -0.001 0.000 0.195 298 E C 1.528 177.863 176.600 -0.441 0.000 0.995 298 E CA 0.553 56.803 56.400 -0.250 0.000 0.836 298 E CB -0.081 29.607 29.700 -0.021 0.000 0.763 298 E HN 0.287 nan 8.360 nan 0.000 0.491 299 L N 0.124 120.985 121.223 -0.604 0.000 2.591 299 L HA 0.116 4.456 4.340 -0.001 0.000 0.228 299 L C -0.054 176.490 176.870 -0.545 0.000 1.133 299 L CA -0.199 54.213 54.840 -0.714 0.000 0.880 299 L CB 0.364 41.700 42.059 -1.205 0.000 1.033 299 L HN -0.071 nan 8.230 nan 0.000 0.450 300 V N -0.085 119.537 119.914 -0.487 0.000 2.427 300 V HA 0.303 4.423 4.120 -0.001 0.000 0.286 300 V C -0.434 175.521 176.094 -0.232 0.000 1.034 300 V CA -0.391 61.780 62.300 -0.216 0.000 0.893 300 V CB 1.404 33.101 31.823 -0.210 0.000 0.982 300 V HN -0.089 nan 8.190 nan 0.000 0.452 301 F N 2.718 122.699 119.950 0.051 0.000 2.469 301 F HA 0.507 5.033 4.527 -0.001 0.000 0.332 301 F C 0.553 176.406 175.800 0.088 0.000 1.103 301 F CA -0.746 57.296 58.000 0.070 0.000 0.979 301 F CB 1.523 40.587 39.000 0.107 0.000 1.137 301 F HN 0.391 nan 8.300 nan 0.000 0.463 302 N N 1.840 120.664 118.700 0.207 0.000 2.479 302 N HA 0.495 5.234 4.740 -0.001 0.000 0.285 302 N C -1.035 174.578 175.510 0.171 0.000 1.075 302 N CA -0.216 52.931 53.050 0.162 0.000 0.967 302 N CB 2.073 40.613 38.487 0.089 0.000 1.137 302 N HN 0.225 nan 8.380 nan 0.000 0.472 303 V N 1.487 121.493 119.914 0.153 0.000 2.604 303 V HA 0.186 4.306 4.120 -0.001 0.000 0.305 303 V C -0.290 175.698 176.094 -0.176 0.000 1.043 303 V CA -0.991 61.316 62.300 0.010 0.000 0.888 303 V CB 2.134 33.965 31.823 0.015 0.000 0.995 303 V HN 0.485 nan 8.190 nan 0.000 0.429 304 D N 2.912 123.167 120.400 -0.241 0.000 2.389 304 D HA 0.394 5.033 4.640 -0.001 0.000 0.247 304 D C -0.978 175.030 176.300 -0.487 0.000 1.128 304 D CA 0.821 54.691 54.000 -0.217 0.000 0.884 304 D CB 0.642 41.372 40.800 -0.117 0.000 1.194 304 D HN 0.430 nan 8.370 nan 0.000 0.441 305 Y N 0.383 120.692 120.300 0.015 0.000 2.534 305 Y HA 0.167 4.716 4.550 -0.001 0.000 0.345 305 Y C 1.149 177.047 175.900 -0.004 0.000 1.031 305 Y CA -0.817 57.283 58.100 -0.000 0.000 1.022 305 Y CB 1.266 39.716 38.460 -0.016 0.000 1.292 305 Y HN 0.153 nan 8.280 nan 0.000 0.459 306 L N 1.350 122.661 121.223 0.146 0.000 2.064 306 L HA -0.226 4.114 4.340 -0.001 0.000 0.216 306 L C 1.933 178.843 176.870 0.067 0.000 1.077 306 L CA 2.104 56.989 54.840 0.075 0.000 0.766 306 L CB -0.327 41.761 42.059 0.049 0.000 0.890 306 L HN 1.019 nan 8.230 nan 0.000 0.435 307 G N -1.048 107.797 108.800 0.074 0.000 3.262 307 G HA2 0.394 4.353 3.960 -0.001 0.000 0.228 307 G HA3 0.394 4.353 3.960 -0.001 0.000 0.228 307 G C 0.443 175.374 174.900 0.051 0.000 1.197 307 G CA 0.478 45.602 45.100 0.041 0.000 0.819 307 G HN 0.592 nan 8.290 nan 0.000 0.531 308 G N -0.216 108.635 108.800 0.087 0.000 2.770 308 G HA2 0.095 4.054 3.960 -0.001 0.000 0.686 308 G HA3 0.095 4.054 3.960 -0.001 0.000 0.686 308 G C -0.187 174.805 174.900 0.155 0.000 1.180 308 G CA -0.418 44.733 45.100 0.085 0.000 0.767 308 G HN 0.849 nan 8.290 nan 0.000 0.646 309 Q N 0.400 120.284 119.800 0.140 0.000 2.432 309 Q HA 0.608 4.947 4.340 -0.001 0.000 0.264 309 Q C 0.009 176.133 176.000 0.206 0.000 1.035 309 Q CA -0.080 55.842 55.803 0.199 0.000 0.908 309 Q CB 1.035 29.837 28.738 0.106 0.000 1.280 309 Q HN 0.674 nan 8.270 nan 0.000 0.455 310 I N 0.786 121.538 120.570 0.303 0.000 2.619 310 I HA 0.402 4.572 4.170 -0.001 0.000 0.292 310 I C 0.150 176.379 176.117 0.186 0.000 1.100 310 I CA -1.189 60.213 61.300 0.170 0.000 1.043 310 I CB 2.275 40.286 38.000 0.018 0.000 1.239 310 I HN 0.866 nan 8.210 nan 0.000 0.420 311 G N 2.050 110.919 108.800 0.115 0.000 2.503 311 G HA2 0.486 4.445 3.960 -0.001 0.000 0.257 311 G HA3 0.486 4.445 3.960 -0.001 0.000 0.257 311 G C -0.602 174.393 174.900 0.159 0.000 1.214 311 G CA 0.011 45.189 45.100 0.131 0.000 0.839 311 G HN 0.526 nan 8.290 nan 0.000 0.559 312 T N 0.107 114.801 114.554 0.234 0.000 3.032 312 T HA 0.482 4.832 4.350 -0.001 0.000 0.312 312 T C -1.925 173.030 174.700 0.424 0.000 1.078 312 T CA -0.539 61.731 62.100 0.284 0.000 1.028 312 T CB 0.918 69.935 68.868 0.249 0.000 1.091 312 T HN 0.420 nan 8.240 nan 0.000 0.457 313 F N 5.236 125.325 119.950 0.231 0.000 2.532 313 F HA 0.813 5.339 4.527 -0.001 0.000 0.365 313 F C -0.575 175.386 175.800 0.267 0.000 1.112 313 F CA -0.953 57.174 58.000 0.211 0.000 1.082 313 F CB 0.288 39.337 39.000 0.082 0.000 1.319 313 F HN 0.846 nan 8.300 nan 0.000 0.457 314 A N 5.395 128.325 122.820 0.184 0.000 2.610 314 A HA 0.591 4.910 4.320 -0.001 0.000 0.291 314 A C -0.236 177.397 177.584 0.082 0.000 1.086 314 A CA -0.609 51.460 52.037 0.054 0.000 0.677 314 A CB 0.735 19.883 19.000 0.247 0.000 1.278 314 A HN 0.539 nan 8.150 nan 0.000 0.414 315 I N 0.254 120.846 120.570 0.037 0.000 2.585 315 I HA 0.002 4.172 4.170 -0.001 0.000 0.254 315 I C 0.615 176.793 176.117 0.101 0.000 1.129 315 I CA 0.358 61.704 61.300 0.077 0.000 1.455 315 I CB -0.042 38.002 38.000 0.074 0.000 1.111 315 I HN 0.541 nan 8.210 nan 0.000 0.433 316 N N 0.101 118.858 118.700 0.094 0.000 2.463 316 N HA 0.195 4.934 4.740 -0.001 0.000 0.270 316 N C -0.055 175.638 175.510 0.305 0.000 1.205 316 N CA -0.097 53.031 53.050 0.131 0.000 0.974 316 N CB 1.872 40.370 38.487 0.019 0.000 1.197 316 N HN -0.062 nan 8.380 nan 0.000 0.504 317 F N 0.155 120.180 119.950 0.126 0.000 2.053 317 F HA 0.275 4.802 4.527 -0.001 0.000 0.213 317 F C 0.564 176.501 175.800 0.229 0.000 1.216 317 F CA -0.115 57.995 58.000 0.184 0.000 1.287 317 F CB -0.382 38.677 39.000 0.098 0.000 1.781 317 F HN 0.197 nan 8.300 nan 0.000 0.297 318 S N 2.576 118.455 115.700 0.298 0.000 2.533 318 S HA 0.505 4.975 4.470 -0.001 0.000 0.282 318 S C -0.659 174.018 174.600 0.129 0.000 1.304 318 S CA -0.331 57.965 58.200 0.159 0.000 1.063 318 S CB -0.010 63.303 63.200 0.187 0.000 0.881 318 S HN 0.481 nan 8.310 nan 0.000 0.493 319 R N 1.496 122.059 120.500 0.105 0.000 2.765 319 R HA 0.427 4.767 4.340 -0.001 0.000 0.277 319 R C -3.650 172.668 176.300 0.030 0.000 1.028 319 R CA -1.754 54.368 56.100 0.036 0.000 0.860 319 R CB 0.442 30.722 30.300 -0.033 0.000 1.270 319 R HN 0.302 nan 8.270 nan 0.000 0.484 320 P HA 0.137 nan 4.420 nan 0.000 0.274 320 P C -0.253 177.034 177.300 -0.022 0.000 1.231 320 P CA -0.289 62.785 63.100 -0.043 0.000 0.790 320 P CB 1.615 33.278 31.700 -0.063 0.000 0.951 321 A N 2.217 125.035 122.820 -0.002 0.000 2.308 321 A HA 0.264 4.583 4.320 -0.001 0.000 0.217 321 A C 2.081 179.677 177.584 0.020 0.000 1.216 321 A CA 0.776 52.853 52.037 0.066 0.000 0.864 321 A CB -1.119 17.941 19.000 0.101 0.000 0.902 321 A HN 0.607 nan 8.150 nan 0.000 0.499 322 G N 0.134 108.919 108.800 -0.024 0.000 2.440 322 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.218 322 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.218 322 G C 1.433 176.323 174.900 -0.016 0.000 1.154 322 G CA 1.256 46.341 45.100 -0.025 0.000 0.767 322 G HN 0.548 nan 8.290 nan 0.000 0.552 323 Q N -0.208 119.568 119.800 -0.040 0.000 2.119 323 Q HA 0.041 4.381 4.340 -0.001 0.000 0.201 323 Q C 2.799 178.803 176.000 0.007 0.000 0.972 323 Q CA 0.939 56.719 55.803 -0.038 0.000 0.847 323 Q CB -0.355 28.333 28.738 -0.083 0.000 0.903 323 Q HN 0.356 nan 8.270 nan 0.000 0.433 324 V N 0.468 120.395 119.914 0.023 0.000 2.295 324 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 324 V C 2.006 178.207 176.094 0.178 0.000 1.049 324 V CA 1.628 64.014 62.300 0.143 0.000 1.024 324 V CB -0.439 31.502 31.823 0.196 0.000 0.648 324 V HN 0.369 nan 8.190 nan 0.000 0.447 325 I N 0.326 120.977 120.570 0.135 0.000 2.226 325 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 325 I C 2.632 178.859 176.117 0.184 0.000 1.100 325 I CA 1.528 62.927 61.300 0.165 0.000 1.374 325 I CB -0.552 37.513 38.000 0.108 0.000 1.057 325 I HN 0.296 nan 8.210 nan 0.000 0.413 326 A N 0.084 122.968 122.820 0.106 0.000 1.933 326 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 326 A C 2.229 179.884 177.584 0.118 0.000 1.175 326 A CA 1.896 53.994 52.037 0.101 0.000 0.628 326 A CB -0.610 18.406 19.000 0.028 0.000 0.814 326 A HN 0.433 nan 8.150 nan 0.000 0.444 327 Q N -1.383 118.447 119.800 0.050 0.000 2.084 327 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 327 Q C 1.847 177.647 176.000 -0.334 0.000 0.978 327 Q CA 2.255 57.972 55.803 -0.144 0.000 0.844 327 Q CB -0.636 28.078 28.738 -0.040 0.000 0.898 327 Q HN 0.684 nan 8.270 nan 0.000 0.426 328 Y N -0.236 119.948 120.300 -0.194 0.000 2.207 328 Y HA -0.275 4.274 4.550 -0.001 0.000 0.287 328 Y C 2.005 177.937 175.900 0.053 0.000 1.156 328 Y CA 1.809 59.864 58.100 -0.076 0.000 1.182 328 Y CB -0.769 37.731 38.460 0.066 0.000 0.979 328 Y HN 0.386 nan 8.280 nan 0.000 0.521 329 Y N 1.124 121.395 120.300 -0.050 0.000 2.165 329 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 329 Y C 2.180 178.047 175.900 -0.056 0.000 1.155 329 Y CA 2.225 60.277 58.100 -0.081 0.000 1.164 329 Y CB -0.366 38.090 38.460 -0.007 0.000 0.978 329 Y HN 0.102 nan 8.280 nan 0.000 0.513 330 E N -0.128 120.017 120.200 -0.091 0.000 2.077 330 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 330 E C 2.128 178.802 176.600 0.124 0.000 0.989 330 E CA 1.133 57.477 56.400 -0.093 0.000 0.800 330 E CB -0.692 29.042 29.700 0.056 0.000 0.746 330 E HN 0.455 nan 8.360 nan 0.000 0.452 331 F N 0.946 120.918 119.950 0.036 0.000 2.102 331 F HA -0.106 4.420 4.527 -0.001 0.000 0.298 331 F C 2.462 178.204 175.800 -0.096 0.000 1.105 331 F CA 0.646 58.680 58.000 0.058 0.000 1.239 331 F CB -1.119 37.892 39.000 0.020 0.000 0.991 331 F HN -0.018 nan 8.300 nan 0.000 0.474 332 L N -0.637 120.531 121.223 -0.092 0.000 2.072 332 L HA -0.174 4.166 4.340 -0.001 0.000 0.205 332 L C 2.623 179.378 176.870 -0.192 0.000 1.079 332 L CA 1.164 55.879 54.840 -0.207 0.000 0.752 332 L CB -0.473 41.353 42.059 -0.388 0.000 0.906 332 L HN 0.036 nan 8.230 nan 0.000 0.436 333 R N 0.654 120.954 120.500 -0.333 0.000 2.075 333 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 333 R C 1.968 178.153 176.300 -0.193 0.000 1.126 333 R CA 1.674 57.565 56.100 -0.349 0.000 0.963 333 R CB -0.354 29.520 30.300 -0.710 0.000 0.858 333 R HN 0.253 nan 8.270 nan 0.000 0.435 334 L N -1.036 120.098 121.223 -0.148 0.000 2.189 334 L HA 0.339 4.679 4.340 -0.001 0.000 0.199 334 L C 1.253 178.136 176.870 0.022 0.000 1.074 334 L CA 0.280 55.059 54.840 -0.102 0.000 0.783 334 L CB -0.753 41.139 42.059 -0.278 0.000 0.955 334 L HN 0.538 nan 8.230 nan 0.000 0.460 335 G N 0.186 109.068 108.800 0.136 0.000 2.804 335 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.230 335 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.230 335 G C 0.390 175.394 174.900 0.172 0.000 1.386 335 G CA 0.237 45.410 45.100 0.121 0.000 0.875 335 G HN 0.210 nan 8.290 nan 0.000 0.557 336 R N 0.147 120.747 120.500 0.167 0.000 2.096 336 R HA -0.112 4.228 4.340 -0.001 0.000 0.240 336 R C 2.601 179.005 176.300 0.174 0.000 1.139 336 R CA 2.243 58.508 56.100 0.275 0.000 0.952 336 R CB -0.300 30.151 30.300 0.252 0.000 0.854 336 R HN 0.776 nan 8.270 nan 0.000 0.436 337 E N -0.656 119.607 120.200 0.106 0.000 2.110 337 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 337 E C 2.076 178.687 176.600 0.018 0.000 0.988 337 E CA 1.065 57.505 56.400 0.066 0.000 0.804 337 E CB -0.142 29.585 29.700 0.045 0.000 0.745 337 E HN 0.505 nan 8.360 nan 0.000 0.458 338 G N 0.177 108.971 108.800 -0.009 0.000 2.394 338 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.215 338 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.215 338 G C 1.165 175.961 174.900 -0.175 0.000 1.165 338 G CA 0.402 45.448 45.100 -0.090 0.000 0.784 338 G HN 0.197 nan 8.290 nan 0.000 0.535 339 Y N 1.377 121.492 120.300 -0.308 0.000 2.181 339 Y HA -0.099 4.450 4.550 -0.001 0.000 0.288 339 Y C 3.349 179.031 175.900 -0.364 0.000 1.146 339 Y CA 1.803 59.576 58.100 -0.544 0.000 1.164 339 Y CB -0.345 37.235 38.460 -1.466 0.000 0.982 339 Y HN 0.140 nan 8.280 nan 0.000 0.515 340 T N -0.148 114.376 114.554 -0.049 0.000 2.746 340 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 340 T C 1.777 176.520 174.700 0.073 0.000 1.039 340 T CA 1.643 63.814 62.100 0.117 0.000 1.142 340 T CB -0.164 68.806 68.868 0.171 0.000 0.866 340 T HN 0.292 nan 8.240 nan 0.000 0.444 341 K N 0.447 120.852 120.400 0.008 0.000 2.025 341 K HA -0.013 4.306 4.320 -0.001 0.000 0.207 341 K C 2.360 178.943 176.600 -0.028 0.000 1.049 341 K CA 0.883 57.166 56.287 -0.008 0.000 0.933 341 K CB -0.402 32.076 32.500 -0.037 0.000 0.714 341 K HN 0.127 nan 8.250 nan 0.000 0.438 342 V N 1.947 121.811 119.914 -0.084 0.000 2.261 342 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 342 V C 2.374 178.463 176.094 -0.008 0.000 1.047 342 V CA 1.667 63.903 62.300 -0.107 0.000 1.015 342 V CB -0.469 31.227 31.823 -0.212 0.000 0.642 342 V HN 0.340 nan 8.190 nan 0.000 0.446 343 Q N -0.136 119.707 119.800 0.070 0.000 2.119 343 Q HA -0.150 4.189 4.340 -0.001 0.000 0.201 343 Q C 2.112 178.244 176.000 0.220 0.000 0.972 343 Q CA 1.174 57.072 55.803 0.158 0.000 0.847 343 Q CB -0.798 28.121 28.738 0.302 0.000 0.903 343 Q HN 0.590 nan 8.270 nan 0.000 0.433 344 N N 1.033 119.860 118.700 0.212 0.000 2.149 344 N HA -0.105 4.634 4.740 -0.001 0.000 0.188 344 N C 1.646 177.240 175.510 0.140 0.000 1.019 344 N CA 1.402 54.578 53.050 0.210 0.000 0.857 344 N CB -0.231 38.328 38.487 0.120 0.000 0.997 344 N HN 0.300 nan 8.380 nan 0.000 0.426 345 A N 0.179 123.037 122.820 0.063 0.000 1.902 345 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 345 A C 2.506 180.105 177.584 0.024 0.000 1.181 345 A CA 1.709 53.757 52.037 0.017 0.000 0.623 345 A CB -0.677 18.303 19.000 -0.033 0.000 0.818 345 A HN 0.260 nan 8.150 nan 0.000 0.443 346 S N -1.397 114.314 115.700 0.018 0.000 2.356 346 S HA -0.135 4.334 4.470 -0.001 0.000 0.223 346 S C 1.832 176.413 174.600 -0.031 0.000 1.032 346 S CA 1.469 59.663 58.200 -0.010 0.000 1.005 346 S CB -0.556 62.618 63.200 -0.043 0.000 0.867 346 S HN 0.637 nan 8.310 nan 0.000 0.449 347 Y N 1.933 122.247 120.300 0.023 0.000 2.224 347 Y HA -0.156 4.393 4.550 -0.001 0.000 0.289 347 Y C 2.698 178.606 175.900 0.013 0.000 1.146 347 Y CA 1.307 59.409 58.100 0.003 0.000 1.182 347 Y CB -0.533 37.922 38.460 -0.007 0.000 0.983 347 Y HN 0.335 nan 8.280 nan 0.000 0.524 348 Q N -0.172 119.724 119.800 0.160 0.000 2.046 348 Q HA -0.153 4.186 4.340 -0.001 0.000 0.200 348 Q C 2.141 178.192 176.000 0.085 0.000 0.975 348 Q CA 2.035 57.893 55.803 0.093 0.000 0.836 348 Q CB -0.193 28.570 28.738 0.041 0.000 0.896 348 Q HN 0.329 nan 8.270 nan 0.000 0.428 349 V N 1.094 121.043 119.914 0.059 0.000 2.427 349 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 349 V C 2.380 178.554 176.094 0.134 0.000 1.051 349 V CA 1.671 64.009 62.300 0.064 0.000 1.048 349 V CB -1.050 30.767 31.823 -0.010 0.000 0.666 349 V HN 0.521 nan 8.190 nan 0.000 0.456 350 A N 0.221 123.109 122.820 0.114 0.000 1.858 350 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 350 A C 2.455 180.084 177.584 0.075 0.000 1.190 350 A CA 2.135 54.232 52.037 0.100 0.000 0.617 350 A CB -0.910 18.128 19.000 0.064 0.000 0.827 350 A HN 0.559 nan 8.150 nan 0.000 0.443 351 A N -1.523 121.348 122.820 0.084 0.000 1.908 351 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 351 A C 2.151 179.744 177.584 0.015 0.000 1.181 351 A CA 1.808 53.865 52.037 0.034 0.000 0.627 351 A CB -0.861 18.168 19.000 0.048 0.000 0.818 351 A HN 0.771 nan 8.150 nan 0.000 0.445 352 Y N 0.460 120.730 120.300 -0.049 0.000 2.097 352 Y HA -0.187 4.363 4.550 -0.001 0.000 0.282 352 Y C 1.973 177.820 175.900 -0.088 0.000 1.152 352 Y CA 1.901 59.959 58.100 -0.069 0.000 1.136 352 Y CB -0.445 37.977 38.460 -0.063 0.000 0.975 352 Y HN 0.215 nan 8.280 nan 0.000 0.498 353 L N -0.358 120.781 121.223 -0.140 0.000 2.046 353 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 353 L C 2.785 179.497 176.870 -0.264 0.000 1.077 353 L CA 1.220 55.918 54.840 -0.236 0.000 0.747 353 L CB -0.992 41.051 42.059 -0.026 0.000 0.896 353 L HN 0.369 nan 8.230 nan 0.000 0.432 354 A N -0.132 122.574 122.820 -0.189 0.000 1.877 354 A HA -0.303 4.016 4.320 -0.001 0.000 0.216 354 A C 1.970 179.274 177.584 -0.467 0.000 1.186 354 A CA 2.222 54.087 52.037 -0.288 0.000 0.620 354 A CB -0.689 18.152 19.000 -0.265 0.000 0.822 354 A HN 0.441 nan 8.150 nan 0.000 0.443 355 D N -0.820 119.359 120.400 -0.368 0.000 2.117 355 D HA -0.136 4.504 4.640 -0.001 0.000 0.197 355 D C 1.945 178.046 176.300 -0.333 0.000 0.987 355 D CA 1.444 55.243 54.000 -0.334 0.000 0.829 355 D CB -0.020 40.644 40.800 -0.228 0.000 0.961 355 D HN 0.394 nan 8.370 nan 0.000 0.460 356 E N -0.063 119.879 120.200 -0.430 0.000 2.072 356 E HA -0.050 4.299 4.350 -0.001 0.000 0.190 356 E C 2.472 178.881 176.600 -0.319 0.000 0.982 356 E CA 0.354 56.508 56.400 -0.410 0.000 0.803 356 E CB -0.153 29.170 29.700 -0.628 0.000 0.755 356 E HN 0.472 nan 8.360 nan 0.000 0.453 357 I N 1.285 121.642 120.570 -0.355 0.000 2.394 357 I HA -0.217 3.952 4.170 -0.001 0.000 0.251 357 I C 2.412 178.519 176.117 -0.017 0.000 1.136 357 I CA 0.845 61.930 61.300 -0.358 0.000 1.425 357 I CB -0.306 37.363 38.000 -0.552 0.000 1.079 357 I HN -0.024 nan 8.210 nan 0.000 0.425 358 A N 1.003 123.843 122.820 0.034 0.000 1.978 358 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 358 A C 2.191 179.814 177.584 0.065 0.000 1.170 358 A CA 1.560 53.711 52.037 0.190 0.000 0.636 358 A CB -0.423 18.488 19.000 -0.148 0.000 0.810 358 A HN 0.385 nan 8.150 nan 0.000 0.448 359 K N -0.502 119.878 120.400 -0.033 0.000 2.432 359 K HA 0.176 4.496 4.320 -0.001 0.000 0.196 359 K C 1.015 177.601 176.600 -0.023 0.000 1.038 359 K CA 0.528 56.789 56.287 -0.043 0.000 0.986 359 K CB -0.085 32.373 32.500 -0.070 0.000 0.782 359 K HN 0.486 nan 8.250 nan 0.000 0.485 360 L N -0.488 120.744 121.223 0.015 0.000 2.585 360 L HA 0.216 4.555 4.340 -0.001 0.000 0.226 360 L C 0.896 177.786 176.870 0.033 0.000 1.113 360 L CA -0.367 54.517 54.840 0.073 0.000 0.876 360 L CB 0.580 42.723 42.059 0.139 0.000 1.072 360 L HN 0.105 nan 8.230 nan 0.000 0.468 361 G N -0.260 108.366 108.800 -0.290 0.000 2.559 361 G HA2 0.343 4.302 3.960 -0.001 0.000 0.291 361 G HA3 0.343 4.302 3.960 -0.001 0.000 0.291 361 G C -2.957 171.349 174.900 -0.991 0.000 1.424 361 G CA -0.491 44.141 45.100 -0.780 0.000 0.786 361 G HN -0.325 nan 8.290 nan 0.000 0.485 362 P HA 0.274 nan 4.420 nan 0.000 0.244 362 P C -1.321 175.831 177.300 -0.248 0.000 1.769 362 P CA -0.020 62.870 63.100 -0.350 0.000 1.102 362 P CB -0.427 31.154 31.700 -0.199 0.000 1.937 363 Y N -0.045 120.274 120.300 0.033 0.000 2.457 363 Y HA 0.499 5.048 4.550 -0.001 0.000 0.333 363 Y C 0.933 176.823 175.900 -0.016 0.000 1.119 363 Y CA -1.734 56.344 58.100 -0.037 0.000 1.143 363 Y CB 1.507 39.809 38.460 -0.263 0.000 1.230 363 Y HN 0.226 nan 8.280 nan 0.000 0.469 364 E N 2.173 122.439 120.200 0.109 0.000 2.155 364 E HA 0.444 4.793 4.350 -0.001 0.000 0.264 364 E C -1.832 174.791 176.600 0.038 0.000 0.886 364 E CA -0.508 55.966 56.400 0.123 0.000 0.752 364 E CB 0.625 30.378 29.700 0.087 0.000 1.133 364 E HN 0.435 nan 8.360 nan 0.000 0.414 365 F N 4.172 124.201 119.950 0.132 0.000 2.384 365 F HA 0.317 4.843 4.527 -0.001 0.000 0.338 365 F C 1.088 176.946 175.800 0.097 0.000 1.103 365 F CA -0.342 57.736 58.000 0.129 0.000 1.157 365 F CB 0.872 39.914 39.000 0.070 0.000 1.167 365 F HN 0.556 nan 8.300 nan 0.000 0.529 366 I N 0.462 121.172 120.570 0.233 0.000 3.445 366 I HA 0.082 4.252 4.170 -0.001 0.000 0.288 366 I C 0.144 176.355 176.117 0.156 0.000 1.198 366 I CA 0.593 61.990 61.300 0.161 0.000 1.417 366 I CB 0.680 38.741 38.000 0.101 0.000 1.205 366 I HN 0.473 nan 8.210 nan 0.000 0.448 367 C N 0.832 120.244 119.300 0.186 0.000 2.686 367 C HA 0.501 4.960 4.460 -0.001 0.000 0.318 367 C C 0.855 175.950 174.990 0.176 0.000 1.160 367 C CA -0.196 58.898 59.018 0.126 0.000 1.396 367 C CB 0.966 28.746 27.740 0.068 0.000 1.924 367 C HN 0.486 nan 8.230 nan 0.000 0.471 368 T N 0.236 114.842 114.554 0.087 0.000 3.288 368 T HA 0.414 4.764 4.350 -0.001 0.000 0.293 368 T C 1.060 175.771 174.700 0.020 0.000 1.008 368 T CA 0.719 62.838 62.100 0.031 0.000 0.929 368 T CB -0.010 68.806 68.868 -0.087 0.000 1.152 368 T HN 2.263 nan 8.240 nan 0.000 0.517 369 G N 2.172 111.002 108.800 0.049 0.000 2.176 369 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.252 369 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.252 369 G C -0.010 174.987 174.900 0.161 0.000 1.024 369 G CA -0.334 44.833 45.100 0.111 0.000 0.755 369 G HN 0.696 nan 8.290 nan 0.000 0.507 370 R N 0.353 120.880 120.500 0.045 0.000 2.234 370 R HA 0.288 4.628 4.340 -0.001 0.000 0.324 370 R C -0.871 175.343 176.300 -0.143 0.000 1.054 370 R CA -1.366 54.711 56.100 -0.038 0.000 0.912 370 R CB 1.235 31.513 30.300 -0.036 0.000 1.030 370 R HN 0.114 nan 8.270 nan 0.000 0.455 371 P HA -0.182 nan 4.420 nan 0.000 0.222 371 P C 0.147 177.341 177.300 -0.177 0.000 1.147 371 P CA 1.245 63.926 63.100 -0.698 0.000 0.790 371 P CB 0.264 31.377 31.700 -0.979 0.000 0.780 372 D N -0.495 119.867 120.400 -0.064 0.000 2.349 372 D HA -0.087 4.552 4.640 -0.001 0.000 0.215 372 D C 1.400 177.847 176.300 0.245 0.000 1.016 372 D CA 0.647 54.706 54.000 0.099 0.000 0.870 372 D CB -0.536 40.292 40.800 0.046 0.000 0.917 372 D HN 0.273 nan 8.370 nan 0.000 0.524 373 E N -0.488 119.772 120.200 0.100 0.000 2.434 373 E HA 0.395 4.745 4.350 -0.001 0.000 0.207 373 E C 0.994 177.399 176.600 -0.325 0.000 0.929 373 E CA 0.278 56.737 56.400 0.099 0.000 1.001 373 E CB 1.227 30.948 29.700 0.035 0.000 1.016 373 E HN 0.304 nan 8.360 nan 0.000 0.502 374 G N 1.402 109.792 108.800 -0.682 0.000 2.393 374 G HA2 0.275 4.234 3.960 -0.001 0.000 0.264 374 G HA3 0.275 4.234 3.960 -0.001 0.000 0.264 374 G C -1.179 173.181 174.900 -0.899 0.000 1.221 374 G CA -0.639 43.584 45.100 -1.462 0.000 0.912 374 G HN 0.097 nan 8.290 nan 0.000 0.483 375 I N -1.278 118.916 120.570 -0.627 0.000 3.078 375 I HA 0.649 4.818 4.170 -0.001 0.000 0.318 375 I C -2.343 173.569 176.117 -0.341 0.000 1.016 375 I CA -2.480 58.565 61.300 -0.424 0.000 1.130 375 I CB 1.906 39.675 38.000 -0.385 0.000 1.397 375 I HN 0.092 nan 8.210 nan 0.000 0.570 376 P HA 0.218 nan 4.420 nan 0.000 0.235 376 P C -0.973 176.220 177.300 -0.178 0.000 1.765 376 P CA 0.233 63.016 63.100 -0.529 0.000 1.034 376 P CB -0.196 31.081 31.700 -0.704 0.000 1.984 377 A N 0.840 123.597 122.820 -0.106 0.000 2.469 377 A HA 0.712 5.031 4.320 -0.001 0.000 0.299 377 A C -1.003 176.597 177.584 0.027 0.000 1.098 377 A CA -0.647 51.362 52.037 -0.047 0.000 0.737 377 A CB 1.606 20.559 19.000 -0.078 0.000 1.312 377 A HN 0.039 nan 8.150 nan 0.000 0.414 378 V N 0.232 120.189 119.914 0.073 0.000 2.487 378 V HA 0.562 4.682 4.120 -0.001 0.000 0.298 378 V C -0.681 175.534 176.094 0.201 0.000 1.028 378 V CA -0.506 61.899 62.300 0.175 0.000 0.860 378 V CB 1.062 33.007 31.823 0.204 0.000 0.991 378 V HN 1.087 nan 8.190 nan 0.000 0.427 379 C N 7.777 127.221 119.300 0.241 0.000 2.481 379 C HA 0.932 5.391 4.460 -0.001 0.000 0.324 379 C C -0.904 174.159 174.990 0.121 0.000 1.170 379 C CA -0.670 58.406 59.018 0.096 0.000 1.361 379 C CB 0.161 27.928 27.740 0.046 0.000 1.977 379 C HN 0.872 nan 8.230 nan 0.000 0.459 380 F N 3.824 123.592 119.950 -0.304 0.000 2.715 380 F HA 0.873 5.399 4.527 -0.001 0.000 0.318 380 F C -1.005 174.561 175.800 -0.390 0.000 1.141 380 F CA -1.010 56.697 58.000 -0.489 0.000 0.950 380 F CB 1.030 39.359 39.000 -1.118 0.000 1.374 380 F HN 0.660 nan 8.300 nan 0.000 0.477 381 K N 0.770 121.050 120.400 -0.201 0.000 2.495 381 K HA 0.704 5.023 4.320 -0.001 0.000 0.268 381 K C -1.748 174.880 176.600 0.046 0.000 1.008 381 K CA -1.042 55.135 56.287 -0.184 0.000 0.882 381 K CB 2.284 34.694 32.500 -0.151 0.000 1.443 381 K HN 0.798 nan 8.250 nan 0.000 0.447 382 L N 1.974 123.227 121.223 0.049 0.000 2.426 382 L HA 0.222 4.561 4.340 -0.001 0.000 0.271 382 L C 0.243 177.143 176.870 0.050 0.000 1.169 382 L CA -0.506 54.406 54.840 0.120 0.000 0.836 382 L CB 0.476 42.550 42.059 0.025 0.000 1.112 382 L HN 0.549 nan 8.230 nan 0.000 0.465 383 K N 1.793 122.222 120.400 0.047 0.000 2.414 383 K HA 0.044 4.364 4.320 -0.001 0.000 0.272 383 K C -0.548 176.051 176.600 -0.002 0.000 0.993 383 K CA -0.596 55.704 56.287 0.022 0.000 0.964 383 K CB 0.313 32.821 32.500 0.013 0.000 0.925 383 K HN 0.439 nan 8.250 nan 0.000 0.487 384 D N 0.856 121.255 120.400 -0.002 0.000 2.488 384 D HA -0.006 4.633 4.640 -0.001 0.000 0.238 384 D C 1.240 177.531 176.300 -0.014 0.000 1.138 384 D CA 1.205 55.199 54.000 -0.010 0.000 0.873 384 D CB 0.743 41.540 40.800 -0.006 0.000 1.183 384 D HN 0.808 nan 8.370 nan 0.000 0.458 385 G N 1.804 110.593 108.800 -0.019 0.000 2.155 385 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.257 385 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.257 385 G C 0.313 175.195 174.900 -0.031 0.000 0.983 385 G CA 0.444 45.531 45.100 -0.021 0.000 0.676 385 G HN 0.491 nan 8.290 nan 0.000 0.528 386 E N 0.418 120.594 120.200 -0.040 0.000 2.151 386 E HA 0.547 4.897 4.350 -0.001 0.000 0.275 386 E C -0.988 175.561 176.600 -0.085 0.000 0.936 386 E CA -0.664 55.701 56.400 -0.059 0.000 0.777 386 E CB 1.166 30.828 29.700 -0.063 0.000 1.108 386 E HN 0.140 nan 8.360 nan 0.000 0.401 387 D N 4.546 124.891 120.400 -0.092 0.000 2.446 387 D HA 0.300 4.940 4.640 -0.001 0.000 0.251 387 D C -2.018 174.196 176.300 -0.144 0.000 1.137 387 D CA -1.942 51.988 54.000 -0.116 0.000 0.890 387 D CB 1.312 42.070 40.800 -0.069 0.000 1.071 387 D HN 0.220 nan 8.370 nan 0.000 0.528 388 P HA 0.280 nan 4.420 nan 0.000 0.249 388 P C 0.649 177.871 177.300 -0.131 0.000 1.229 388 P CA 0.153 63.103 63.100 -0.250 0.000 0.788 388 P CB 0.569 31.977 31.700 -0.488 0.000 1.072 389 G N -0.738 107.985 108.800 -0.129 0.000 2.134 389 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.209 389 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.209 389 G C -0.264 174.732 174.900 0.161 0.000 0.993 389 G CA -0.112 45.012 45.100 0.040 0.000 0.669 389 G HN 0.516 nan 8.290 nan 0.000 0.519 390 Y N -2.172 118.163 120.300 0.059 0.000 2.662 390 Y HA 0.704 5.254 4.550 -0.001 0.000 0.334 390 Y C -0.258 175.683 175.900 0.069 0.000 1.185 390 Y CA -0.847 57.294 58.100 0.068 0.000 1.074 390 Y CB 0.328 38.831 38.460 0.073 0.000 1.330 390 Y HN 0.810 nan 8.280 nan 0.000 0.458 391 T N -0.471 114.238 114.554 0.259 0.000 2.952 391 T HA 0.477 4.827 4.350 -0.001 0.000 0.286 391 T C 0.585 175.436 174.700 0.252 0.000 1.024 391 T CA -0.964 61.235 62.100 0.165 0.000 1.029 391 T CB 1.270 70.245 68.868 0.178 0.000 1.094 391 T HN 0.867 nan 8.240 nan 0.000 0.515 392 L N 0.020 121.276 121.223 0.055 0.000 2.362 392 L HA -0.017 4.322 4.340 -0.001 0.000 0.219 392 L C 2.102 178.932 176.870 -0.068 0.000 1.134 392 L CA 1.034 55.847 54.840 -0.045 0.000 0.807 392 L CB -0.698 41.186 42.059 -0.293 0.000 0.927 392 L HN 0.691 nan 8.230 nan 0.000 0.447 393 Y N 0.436 120.746 120.300 0.016 0.000 2.200 393 Y HA -0.222 4.328 4.550 -0.001 0.000 0.290 393 Y C 2.500 178.415 175.900 0.025 0.000 1.137 393 Y CA 1.100 59.208 58.100 0.014 0.000 1.163 393 Y CB -0.410 38.065 38.460 0.024 0.000 0.988 393 Y HN 0.224 nan 8.280 nan 0.000 0.518 394 D N -0.286 120.250 120.400 0.228 0.000 2.117 394 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 394 D C 2.205 178.536 176.300 0.053 0.000 0.987 394 D CA 1.029 55.117 54.000 0.145 0.000 0.829 394 D CB -0.493 40.416 40.800 0.181 0.000 0.961 394 D HN 0.250 nan 8.370 nan 0.000 0.460 395 L N 0.752 121.980 121.223 0.009 0.000 2.093 395 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 395 L C 2.281 179.086 176.870 -0.109 0.000 1.085 395 L CA 1.473 56.221 54.840 -0.154 0.000 0.755 395 L CB -0.834 41.079 42.059 -0.243 0.000 0.904 395 L HN -0.129 nan 8.230 nan 0.000 0.435 396 S N -0.814 114.867 115.700 -0.033 0.000 2.368 396 S HA -0.275 4.194 4.470 -0.001 0.000 0.225 396 S C 2.068 176.685 174.600 0.029 0.000 1.030 396 S CA 1.618 59.821 58.200 0.005 0.000 0.999 396 S CB -0.354 62.877 63.200 0.052 0.000 0.844 396 S HN 0.673 nan 8.310 nan 0.000 0.459 397 E N 0.058 120.282 120.200 0.039 0.000 2.077 397 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 397 E C 2.309 178.904 176.600 -0.008 0.000 0.989 397 E CA 0.809 57.226 56.400 0.029 0.000 0.800 397 E CB -0.047 29.674 29.700 0.035 0.000 0.746 397 E HN 0.258 nan 8.360 nan 0.000 0.452 398 R N 0.361 120.839 120.500 -0.037 0.000 2.091 398 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 398 R C 2.511 178.786 176.300 -0.042 0.000 1.136 398 R CA 0.910 56.961 56.100 -0.080 0.000 0.959 398 R CB -0.864 29.373 30.300 -0.105 0.000 0.856 398 R HN 0.346 nan 8.270 nan 0.000 0.437 399 L N -0.015 121.202 121.223 -0.011 0.000 2.093 399 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 399 L C 2.768 179.735 176.870 0.162 0.000 1.085 399 L CA 1.076 55.972 54.840 0.094 0.000 0.755 399 L CB -0.341 41.760 42.059 0.070 0.000 0.904 399 L HN 0.127 nan 8.230 nan 0.000 0.435 400 R N 0.175 120.731 120.500 0.093 0.000 2.096 400 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 400 R C 2.225 178.545 176.300 0.034 0.000 1.127 400 R CA 1.241 57.388 56.100 0.077 0.000 0.968 400 R CB -0.271 30.061 30.300 0.052 0.000 0.861 400 R HN 0.337 nan 8.270 nan 0.000 0.440 401 L N -0.092 121.132 121.223 0.002 0.000 2.362 401 L HA -0.119 4.220 4.340 -0.001 0.000 0.219 401 L C 1.691 178.546 176.870 -0.026 0.000 1.134 401 L CA 1.102 55.920 54.840 -0.036 0.000 0.807 401 L CB -0.083 41.922 42.059 -0.091 0.000 0.927 401 L HN 0.097 nan 8.230 nan 0.000 0.447 402 R N -0.659 119.858 120.500 0.027 0.000 2.393 402 R HA 0.207 4.546 4.340 -0.001 0.000 0.244 402 R C 1.234 177.505 176.300 -0.048 0.000 0.920 402 R CA 0.546 56.674 56.100 0.047 0.000 1.076 402 R CB 0.633 31.039 30.300 0.177 0.000 1.119 402 R HN 0.331 nan 8.270 nan 0.000 0.524 403 G N 0.201 108.960 108.800 -0.069 0.000 2.194 403 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.236 403 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.236 403 G C -0.365 174.415 174.900 -0.200 0.000 0.987 403 G CA -0.408 44.575 45.100 -0.195 0.000 0.635 403 G HN 0.257 nan 8.290 nan 0.000 0.520 404 W N 0.533 121.851 121.300 0.030 0.000 2.438 404 W HA 0.714 5.374 4.660 -0.001 0.000 0.324 404 W C 0.374 176.902 176.519 0.015 0.000 1.119 404 W CA -0.857 56.506 57.345 0.030 0.000 1.221 404 W CB 1.255 30.747 29.460 0.053 0.000 1.253 404 W HN 0.110 nan 8.180 nan 0.000 0.555 405 Q N 2.485 122.449 119.800 0.275 0.000 2.413 405 Q HA 0.467 4.806 4.340 -0.001 0.000 0.258 405 Q C -1.676 174.409 176.000 0.142 0.000 1.037 405 Q CA -0.435 55.468 55.803 0.166 0.000 0.764 405 Q CB 1.120 29.929 28.738 0.118 0.000 1.217 405 Q HN 0.379 nan 8.270 nan 0.000 0.490 406 V N 7.683 127.667 119.914 0.116 0.000 2.325 406 V HA 0.459 4.578 4.120 -0.001 0.000 0.280 406 V C -2.137 173.992 176.094 0.058 0.000 1.016 406 V CA -1.671 60.666 62.300 0.062 0.000 0.818 406 V CB 1.308 33.154 31.823 0.038 0.000 1.019 406 V HN 0.751 nan 8.190 nan 0.000 0.434 407 P HA 0.240 nan 4.420 nan 0.000 0.265 407 P C -0.598 176.734 177.300 0.054 0.000 1.193 407 P CA 0.220 63.422 63.100 0.169 0.000 0.765 407 P CB 1.371 33.243 31.700 0.287 0.000 0.823 408 A N 4.135 126.983 122.820 0.046 0.000 2.343 408 A HA 0.844 5.164 4.320 -0.001 0.000 0.316 408 A C -0.786 176.746 177.584 -0.088 0.000 1.104 408 A CA -0.524 51.344 52.037 -0.281 0.000 0.768 408 A CB 0.655 19.455 19.000 -0.333 0.000 1.213 408 A HN 0.548 nan 8.150 nan 0.000 0.456 409 F N -0.790 119.033 119.950 -0.212 0.000 2.741 409 F HA 0.722 5.248 4.527 -0.001 0.000 0.311 409 F C 0.016 175.779 175.800 -0.063 0.000 1.149 409 F CA -0.583 57.395 58.000 -0.037 0.000 0.930 409 F CB 0.760 39.796 39.000 0.060 0.000 1.312 409 F HN 0.546 nan 8.300 nan 0.000 0.450 410 T N 0.399 115.125 114.554 0.286 0.000 2.904 410 T HA 0.642 4.991 4.350 -0.001 0.000 0.290 410 T C -0.049 174.801 174.700 0.249 0.000 1.018 410 T CA -0.723 61.475 62.100 0.164 0.000 1.075 410 T CB 1.079 70.048 68.868 0.168 0.000 0.986 410 T HN 0.732 nan 8.240 nan 0.000 0.523 411 L N 1.211 122.491 121.223 0.096 0.000 2.468 411 L HA 0.558 4.898 4.340 -0.001 0.000 0.254 411 L C 1.533 178.347 176.870 -0.094 0.000 1.171 411 L CA -0.746 54.104 54.840 0.018 0.000 0.809 411 L CB 0.316 42.341 42.059 -0.055 0.000 1.155 411 L HN 0.991 nan 8.230 nan 0.000 0.473 412 G N -0.840 107.751 108.800 -0.348 0.000 2.666 412 G HA2 0.470 4.430 3.960 -0.001 0.000 0.207 412 G HA3 0.470 4.430 3.960 -0.001 0.000 0.207 412 G C 0.501 175.298 174.900 -0.172 0.000 1.481 412 G CA 0.038 44.969 45.100 -0.282 0.000 1.071 412 G HN 0.953 nan 8.290 nan 0.000 0.572 413 G N -0.232 108.493 108.800 -0.125 0.000 2.661 413 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.327 413 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.327 413 G C 0.462 175.330 174.900 -0.054 0.000 1.320 413 G CA 0.816 45.873 45.100 -0.072 0.000 0.997 413 G HN 0.715 nan 8.290 nan 0.000 0.543 414 E N 1.396 121.563 120.200 -0.054 0.000 2.434 414 E HA 0.508 4.858 4.350 -0.001 0.000 0.243 414 E C 0.666 177.240 176.600 -0.043 0.000 1.250 414 E CA 0.378 56.754 56.400 -0.041 0.000 1.568 414 E CB 0.334 30.012 29.700 -0.037 0.000 1.435 414 E HN 0.841 nan 8.360 nan 0.000 0.432 415 A N 0.276 123.067 122.820 -0.048 0.000 2.573 415 A HA 0.124 4.443 4.320 -0.001 0.000 0.269 415 A C 1.213 178.779 177.584 -0.030 0.000 0.901 415 A CA -0.386 51.625 52.037 -0.043 0.000 1.066 415 A CB 0.078 19.044 19.000 -0.057 0.000 1.221 415 A HN 0.125 nan 8.150 nan 0.000 0.483 416 T N 1.331 115.875 114.554 -0.017 0.000 2.996 416 T HA -0.141 4.208 4.350 -0.001 0.000 0.271 416 T C 1.553 176.266 174.700 0.022 0.000 1.126 416 T CA 1.850 63.954 62.100 0.007 0.000 1.103 416 T CB -0.255 68.619 68.868 0.011 0.000 0.870 416 T HN 0.816 nan 8.240 nan 0.000 0.528 417 D N 0.272 120.676 120.400 0.008 0.000 2.301 417 D HA 0.015 4.654 4.640 -0.001 0.000 0.206 417 D C 0.782 177.081 176.300 -0.002 0.000 0.979 417 D CA -0.022 53.985 54.000 0.013 0.000 0.874 417 D CB -0.167 40.636 40.800 0.005 0.000 0.968 417 D HN 0.350 nan 8.370 nan 0.000 0.510 418 I N 2.024 122.580 120.570 -0.024 0.000 2.517 418 I HA 0.013 4.183 4.170 -0.001 0.000 0.285 418 I C -0.213 175.846 176.117 -0.096 0.000 1.106 418 I CA -0.274 60.992 61.300 -0.057 0.000 1.402 418 I CB 1.446 39.410 38.000 -0.060 0.000 1.399 418 I HN -0.231 nan 8.210 nan 0.000 0.535 419 V N 7.887 127.708 119.914 -0.156 0.000 2.370 419 V HA 0.378 4.498 4.120 -0.001 0.000 0.279 419 V C 0.177 176.022 176.094 -0.415 0.000 1.029 419 V CA -0.531 61.591 62.300 -0.297 0.000 0.870 419 V CB 1.505 33.115 31.823 -0.355 0.000 0.984 419 V HN 0.568 nan 8.190 nan 0.000 0.451 420 V N 2.862 122.423 119.914 -0.588 0.000 3.046 420 V HA 0.768 4.888 4.120 -0.001 0.000 0.316 420 V C -0.548 174.980 176.094 -0.944 0.000 1.104 420 V CA -0.998 60.877 62.300 -0.709 0.000 1.006 420 V CB 2.179 33.649 31.823 -0.589 0.000 1.058 420 V HN 0.847 nan 8.190 nan 0.000 0.440 421 M N 2.886 121.900 119.600 -0.977 0.000 2.321 421 M HA 0.639 5.119 4.480 -0.001 0.000 0.315 421 M C -0.787 175.140 176.300 -0.622 0.000 1.052 421 M CA -0.641 54.154 55.300 -0.842 0.000 0.936 421 M CB 1.643 33.650 32.600 -0.989 0.000 1.639 421 M HN 0.956 nan 8.290 nan 0.000 0.433 422 R N 5.392 125.716 120.500 -0.295 0.000 2.561 422 R HA 0.666 5.005 4.340 -0.001 0.000 0.297 422 R C -1.978 174.309 176.300 -0.021 0.000 0.969 422 R CA -0.487 55.568 56.100 -0.076 0.000 0.879 422 R CB 1.376 31.741 30.300 0.108 0.000 1.178 422 R HN 0.825 nan 8.270 nan 0.000 0.445 423 I N 4.816 125.386 120.570 0.000 0.000 2.389 423 I HA 0.291 4.460 4.170 -0.001 0.000 0.288 423 I C -0.410 175.663 176.117 -0.074 0.000 0.999 423 I CA -0.960 60.326 61.300 -0.023 0.000 1.129 423 I CB 1.919 39.945 38.000 0.043 0.000 1.288 423 I HN 0.496 nan 8.210 nan 0.000 0.444 424 M N 6.727 126.230 119.600 -0.163 0.000 2.209 424 M HA 0.363 4.843 4.480 -0.001 0.000 0.355 424 M C -1.073 175.147 176.300 -0.133 0.000 1.171 424 M CA -0.105 55.071 55.300 -0.207 0.000 1.069 424 M CB 0.785 33.152 32.600 -0.389 0.000 1.622 424 M HN 0.573 nan 8.290 nan 0.000 0.459 425 C N 6.170 125.474 119.300 0.005 0.000 2.206 425 C HA 0.571 5.031 4.460 -0.001 0.000 0.324 425 C C 0.274 175.360 174.990 0.160 0.000 1.120 425 C CA -0.873 58.241 59.018 0.159 0.000 1.546 425 C CB -0.834 27.040 27.740 0.223 0.000 2.023 425 C HN 0.817 nan 8.230 nan 0.000 0.448 426 R N 1.035 121.588 120.500 0.088 0.000 2.607 426 R HA 0.512 4.851 4.340 -0.001 0.000 0.261 426 R C 0.339 176.665 176.300 0.042 0.000 1.051 426 R CA -0.859 55.258 56.100 0.029 0.000 1.110 426 R CB 1.014 31.256 30.300 -0.096 0.000 1.158 426 R HN 0.626 nan 8.270 nan 0.000 0.543 427 R N 0.222 120.705 120.500 -0.028 0.000 2.538 427 R HA -0.030 4.310 4.340 -0.001 0.000 0.282 427 R C 0.527 176.717 176.300 -0.185 0.000 1.009 427 R CA 1.731 57.741 56.100 -0.151 0.000 1.063 427 R CB 0.001 30.173 30.300 -0.214 0.000 0.945 427 R HN 0.912 nan 8.270 nan 0.000 0.414 428 G N 3.835 112.459 108.800 -0.294 0.000 2.313 428 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.215 428 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.215 428 G C -0.145 174.656 174.900 -0.165 0.000 1.023 428 G CA -0.014 44.952 45.100 -0.223 0.000 0.626 428 G HN 0.585 nan 8.290 nan 0.000 0.503 429 F N 4.625 124.441 119.950 -0.223 0.000 2.619 429 F HA 0.567 5.094 4.527 -0.001 0.000 0.350 429 F C 0.500 176.298 175.800 -0.003 0.000 1.259 429 F CA -1.230 56.666 58.000 -0.173 0.000 1.204 429 F CB -0.048 38.925 39.000 -0.046 0.000 1.556 429 F HN 0.083 nan 8.300 nan 0.000 0.650 430 E N 3.433 123.613 120.200 -0.034 0.000 2.312 430 E HA 0.046 4.395 4.350 -0.001 0.000 0.259 430 E C 1.292 177.850 176.600 -0.071 0.000 1.122 430 E CA -0.452 55.966 56.400 0.030 0.000 0.922 430 E CB 0.695 30.507 29.700 0.188 0.000 1.109 430 E HN 0.566 nan 8.360 nan 0.000 0.442 431 M N 2.046 121.572 119.600 -0.123 0.000 2.103 431 M HA -0.242 4.237 4.480 -0.001 0.000 0.255 431 M C 1.267 177.460 176.300 -0.177 0.000 1.074 431 M CA 2.073 57.248 55.300 -0.208 0.000 1.090 431 M CB -0.559 31.899 32.600 -0.236 0.000 1.325 431 M HN 0.556 nan 8.290 nan 0.000 0.403 432 D N -1.441 118.879 120.400 -0.134 0.000 2.219 432 D HA -0.200 4.440 4.640 -0.001 0.000 0.205 432 D C 1.855 178.054 176.300 -0.170 0.000 0.970 432 D CA 1.349 55.242 54.000 -0.179 0.000 0.851 432 D CB -0.971 39.678 40.800 -0.252 0.000 0.943 432 D HN 0.463 nan 8.370 nan 0.000 0.488 433 F N 1.756 121.664 119.950 -0.069 0.000 2.206 433 F HA 0.128 4.654 4.527 -0.001 0.000 0.298 433 F C 2.918 178.723 175.800 0.008 0.000 1.090 433 F CA 0.920 58.972 58.000 0.087 0.000 1.323 433 F CB -0.473 38.605 39.000 0.130 0.000 1.028 433 F HN 0.031 nan 8.300 nan 0.000 0.492 434 A N -0.267 122.443 122.820 -0.184 0.000 1.933 434 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 434 A C 2.121 179.749 177.584 0.074 0.000 1.175 434 A CA 1.818 53.765 52.037 -0.150 0.000 0.628 434 A CB -0.800 18.094 19.000 -0.178 0.000 0.814 434 A HN 0.444 nan 8.150 nan 0.000 0.444 435 E N -0.665 119.581 120.200 0.077 0.000 2.106 435 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 435 E C 1.848 178.517 176.600 0.115 0.000 0.984 435 E CA 1.163 57.631 56.400 0.114 0.000 0.806 435 E CB -0.162 29.557 29.700 0.033 0.000 0.750 435 E HN 0.458 nan 8.360 nan 0.000 0.458 436 L N 0.680 121.997 121.223 0.157 0.000 2.056 436 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 436 L C 2.193 179.242 176.870 0.297 0.000 1.078 436 L CA 1.222 56.218 54.840 0.261 0.000 0.749 436 L CB -0.555 41.732 42.059 0.380 0.000 0.901 436 L HN 0.288 nan 8.230 nan 0.000 0.433 437 L N -0.722 120.583 121.223 0.137 0.000 2.012 437 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 437 L C 2.297 179.116 176.870 -0.085 0.000 1.073 437 L CA 1.895 56.531 54.840 -0.341 0.000 0.748 437 L CB -0.695 40.991 42.059 -0.622 0.000 0.891 437 L HN 0.291 nan 8.230 nan 0.000 0.431 438 L N -0.650 120.567 121.223 -0.011 0.000 2.042 438 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 438 L C 2.671 179.594 176.870 0.089 0.000 1.076 438 L CA 1.123 55.965 54.840 0.002 0.000 0.749 438 L CB -0.728 41.310 42.059 -0.036 0.000 0.893 438 L HN 0.319 nan 8.230 nan 0.000 0.432 439 E N 0.000 120.265 120.200 0.108 0.000 2.077 439 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 439 E C 1.782 178.472 176.600 0.150 0.000 0.989 439 E CA 1.103 57.577 56.400 0.123 0.000 0.800 439 E CB -0.253 29.520 29.700 0.122 0.000 0.746 439 E HN 0.481 nan 8.360 nan 0.000 0.452 440 D N -0.351 120.160 120.400 0.186 0.000 2.183 440 D HA -0.130 4.509 4.640 -0.001 0.000 0.203 440 D C 1.820 178.205 176.300 0.142 0.000 0.969 440 D CA 0.544 54.664 54.000 0.200 0.000 0.842 440 D CB -0.231 40.785 40.800 0.360 0.000 0.957 440 D HN 0.198 nan 8.370 nan 0.000 0.484 441 Y N 2.029 122.326 120.300 -0.006 0.000 2.163 441 Y HA -0.161 4.389 4.550 -0.001 0.000 0.288 441 Y C 2.119 178.021 175.900 0.003 0.000 1.136 441 Y CA 1.557 59.642 58.100 -0.025 0.000 1.147 441 Y CB 0.075 38.503 38.460 -0.054 0.000 0.987 441 Y HN -0.178 nan 8.280 nan 0.000 0.509 442 K N -0.302 120.269 120.400 0.284 0.000 2.097 442 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 442 K C 2.315 178.986 176.600 0.118 0.000 1.049 442 K CA 1.137 57.539 56.287 0.193 0.000 0.933 442 K CB -0.393 32.191 32.500 0.140 0.000 0.717 442 K HN 0.365 nan 8.250 nan 0.000 0.442 443 A N 1.147 124.031 122.820 0.108 0.000 1.933 443 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 443 A C 2.209 179.841 177.584 0.080 0.000 1.175 443 A CA 1.836 53.931 52.037 0.096 0.000 0.628 443 A CB -0.494 18.562 19.000 0.094 0.000 0.814 443 A HN 0.177 nan 8.150 nan 0.000 0.444 444 S N -0.057 115.653 115.700 0.016 0.000 2.368 444 S HA -0.069 4.401 4.470 -0.001 0.000 0.224 444 S C 1.824 176.393 174.600 -0.052 0.000 1.029 444 S CA 1.348 59.520 58.200 -0.046 0.000 0.988 444 S CB -0.448 62.651 63.200 -0.169 0.000 0.838 444 S HN 0.513 nan 8.310 nan 0.000 0.462 445 L N 1.357 122.525 121.223 -0.092 0.000 2.046 445 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 445 L C 2.623 179.511 176.870 0.030 0.000 1.077 445 L CA 1.333 56.117 54.840 -0.093 0.000 0.747 445 L CB -0.474 41.586 42.059 0.001 0.000 0.896 445 L HN 0.297 nan 8.230 nan 0.000 0.432 446 K N -0.393 120.055 120.400 0.080 0.000 2.026 446 K HA -0.263 4.056 4.320 -0.001 0.000 0.208 446 K C 2.299 178.983 176.600 0.140 0.000 1.048 446 K CA 1.709 58.058 56.287 0.103 0.000 0.929 446 K CB -0.287 32.278 32.500 0.109 0.000 0.713 446 K HN 0.131 nan 8.250 nan 0.000 0.439 447 Y N 1.382 121.719 120.300 0.062 0.000 2.224 447 Y HA -0.185 4.364 4.550 -0.001 0.000 0.289 447 Y C 1.845 177.848 175.900 0.173 0.000 1.146 447 Y CA 1.487 59.655 58.100 0.113 0.000 1.182 447 Y CB -0.017 38.432 38.460 -0.018 0.000 0.983 447 Y HN 0.031 nan 8.280 nan 0.000 0.524 448 L N -1.402 119.943 121.223 0.203 0.000 2.093 448 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 448 L C 2.752 179.699 176.870 0.127 0.000 1.085 448 L CA 1.513 56.443 54.840 0.150 0.000 0.755 448 L CB -0.701 41.383 42.059 0.042 0.000 0.904 448 L HN 0.165 nan 8.230 nan 0.000 0.435 449 S N -0.359 115.401 115.700 0.101 0.000 2.383 449 S HA -0.175 4.295 4.470 -0.001 0.000 0.227 449 S C 1.519 176.122 174.600 0.005 0.000 1.026 449 S CA 1.435 59.679 58.200 0.074 0.000 0.981 449 S CB -0.137 63.105 63.200 0.069 0.000 0.818 449 S HN 0.396 nan 8.310 nan 0.000 0.472 450 D N 0.051 120.431 120.400 -0.034 0.000 2.347 450 D HA 0.064 4.703 4.640 -0.001 0.000 0.215 450 D C -0.166 175.836 176.300 -0.496 0.000 0.976 450 D CA 0.749 54.612 54.000 -0.229 0.000 0.884 450 D CB -0.067 40.577 40.800 -0.261 0.000 0.915 450 D HN 0.534 nan 8.370 nan 0.000 0.526 451 H N -1.318 117.635 119.070 -0.195 0.000 2.380 451 H HA 0.245 4.801 4.556 -0.001 0.000 0.231 451 H C -1.824 173.481 175.328 -0.038 0.000 1.415 451 H CA -1.509 54.446 56.048 -0.155 0.000 1.433 451 H CB 1.191 30.792 29.762 -0.269 0.000 1.544 451 H HN -0.105 nan 8.280 nan 0.000 0.503 452 P HA -0.199 nan 4.420 nan 0.000 0.218 452 P C 1.109 178.452 177.300 0.072 0.000 1.146 452 P CA 1.360 64.495 63.100 0.058 0.000 0.813 452 P CB 0.384 32.097 31.700 0.022 0.000 0.778 453 K N -0.771 119.670 120.400 0.069 0.000 2.280 453 K HA -0.062 4.257 4.320 -0.001 0.000 0.202 453 K C 1.906 178.556 176.600 0.084 0.000 1.047 453 K CA 0.831 57.159 56.287 0.067 0.000 0.942 453 K CB -0.552 31.985 32.500 0.062 0.000 0.739 453 K HN 0.219 nan 8.250 nan 0.000 0.457 454 L N 1.168 122.459 121.223 0.113 0.000 2.191 454 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 454 L C 1.455 178.394 176.870 0.114 0.000 1.103 454 L CA 0.528 55.439 54.840 0.119 0.000 0.769 454 L CB -0.345 41.806 42.059 0.152 0.000 0.908 454 L HN 0.338 nan 8.230 nan 0.000 0.438 455 Q N 0.268 120.139 119.800 0.120 0.000 2.304 455 Q HA 0.051 4.390 4.340 -0.001 0.000 0.301 455 Q C 1.141 177.197 176.000 0.093 0.000 1.063 455 Q CA 0.887 56.764 55.803 0.123 0.000 0.947 455 Q CB 0.461 29.265 28.738 0.110 0.000 1.201 455 Q HN 0.369 nan 8.270 nan 0.000 0.389 456 G N 3.753 112.615 108.800 0.103 0.000 2.189 456 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.267 456 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.267 456 G C 0.569 175.502 174.900 0.055 0.000 0.975 456 G CA 0.561 45.709 45.100 0.080 0.000 0.644 456 G HN 0.719 nan 8.290 nan 0.000 0.537 457 I N 1.070 121.673 120.570 0.056 0.000 2.277 457 I HA 0.156 4.325 4.170 -0.001 0.000 0.243 457 I C 2.150 178.264 176.117 -0.005 0.000 1.094 457 I CA 0.932 62.248 61.300 0.027 0.000 1.393 457 I CB -0.414 37.608 38.000 0.037 0.000 1.078 457 I HN 0.392 nan 8.210 nan 0.000 0.417 458 A N 0.978 123.805 122.820 0.011 0.000 2.488 458 A HA 0.182 4.502 4.320 -0.001 0.000 0.249 458 A C 0.358 177.795 177.584 -0.246 0.000 1.083 458 A CA 0.224 52.232 52.037 -0.048 0.000 0.768 458 A CB 0.156 19.187 19.000 0.052 0.000 1.017 458 A HN 0.509 nan 8.150 nan 0.000 0.496 459 Q N 0.126 119.671 119.800 -0.426 0.000 1.989 459 Q HA 0.123 4.463 4.340 -0.001 0.000 0.215 459 Q C -0.531 175.042 176.000 -0.712 0.000 0.809 459 Q CA -0.160 55.183 55.803 -0.766 0.000 1.024 459 Q CB 0.868 29.399 28.738 -0.345 0.000 1.236 459 Q HN 0.767 nan 8.270 nan 0.000 0.429 460 Q N 1.278 120.779 119.800 -0.498 0.000 2.307 460 Q HA 0.280 4.620 4.340 -0.001 0.000 0.262 460 Q C -0.887 175.146 176.000 0.055 0.000 0.961 460 Q CA -0.394 55.307 55.803 -0.171 0.000 0.882 460 Q CB 0.819 29.521 28.738 -0.059 0.000 1.264 460 Q HN 0.005 nan 8.270 nan 0.000 0.446 461 N N 1.519 120.331 118.700 0.187 0.000 2.454 461 N HA 0.116 4.856 4.740 -0.001 0.000 0.254 461 N C -0.689 174.971 175.510 0.250 0.000 1.228 461 N CA 0.281 53.542 53.050 0.352 0.000 0.900 461 N CB 0.738 39.397 38.487 0.286 0.000 1.089 461 N HN 0.517 nan 8.380 nan 0.000 0.449 462 S N 0.749 116.621 115.700 0.286 0.000 2.693 462 S HA 0.325 4.795 4.470 -0.001 0.000 0.276 462 S C -0.067 174.648 174.600 0.192 0.000 1.192 462 S CA -0.666 57.670 58.200 0.228 0.000 0.994 462 S CB 0.529 63.869 63.200 0.233 0.000 1.012 462 S HN 0.436 nan 8.310 nan 0.000 0.550 463 F N 2.847 122.825 119.950 0.046 0.000 2.608 463 F HA 0.138 4.664 4.527 -0.001 0.000 0.380 463 F C 1.208 176.995 175.800 -0.021 0.000 1.083 463 F CA 0.121 58.123 58.000 0.003 0.000 1.266 463 F CB 0.306 39.316 39.000 0.017 0.000 1.076 463 F HN 0.583 nan 8.300 nan 0.000 0.574 464 K N 3.581 123.521 120.400 -0.767 0.000 2.564 464 K HA 0.134 4.454 4.320 -0.001 0.000 0.201 464 K C 0.091 176.249 176.600 -0.738 0.000 1.086 464 K CA 0.014 55.860 56.287 -0.734 0.000 1.062 464 K CB -0.250 31.611 32.500 -1.066 0.000 0.849 464 K HN 0.800 nan 8.250 nan 0.000 0.529 465 H N -0.120 118.067 119.070 -1.470 0.000 3.109 465 H HA -0.181 4.375 4.556 -0.001 0.000 0.245 465 H C -1.005 173.992 175.328 -0.550 0.000 1.187 465 H CA 1.560 57.056 56.048 -0.920 0.000 1.136 465 H CB -1.283 28.188 29.762 -0.485 0.000 1.243 465 H HN 0.569 nan 8.280 nan 0.000 0.328 466 T N 0.000 114.168 114.554 -0.643 0.000 3.816 466 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 466 T CA 0.000 61.811 62.100 -0.481 0.000 1.349 466 T CB 0.000 68.522 68.868 -0.576 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658