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 2nov_1_D DATA FIRST_RESID 29 DATA SEQUENCE ALPDIRDGLK PVQRRILYSM NKDSNTFDKS YRKSAKSVGN IMGNFHPHGD DATA SEQUENCE SSIYDAMVRM SQNWKNREIL VEMHGNNGSM DXDPPAAMRY TEARLSEIAG DATA SEQUENCE YLLQDIEKKT VPFAWNFDDT EKEPTVLPAA FPNLLVNGST GIXXXXATDI DATA SEQUENCE PPHNLAEVID AAVYMIDHPT AKIDKLMEFL PGPDFPTGAI IQGRDEIKKA DATA SEQUENCE YETGKGRVVV RSKTEIEKLK GGKEXIVITE IPYEINKANL VKKIDDVRVN DATA SEQUENCE NKVXXXAEVR DESDRDGLRI AIELKKDANT ELVLNYLXXX TDLQINYNFN DATA SEQUENCE MVAIDNFTPR QVGIVPILSS YIAHRREVIL ARSRFDKEKA EKRLHIVEGL DATA SEQUENCE IRVISILDEV IALIRASENK ADAKENLKVX XDFTEEQAEA IVTLQLYRLT DATA SEQUENCE NTDVVVLQEE EAELREKIAM LAAIIGDERT MYNLMKKELR EVKKKFATPR DATA SEQUENCE LSSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.571 177.584 -0.021 0.000 1.274 29 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 29 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 30 L N 2.018 123.230 121.223 -0.018 0.000 2.464 30 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 30 L C -2.329 174.529 176.870 -0.020 0.000 0.965 30 L CA -1.830 53.001 54.840 -0.015 0.000 0.833 30 L CB 3.209 45.263 42.059 -0.008 0.000 1.296 30 L HN 0.388 nan 8.230 nan 0.000 0.405 31 P HA 0.107 nan 4.420 nan 0.000 0.274 31 P C -1.655 175.626 177.300 -0.033 0.000 1.246 31 P CA -0.288 62.792 63.100 -0.033 0.000 0.795 31 P CB 0.825 32.506 31.700 -0.032 0.000 1.006 32 D N 0.827 121.197 120.400 -0.050 0.000 2.192 32 D HA 0.099 4.739 4.640 -0.000 0.000 0.246 32 D C 1.371 177.639 176.300 -0.053 0.000 1.042 32 D CA -0.622 53.347 54.000 -0.052 0.000 0.847 32 D CB 1.393 42.150 40.800 -0.072 0.000 1.186 32 D HN 0.131 nan 8.370 nan 0.000 0.461 33 I N 1.310 121.860 120.570 -0.033 0.000 2.182 33 I HA -0.389 3.781 4.170 -0.000 0.000 0.248 33 I C 2.308 178.423 176.117 -0.005 0.000 1.073 33 I CA 1.322 62.614 61.300 -0.014 0.000 1.335 33 I CB -0.963 37.042 38.000 0.007 0.000 1.031 33 I HN 0.327 nan 8.210 nan 0.000 0.420 34 R N 1.454 121.925 120.500 -0.048 0.000 2.127 34 R HA -0.139 4.201 4.340 -0.000 0.000 0.219 34 R C 2.128 178.433 176.300 0.007 0.000 1.133 34 R CA 1.930 58.002 56.100 -0.046 0.000 0.890 34 R CB -0.913 29.154 30.300 -0.388 0.000 0.804 34 R HN 0.672 nan 8.270 nan 0.000 0.443 35 D N -1.103 119.224 120.400 -0.122 0.000 2.289 35 D HA 0.038 4.678 4.640 -0.000 0.000 0.207 35 D C 1.027 177.245 176.300 -0.136 0.000 0.966 35 D CA 0.938 54.868 54.000 -0.116 0.000 0.868 35 D CB -0.151 40.567 40.800 -0.137 0.000 0.943 35 D HN 0.494 nan 8.370 nan 0.000 0.514 36 G N 0.211 108.948 108.800 -0.105 0.000 2.176 36 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 36 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 36 G C -0.142 174.710 174.900 -0.080 0.000 1.024 36 G CA 0.461 45.510 45.100 -0.086 0.000 0.755 36 G HN 0.413 nan 8.290 nan 0.000 0.507 37 L N -0.710 120.459 121.223 -0.089 0.000 2.341 37 L HA 0.568 4.908 4.340 -0.000 0.000 0.267 37 L C 0.748 177.571 176.870 -0.079 0.000 1.009 37 L CA -1.282 53.509 54.840 -0.082 0.000 0.819 37 L CB 1.622 43.626 42.059 -0.092 0.000 1.323 37 L HN -0.029 nan 8.230 nan 0.000 0.425 38 K N 1.476 121.832 120.400 -0.073 0.000 2.120 38 K HA 0.236 4.556 4.320 -0.000 0.000 0.245 38 K C -1.807 174.742 176.600 -0.085 0.000 1.024 38 K CA -1.512 54.733 56.287 -0.068 0.000 0.906 38 K CB 0.671 33.133 32.500 -0.064 0.000 1.051 38 K HN 0.226 nan 8.250 nan 0.000 0.491 39 P HA -0.143 nan 4.420 nan 0.000 0.220 39 P C 1.374 178.580 177.300 -0.157 0.000 1.148 39 P CA 0.594 63.655 63.100 -0.065 0.000 0.803 39 P CB 0.254 31.972 31.700 0.030 0.000 0.782 40 V N -0.525 119.241 119.914 -0.247 0.000 2.535 40 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 40 V C 2.023 177.978 176.094 -0.232 0.000 1.045 40 V CA 1.729 63.760 62.300 -0.448 0.000 1.058 40 V CB -0.788 30.765 31.823 -0.450 0.000 0.689 40 V HN 0.071 nan 8.190 nan 0.000 0.461 41 Q N -0.048 119.663 119.800 -0.148 0.000 2.230 41 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 41 Q C 1.484 177.432 176.000 -0.088 0.000 0.963 41 Q CA 0.705 56.448 55.803 -0.100 0.000 0.866 41 Q CB 0.093 28.782 28.738 -0.081 0.000 0.931 41 Q HN 0.572 nan 8.270 nan 0.000 0.452 42 R N -0.153 120.282 120.500 -0.109 0.000 2.549 42 R HA 0.184 4.524 4.340 -0.000 0.000 0.267 42 R C 0.044 176.272 176.300 -0.119 0.000 1.045 42 R CA -0.101 55.933 56.100 -0.111 0.000 1.115 42 R CB 0.584 30.799 30.300 -0.142 0.000 1.121 42 R HN -0.030 nan 8.270 nan 0.000 0.543 43 R N 0.164 120.596 120.500 -0.114 0.000 3.870 43 R HA -0.250 4.090 4.340 -0.000 0.000 0.463 43 R C 1.342 177.622 176.300 -0.034 0.000 0.790 43 R CA 1.639 57.659 56.100 -0.133 0.000 1.576 43 R CB -1.652 28.531 30.300 -0.195 0.000 2.233 43 R HN 0.699 nan 8.270 nan 0.000 0.463 44 I N 0.230 120.786 120.570 -0.023 0.000 2.494 44 I HA -0.117 4.053 4.170 -0.000 0.000 0.250 44 I C 2.021 178.156 176.117 0.029 0.000 1.112 44 I CA 0.891 62.200 61.300 0.015 0.000 1.438 44 I CB 0.047 38.043 38.000 -0.007 0.000 1.111 44 I HN 0.134 nan 8.210 nan 0.000 0.431 45 L N -0.671 120.564 121.223 0.020 0.000 2.023 45 L HA -0.225 4.115 4.340 -0.000 0.000 0.205 45 L C 2.620 179.525 176.870 0.059 0.000 1.073 45 L CA 1.487 56.352 54.840 0.041 0.000 0.745 45 L CB -0.993 41.088 42.059 0.037 0.000 0.900 45 L HN 0.252 nan 8.230 nan 0.000 0.435 46 Y N 0.450 120.698 120.300 -0.087 0.000 2.333 46 Y HA -0.243 4.307 4.550 -0.000 0.000 0.290 46 Y C 2.922 178.789 175.900 -0.055 0.000 1.144 46 Y CA 1.494 59.534 58.100 -0.101 0.000 1.228 46 Y CB -0.101 38.224 38.460 -0.226 0.000 0.985 46 Y HN 0.086 nan 8.280 nan 0.000 0.542 47 S N -0.433 115.214 115.700 -0.089 0.000 2.387 47 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 47 S C 1.942 176.528 174.600 -0.023 0.000 1.026 47 S CA 1.361 59.550 58.200 -0.019 0.000 0.972 47 S CB -0.273 63.030 63.200 0.171 0.000 0.814 47 S HN 0.577 nan 8.310 nan 0.000 0.477 48 M N 1.082 120.681 119.600 -0.002 0.000 2.319 48 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 48 M C 2.065 178.357 176.300 -0.013 0.000 1.068 48 M CA 1.202 56.512 55.300 0.016 0.000 1.118 48 M CB -0.527 32.102 32.600 0.048 0.000 1.395 48 M HN 0.387 nan 8.290 nan 0.000 0.435 49 N N 1.015 119.683 118.700 -0.052 0.000 2.216 49 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 49 N C 1.637 177.072 175.510 -0.125 0.000 1.017 49 N CA 1.134 54.149 53.050 -0.058 0.000 0.861 49 N CB 0.044 38.507 38.487 -0.041 0.000 0.986 49 N HN 0.190 nan 8.380 nan 0.000 0.428 50 K N -0.030 120.223 120.400 -0.246 0.000 2.057 50 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 50 K C 0.409 176.961 176.600 -0.080 0.000 1.050 50 K CA 1.346 57.492 56.287 -0.234 0.000 0.935 50 K CB 0.029 32.338 32.500 -0.319 0.000 0.715 50 K HN 0.211 nan 8.250 nan 0.000 0.439 51 D N 0.400 120.774 120.400 -0.044 0.000 2.349 51 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 51 D C -0.123 176.175 176.300 -0.003 0.000 1.029 51 D CA 0.372 54.369 54.000 -0.004 0.000 0.879 51 D CB 0.370 41.181 40.800 0.020 0.000 0.906 51 D HN 0.081 nan 8.370 nan 0.000 0.528 52 S N 0.426 116.118 115.700 -0.013 0.000 3.521 52 S HA -0.244 4.226 4.470 -0.000 0.000 0.328 52 S C 0.243 174.843 174.600 -0.000 0.000 1.165 52 S CA 0.345 58.541 58.200 -0.006 0.000 0.941 52 S CB -1.718 61.477 63.200 -0.008 0.000 0.951 52 S HN 0.378 nan 8.310 nan 0.000 0.539 53 N N 2.376 121.083 118.700 0.012 0.000 2.469 53 N HA 0.398 5.138 4.740 -0.000 0.000 0.239 53 N C 0.128 175.659 175.510 0.034 0.000 1.053 53 N CA 0.633 53.694 53.050 0.019 0.000 0.937 53 N CB 0.536 39.046 38.487 0.039 0.000 1.163 53 N HN 0.485 nan 8.380 nan 0.000 0.509 54 T N 0.055 114.619 114.554 0.018 0.000 2.676 54 T HA 0.320 4.670 4.350 -0.000 0.000 0.269 54 T C 1.293 176.024 174.700 0.052 0.000 0.952 54 T CA -0.700 61.451 62.100 0.086 0.000 1.040 54 T CB -0.048 68.894 68.868 0.122 0.000 1.352 54 T HN 0.293 nan 8.240 nan 0.000 0.554 55 F N 1.174 121.107 119.950 -0.028 0.000 2.163 55 F HA 0.054 4.581 4.527 -0.000 0.000 0.297 55 F C 2.027 177.782 175.800 -0.075 0.000 1.094 55 F CA 1.259 59.224 58.000 -0.059 0.000 1.290 55 F CB -0.851 38.145 39.000 -0.007 0.000 1.017 55 F HN 0.592 nan 8.300 nan 0.000 0.483 56 D N 1.050 120.734 120.400 -1.192 0.000 2.178 56 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 56 D C 0.248 176.309 176.300 -0.400 0.000 0.974 56 D CA 0.703 54.180 54.000 -0.871 0.000 0.841 56 D CB -0.318 39.907 40.800 -0.958 0.000 0.953 56 D HN 0.381 nan 8.370 nan 0.000 0.478 57 K N 0.810 121.026 120.400 -0.306 0.000 2.098 57 K HA 0.285 4.605 4.320 -0.000 0.000 0.261 57 K C -0.002 176.499 176.600 -0.164 0.000 0.987 57 K CA -0.535 55.646 56.287 -0.176 0.000 0.916 57 K CB 1.958 34.388 32.500 -0.118 0.000 1.039 57 K HN -0.133 nan 8.250 nan 0.000 0.455 58 S N 1.101 116.735 115.700 -0.109 0.000 2.576 58 S HA 0.027 4.497 4.470 -0.000 0.000 0.272 58 S C -0.530 174.052 174.600 -0.030 0.000 1.352 58 S CA -0.370 57.780 58.200 -0.082 0.000 1.021 58 S CB 0.162 63.363 63.200 0.001 0.000 0.887 58 S HN 0.272 nan 8.310 nan 0.000 0.542 59 Y N 2.241 122.558 120.300 0.029 0.000 2.717 59 Y HA 0.163 4.713 4.550 0.000 0.000 0.330 59 Y C 1.226 177.156 175.900 0.050 0.000 1.217 59 Y CA 0.615 58.747 58.100 0.052 0.000 1.506 59 Y CB 0.312 38.817 38.460 0.075 0.000 1.268 59 Y HN 0.459 nan 8.280 nan 0.000 0.561 60 R N 2.583 123.229 120.500 0.244 0.000 2.589 60 R HA 0.320 4.660 4.340 -0.000 0.000 0.293 60 R C -0.683 175.698 176.300 0.135 0.000 0.963 60 R CA -1.321 54.867 56.100 0.146 0.000 0.905 60 R CB 0.952 31.317 30.300 0.108 0.000 1.144 60 R HN 0.456 nan 8.270 nan 0.000 0.459 61 K N 1.101 121.549 120.400 0.080 0.000 2.412 61 K HA 0.024 4.344 4.320 -0.000 0.000 0.284 61 K C 0.849 177.474 176.600 0.041 0.000 1.046 61 K CA 0.420 56.732 56.287 0.042 0.000 0.999 61 K CB 0.678 33.177 32.500 -0.002 0.000 0.941 61 K HN 0.520 nan 8.250 nan 0.000 0.474 62 S N 2.044 117.774 115.700 0.051 0.000 2.444 62 S HA -0.301 4.169 4.470 -0.000 0.000 0.244 62 S C 1.767 176.363 174.600 -0.007 0.000 1.025 62 S CA 1.480 59.717 58.200 0.061 0.000 0.995 62 S CB -0.257 63.000 63.200 0.095 0.000 0.781 62 S HN 0.737 nan 8.310 nan 0.000 0.496 63 A N 1.614 124.404 122.820 -0.051 0.000 1.898 63 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 63 A C 2.097 179.670 177.584 -0.017 0.000 1.181 63 A CA 1.173 53.170 52.037 -0.066 0.000 0.620 63 A CB -0.325 18.623 19.000 -0.087 0.000 0.819 63 A HN 0.406 nan 8.150 nan 0.000 0.442 64 K N 0.049 120.452 120.400 0.004 0.000 2.211 64 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 64 K C 2.299 178.927 176.600 0.046 0.000 1.050 64 K CA 1.272 57.573 56.287 0.023 0.000 0.945 64 K CB -0.123 32.394 32.500 0.028 0.000 0.732 64 K HN 0.468 nan 8.250 nan 0.000 0.451 65 S N 0.777 116.512 115.700 0.060 0.000 2.338 65 S HA -0.105 4.365 4.470 -0.000 0.000 0.218 65 S C 2.132 176.789 174.600 0.095 0.000 1.032 65 S CA 1.226 59.478 58.200 0.086 0.000 0.999 65 S CB -0.217 63.047 63.200 0.106 0.000 0.905 65 S HN 0.028 nan 8.310 nan 0.000 0.439 66 V N 1.893 121.857 119.914 0.084 0.000 2.407 66 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 66 V C 2.617 178.757 176.094 0.076 0.000 1.055 66 V CA 1.796 64.150 62.300 0.090 0.000 1.049 66 V CB -1.568 30.296 31.823 0.067 0.000 0.662 66 V HN 0.598 nan 8.190 nan 0.000 0.455 67 G N -0.031 108.799 108.800 0.050 0.000 2.448 67 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 67 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 67 G C 1.338 176.269 174.900 0.052 0.000 1.127 67 G CA 1.149 46.273 45.100 0.040 0.000 0.766 67 G HN 0.620 nan 8.290 nan 0.000 0.552 68 N N -0.608 118.134 118.700 0.070 0.000 2.388 68 N HA 0.206 4.946 4.740 -0.000 0.000 0.176 68 N C 1.915 177.498 175.510 0.122 0.000 1.062 68 N CA -0.035 53.060 53.050 0.075 0.000 0.895 68 N CB 0.235 38.771 38.487 0.082 0.000 1.018 68 N HN 0.304 nan 8.380 nan 0.000 0.456 69 I N 0.304 120.981 120.570 0.178 0.000 2.260 69 I HA -0.130 4.040 4.170 -0.000 0.000 0.237 69 I C 2.367 178.620 176.117 0.227 0.000 1.075 69 I CA 0.737 62.212 61.300 0.292 0.000 1.376 69 I CB -0.242 37.907 38.000 0.249 0.000 1.107 69 I HN 0.153 nan 8.210 nan 0.000 0.420 70 M N 1.190 120.881 119.600 0.152 0.000 2.082 70 M HA -0.203 4.277 4.480 -0.000 0.000 0.258 70 M C 2.036 178.356 176.300 0.034 0.000 1.069 70 M CA 2.566 57.916 55.300 0.084 0.000 1.102 70 M CB -0.578 32.059 32.600 0.061 0.000 1.336 70 M HN 0.324 nan 8.290 nan 0.000 0.404 71 G N -0.997 107.845 108.800 0.070 0.000 2.650 71 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.214 71 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.214 71 G C 1.038 176.051 174.900 0.189 0.000 1.136 71 G CA 0.944 46.115 45.100 0.117 0.000 0.789 71 G HN 0.608 nan 8.290 nan 0.000 0.536 72 N N -2.117 116.625 118.700 0.070 0.000 2.360 72 N HA 0.264 5.004 4.740 -0.000 0.000 0.211 72 N C 1.094 176.457 175.510 -0.246 0.000 1.147 72 N CA -0.125 52.831 53.050 -0.157 0.000 0.866 72 N CB 0.452 38.622 38.487 -0.528 0.000 1.206 72 N HN 0.276 nan 8.380 nan 0.000 0.478 73 F N -1.949 118.169 119.950 0.279 0.000 2.495 73 F HA 0.333 4.860 4.527 -0.000 0.000 0.272 73 F C 0.214 176.098 175.800 0.140 0.000 0.919 73 F CA -0.302 57.842 58.000 0.241 0.000 1.178 73 F CB 0.590 39.716 39.000 0.210 0.000 1.030 73 F HN -0.064 nan 8.300 nan 0.000 0.777 74 H N 2.698 121.856 119.070 0.146 0.000 2.645 74 H HA 0.308 4.864 4.556 -0.000 0.000 0.257 74 H C -2.564 172.685 175.328 -0.133 0.000 1.269 74 H CA -2.672 53.388 56.048 0.020 0.000 1.409 74 H CB 0.934 30.763 29.762 0.112 0.000 1.434 74 H HN -0.219 nan 8.280 nan 0.000 0.505 75 P HA 0.134 nan 4.420 nan 0.000 0.238 75 P C -0.628 176.276 177.300 -0.660 0.000 1.794 75 P CA -0.164 62.584 63.100 -0.585 0.000 1.088 75 P CB -0.157 31.013 31.700 -0.883 0.000 1.923 76 H N 1.032 119.972 119.070 -0.217 0.000 2.562 76 H HA 0.361 4.917 4.556 -0.000 0.000 0.249 76 H C 1.068 176.372 175.328 -0.041 0.000 1.195 76 H CA -0.042 55.923 56.048 -0.139 0.000 0.938 76 H CB 0.183 29.849 29.762 -0.161 0.000 1.891 76 H HN 0.470 nan 8.280 nan 0.000 0.595 77 G N 1.652 110.462 108.800 0.017 0.000 2.392 77 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.290 77 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.290 77 G C 0.217 175.156 174.900 0.065 0.000 1.032 77 G CA 0.719 45.840 45.100 0.034 0.000 1.269 77 G HN 0.734 nan 8.290 nan 0.000 0.511 78 D N -0.637 119.807 120.400 0.073 0.000 4.193 78 D HA -0.337 4.303 4.640 -0.000 0.000 0.248 78 D C 1.937 178.316 176.300 0.132 0.000 1.480 78 D CA 2.966 57.022 54.000 0.092 0.000 2.180 78 D CB -1.257 39.576 40.800 0.055 0.000 1.234 78 D HN 0.873 nan 8.370 nan 0.000 0.537 79 S N -0.782 114.989 115.700 0.118 0.000 2.462 79 S HA -0.194 4.276 4.470 -0.000 0.000 0.243 79 S C 1.771 176.443 174.600 0.120 0.000 1.003 79 S CA 1.964 60.240 58.200 0.126 0.000 0.970 79 S CB -0.248 63.007 63.200 0.092 0.000 0.762 79 S HN 0.557 nan 8.310 nan 0.000 0.510 80 S N 0.015 115.797 115.700 0.137 0.000 2.425 80 S HA 0.094 4.564 4.470 -0.000 0.000 0.225 80 S C 1.578 176.249 174.600 0.117 0.000 1.024 80 S CA 0.481 58.761 58.200 0.133 0.000 0.951 80 S CB -0.405 62.919 63.200 0.206 0.000 0.796 80 S HN 0.450 nan 8.310 nan 0.000 0.498 81 I N 0.450 121.113 120.570 0.156 0.000 2.270 81 I HA 0.063 4.233 4.170 -0.000 0.000 0.239 81 I C 2.388 178.587 176.117 0.137 0.000 1.080 81 I CA 1.017 62.391 61.300 0.123 0.000 1.383 81 I CB -0.843 37.252 38.000 0.158 0.000 1.097 81 I HN 0.206 nan 8.210 nan 0.000 0.420 82 Y N 1.784 122.108 120.300 0.041 0.000 2.207 82 Y HA -0.275 4.275 4.550 -0.000 0.000 0.287 82 Y C 2.131 178.044 175.900 0.022 0.000 1.156 82 Y CA 1.560 59.680 58.100 0.034 0.000 1.182 82 Y CB -0.465 38.020 38.460 0.041 0.000 0.979 82 Y HN 0.243 nan 8.280 nan 0.000 0.521 83 D N -0.509 119.867 120.400 -0.041 0.000 2.224 83 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 83 D C 2.114 178.331 176.300 -0.138 0.000 0.965 83 D CA 1.138 55.058 54.000 -0.133 0.000 0.852 83 D CB -0.126 40.650 40.800 -0.040 0.000 0.947 83 D HN 0.476 nan 8.370 nan 0.000 0.494 84 A N 0.369 123.136 122.820 -0.088 0.000 1.975 84 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 84 A C 2.144 179.670 177.584 -0.098 0.000 1.170 84 A CA 0.499 52.483 52.037 -0.088 0.000 0.656 84 A CB -0.277 18.680 19.000 -0.071 0.000 0.821 84 A HN 0.089 nan 8.150 nan 0.000 0.449 85 M N -1.110 118.435 119.600 -0.091 0.000 2.254 85 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 85 M C 1.876 178.089 176.300 -0.144 0.000 1.066 85 M CA 1.027 56.285 55.300 -0.070 0.000 1.123 85 M CB 0.074 32.686 32.600 0.020 0.000 1.388 85 M HN 0.231 nan 8.290 nan 0.000 0.425 86 V N -0.301 119.440 119.914 -0.288 0.000 3.129 86 V HA -0.123 3.997 4.120 -0.000 0.000 0.259 86 V C 2.158 178.126 176.094 -0.211 0.000 1.116 86 V CA 1.311 63.430 62.300 -0.301 0.000 1.127 86 V CB -0.532 30.991 31.823 -0.500 0.000 0.742 86 V HN 0.426 nan 8.190 nan 0.000 0.474 87 R N -0.779 119.602 120.500 -0.199 0.000 2.127 87 R HA 0.068 4.408 4.340 -0.000 0.000 0.217 87 R C 1.862 178.053 176.300 -0.180 0.000 1.074 87 R CA 1.024 56.997 56.100 -0.213 0.000 0.991 87 R CB -0.031 30.159 30.300 -0.182 0.000 0.895 87 R HN 0.441 nan 8.270 nan 0.000 0.450 88 M N -0.134 119.393 119.600 -0.122 0.000 2.561 88 M HA 0.015 4.495 4.480 -0.000 0.000 0.238 88 M C 1.344 177.612 176.300 -0.054 0.000 1.131 88 M CA 0.538 55.791 55.300 -0.079 0.000 1.046 88 M CB 0.934 33.504 32.600 -0.050 0.000 1.532 88 M HN 0.064 nan 8.290 nan 0.000 0.497 89 S N -1.785 113.879 115.700 -0.060 0.000 2.523 89 S HA 0.188 4.658 4.470 -0.000 0.000 0.217 89 S C 0.531 175.127 174.600 -0.006 0.000 0.996 89 S CA -0.539 57.656 58.200 -0.008 0.000 0.921 89 S CB 0.075 63.288 63.200 0.022 0.000 0.829 89 S HN 0.397 nan 8.310 nan 0.000 0.495 90 Q N 2.857 122.605 119.800 -0.088 0.000 2.296 90 Q HA 0.310 4.650 4.340 -0.000 0.000 0.257 90 Q C 0.534 176.478 176.000 -0.092 0.000 0.942 90 Q CA -0.502 55.232 55.803 -0.114 0.000 0.939 90 Q CB 0.905 29.368 28.738 -0.458 0.000 1.198 90 Q HN 0.492 nan 8.270 nan 0.000 0.429 91 N N 3.146 121.895 118.700 0.081 0.000 2.550 91 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 91 N C 0.617 176.228 175.510 0.168 0.000 1.110 91 N CA 0.598 53.711 53.050 0.106 0.000 0.912 91 N CB 0.110 38.674 38.487 0.128 0.000 0.968 91 N HN 0.794 nan 8.380 nan 0.000 0.448 92 W N 0.012 121.341 121.300 0.048 0.000 3.278 92 W HA 0.393 5.053 4.660 -0.000 0.000 0.308 92 W C 0.335 176.937 176.519 0.138 0.000 1.253 92 W CA -0.579 56.809 57.345 0.073 0.000 1.759 92 W CB -0.400 29.082 29.460 0.038 0.000 1.093 92 W HN -0.058 nan 8.180 nan 0.000 0.648 93 K N 1.016 121.282 120.400 -0.224 0.000 2.386 93 K HA 0.119 4.439 4.320 -0.000 0.000 0.237 93 K C 0.052 176.668 176.600 0.025 0.000 1.122 93 K CA 0.269 56.442 56.287 -0.189 0.000 0.838 93 K CB -0.859 31.366 32.500 -0.458 0.000 1.364 93 K HN -0.021 nan 8.250 nan 0.000 0.440 94 N N 1.178 119.848 118.700 -0.051 0.000 2.530 94 N HA 0.229 4.969 4.740 -0.000 0.000 0.277 94 N C 0.773 176.277 175.510 -0.009 0.000 1.168 94 N CA -0.257 52.782 53.050 -0.018 0.000 0.979 94 N CB 0.783 39.250 38.487 -0.034 0.000 1.141 94 N HN 0.009 nan 8.380 nan 0.000 0.459 95 R N 0.904 121.396 120.500 -0.013 0.000 2.056 95 R HA 0.035 4.375 4.340 -0.000 0.000 0.227 95 R C -0.433 175.853 176.300 -0.023 0.000 1.149 95 R CA 1.370 57.459 56.100 -0.018 0.000 0.937 95 R CB -0.046 30.237 30.300 -0.029 0.000 0.835 95 R HN 0.627 nan 8.270 nan 0.000 0.430 96 E N 2.258 122.439 120.200 -0.032 0.000 2.042 96 E HA 0.143 4.493 4.350 -0.000 0.000 0.260 96 E C -0.177 176.392 176.600 -0.053 0.000 0.975 96 E CA -0.362 55.992 56.400 -0.076 0.000 0.799 96 E CB 0.419 30.032 29.700 -0.145 0.000 1.131 96 E HN 0.349 nan 8.360 nan 0.000 0.423 97 I N -0.246 120.297 120.570 -0.045 0.000 2.742 97 I HA -0.054 4.116 4.170 -0.000 0.000 0.287 97 I C 0.899 176.998 176.117 -0.029 0.000 1.186 97 I CA 0.030 61.313 61.300 -0.028 0.000 1.417 97 I CB 0.285 38.278 38.000 -0.011 0.000 1.377 97 I HN 0.335 nan 8.210 nan 0.000 0.556 98 L N 6.055 127.274 121.223 -0.007 0.000 2.492 98 L HA 0.211 4.551 4.340 -0.000 0.000 0.223 98 L C 0.242 177.126 176.870 0.024 0.000 1.132 98 L CA 0.249 55.095 54.840 0.010 0.000 0.850 98 L CB -0.239 41.835 42.059 0.026 0.000 0.966 98 L HN 0.540 nan 8.230 nan 0.000 0.454 99 V N -0.549 119.382 119.914 0.029 0.000 2.709 99 V HA 0.300 4.420 4.120 -0.000 0.000 0.308 99 V C -0.509 175.635 176.094 0.084 0.000 1.062 99 V CA -0.821 61.515 62.300 0.060 0.000 0.901 99 V CB 2.520 34.377 31.823 0.057 0.000 1.003 99 V HN 0.053 nan 8.190 nan 0.000 0.425 100 E N 3.686 123.964 120.200 0.130 0.000 2.158 100 E HA 0.629 4.979 4.350 -0.000 0.000 0.271 100 E C -0.963 175.828 176.600 0.318 0.000 0.911 100 E CA -0.484 56.028 56.400 0.188 0.000 0.767 100 E CB 2.372 32.166 29.700 0.156 0.000 1.120 100 E HN 0.566 nan 8.360 nan 0.000 0.405 101 M N 2.584 122.360 119.600 0.293 0.000 2.327 101 M HA 0.234 4.714 4.480 -0.000 0.000 0.298 101 M C -1.540 174.873 176.300 0.188 0.000 1.065 101 M CA -0.825 54.630 55.300 0.259 0.000 0.916 101 M CB 1.523 34.222 32.600 0.165 0.000 1.630 101 M HN 0.488 nan 8.290 nan 0.000 0.442 102 H N 3.117 122.068 119.070 -0.198 0.000 2.641 102 H HA 0.761 5.317 4.556 0.000 0.000 0.295 102 H C -0.085 175.156 175.328 -0.144 0.000 1.070 102 H CA 0.826 56.690 56.048 -0.308 0.000 1.257 102 H CB 0.473 29.750 29.762 -0.809 0.000 1.393 102 H HN 0.874 nan 8.280 nan 0.000 0.464 103 G N 3.595 112.333 108.800 -0.103 0.000 2.293 103 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.282 103 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.282 103 G C -1.001 173.902 174.900 0.005 0.000 1.299 103 G CA -0.899 44.138 45.100 -0.104 0.000 1.018 103 G HN 0.683 nan 8.290 nan 0.000 0.478 104 N N 1.361 120.075 118.700 0.022 0.000 2.401 104 N HA 0.134 4.873 4.740 -0.000 0.000 0.255 104 N C 0.724 176.285 175.510 0.084 0.000 1.110 104 N CA 0.251 53.332 53.050 0.050 0.000 0.949 104 N CB 0.236 38.744 38.487 0.034 0.000 1.110 104 N HN 0.620 nan 8.380 nan 0.000 0.490 105 N N 3.516 122.272 118.700 0.094 0.000 2.184 105 N HA 0.161 4.901 4.740 -0.000 0.000 0.206 105 N C 0.505 176.086 175.510 0.118 0.000 1.151 105 N CA -0.164 52.937 53.050 0.085 0.000 0.878 105 N CB 0.799 39.337 38.487 0.084 0.000 1.014 105 N HN 0.653 nan 8.380 nan 0.000 0.512 106 G N -0.839 108.051 108.800 0.150 0.000 2.371 106 G HA2 0.170 4.130 3.960 -0.000 0.000 0.663 106 G HA3 0.170 4.130 3.960 -0.000 0.000 0.663 106 G C -1.662 173.373 174.900 0.225 0.000 1.311 106 G CA -0.468 44.763 45.100 0.219 0.000 0.985 106 G HN 0.279 nan 8.290 nan 0.000 0.566 107 S N -1.690 114.091 115.700 0.135 0.000 2.570 107 S HA 0.709 5.179 4.470 -0.000 0.000 0.270 107 S C 1.276 175.458 174.600 -0.696 0.000 1.149 107 S CA 0.494 58.574 58.200 -0.200 0.000 0.837 107 S CB 1.487 64.600 63.200 -0.146 0.000 1.124 107 S HN 2.149 nan 8.310 nan 0.000 0.465 108 M N 0.571 119.522 119.600 -1.082 0.000 2.722 108 M HA 0.241 4.721 4.480 -0.000 0.000 0.238 108 M C 0.161 176.105 176.300 -0.593 0.000 1.098 108 M CA 1.199 55.743 55.300 -1.259 0.000 1.062 108 M CB -1.533 nan 32.600 nan 0.000 1.573 108 M HN 0.734 nan 8.290 nan 0.000 0.531 112 P HA 0.110 nan 4.420 nan 0.000 0.251 112 P C -2.508 174.830 177.300 0.063 0.000 1.154 112 P CA 0.075 63.207 63.100 0.053 0.000 0.805 112 P CB 0.405 32.123 31.700 0.030 0.000 0.759 113 P HA 0.300 nan 4.420 nan 0.000 0.278 113 P C -0.502 176.872 177.300 0.124 0.000 1.258 113 P CA -0.530 62.626 63.100 0.093 0.000 0.811 113 P CB 0.861 32.599 31.700 0.063 0.000 1.063 114 A N 0.988 123.897 122.820 0.148 0.000 2.272 114 A HA 0.629 4.949 4.320 -0.000 0.000 0.275 114 A C 0.193 177.932 177.584 0.258 0.000 1.096 114 A CA -0.250 51.877 52.037 0.150 0.000 0.822 114 A CB -0.355 18.715 19.000 0.117 0.000 1.088 114 A HN 0.580 nan 8.150 nan 0.000 0.495 115 A N 0.458 123.421 122.820 0.238 0.000 2.386 115 A HA 0.434 4.754 4.320 -0.000 0.000 0.248 115 A C 1.222 178.824 177.584 0.030 0.000 1.082 115 A CA 0.212 52.356 52.037 0.179 0.000 0.789 115 A CB -0.306 18.834 19.000 0.234 0.000 1.025 115 A HN 1.229 nan 8.150 nan 0.000 0.490 116 M N 0.595 119.969 119.600 -0.378 0.000 2.706 116 M HA -0.015 4.465 4.480 -0.000 0.000 0.251 116 M C 1.455 177.595 176.300 -0.268 0.000 1.070 116 M CA 1.722 56.676 55.300 -0.577 0.000 1.073 116 M CB -0.439 31.610 32.600 -0.918 0.000 1.449 116 M HN 0.734 nan 8.290 nan 0.000 0.531 117 R N -0.304 120.057 120.500 -0.232 0.000 2.254 117 R HA 0.055 4.395 4.340 -0.000 0.000 0.195 117 R C 0.509 176.480 176.300 -0.548 0.000 0.957 117 R CA 0.605 56.471 56.100 -0.390 0.000 1.024 117 R CB 0.273 30.277 30.300 -0.494 0.000 0.952 117 R HN 0.473 nan 8.270 nan 0.000 0.484 118 Y N -0.778 119.496 120.300 -0.044 0.000 2.430 118 Y HA 0.190 4.740 4.550 -0.000 0.000 0.248 118 Y C 0.478 176.362 175.900 -0.027 0.000 1.108 118 Y CA -0.048 58.034 58.100 -0.030 0.000 1.264 118 Y CB 0.988 39.435 38.460 -0.022 0.000 1.172 118 Y HN -0.060 nan 8.280 nan 0.000 0.520 119 T N -0.704 113.916 114.554 0.110 0.000 2.940 119 T HA 0.609 4.959 4.350 -0.000 0.000 0.288 119 T C -0.559 174.175 174.700 0.056 0.000 1.033 119 T CA -0.971 61.181 62.100 0.086 0.000 1.033 119 T CB 2.268 71.238 68.868 0.170 0.000 1.079 119 T HN 0.164 nan 8.240 nan 0.000 0.496 120 E N 0.426 120.639 120.200 0.023 0.000 2.248 120 E HA 0.676 5.026 4.350 -0.000 0.000 0.267 120 E C -1.177 175.509 176.600 0.143 0.000 0.877 120 E CA -1.547 54.884 56.400 0.051 0.000 0.759 120 E CB 2.235 31.932 29.700 -0.005 0.000 1.182 120 E HN 0.880 nan 8.360 nan 0.000 0.418 121 A N 2.629 125.615 122.820 0.278 0.000 2.515 121 A HA 0.840 5.160 4.320 -0.000 0.000 0.296 121 A C -0.886 176.888 177.584 0.317 0.000 1.094 121 A CA -0.967 51.283 52.037 0.357 0.000 0.718 121 A CB 1.720 20.865 19.000 0.242 0.000 1.307 121 A HN 0.802 nan 8.150 nan 0.000 0.408 122 R N 0.613 121.263 120.500 0.251 0.000 2.734 122 R HA 0.721 5.061 4.340 -0.000 0.000 0.271 122 R C -1.714 174.651 176.300 0.108 0.000 1.021 122 R CA -0.896 55.274 56.100 0.117 0.000 0.893 122 R CB 0.821 31.105 30.300 -0.027 0.000 1.244 122 R HN 0.502 nan 8.270 nan 0.000 0.464 123 L N 1.778 123.061 121.223 0.100 0.000 2.418 123 L HA 0.319 4.659 4.340 -0.000 0.000 0.265 123 L C 0.819 177.765 176.870 0.125 0.000 1.143 123 L CA -0.598 54.304 54.840 0.104 0.000 0.809 123 L CB 1.521 43.644 42.059 0.106 0.000 1.124 123 L HN 0.926 nan 8.230 nan 0.000 0.456 124 S N 0.121 115.864 115.700 0.072 0.000 2.655 124 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 124 S C 0.824 175.365 174.600 -0.098 0.000 1.240 124 S CA -0.473 57.737 58.200 0.016 0.000 0.986 124 S CB 1.310 64.483 63.200 -0.046 0.000 0.985 124 S HN 0.747 nan 8.310 nan 0.000 0.562 125 E N -0.122 119.853 120.200 -0.374 0.000 2.077 125 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 125 E C 1.793 178.224 176.600 -0.283 0.000 0.989 125 E CA 1.055 57.038 56.400 -0.696 0.000 0.800 125 E CB -0.206 28.997 29.700 -0.829 0.000 0.746 125 E HN 0.742 nan 8.360 nan 0.000 0.452 126 I N 0.377 120.633 120.570 -0.525 0.000 2.361 126 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 126 I C 2.129 178.152 176.117 -0.158 0.000 1.133 126 I CA 1.114 61.914 61.300 -0.834 0.000 1.413 126 I CB -0.035 37.275 38.000 -1.151 0.000 1.073 126 I HN 0.182 nan 8.210 nan 0.000 0.424 127 A N 0.028 122.833 122.820 -0.024 0.000 2.014 127 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 127 A C 2.290 179.972 177.584 0.163 0.000 1.163 127 A CA 1.328 53.433 52.037 0.113 0.000 0.652 127 A CB -1.189 17.853 19.000 0.069 0.000 0.808 127 A HN 0.488 nan 8.150 nan 0.000 0.449 128 G N -2.229 106.668 108.800 0.163 0.000 2.484 128 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 128 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 128 G C 1.350 176.366 174.900 0.194 0.000 1.130 128 G CA 0.800 46.009 45.100 0.182 0.000 0.784 128 G HN 0.582 nan 8.290 nan 0.000 0.543 129 Y N -0.135 120.249 120.300 0.140 0.000 2.395 129 Y HA 0.182 4.732 4.550 -0.000 0.000 0.293 129 Y C 2.582 178.648 175.900 0.276 0.000 1.123 129 Y CA 0.303 58.539 58.100 0.227 0.000 1.227 129 Y CB 0.124 38.724 38.460 0.233 0.000 1.012 129 Y HN 0.104 nan 8.280 nan 0.000 0.552 130 L N -0.905 120.555 121.223 0.395 0.000 2.072 130 L HA -0.212 4.128 4.340 -0.000 0.000 0.205 130 L C 1.955 178.887 176.870 0.104 0.000 1.079 130 L CA 1.102 56.035 54.840 0.155 0.000 0.752 130 L CB -0.285 41.798 42.059 0.039 0.000 0.906 130 L HN 0.258 nan 8.230 nan 0.000 0.436 131 L N -0.181 121.111 121.223 0.115 0.000 2.109 131 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 131 L C 1.751 178.661 176.870 0.067 0.000 1.086 131 L CA 0.390 55.288 54.840 0.097 0.000 0.760 131 L CB -0.870 41.256 42.059 0.111 0.000 0.910 131 L HN 0.331 nan 8.230 nan 0.000 0.437 132 Q N 1.076 120.895 119.800 0.031 0.000 2.431 132 Q HA -0.161 4.179 4.340 -0.000 0.000 0.349 132 Q C 0.601 176.586 176.000 -0.025 0.000 1.119 132 Q CA 1.257 57.041 55.803 -0.030 0.000 1.065 132 Q CB -0.610 28.047 28.738 -0.135 0.000 1.149 132 Q HN 0.557 nan 8.270 nan 0.000 0.403 133 D N 0.093 120.466 120.400 -0.044 0.000 3.091 133 D HA -0.192 4.448 4.640 -0.000 0.000 0.216 133 D C 0.740 176.989 176.300 -0.085 0.000 1.129 133 D CA 0.958 54.914 54.000 -0.073 0.000 0.913 133 D CB -1.270 39.487 40.800 -0.071 0.000 1.101 133 D HN 0.758 nan 8.370 nan 0.000 0.426 134 I N 1.093 121.642 120.570 -0.034 0.000 2.286 134 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 134 I C 1.998 178.056 176.117 -0.097 0.000 1.104 134 I CA 1.682 62.990 61.300 0.014 0.000 1.397 134 I CB 0.244 38.334 38.000 0.151 0.000 1.072 134 I HN -0.040 nan 8.210 nan 0.000 0.417 135 E N 0.414 120.526 120.200 -0.147 0.000 2.478 135 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 135 E C 1.104 177.350 176.600 -0.591 0.000 1.046 135 E CA 0.689 56.938 56.400 -0.252 0.000 0.870 135 E CB -0.587 29.035 29.700 -0.131 0.000 0.818 135 E HN 0.365 nan 8.360 nan 0.000 0.527 136 K N 1.416 121.411 120.400 -0.675 0.000 2.745 136 K HA 0.122 4.442 4.320 -0.000 0.000 0.223 136 K C -0.204 175.829 176.600 -0.944 0.000 1.057 136 K CA -0.274 55.278 56.287 -1.225 0.000 1.217 136 K CB 0.162 32.303 32.500 -0.598 0.000 0.993 136 K HN -0.145 nan 8.250 nan 0.000 0.478 137 K N 0.711 120.702 120.400 -0.681 0.000 3.010 137 K HA -0.234 4.086 4.320 -0.000 0.000 0.255 137 K C 1.017 177.524 176.600 -0.155 0.000 0.929 137 K CA 1.324 57.427 56.287 -0.307 0.000 0.687 137 K CB -2.003 30.440 32.500 -0.095 0.000 1.304 137 K HN 0.673 nan 8.250 nan 0.000 0.479 138 T N -2.798 111.663 114.554 -0.155 0.000 2.612 138 T HA -0.023 4.327 4.350 -0.000 0.000 0.251 138 T C 1.495 176.179 174.700 -0.026 0.000 1.090 138 T CA 1.040 63.088 62.100 -0.085 0.000 1.198 138 T CB -0.640 68.166 68.868 -0.103 0.000 0.878 138 T HN 0.169 nan 8.240 nan 0.000 0.401 139 V N 1.362 121.291 119.914 0.026 0.000 3.185 139 V HA 0.510 4.630 4.120 -0.000 0.000 0.305 139 V C -2.255 173.922 176.094 0.139 0.000 1.090 139 V CA -2.083 60.272 62.300 0.093 0.000 1.107 139 V CB -0.311 31.591 31.823 0.132 0.000 1.061 139 V HN 0.511 nan 8.190 nan 0.000 0.480 140 P HA 0.407 nan 4.420 nan 0.000 0.278 140 P C -1.409 175.985 177.300 0.156 0.000 1.238 140 P CA -0.142 63.024 63.100 0.111 0.000 0.794 140 P CB 0.740 32.468 31.700 0.047 0.000 0.955 141 F N 1.184 121.050 119.950 -0.141 0.000 2.403 141 F HA 0.491 5.018 4.527 -0.000 0.000 0.355 141 F C 0.803 176.489 175.800 -0.190 0.000 1.119 141 F CA -0.457 57.425 58.000 -0.197 0.000 1.007 141 F CB 1.393 40.247 39.000 -0.243 0.000 1.194 141 F HN 0.372 nan 8.300 nan 0.000 0.443 142 A N 3.870 126.652 122.820 -0.064 0.000 2.249 142 A HA 0.380 4.700 4.320 -0.000 0.000 0.281 142 A C -0.539 177.058 177.584 0.022 0.000 1.127 142 A CA -0.420 51.624 52.037 0.013 0.000 0.833 142 A CB 0.477 nan 19.000 nan 0.000 1.140 142 A HN 0.749 nan 8.150 nan 0.000 0.502 143 W N -0.012 121.348 121.300 0.100 0.000 2.359 143 W HA 0.259 4.919 4.660 -0.000 0.000 0.344 143 W C 0.350 176.962 176.519 0.155 0.000 1.170 143 W CA -0.498 56.921 57.345 0.123 0.000 1.296 143 W CB 0.935 30.448 29.460 0.089 0.000 1.197 143 W HN 0.832 nan 8.180 nan 0.000 0.618 144 N N 0.594 119.624 118.700 0.551 0.000 2.235 144 N HA -0.061 4.679 4.740 -0.000 0.000 0.231 144 N C 0.962 176.681 175.510 0.348 0.000 1.330 144 N CA 0.102 53.405 53.050 0.421 0.000 0.898 144 N CB 0.143 38.817 38.487 0.312 0.000 1.151 144 N HN 0.260 nan 8.380 nan 0.000 0.472 145 F N -0.629 119.411 119.950 0.149 0.000 2.416 145 F HA 0.224 4.751 4.527 -0.000 0.000 0.296 145 F C 0.967 176.796 175.800 0.048 0.000 1.099 145 F CA 0.616 58.666 58.000 0.083 0.000 1.427 145 F CB -0.392 38.634 39.000 0.044 0.000 1.079 145 F HN 0.461 nan 8.300 nan 0.000 0.536 146 D N -1.540 118.503 120.400 -0.595 0.000 2.395 146 D HA 0.065 4.705 4.640 -0.000 0.000 0.213 146 D C -0.516 175.650 176.300 -0.223 0.000 1.110 146 D CA -0.043 53.651 54.000 -0.509 0.000 0.835 146 D CB -0.715 39.634 40.800 -0.751 0.000 0.965 146 D HN 0.248 nan 8.370 nan 0.000 0.505 147 D N -0.363 119.987 120.400 -0.083 0.000 2.737 147 D HA -0.174 4.466 4.640 -0.000 0.000 0.238 147 D C 0.724 177.060 176.300 0.060 0.000 1.157 147 D CA 1.449 55.425 54.000 -0.039 0.000 0.694 147 D CB -0.992 39.625 40.800 -0.304 0.000 1.021 147 D HN 0.539 nan 8.370 nan 0.000 0.420 148 T N -3.927 110.749 114.554 0.203 0.000 3.397 148 T HA 0.197 4.547 4.350 -0.000 0.000 0.233 148 T C 0.976 175.865 174.700 0.316 0.000 0.969 148 T CA -0.308 61.908 62.100 0.193 0.000 1.316 148 T CB 0.487 69.387 68.868 0.054 0.000 1.175 148 T HN 0.128 nan 8.240 nan 0.000 0.381 149 E N 0.717 121.061 120.200 0.240 0.000 2.849 149 E HA 0.500 4.850 4.350 -0.000 0.000 0.257 149 E C -0.517 176.203 176.600 0.200 0.000 1.306 149 E CA -0.832 55.702 56.400 0.223 0.000 1.058 149 E CB 0.632 30.466 29.700 0.224 0.000 1.249 149 E HN 0.115 nan 8.360 nan 0.000 0.638 150 K N 0.970 121.500 120.400 0.217 0.000 2.340 150 K HA 0.332 4.652 4.320 -0.000 0.000 0.244 150 K C -0.908 175.877 176.600 0.309 0.000 0.973 150 K CA -0.514 55.858 56.287 0.141 0.000 0.828 150 K CB 1.879 34.426 32.500 0.079 0.000 1.226 150 K HN 0.601 nan 8.250 nan 0.000 0.437 151 E N 0.860 121.064 120.200 0.006 0.000 2.314 151 E HA 0.447 4.797 4.350 -0.000 0.000 0.272 151 E C -2.761 173.217 176.600 -1.036 0.000 0.884 151 E CA -2.140 53.978 56.400 -0.469 0.000 0.753 151 E CB 2.213 31.793 29.700 -0.200 0.000 1.213 151 E HN 0.104 nan 8.360 nan 0.000 0.432 152 P HA 0.032 nan 4.420 nan 0.000 0.275 152 P C -0.020 176.871 177.300 -0.682 0.000 1.228 152 P CA -0.228 61.961 63.100 -1.518 0.000 0.786 152 P CB 1.500 32.382 31.700 -1.364 0.000 0.927 153 T N 0.129 114.412 114.554 -0.451 0.000 3.010 153 T HA 0.126 4.476 4.350 -0.000 0.000 0.252 153 T C 0.889 175.461 174.700 -0.214 0.000 1.047 153 T CA 0.697 62.651 62.100 -0.244 0.000 1.140 153 T CB -0.093 68.690 68.868 -0.141 0.000 0.885 153 T HN 0.482 nan 8.240 nan 0.000 0.464 154 V N -0.657 119.131 119.914 -0.210 0.000 3.049 154 V HA 0.623 4.743 4.120 -0.000 0.000 0.309 154 V C -1.211 174.812 176.094 -0.118 0.000 1.148 154 V CA -1.558 60.637 62.300 -0.175 0.000 0.990 154 V CB 2.084 33.773 31.823 -0.223 0.000 1.039 154 V HN 0.116 nan 8.190 nan 0.000 0.430 155 L N 2.509 123.682 121.223 -0.084 0.000 2.325 155 L HA 0.459 4.799 4.340 -0.000 0.000 0.279 155 L C -1.565 175.370 176.870 0.109 0.000 1.054 155 L CA -1.684 53.149 54.840 -0.013 0.000 0.804 155 L CB 2.085 44.122 42.059 -0.037 0.000 1.200 155 L HN 0.435 nan 8.230 nan 0.000 0.436 156 P HA -0.273 nan 4.420 nan 0.000 0.218 156 P C 0.139 177.524 177.300 0.141 0.000 1.150 156 P CA 1.416 64.580 63.100 0.106 0.000 0.841 156 P CB 0.063 31.779 31.700 0.027 0.000 0.784 157 A N -1.709 121.181 122.820 0.117 0.000 1.597 157 A HA -0.068 4.252 4.320 -0.000 0.000 0.206 157 A C 1.253 178.974 177.584 0.229 0.000 1.281 157 A CA 0.386 52.483 52.037 0.099 0.000 0.662 157 A CB -1.651 17.455 19.000 0.177 0.000 1.153 157 A HN 0.339 nan 8.150 nan 0.000 0.200 158 A N 2.531 125.538 122.820 0.313 0.000 2.238 158 A HA 0.512 4.832 4.320 -0.000 0.000 0.208 158 A C 0.504 178.444 177.584 0.594 0.000 1.177 158 A CA 1.373 53.682 52.037 0.455 0.000 0.804 158 A CB -0.364 18.974 19.000 0.562 0.000 0.823 158 A HN 2.072 nan 8.150 nan 0.000 0.482 159 F N -4.356 115.747 119.950 0.256 0.000 2.641 159 F HA 0.665 5.192 4.527 -0.000 0.000 0.308 159 F C -3.649 172.100 175.800 -0.085 0.000 1.105 159 F CA -3.767 54.286 58.000 0.088 0.000 0.964 159 F CB 0.629 39.639 39.000 0.017 0.000 1.294 159 F HN -0.274 nan 8.300 nan 0.000 0.442 160 P HA 0.275 nan 4.420 nan 0.000 0.277 160 P C -0.234 176.891 177.300 -0.291 0.000 1.354 160 P CA 0.149 62.876 63.100 -0.621 0.000 0.891 160 P CB 0.740 31.991 31.700 -0.747 0.000 1.058 161 N N 2.668 121.160 118.700 -0.347 0.000 2.494 161 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 161 N C 1.322 176.777 175.510 -0.091 0.000 1.076 161 N CA 0.353 53.279 53.050 -0.207 0.000 0.908 161 N CB -0.296 38.002 38.487 -0.315 0.000 0.967 161 N HN 0.182 nan 8.380 nan 0.000 0.449 162 L N 0.074 121.234 121.223 -0.106 0.000 2.056 162 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 162 L C 1.587 178.463 176.870 0.010 0.000 1.078 162 L CA 1.393 56.206 54.840 -0.046 0.000 0.749 162 L CB -0.302 41.726 42.059 -0.052 0.000 0.901 162 L HN 0.229 nan 8.230 nan 0.000 0.433 163 L N -1.828 119.391 121.223 -0.007 0.000 2.127 163 L HA -0.012 4.328 4.340 -0.000 0.000 0.203 163 L C 2.533 179.513 176.870 0.182 0.000 1.080 163 L CA 0.953 55.843 54.840 0.084 0.000 0.768 163 L CB -1.330 40.664 42.059 -0.109 0.000 0.924 163 L HN 0.088 nan 8.230 nan 0.000 0.444 164 V N 0.590 120.555 119.914 0.084 0.000 2.261 164 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 164 V C 2.220 178.349 176.094 0.058 0.000 1.047 164 V CA 1.757 64.112 62.300 0.090 0.000 1.015 164 V CB -0.413 31.485 31.823 0.126 0.000 0.642 164 V HN 0.472 nan 8.190 nan 0.000 0.446 165 N N -1.029 117.701 118.700 0.049 0.000 2.439 165 N HA 0.246 4.986 4.740 -0.000 0.000 0.176 165 N C 1.004 176.531 175.510 0.027 0.000 1.029 165 N CA 1.156 54.222 53.050 0.026 0.000 0.886 165 N CB 0.937 39.438 38.487 0.024 0.000 1.057 165 N HN 0.557 nan 8.380 nan 0.000 0.437 166 G N 0.293 109.117 108.800 0.041 0.000 2.627 166 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 166 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 166 G C -0.834 174.095 174.900 0.048 0.000 1.331 166 G CA -0.032 45.103 45.100 0.059 0.000 0.891 166 G HN 0.448 nan 8.290 nan 0.000 0.539 167 S N -1.754 113.986 115.700 0.067 0.000 2.537 167 S HA 0.775 5.245 4.470 -0.000 0.000 0.271 167 S C -0.122 174.511 174.600 0.055 0.000 1.148 167 S CA 0.999 59.225 58.200 0.044 0.000 0.868 167 S CB 1.536 64.753 63.200 0.029 0.000 1.115 167 S HN 2.226 nan 8.310 nan 0.000 0.461 168 T N 1.108 115.676 114.554 0.023 0.000 3.630 168 T HA 0.579 4.929 4.350 -0.000 0.000 0.238 168 T C 0.608 175.301 174.700 -0.011 0.000 1.195 168 T CA -0.184 61.921 62.100 0.009 0.000 1.433 168 T CB 0.190 69.053 68.868 -0.009 0.000 0.940 168 T HN 0.782 nan 8.240 nan 0.000 0.641 169 G N 0.814 109.611 108.800 -0.004 0.000 2.563 169 G HA2 0.746 4.706 3.960 -0.000 0.000 0.283 169 G HA3 0.746 4.706 3.960 -0.000 0.000 0.283 169 G C -0.612 174.281 174.900 -0.012 0.000 1.309 169 G CA -0.871 44.223 45.100 -0.011 0.000 1.022 169 G HN 0.658 nan 8.290 nan 0.000 0.501 176 T N 2.424 116.975 114.554 -0.006 0.000 2.834 176 T HA 0.464 4.814 4.350 -0.000 0.000 0.298 176 T C -0.757 173.951 174.700 0.013 0.000 0.966 176 T CA 0.512 62.620 62.100 0.012 0.000 1.141 176 T CB 0.161 69.041 68.868 0.020 0.000 0.905 176 T HN 0.458 nan 8.240 nan 0.000 0.535 177 D N 2.981 123.398 120.400 0.027 0.000 2.336 177 D HA 0.292 4.932 4.640 -0.000 0.000 0.248 177 D C -0.810 175.557 176.300 0.112 0.000 1.326 177 D CA -0.376 53.655 54.000 0.051 0.000 0.973 177 D CB 1.169 41.908 40.800 -0.103 0.000 1.255 177 D HN 0.309 nan 8.370 nan 0.000 0.558 178 I N 4.241 124.889 120.570 0.130 0.000 2.307 178 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 178 I C -2.034 174.138 176.117 0.092 0.000 1.021 178 I CA -1.820 59.555 61.300 0.125 0.000 1.224 178 I CB 1.282 39.359 38.000 0.129 0.000 1.376 178 I HN -0.034 nan 8.210 nan 0.000 0.470 179 P HA 0.172 nan 4.420 nan 0.000 0.271 179 P C -2.660 174.415 177.300 -0.375 0.000 1.216 179 P CA -1.506 61.447 63.100 -0.246 0.000 0.771 179 P CB 0.065 31.342 31.700 -0.705 0.000 0.864 180 P HA 0.087 nan 4.420 nan 0.000 0.271 180 P C -0.203 176.832 177.300 -0.443 0.000 1.216 180 P CA 0.616 63.566 63.100 -0.251 0.000 0.771 180 P CB 0.564 32.157 31.700 -0.177 0.000 0.864 181 H N 0.837 119.841 119.070 -0.110 0.000 2.713 181 H HA 0.282 4.838 4.556 -0.000 0.000 0.340 181 H C 0.319 175.605 175.328 -0.070 0.000 1.271 181 H CA -0.729 55.260 56.048 -0.098 0.000 1.306 181 H CB 1.337 31.074 29.762 -0.042 0.000 1.839 181 H HN 0.431 nan 8.280 nan 0.000 0.627 182 N N 1.354 120.102 118.700 0.080 0.000 2.472 182 N HA -0.024 4.716 4.740 -0.000 0.000 0.277 182 N C 1.140 176.670 175.510 0.033 0.000 1.081 182 N CA -0.134 52.933 53.050 0.028 0.000 0.973 182 N CB 1.476 39.972 38.487 0.015 0.000 1.105 182 N HN 0.473 nan 8.380 nan 0.000 0.470 183 L N 5.580 126.809 121.223 0.011 0.000 1.990 183 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 183 L C 2.240 179.114 176.870 0.007 0.000 1.072 183 L CA 2.412 57.254 54.840 0.004 0.000 0.755 183 L CB -0.497 41.532 42.059 -0.051 0.000 0.889 183 L HN 0.736 nan 8.230 nan 0.000 0.432 184 A N -0.712 122.110 122.820 0.002 0.000 1.917 184 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 184 A C 2.137 179.728 177.584 0.013 0.000 1.182 184 A CA 2.175 54.215 52.037 0.005 0.000 0.633 184 A CB -0.751 18.251 19.000 0.004 0.000 0.819 184 A HN 0.695 nan 8.150 nan 0.000 0.448 185 E N -0.588 119.626 120.200 0.024 0.000 2.107 185 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 185 E C 1.891 178.500 176.600 0.014 0.000 0.982 185 E CA 1.086 57.510 56.400 0.040 0.000 0.809 185 E CB -0.164 29.567 29.700 0.053 0.000 0.756 185 E HN 0.431 nan 8.360 nan 0.000 0.459 186 V N 1.554 121.464 119.914 -0.008 0.000 2.626 186 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 186 V C 2.065 178.132 176.094 -0.045 0.000 1.067 186 V CA 0.979 63.249 62.300 -0.050 0.000 1.081 186 V CB -0.308 31.479 31.823 -0.060 0.000 0.686 186 V HN 0.287 nan 8.190 nan 0.000 0.468 187 I N -0.021 120.539 120.570 -0.017 0.000 2.333 187 I HA -0.108 4.062 4.170 -0.000 0.000 0.246 187 I C 2.235 178.327 176.117 -0.040 0.000 1.106 187 I CA 1.298 62.596 61.300 -0.003 0.000 1.411 187 I CB -1.174 36.839 38.000 0.022 0.000 1.082 187 I HN 0.334 nan 8.210 nan 0.000 0.420 188 D N 1.384 121.737 120.400 -0.078 0.000 2.144 188 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 188 D C 2.015 178.152 176.300 -0.271 0.000 0.978 188 D CA 1.396 55.265 54.000 -0.218 0.000 0.833 188 D CB 0.213 40.880 40.800 -0.223 0.000 0.961 188 D HN 0.283 nan 8.370 nan 0.000 0.470 189 A N 0.209 122.966 122.820 -0.106 0.000 2.235 189 A HA 0.302 4.622 4.320 -0.000 0.000 0.208 189 A C 1.897 179.484 177.584 0.005 0.000 1.172 189 A CA 1.095 53.112 52.037 -0.033 0.000 0.786 189 A CB 0.057 19.050 19.000 -0.011 0.000 0.804 189 A HN 0.211 nan 8.150 nan 0.000 0.479 190 A N -1.183 121.634 122.820 -0.006 0.000 2.013 190 A HA 0.304 4.624 4.320 -0.000 0.000 0.204 190 A C 1.781 179.388 177.584 0.037 0.000 1.262 190 A CA 0.940 52.999 52.037 0.035 0.000 0.800 190 A CB -0.157 18.872 19.000 0.048 0.000 0.909 190 A HN 0.267 nan 8.150 nan 0.000 0.472 191 V N -0.827 119.089 119.914 0.004 0.000 2.809 191 V HA -0.212 3.908 4.120 -0.000 0.000 0.256 191 V C 2.189 178.272 176.094 -0.018 0.000 1.080 191 V CA 1.759 64.047 62.300 -0.020 0.000 1.102 191 V CB -1.097 30.704 31.823 -0.037 0.000 0.705 191 V HN 0.697 nan 8.190 nan 0.000 0.475 192 Y N -0.433 119.781 120.300 -0.144 0.000 2.200 192 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 192 Y C 2.576 178.483 175.900 0.013 0.000 1.137 192 Y CA 1.612 59.655 58.100 -0.094 0.000 1.163 192 Y CB -0.002 38.349 38.460 -0.182 0.000 0.988 192 Y HN 0.080 nan 8.280 nan 0.000 0.518 193 M N -0.039 119.572 119.600 0.018 0.000 2.279 193 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 193 M C 1.961 178.155 176.300 -0.177 0.000 1.062 193 M CA 1.458 56.726 55.300 -0.054 0.000 1.099 193 M CB -0.721 31.894 32.600 0.025 0.000 1.394 193 M HN 0.436 nan 8.290 nan 0.000 0.426 194 I N -0.482 119.946 120.570 -0.237 0.000 2.676 194 I HA -0.252 3.918 4.170 -0.000 0.000 0.259 194 I C 1.557 177.361 176.117 -0.521 0.000 1.194 194 I CA 0.818 61.814 61.300 -0.506 0.000 1.473 194 I CB -0.201 37.555 38.000 -0.408 0.000 1.096 194 I HN 0.203 nan 8.210 nan 0.000 0.443 195 D N -0.893 119.304 120.400 -0.338 0.000 2.323 195 D HA 0.029 4.669 4.640 -0.000 0.000 0.218 195 D C 0.306 176.267 176.300 -0.565 0.000 0.973 195 D CA 0.838 54.611 54.000 -0.378 0.000 0.890 195 D CB 0.223 40.871 40.800 -0.254 0.000 1.011 195 D HN 0.360 nan 8.370 nan 0.000 0.499 196 H N 0.026 118.825 119.070 -0.453 0.000 2.645 196 H HA 0.252 4.808 4.556 -0.000 0.000 0.257 196 H C -1.804 173.368 175.328 -0.262 0.000 1.269 196 H CA -1.421 54.376 56.048 -0.418 0.000 1.409 196 H CB 1.578 30.890 29.762 -0.750 0.000 1.434 196 H HN -0.067 nan 8.280 nan 0.000 0.505 197 P HA -0.108 nan 4.420 nan 0.000 0.215 197 P C 0.728 178.027 177.300 -0.002 0.000 1.157 197 P CA 1.083 64.156 63.100 -0.045 0.000 0.859 197 P CB 0.254 31.932 31.700 -0.037 0.000 0.786 198 T N -2.014 112.540 114.554 0.001 0.000 4.219 198 T HA 0.593 4.943 4.350 -0.000 0.000 0.263 198 T C 0.267 175.000 174.700 0.055 0.000 1.217 198 T CA -0.572 61.543 62.100 0.025 0.000 1.145 198 T CB -0.868 68.011 68.868 0.018 0.000 1.298 198 T HN 0.011 nan 8.240 nan 0.000 0.999 199 A N 2.055 124.916 122.820 0.068 0.000 2.373 199 A HA 0.941 5.261 4.320 -0.000 0.000 0.291 199 A C 0.005 177.646 177.584 0.095 0.000 1.171 199 A CA -0.984 51.122 52.037 0.115 0.000 0.922 199 A CB 1.517 20.620 19.000 0.172 0.000 1.400 199 A HN 0.484 nan 8.150 nan 0.000 0.474 200 K N -1.212 119.253 120.400 0.108 0.000 2.509 200 K HA 0.448 4.768 4.320 -0.000 0.000 0.266 200 K C 0.664 177.297 176.600 0.055 0.000 0.987 200 K CA -0.363 55.965 56.287 0.068 0.000 0.868 200 K CB 1.334 33.866 32.500 0.055 0.000 1.421 200 K HN 0.552 nan 8.250 nan 0.000 0.444 201 I N 1.129 121.722 120.570 0.039 0.000 2.179 201 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 201 I C 1.690 177.823 176.117 0.027 0.000 1.088 201 I CA 1.921 63.244 61.300 0.037 0.000 1.357 201 I CB -0.441 37.606 38.000 0.078 0.000 1.051 201 I HN 0.770 nan 8.210 nan 0.000 0.409 202 D N 0.744 121.153 120.400 0.015 0.000 2.149 202 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 202 D C 2.378 178.639 176.300 -0.066 0.000 0.990 202 D CA 2.012 56.003 54.000 -0.016 0.000 0.839 202 D CB -0.260 40.531 40.800 -0.016 0.000 0.948 202 D HN 0.438 nan 8.370 nan 0.000 0.460 203 K N 0.780 121.142 120.400 -0.063 0.000 2.057 203 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 203 K C 1.862 178.321 176.600 -0.234 0.000 1.050 203 K CA 0.718 56.916 56.287 -0.147 0.000 0.935 203 K CB -1.074 31.403 32.500 -0.038 0.000 0.715 203 K HN 0.062 nan 8.250 nan 0.000 0.439 204 L N 0.395 121.549 121.223 -0.115 0.000 2.456 204 L HA 0.138 4.478 4.340 -0.000 0.000 0.224 204 L C 2.141 178.967 176.870 -0.073 0.000 1.148 204 L CA 1.277 56.066 54.840 -0.085 0.000 0.825 204 L CB -0.805 41.219 42.059 -0.058 0.000 0.937 204 L HN 0.457 nan 8.230 nan 0.000 0.450 205 M N -1.570 117.984 119.600 -0.077 0.000 2.495 205 M HA -0.008 4.472 4.480 -0.000 0.000 0.237 205 M C 1.269 177.486 176.300 -0.139 0.000 1.131 205 M CA 0.340 55.620 55.300 -0.034 0.000 1.032 205 M CB 0.175 32.798 32.600 0.038 0.000 1.513 205 M HN 0.180 nan 8.290 nan 0.000 0.488 206 E N -0.459 119.549 120.200 -0.319 0.000 2.400 206 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 206 E C 0.937 177.137 176.600 -0.667 0.000 1.012 206 E CA 0.748 56.826 56.400 -0.537 0.000 0.875 206 E CB 0.446 29.671 29.700 -0.791 0.000 0.859 206 E HN 0.470 nan 8.360 nan 0.000 0.498 207 F N -0.555 119.309 119.950 -0.144 0.000 2.712 207 F HA 0.203 4.730 4.527 -0.000 0.000 0.297 207 F C 0.505 176.257 175.800 -0.080 0.000 1.114 207 F CA -0.332 57.594 58.000 -0.122 0.000 1.305 207 F CB 1.030 39.928 39.000 -0.170 0.000 1.086 207 F HN -0.092 nan 8.300 nan 0.000 0.599 208 L N 2.515 123.783 121.223 0.074 0.000 2.489 208 L HA 0.443 4.783 4.340 -0.000 0.000 0.257 208 L C -2.080 174.857 176.870 0.112 0.000 1.215 208 L CA -1.871 53.009 54.840 0.066 0.000 0.915 208 L CB 0.837 42.891 42.059 -0.008 0.000 1.146 208 L HN -0.295 nan 8.230 nan 0.000 0.494 209 P HA 0.180 nan 4.420 nan 0.000 0.230 209 P C 0.533 177.902 177.300 0.115 0.000 1.158 209 P CA 1.083 64.227 63.100 0.074 0.000 0.769 209 P CB 0.687 32.391 31.700 0.006 0.000 0.807 210 G N -0.486 108.430 108.800 0.194 0.000 2.350 210 G HA2 0.112 4.072 3.960 -0.000 0.000 0.276 210 G HA3 0.112 4.072 3.960 -0.000 0.000 0.276 210 G C -3.347 171.681 174.900 0.213 0.000 1.313 210 G CA -0.748 44.478 45.100 0.210 0.000 0.903 210 G HN -0.168 nan 8.290 nan 0.000 0.490 211 P HA 0.371 nan 4.420 nan 0.000 0.275 211 P C -1.128 175.880 177.300 -0.486 0.000 1.270 211 P CA 0.426 63.130 63.100 -0.660 0.000 0.791 211 P CB 0.975 31.990 31.700 -1.141 0.000 1.089 212 D N -0.410 119.660 120.400 -0.551 0.000 2.319 212 D HA 0.269 4.909 4.640 -0.000 0.000 0.237 212 D C -1.356 174.757 176.300 -0.313 0.000 1.353 212 D CA -0.431 53.373 54.000 -0.327 0.000 0.992 212 D CB -0.190 40.519 40.800 -0.151 0.000 1.368 212 D HN -0.106 nan 8.370 nan 0.000 0.564 213 F N 3.295 123.066 119.950 -0.298 0.000 2.443 213 F HA 0.303 4.830 4.527 0.000 0.000 0.353 213 F C -0.873 174.798 175.800 -0.215 0.000 1.101 213 F CA -2.177 55.591 58.000 -0.387 0.000 1.226 213 F CB 0.956 39.735 39.000 -0.367 0.000 1.140 213 F HN 0.241 nan 8.300 nan 0.000 0.557 214 P HA -0.028 nan 4.420 nan 0.000 0.245 214 P C 0.754 178.136 177.300 0.137 0.000 1.212 214 P CA 0.856 63.999 63.100 0.072 0.000 0.774 214 P CB -0.176 31.569 31.700 0.075 0.000 0.999 215 T N -5.372 109.273 114.554 0.151 0.000 3.015 215 T HA 0.430 4.780 4.350 -0.000 0.000 0.250 215 T C 1.227 175.996 174.700 0.115 0.000 1.057 215 T CA 0.503 62.696 62.100 0.155 0.000 1.066 215 T CB -0.078 68.897 68.868 0.177 0.000 0.959 215 T HN 0.270 nan 8.240 nan 0.000 0.488 216 G N 2.004 110.881 108.800 0.128 0.000 2.496 216 G HA2 0.272 4.232 3.960 -0.000 0.000 0.243 216 G HA3 0.272 4.232 3.960 -0.000 0.000 0.243 216 G C 0.277 175.249 174.900 0.120 0.000 1.176 216 G CA 0.481 45.639 45.100 0.097 0.000 0.940 216 G HN 1.785 nan 8.290 nan 0.000 0.573 217 A N -1.682 121.185 122.820 0.078 0.000 5.997 217 A HA 0.357 4.677 4.320 -0.000 0.000 0.222 217 A C -0.035 177.582 177.584 0.054 0.000 2.407 217 A CA 1.112 53.195 52.037 0.076 0.000 0.697 217 A CB -1.189 nan 19.000 nan 0.000 0.841 217 A HN 2.671 nan 8.150 nan 0.000 0.335 218 I N -0.114 120.490 120.570 0.056 0.000 2.529 218 I HA 0.638 4.808 4.170 -0.000 0.000 0.284 218 I C -0.861 175.280 176.117 0.039 0.000 1.088 218 I CA -0.846 60.473 61.300 0.031 0.000 1.062 218 I CB 0.882 38.894 38.000 0.021 0.000 1.218 218 I HN 0.654 nan 8.210 nan 0.000 0.442 219 I N 6.805 127.383 120.570 0.013 0.000 2.488 219 I HA 0.423 4.593 4.170 -0.000 0.000 0.299 219 I C -0.017 176.104 176.117 0.006 0.000 0.984 219 I CA -0.338 60.973 61.300 0.018 0.000 1.250 219 I CB 1.572 39.544 38.000 -0.045 0.000 1.389 219 I HN 0.588 nan 8.210 nan 0.000 0.488 220 Q N 2.114 121.927 119.800 0.022 0.000 2.712 220 Q HA 0.695 5.035 4.340 -0.000 0.000 0.267 220 Q C -0.162 175.836 176.000 -0.004 0.000 1.062 220 Q CA -0.786 55.021 55.803 0.006 0.000 0.888 220 Q CB 1.778 30.524 28.738 0.012 0.000 1.374 220 Q HN 0.908 nan 8.270 nan 0.000 0.498 221 G N 1.062 109.851 108.800 -0.018 0.000 2.623 221 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.281 221 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.281 221 G C 0.326 175.188 174.900 -0.063 0.000 1.087 221 G CA 0.312 45.389 45.100 -0.039 0.000 1.244 221 G HN 0.472 nan 8.290 nan 0.000 0.544 222 R N -0.029 120.438 120.500 -0.055 0.000 2.115 222 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 222 R C 1.612 177.867 176.300 -0.075 0.000 1.111 222 R CA 1.577 57.641 56.100 -0.061 0.000 0.976 222 R CB -0.051 30.222 30.300 -0.045 0.000 0.870 222 R HN 0.562 nan 8.270 nan 0.000 0.445 223 D N -0.040 120.318 120.400 -0.070 0.000 2.333 223 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 223 D C 1.032 177.269 176.300 -0.106 0.000 0.984 223 D CA 0.394 54.351 54.000 -0.072 0.000 0.873 223 D CB 0.409 41.178 40.800 -0.052 0.000 0.935 223 D HN 0.144 nan 8.370 nan 0.000 0.521 224 E N 0.153 120.274 120.200 -0.132 0.000 2.481 224 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 224 E C 1.914 178.312 176.600 -0.338 0.000 1.047 224 E CA 0.050 56.336 56.400 -0.191 0.000 0.867 224 E CB 0.570 30.179 29.700 -0.152 0.000 0.858 224 E HN 0.482 nan 8.360 nan 0.000 0.513 225 I N 0.100 120.473 120.570 -0.330 0.000 3.265 225 I HA -0.075 4.095 4.170 -0.000 0.000 0.282 225 I C 2.625 178.460 176.117 -0.469 0.000 1.207 225 I CA 0.678 61.669 61.300 -0.515 0.000 1.449 225 I CB 0.001 37.761 38.000 -0.399 0.000 1.121 225 I HN -0.084 nan 8.210 nan 0.000 0.442 226 K N 1.612 121.882 120.400 -0.216 0.000 2.057 226 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 226 K C 2.369 178.942 176.600 -0.044 0.000 1.050 226 K CA 1.776 58.030 56.287 -0.056 0.000 0.935 226 K CB -1.204 31.279 32.500 -0.028 0.000 0.715 226 K HN 0.393 nan 8.250 nan 0.000 0.439 227 K N 0.453 120.789 120.400 -0.108 0.000 2.288 227 K HA 0.445 4.765 4.320 -0.000 0.000 0.201 227 K C 2.479 179.014 176.600 -0.107 0.000 1.048 227 K CA 1.442 57.676 56.287 -0.089 0.000 0.956 227 K CB -0.718 31.721 32.500 -0.102 0.000 0.746 227 K HN 0.685 nan 8.250 nan 0.000 0.461 228 A N -0.820 121.869 122.820 -0.218 0.000 1.984 228 A HA 0.189 4.509 4.320 -0.000 0.000 0.214 228 A C 2.142 179.741 177.584 0.025 0.000 1.173 228 A CA 0.903 52.800 52.037 -0.233 0.000 0.673 228 A CB -0.239 18.344 19.000 -0.694 0.000 0.830 228 A HN 0.502 nan 8.150 nan 0.000 0.453 229 Y N -0.028 120.257 120.300 -0.024 0.000 2.420 229 Y HA 0.051 4.601 4.550 -0.000 0.000 0.292 229 Y C 2.356 178.263 175.900 0.012 0.000 1.119 229 Y CA 0.703 58.815 58.100 0.020 0.000 1.229 229 Y CB -0.075 38.393 38.460 0.013 0.000 1.026 229 Y HN 0.296 nan 8.280 nan 0.000 0.554 230 E N -0.343 119.949 120.200 0.154 0.000 2.158 230 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 230 E C 1.341 177.980 176.600 0.065 0.000 0.982 230 E CA 1.350 57.801 56.400 0.085 0.000 0.823 230 E CB 0.250 29.979 29.700 0.049 0.000 0.766 230 E HN 0.555 nan 8.360 nan 0.000 0.468 231 T N -4.466 110.123 114.554 0.060 0.000 1.654 231 T HA 0.501 4.851 4.350 -0.000 0.000 0.183 231 T C 1.315 176.061 174.700 0.076 0.000 0.710 231 T CA 0.192 62.322 62.100 0.050 0.000 1.182 231 T CB 0.605 69.486 68.868 0.022 0.000 3.311 231 T HN -0.029 nan 8.240 nan 0.000 0.424 232 G N -0.245 108.595 108.800 0.067 0.000 2.535 232 G HA2 0.555 4.515 3.960 -0.000 0.000 0.191 232 G HA3 0.555 4.515 3.960 -0.000 0.000 0.191 232 G C 0.219 175.192 174.900 0.122 0.000 1.242 232 G CA 0.595 45.758 45.100 0.105 0.000 0.797 232 G HN 0.938 nan 8.290 nan 0.000 0.863 233 K N 0.073 120.506 120.400 0.056 0.000 2.295 233 K HA 0.875 5.195 4.320 -0.000 0.000 0.239 233 K C -0.274 176.266 176.600 -0.099 0.000 0.991 233 K CA -0.508 55.805 56.287 0.044 0.000 0.845 233 K CB 1.998 34.522 32.500 0.040 0.000 1.197 233 K HN 1.358 nan 8.250 nan 0.000 0.441 234 G N -0.611 108.107 108.800 -0.138 0.000 2.524 234 G HA2 0.563 4.523 3.960 -0.000 0.000 0.306 234 G HA3 0.563 4.523 3.960 -0.000 0.000 0.306 234 G C -0.673 174.151 174.900 -0.127 0.000 1.420 234 G CA 0.058 44.986 45.100 -0.287 0.000 1.086 234 G HN 1.145 nan 8.290 nan 0.000 0.591 235 R N 1.221 121.699 120.500 -0.037 0.000 2.248 235 R HA 0.766 5.106 4.340 -0.000 0.000 0.337 235 R C 0.719 177.057 176.300 0.063 0.000 1.106 235 R CA 0.167 56.301 56.100 0.058 0.000 0.959 235 R CB 0.179 30.500 30.300 0.034 0.000 1.075 235 R HN 1.989 nan 8.270 nan 0.000 0.480 236 V N -0.325 119.694 119.914 0.176 0.000 3.302 236 V HA 0.822 4.942 4.120 -0.000 0.000 0.316 236 V C 0.365 176.560 176.094 0.168 0.000 1.111 236 V CA -0.663 61.734 62.300 0.162 0.000 1.029 236 V CB 2.035 34.009 31.823 0.251 0.000 1.170 236 V HN 0.789 nan 8.190 nan 0.000 0.452 237 V N 1.698 121.690 119.914 0.130 0.000 2.325 237 V HA 0.548 4.668 4.120 -0.000 0.000 0.280 237 V C -0.525 175.642 176.094 0.121 0.000 1.016 237 V CA -0.276 62.092 62.300 0.113 0.000 0.818 237 V CB 1.265 33.128 31.823 0.067 0.000 1.019 237 V HN 0.815 nan 8.190 nan 0.000 0.434 238 V N 6.764 126.774 119.914 0.160 0.000 2.339 238 V HA 0.471 4.591 4.120 -0.000 0.000 0.261 238 V C 0.605 176.769 176.094 0.116 0.000 1.058 238 V CA -0.132 62.268 62.300 0.167 0.000 0.897 238 V CB 0.789 32.763 31.823 0.251 0.000 1.052 238 V HN 0.843 nan 8.190 nan 0.000 0.480 239 R N 3.320 123.873 120.500 0.088 0.000 2.607 239 R HA 0.692 5.032 4.340 -0.000 0.000 0.261 239 R C 0.377 176.715 176.300 0.063 0.000 1.051 239 R CA -0.043 56.096 56.100 0.065 0.000 1.110 239 R CB 1.889 32.218 30.300 0.048 0.000 1.158 239 R HN 0.963 nan 8.270 nan 0.000 0.543 240 S N -0.037 115.692 115.700 0.049 0.000 2.549 240 S HA 0.608 5.078 4.470 -0.000 0.000 0.297 240 S C -0.120 174.500 174.600 0.033 0.000 1.115 240 S CA -0.596 57.629 58.200 0.042 0.000 1.059 240 S CB 1.541 64.761 63.200 0.034 0.000 1.046 240 S HN 0.982 nan 8.310 nan 0.000 0.506 241 K N 1.367 121.785 120.400 0.030 0.000 2.262 241 K HA 0.484 4.804 4.320 -0.000 0.000 0.288 241 K C 0.982 177.592 176.600 0.017 0.000 1.090 241 K CA -0.056 56.245 56.287 0.022 0.000 0.918 241 K CB -0.943 31.570 32.500 0.022 0.000 1.139 241 K HN 0.903 nan 8.250 nan 0.000 0.462 242 T N -1.087 113.476 114.554 0.016 0.000 3.412 242 T HA 0.255 4.605 4.350 -0.000 0.000 0.193 242 T C -0.287 174.418 174.700 0.009 0.000 0.810 242 T CA 0.282 62.389 62.100 0.012 0.000 1.910 242 T CB -0.139 68.737 68.868 0.014 0.000 1.974 242 T HN 0.721 nan 8.240 nan 0.000 0.443 243 E N 2.247 122.453 120.200 0.009 0.000 7.423 243 E HA -0.118 4.232 4.350 -0.000 0.000 0.390 243 E C 0.203 176.805 176.600 0.004 0.000 0.628 243 E CA 0.376 56.780 56.400 0.006 0.000 1.042 243 E CB -0.787 28.917 29.700 0.006 0.000 0.940 243 E HN 0.771 nan 8.360 nan 0.000 0.271 244 I N -0.411 120.161 120.570 0.003 0.000 3.205 244 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 244 I C 0.564 176.681 176.117 0.000 0.000 1.266 244 I CA 0.782 62.083 61.300 0.001 0.000 1.378 244 I CB 0.355 38.355 38.000 0.001 0.000 1.347 244 I HN 0.483 nan 8.210 nan 0.000 0.603 245 E N 2.373 122.573 120.200 -0.001 0.000 2.343 245 E HA 0.324 4.674 4.350 -0.000 0.000 0.278 245 E C -1.385 175.213 176.600 -0.003 0.000 0.910 245 E CA -0.580 55.819 56.400 -0.002 0.000 0.757 245 E CB 2.719 32.417 29.700 -0.002 0.000 1.218 245 E HN 0.673 nan 8.360 nan 0.000 0.435 246 K N 2.325 122.724 120.400 -0.003 0.000 2.208 246 K HA 0.673 4.993 4.320 -0.000 0.000 0.247 246 K C -0.456 176.142 176.600 -0.004 0.000 0.953 246 K CA -0.811 55.474 56.287 -0.004 0.000 0.837 246 K CB 1.220 33.718 32.500 -0.003 0.000 1.131 246 K HN 0.302 nan 8.250 nan 0.000 0.431 247 L N 0.494 121.714 121.223 -0.005 0.000 2.341 247 L HA 0.632 4.972 4.340 -0.000 0.000 0.267 247 L C 0.237 177.104 176.870 -0.005 0.000 1.022 247 L CA -1.139 53.698 54.840 -0.005 0.000 0.844 247 L CB 1.154 43.209 42.059 -0.006 0.000 1.436 247 L HN 0.868 nan 8.230 nan 0.000 0.483 248 K N -0.790 119.607 120.400 -0.005 0.000 2.130 248 K HA 0.528 4.848 4.320 -0.000 0.000 0.268 248 K C 0.279 176.876 176.600 -0.005 0.000 0.983 248 K CA 0.508 56.792 56.287 -0.004 0.000 0.893 248 K CB 1.013 33.510 32.500 -0.004 0.000 1.066 248 K HN 0.769 nan 8.250 nan 0.000 0.450 249 G N 1.743 110.541 108.800 -0.005 0.000 2.138 249 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.193 249 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.193 249 G C 0.633 175.530 174.900 -0.005 0.000 0.998 249 G CA 0.023 45.120 45.100 -0.005 0.000 0.668 249 G HN 1.219 nan 8.290 nan 0.000 0.516 250 G N -1.873 106.924 108.800 -0.005 0.000 2.176 250 G HA2 0.319 4.279 3.960 -0.000 0.000 0.253 250 G HA3 0.319 4.279 3.960 -0.000 0.000 0.253 250 G C 0.712 175.609 174.900 -0.006 0.000 0.979 250 G CA 1.517 46.614 45.100 -0.005 0.000 0.641 250 G HN 2.151 nan 8.290 nan 0.000 0.530 251 K N -0.036 120.360 120.400 -0.006 0.000 2.298 251 K HA 0.828 5.148 4.320 -0.000 0.000 0.280 251 K C 0.254 176.850 176.600 -0.007 0.000 1.032 251 K CA 1.460 57.743 56.287 -0.007 0.000 0.958 251 K CB 0.325 32.820 32.500 -0.008 0.000 0.978 251 K HN 1.874 nan 8.250 nan 0.000 0.472 255 V N 7.585 127.499 119.914 0.000 0.000 2.380 255 V HA 0.555 4.675 4.120 -0.000 0.000 0.286 255 V C -0.432 175.663 176.094 0.001 0.000 1.015 255 V CA -0.270 62.029 62.300 -0.001 0.000 0.834 255 V CB 1.508 33.329 31.823 -0.002 0.000 1.009 255 V HN 0.540 nan 8.190 nan 0.000 0.428 256 I N 6.058 126.628 120.570 0.000 0.000 2.363 256 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 256 I C 1.504 177.621 176.117 -0.000 0.000 1.075 256 I CA 0.343 61.645 61.300 0.003 0.000 1.333 256 I CB 1.398 39.399 38.000 0.002 0.000 1.415 256 I HN 0.693 nan 8.210 nan 0.000 0.502 257 T N 4.765 119.322 114.554 0.004 0.000 3.031 257 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 257 T C 0.583 175.288 174.700 0.009 0.000 1.060 257 T CA 0.856 62.958 62.100 0.004 0.000 1.135 257 T CB 0.146 69.018 68.868 0.006 0.000 0.896 257 T HN 0.605 nan 8.240 nan 0.000 0.472 258 E N 0.390 120.599 120.200 0.016 0.000 2.246 258 E HA 0.602 4.952 4.350 -0.000 0.000 0.266 258 E C -0.626 175.992 176.600 0.030 0.000 0.880 258 E CA -0.461 55.956 56.400 0.027 0.000 0.762 258 E CB 2.109 31.831 29.700 0.037 0.000 1.180 258 E HN 0.374 nan 8.360 nan 0.000 0.416 259 I N 1.811 122.399 120.570 0.029 0.000 2.822 259 I HA 0.644 4.814 4.170 -0.000 0.000 0.312 259 I C -2.232 173.912 176.117 0.045 0.000 1.011 259 I CA -2.478 58.838 61.300 0.026 0.000 1.105 259 I CB 0.613 38.614 38.000 0.001 0.000 1.291 259 I HN 0.351 nan 8.210 nan 0.000 0.474 260 P HA 0.167 nan 4.420 nan 0.000 0.274 260 P C -1.006 176.284 177.300 -0.016 0.000 1.256 260 P CA 0.021 63.140 63.100 0.031 0.000 0.795 260 P CB 0.457 32.186 31.700 0.049 0.000 1.038 261 Y N 1.362 121.417 120.300 -0.409 0.000 2.550 261 Y HA -0.084 4.466 4.550 0.000 0.000 0.343 261 Y C 1.821 177.588 175.900 -0.221 0.000 1.245 261 Y CA 0.991 58.779 58.100 -0.519 0.000 1.462 261 Y CB -0.116 37.531 38.460 -1.356 0.000 1.340 261 Y HN 0.609 nan 8.280 nan 0.000 0.604 262 E N -0.737 119.060 120.200 -0.670 0.000 3.904 262 E HA -0.321 4.029 4.350 -0.000 0.000 0.316 262 E C 0.074 176.594 176.600 -0.133 0.000 0.643 262 E CA 1.483 57.605 56.400 -0.464 0.000 1.129 262 E CB -2.253 27.196 29.700 -0.418 0.000 1.635 262 E HN 0.560 nan 8.360 nan 0.000 0.424 263 I N 2.409 122.932 120.570 -0.078 0.000 2.472 263 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 263 I C 0.735 176.831 176.117 -0.034 0.000 1.016 263 I CA -0.171 61.108 61.300 -0.035 0.000 1.348 263 I CB 0.558 38.542 38.000 -0.027 0.000 1.417 263 I HN 0.160 nan 8.210 nan 0.000 0.521 264 N N 3.922 122.592 118.700 -0.049 0.000 2.456 264 N HA 0.233 4.973 4.740 -0.000 0.000 0.296 264 N C 0.308 175.757 175.510 -0.102 0.000 1.102 264 N CA -0.455 52.528 53.050 -0.111 0.000 0.924 264 N CB 1.494 39.919 38.487 -0.104 0.000 1.186 264 N HN 0.804 nan 8.380 nan 0.000 0.492 265 K N -0.580 119.738 120.400 -0.136 0.000 2.589 265 K HA 0.127 4.447 4.320 -0.000 0.000 0.192 265 K C 0.952 177.504 176.600 -0.079 0.000 1.029 265 K CA 0.424 56.651 56.287 -0.100 0.000 1.031 265 K CB 0.004 32.438 32.500 -0.110 0.000 0.821 265 K HN 0.500 nan 8.250 nan 0.000 0.502 266 A N 1.386 124.159 122.820 -0.079 0.000 1.997 266 A HA -0.013 4.307 4.320 -0.000 0.000 0.212 266 A C 1.962 179.521 177.584 -0.041 0.000 1.178 266 A CA 0.432 52.434 52.037 -0.058 0.000 0.698 266 A CB -0.315 18.649 19.000 -0.059 0.000 0.842 266 A HN 0.367 nan 8.150 nan 0.000 0.458 267 N N -0.012 118.664 118.700 -0.039 0.000 2.354 267 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 267 N C 1.495 176.993 175.510 -0.021 0.000 1.021 267 N CA 0.552 53.586 53.050 -0.026 0.000 0.887 267 N CB 0.014 38.487 38.487 -0.024 0.000 0.974 267 N HN 0.275 nan 8.380 nan 0.000 0.437 268 L N 0.606 121.814 121.223 -0.026 0.000 2.023 268 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 268 L C 2.354 179.215 176.870 -0.014 0.000 1.073 268 L CA 0.891 55.720 54.840 -0.018 0.000 0.745 268 L CB -1.221 40.824 42.059 -0.024 0.000 0.900 268 L HN -0.018 nan 8.230 nan 0.000 0.435 269 V N 0.820 120.721 119.914 -0.022 0.000 2.867 269 V HA -0.283 3.837 4.120 -0.000 0.000 0.260 269 V C 2.897 178.983 176.094 -0.013 0.000 1.099 269 V CA 2.094 64.383 62.300 -0.018 0.000 1.122 269 V CB -0.335 31.472 31.823 -0.026 0.000 0.708 269 V HN 0.568 nan 8.190 nan 0.000 0.490 270 K N 1.197 121.589 120.400 -0.013 0.000 2.031 270 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 270 K C 1.993 178.592 176.600 -0.001 0.000 1.049 270 K CA 1.552 57.834 56.287 -0.009 0.000 0.939 270 K CB -0.581 31.913 32.500 -0.010 0.000 0.717 270 K HN 0.814 nan 8.250 nan 0.000 0.438 271 K N -0.216 120.186 120.400 0.002 0.000 2.418 271 K HA 0.223 4.543 4.320 -0.000 0.000 0.195 271 K C 1.860 178.473 176.600 0.021 0.000 1.035 271 K CA 0.845 57.140 56.287 0.013 0.000 1.003 271 K CB 0.021 32.529 32.500 0.014 0.000 0.793 271 K HN 0.343 nan 8.250 nan 0.000 0.494 272 I N 1.618 122.195 120.570 0.013 0.000 2.480 272 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 272 I C 1.631 177.751 176.117 0.006 0.000 1.124 272 I CA 1.116 62.424 61.300 0.014 0.000 1.444 272 I CB 0.008 38.012 38.000 0.006 0.000 1.098 272 I HN 0.157 nan 8.210 nan 0.000 0.428 273 D N 1.045 121.445 120.400 0.000 0.000 2.323 273 D HA -0.099 4.541 4.640 -0.000 0.000 0.209 273 D C 1.386 177.685 176.300 -0.002 0.000 0.973 273 D CA 1.028 55.026 54.000 -0.005 0.000 0.874 273 D CB 0.096 40.892 40.800 -0.008 0.000 0.930 273 D HN 0.355 nan 8.370 nan 0.000 0.521 274 D N -0.351 120.052 120.400 0.006 0.000 2.504 274 D HA 0.180 4.820 4.640 -0.000 0.000 0.243 274 D C 1.258 177.570 176.300 0.020 0.000 1.203 274 D CA 0.174 54.181 54.000 0.011 0.000 0.847 274 D CB -0.120 nan 40.800 nan 0.000 0.973 274 D HN 0.116 nan 8.370 nan 0.000 0.490 275 V N -0.519 119.401 119.914 0.010 0.000 3.371 275 V HA 0.084 4.204 4.120 -0.000 0.000 0.246 275 V C 2.357 178.433 176.094 -0.030 0.000 1.303 275 V CA 1.009 63.310 62.300 0.001 0.000 1.156 275 V CB 0.765 32.585 31.823 -0.005 0.000 0.929 275 V HN 0.565 nan 8.190 nan 0.000 0.459 276 R N 1.252 121.736 120.500 -0.026 0.000 2.175 276 R HA 0.321 4.661 4.340 -0.000 0.000 0.202 276 R C 1.805 178.093 176.300 -0.020 0.000 1.018 276 R CA 1.386 57.468 56.100 -0.031 0.000 1.029 276 R CB -0.541 29.741 30.300 -0.031 0.000 0.959 276 R HN 0.265 nan 8.270 nan 0.000 0.480 277 V N 0.740 120.647 119.914 -0.012 0.000 2.788 277 V HA 0.039 4.159 4.120 -0.000 0.000 0.251 277 V C 1.835 177.927 176.094 -0.004 0.000 1.068 277 V CA 2.092 64.387 62.300 -0.008 0.000 1.090 277 V CB -1.261 30.559 31.823 -0.006 0.000 0.710 277 V HN 0.646 nan 8.190 nan 0.000 0.467 278 N N -0.579 118.120 118.700 -0.001 0.000 2.203 278 N HA 0.091 4.831 4.740 -0.000 0.000 0.207 278 N C 0.687 176.200 175.510 0.005 0.000 1.130 278 N CA 0.338 53.392 53.050 0.006 0.000 0.861 278 N CB -0.442 38.055 38.487 0.016 0.000 1.005 278 N HN 0.735 nan 8.380 nan 0.000 0.507 279 N N -0.153 118.543 118.700 -0.008 0.000 2.620 279 N HA -0.201 4.539 4.740 -0.000 0.000 0.293 279 N C 0.819 176.319 175.510 -0.016 0.000 1.178 279 N CA 0.883 53.922 53.050 -0.019 0.000 0.750 279 N CB -0.051 38.426 38.487 -0.016 0.000 0.949 279 N HN 0.658 nan 8.380 nan 0.000 0.555 280 K N -0.130 120.247 120.400 -0.037 0.000 2.266 280 K HA 0.165 4.485 4.320 -0.000 0.000 0.209 280 K C 0.926 177.432 176.600 -0.156 0.000 1.065 280 K CA 0.154 56.426 56.287 -0.025 0.000 0.946 280 K CB 0.188 32.739 32.500 0.086 0.000 1.069 280 K HN 0.227 nan 8.250 nan 0.000 0.472 286 E N -0.273 119.915 120.200 -0.020 0.000 2.343 286 E HA 0.528 4.878 4.350 -0.000 0.000 0.288 286 E C -1.996 174.595 176.600 -0.015 0.000 0.907 286 E CA 0.308 56.699 56.400 -0.016 0.000 0.792 286 E CB 1.619 31.310 29.700 -0.015 0.000 1.275 286 E HN 1.283 nan 8.360 nan 0.000 0.402 287 V N 4.849 124.754 119.914 -0.015 0.000 2.349 287 V HA 0.542 4.662 4.120 -0.000 0.000 0.284 287 V C 0.058 176.144 176.094 -0.015 0.000 1.014 287 V CA -0.765 61.526 62.300 -0.014 0.000 0.826 287 V CB 1.028 32.843 31.823 -0.013 0.000 1.009 287 V HN 0.468 nan 8.190 nan 0.000 0.431 288 R N 2.569 123.060 120.500 -0.015 0.000 2.338 288 R HA 0.572 4.912 4.340 -0.000 0.000 0.317 288 R C -1.328 174.961 176.300 -0.017 0.000 0.968 288 R CA -0.577 55.514 56.100 -0.015 0.000 0.849 288 R CB 2.203 32.495 30.300 -0.014 0.000 1.128 288 R HN 0.586 nan 8.270 nan 0.000 0.448 289 D N 2.307 122.695 120.400 -0.020 0.000 2.374 289 D HA 0.007 4.647 4.640 -0.000 0.000 0.240 289 D C -0.443 175.844 176.300 -0.023 0.000 1.229 289 D CA 0.096 54.082 54.000 -0.024 0.000 0.895 289 D CB 0.810 41.593 40.800 -0.029 0.000 1.046 289 D HN 0.676 nan 8.370 nan 0.000 0.498 290 E N 2.334 122.522 120.200 -0.021 0.000 2.939 290 E HA 0.089 4.439 4.350 -0.000 0.000 0.215 290 E C -0.573 176.014 176.600 -0.022 0.000 1.025 290 E CA -0.195 56.194 56.400 -0.019 0.000 1.259 290 E CB 0.226 29.917 29.700 -0.015 0.000 1.228 290 E HN 0.187 nan 8.360 nan 0.000 0.443 291 S N 0.554 116.236 115.700 -0.029 0.000 3.700 291 S HA 0.303 4.773 4.470 -0.000 0.000 0.192 291 S C -0.226 174.350 174.600 -0.039 0.000 1.430 291 S CA 0.342 58.521 58.200 -0.035 0.000 0.999 291 S CB -0.309 62.863 63.200 -0.045 0.000 1.411 291 S HN 0.478 nan 8.310 nan 0.000 0.491 292 D N 1.269 121.651 120.400 -0.029 0.000 2.697 292 D HA 0.515 5.155 4.640 -0.000 0.000 0.214 292 D C 0.246 176.535 176.300 -0.019 0.000 1.252 292 D CA -0.755 53.229 54.000 -0.027 0.000 1.090 292 D CB -0.176 40.611 40.800 -0.022 0.000 1.203 292 D HN 0.360 nan 8.370 nan 0.000 0.626 293 R N -0.052 120.442 120.500 -0.011 0.000 3.363 293 R HA -0.057 4.283 4.340 -0.000 0.000 0.239 293 R C -0.197 176.103 176.300 -0.000 0.000 0.966 293 R CA 1.012 57.110 56.100 -0.003 0.000 0.651 293 R CB -2.430 27.869 30.300 -0.001 0.000 1.041 293 R HN 0.828 nan 8.270 nan 0.000 0.478 294 D N -1.682 118.715 120.400 -0.004 0.000 4.201 294 D HA 0.022 4.662 4.640 -0.000 0.000 0.238 294 D C 0.046 176.345 176.300 -0.002 0.000 1.070 294 D CA 2.095 56.095 54.000 0.000 0.000 1.208 294 D CB -0.849 39.960 40.800 0.015 0.000 0.825 294 D HN 0.969 nan 8.370 nan 0.000 0.404 295 G N 2.303 111.095 108.800 -0.012 0.000 2.088 295 G HA2 0.325 4.285 3.960 -0.000 0.000 0.222 295 G HA3 0.325 4.285 3.960 -0.000 0.000 0.222 295 G C -0.940 173.947 174.900 -0.022 0.000 1.690 295 G CA -0.699 44.395 45.100 -0.010 0.000 0.923 295 G HN 0.636 nan 8.290 nan 0.000 0.730 296 L N 2.370 123.579 121.223 -0.024 0.000 2.433 296 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 296 L C 0.825 177.682 176.870 -0.022 0.000 1.120 296 L CA -0.327 54.493 54.840 -0.033 0.000 0.879 296 L CB 0.078 42.117 42.059 -0.033 0.000 1.232 296 L HN 0.525 nan 8.230 nan 0.000 0.454 297 R N 6.015 126.500 120.500 -0.025 0.000 2.443 297 R HA 0.357 4.697 4.340 -0.000 0.000 0.287 297 R C -1.187 175.101 176.300 -0.021 0.000 1.425 297 R CA -0.601 55.488 56.100 -0.018 0.000 1.300 297 R CB 0.347 30.638 30.300 -0.015 0.000 1.129 297 R HN 0.499 nan 8.270 nan 0.000 0.577 298 I N 3.693 124.251 120.570 -0.019 0.000 2.256 298 I HA 0.231 4.401 4.170 -0.000 0.000 0.294 298 I C 0.510 176.619 176.117 -0.013 0.000 1.127 298 I CA -0.511 60.777 61.300 -0.019 0.000 1.247 298 I CB 0.520 38.508 38.000 -0.020 0.000 1.460 298 I HN 0.522 nan 8.210 nan 0.000 0.511 299 A N 7.122 129.934 122.820 -0.014 0.000 2.475 299 A HA 0.373 4.693 4.320 -0.000 0.000 0.293 299 A C 1.144 178.721 177.584 -0.011 0.000 1.252 299 A CA -0.159 51.871 52.037 -0.011 0.000 0.920 299 A CB 0.125 19.118 19.000 -0.011 0.000 1.125 299 A HN 0.552 nan 8.150 nan 0.000 0.528 300 I N 2.575 123.140 120.570 -0.008 0.000 3.284 300 I HA 0.096 4.266 4.170 -0.000 0.000 0.231 300 I C 1.791 177.902 176.117 -0.010 0.000 1.041 300 I CA 1.180 62.475 61.300 -0.008 0.000 1.478 300 I CB -1.659 36.338 38.000 -0.004 0.000 1.340 300 I HN 0.656 nan 8.210 nan 0.000 0.449 301 E N 2.001 122.196 120.200 -0.009 0.000 1.833 301 E HA 0.207 4.557 4.350 -0.000 0.000 0.258 301 E C 0.721 177.315 176.600 -0.010 0.000 1.257 301 E CA 0.219 56.613 56.400 -0.011 0.000 1.003 301 E CB -0.859 nan 29.700 nan 0.000 1.068 301 E HN 0.489 nan 8.360 nan 0.000 0.422 302 L N 0.100 121.316 121.223 -0.012 0.000 2.878 302 L HA 0.375 4.715 4.340 -0.000 0.000 0.253 302 L C 1.236 178.099 176.870 -0.012 0.000 1.135 302 L CA 0.694 55.528 54.840 -0.011 0.000 0.943 302 L CB 0.820 42.872 42.059 -0.011 0.000 1.307 302 L HN 0.426 nan 8.230 nan 0.000 0.545 303 K N 1.214 121.606 120.400 -0.014 0.000 2.221 303 K HA 0.657 4.977 4.320 -0.000 0.000 0.258 303 K C -0.418 176.172 176.600 -0.016 0.000 0.944 303 K CA -0.668 55.610 56.287 -0.015 0.000 0.823 303 K CB 0.982 33.472 32.500 -0.017 0.000 1.113 303 K HN 0.016 nan 8.250 nan 0.000 0.431 304 K N 2.063 122.454 120.400 -0.015 0.000 7.525 304 K HA -0.110 4.210 4.320 -0.000 0.000 0.614 304 K C -0.535 176.056 176.600 -0.014 0.000 2.593 304 K CA 1.086 57.364 56.287 -0.015 0.000 1.986 304 K CB -0.856 31.634 32.500 -0.017 0.000 1.989 304 K HN 1.221 nan 8.250 nan 0.000 0.290 305 D N 1.527 121.919 120.400 -0.012 0.000 2.518 305 D HA 0.104 4.744 4.640 -0.000 0.000 0.270 305 D C 1.207 177.500 176.300 -0.012 0.000 1.338 305 D CA 0.810 54.804 54.000 -0.011 0.000 0.983 305 D CB 0.181 40.975 40.800 -0.009 0.000 1.126 305 D HN 0.720 nan 8.370 nan 0.000 0.543 306 A N 4.156 126.970 122.820 -0.011 0.000 1.346 306 A HA -0.415 3.905 4.320 -0.000 0.000 0.342 306 A C 0.946 178.521 177.584 -0.015 0.000 1.689 306 A CA 1.296 53.326 52.037 -0.011 0.000 1.090 306 A CB -1.896 17.099 19.000 -0.009 0.000 1.472 306 A HN 0.827 nan 8.150 nan 0.000 0.721 307 N N 0.725 119.415 118.700 -0.017 0.000 2.620 307 N HA -0.159 4.581 4.740 -0.000 0.000 0.293 307 N C 0.329 175.822 175.510 -0.029 0.000 1.178 307 N CA 2.714 55.749 53.050 -0.024 0.000 0.750 307 N CB -1.294 37.175 38.487 -0.029 0.000 0.949 307 N HN 2.368 nan 8.380 nan 0.000 0.555 308 T N -1.736 112.805 114.554 -0.022 0.000 3.429 308 T HA -0.246 4.104 4.350 -0.000 0.000 0.417 308 T C 0.866 175.558 174.700 -0.014 0.000 0.767 308 T CA 1.375 63.464 62.100 -0.019 0.000 2.141 308 T CB -1.288 67.561 68.868 -0.031 0.000 1.699 308 T HN 0.691 nan 8.240 nan 0.000 0.685 309 E N 0.484 120.679 120.200 -0.008 0.000 2.187 309 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 309 E C 1.211 177.813 176.600 0.003 0.000 1.004 309 E CA 1.376 57.774 56.400 -0.004 0.000 0.813 309 E CB -0.078 29.621 29.700 -0.002 0.000 0.736 309 E HN 0.893 nan 8.360 nan 0.000 0.468 310 L N 1.152 122.380 121.223 0.008 0.000 2.990 310 L HA 0.099 4.439 4.340 -0.000 0.000 0.231 310 L C 0.962 177.850 176.870 0.030 0.000 1.341 310 L CA -0.425 54.427 54.840 0.020 0.000 1.208 310 L CB 0.997 43.069 42.059 0.022 0.000 1.571 310 L HN 0.023 nan 8.230 nan 0.000 0.453 311 V N 0.465 120.389 119.914 0.018 0.000 3.510 311 V HA -0.068 4.052 4.120 -0.000 0.000 0.270 311 V C 1.819 177.954 176.094 0.069 0.000 1.201 311 V CA 1.024 63.334 62.300 0.016 0.000 1.166 311 V CB -0.024 31.778 31.823 -0.035 0.000 0.825 311 V HN 0.610 nan 8.190 nan 0.000 0.484 312 L N -0.013 121.247 121.223 0.062 0.000 2.376 312 L HA -0.019 4.321 4.340 -0.000 0.000 0.219 312 L C 1.927 178.850 176.870 0.088 0.000 1.133 312 L CA 1.240 56.121 54.840 0.068 0.000 0.816 312 L CB -0.626 41.458 42.059 0.043 0.000 0.933 312 L HN 0.359 nan 8.230 nan 0.000 0.449 313 N N -1.306 117.454 118.700 0.100 0.000 2.573 313 N HA -0.146 4.594 4.740 -0.000 0.000 0.187 313 N C 1.382 176.959 175.510 0.112 0.000 1.107 313 N CA 0.662 53.767 53.050 0.090 0.000 0.918 313 N CB -0.009 38.529 38.487 0.085 0.000 0.966 313 N HN 0.326 nan 8.380 nan 0.000 0.448 314 Y N 0.468 120.771 120.300 0.004 0.000 2.239 314 Y HA 0.266 4.816 4.550 -0.000 0.000 0.293 314 Y C 1.565 177.467 175.900 0.005 0.000 1.126 314 Y CA 0.237 58.339 58.100 0.004 0.000 1.128 314 Y CB -0.387 38.074 38.460 0.002 0.000 1.066 314 Y HN -0.034 nan 8.280 nan 0.000 0.516 320 D N 0.745 121.155 120.400 0.017 0.000 2.601 320 D HA -0.153 4.487 4.640 -0.000 0.000 0.180 320 D C 1.087 177.401 176.300 0.023 0.000 1.213 320 D CA 1.588 55.598 54.000 0.018 0.000 1.112 320 D CB -1.257 39.549 40.800 0.010 0.000 1.132 320 D HN 0.408 nan 8.370 nan 0.000 0.418 321 L N -0.376 120.863 121.223 0.026 0.000 2.131 321 L HA 0.082 4.422 4.340 -0.000 0.000 0.206 321 L C 1.269 178.162 176.870 0.039 0.000 1.087 321 L CA 1.339 56.197 54.840 0.029 0.000 0.767 321 L CB -0.085 41.992 42.059 0.030 0.000 0.917 321 L HN 0.122 nan 8.230 nan 0.000 0.441 322 Q N 0.258 120.082 119.800 0.040 0.000 2.401 322 Q HA 0.512 4.852 4.340 -0.000 0.000 0.260 322 Q C -1.241 174.789 176.000 0.049 0.000 1.034 322 Q CA -0.050 55.781 55.803 0.047 0.000 0.737 322 Q CB 1.322 30.083 28.738 0.039 0.000 1.227 322 Q HN 0.207 nan 8.270 nan 0.000 0.488 323 I N 2.506 123.116 120.570 0.067 0.000 3.145 323 I HA 0.455 4.625 4.170 -0.000 0.000 0.313 323 I C -1.182 175.000 176.117 0.109 0.000 1.122 323 I CA -1.279 60.063 61.300 0.071 0.000 0.987 323 I CB 2.565 40.600 38.000 0.059 0.000 1.236 323 I HN 0.652 nan 8.210 nan 0.000 0.453 324 N N 3.001 121.764 118.700 0.106 0.000 2.426 324 N HA 0.264 5.004 4.740 -0.000 0.000 0.275 324 N C -1.735 173.892 175.510 0.195 0.000 1.019 324 N CA -0.439 52.696 53.050 0.142 0.000 0.941 324 N CB 1.032 39.573 38.487 0.091 0.000 1.123 324 N HN 0.348 nan 8.380 nan 0.000 0.486 325 Y N 2.190 122.579 120.300 0.148 0.000 2.341 325 Y HA 0.312 4.862 4.550 -0.000 0.000 0.337 325 Y C -0.720 175.324 175.900 0.240 0.000 1.014 325 Y CA -0.702 57.500 58.100 0.171 0.000 1.111 325 Y CB 0.894 39.490 38.460 0.227 0.000 1.194 325 Y HN 0.488 nan 8.280 nan 0.000 0.462 326 N N 6.634 125.184 118.700 -0.250 0.000 2.372 326 N HA 0.282 5.022 4.740 -0.000 0.000 0.285 326 N C -1.283 174.159 175.510 -0.113 0.000 1.008 326 N CA -0.467 52.568 53.050 -0.025 0.000 0.880 326 N CB 1.215 39.680 38.487 -0.037 0.000 1.239 326 N HN 0.519 nan 8.380 nan 0.000 0.484 327 F N 1.154 121.055 119.950 -0.082 0.000 2.403 327 F HA 0.244 4.771 4.527 -0.000 0.000 0.320 327 F C 1.022 176.817 175.800 -0.008 0.000 1.176 327 F CA -0.331 57.683 58.000 0.024 0.000 1.206 327 F CB 0.677 39.739 39.000 0.103 0.000 1.235 327 F HN 0.398 nan 8.300 nan 0.000 0.565 328 N N 2.135 120.973 118.700 0.229 0.000 3.429 328 N HA 0.148 4.888 4.740 -0.000 0.000 0.221 328 N C -1.680 173.910 175.510 0.133 0.000 1.195 328 N CA -0.365 52.766 53.050 0.134 0.000 0.938 328 N CB 0.652 39.173 38.487 0.057 0.000 1.609 328 N HN 0.517 nan 8.380 nan 0.000 0.704 329 M N 3.144 122.833 119.600 0.147 0.000 2.036 329 M HA 0.471 4.951 4.480 -0.000 0.000 0.337 329 M C -0.771 175.582 176.300 0.089 0.000 1.012 329 M CA -0.855 54.525 55.300 0.133 0.000 0.962 329 M CB 1.309 34.018 32.600 0.181 0.000 1.423 329 M HN 0.074 nan 8.290 nan 0.000 0.405 330 V N 1.679 121.632 119.914 0.065 0.000 2.735 330 V HA 1.010 5.130 4.120 -0.000 0.000 0.310 330 V C -0.361 175.752 176.094 0.032 0.000 1.061 330 V CA -0.751 61.575 62.300 0.044 0.000 0.913 330 V CB 1.803 33.645 31.823 0.032 0.000 1.005 330 V HN 0.902 nan 8.190 nan 0.000 0.428 331 A N 3.012 125.846 122.820 0.023 0.000 2.610 331 A HA 0.886 5.206 4.320 -0.000 0.000 0.291 331 A C -1.636 175.951 177.584 0.004 0.000 1.086 331 A CA -0.595 51.449 52.037 0.011 0.000 0.677 331 A CB 1.293 20.299 19.000 0.010 0.000 1.278 331 A HN 0.645 nan 8.150 nan 0.000 0.414 332 I N 2.029 122.595 120.570 -0.006 0.000 2.337 332 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 332 I C -0.467 175.642 176.117 -0.013 0.000 1.046 332 I CA 0.430 61.724 61.300 -0.010 0.000 1.324 332 I CB 0.913 38.903 38.000 -0.016 0.000 1.409 332 I HN 0.452 nan 8.210 nan 0.000 0.494 333 D N 6.195 126.592 120.400 -0.005 0.000 2.492 333 D HA 0.317 4.957 4.640 -0.000 0.000 0.248 333 D C 0.553 176.852 176.300 -0.002 0.000 1.101 333 D CA -0.094 53.904 54.000 -0.004 0.000 0.840 333 D CB 0.877 41.680 40.800 0.006 0.000 1.209 333 D HN 0.598 nan 8.370 nan 0.000 0.524 334 N N 2.354 121.051 118.700 -0.005 0.000 2.887 334 N HA -0.415 4.325 4.740 -0.000 0.000 0.219 334 N C 0.954 176.464 175.510 0.001 0.000 0.855 334 N CA 1.795 54.845 53.050 0.000 0.000 1.164 334 N CB -0.833 37.657 38.487 0.006 0.000 0.969 334 N HN 0.564 nan 8.380 nan 0.000 0.610 335 F N -1.738 118.211 119.950 -0.000 0.000 1.161 335 F HA 0.004 4.531 4.527 -0.000 0.000 0.337 335 F C 0.789 176.592 175.800 0.004 0.000 0.813 335 F CA 0.661 58.662 58.000 0.002 0.000 2.636 335 F CB -1.164 nan 39.000 nan 0.000 3.559 335 F HN 0.196 nan 8.300 nan 0.000 0.210 336 T N 1.233 115.790 114.554 0.005 0.000 2.771 336 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 336 T C -2.848 171.856 174.700 0.007 0.000 0.954 336 T CA -1.563 60.542 62.100 0.007 0.000 1.045 336 T CB 1.193 70.066 68.868 0.009 0.000 0.917 336 T HN 0.266 nan 8.240 nan 0.000 0.484 337 P HA 0.187 nan 4.420 nan 0.000 0.264 337 P C -0.306 177.001 177.300 0.012 0.000 1.229 337 P CA -0.077 63.028 63.100 0.008 0.000 0.780 337 P CB 0.218 31.923 31.700 0.008 0.000 0.808 338 R N 3.182 123.691 120.500 0.014 0.000 2.460 338 R HA 0.306 4.646 4.340 -0.000 0.000 0.303 338 R C -0.201 176.115 176.300 0.026 0.000 0.968 338 R CA -0.899 55.213 56.100 0.019 0.000 0.889 338 R CB 0.895 31.206 30.300 0.018 0.000 1.123 338 R HN 0.249 nan 8.270 nan 0.000 0.455 339 Q N 2.576 122.394 119.800 0.030 0.000 2.311 339 Q HA 0.192 4.532 4.340 -0.000 0.000 0.272 339 Q C -1.453 174.574 176.000 0.045 0.000 1.012 339 Q CA 0.190 56.017 55.803 0.040 0.000 0.891 339 Q CB 1.278 30.039 28.738 0.038 0.000 1.201 339 Q HN 0.397 nan 8.270 nan 0.000 0.391 340 V N 4.723 124.672 119.914 0.058 0.000 2.604 340 V HA 0.794 4.914 4.120 -0.000 0.000 0.305 340 V C 0.409 176.554 176.094 0.086 0.000 1.043 340 V CA 0.219 62.556 62.300 0.062 0.000 0.888 340 V CB 1.740 33.595 31.823 0.053 0.000 0.995 340 V HN 0.974 nan 8.190 nan 0.000 0.429 341 G N 3.414 112.259 108.800 0.076 0.000 3.411 341 G HA2 0.248 4.208 3.960 -0.000 0.000 0.186 341 G HA3 0.248 4.208 3.960 -0.000 0.000 0.186 341 G C 0.647 175.594 174.900 0.078 0.000 1.766 341 G CA 0.639 45.798 45.100 0.098 0.000 0.971 341 G HN 0.652 nan 8.290 nan 0.000 0.590 342 I N -1.449 119.126 120.570 0.008 0.000 4.033 342 I HA 0.124 4.294 4.170 -0.000 0.000 0.296 342 I C 2.384 178.446 176.117 -0.092 0.000 1.210 342 I CA 0.244 61.468 61.300 -0.127 0.000 1.341 342 I CB 0.474 38.229 38.000 -0.409 0.000 1.369 342 I HN 0.118 nan 8.210 nan 0.000 0.453 343 V N 3.625 123.514 119.914 -0.042 0.000 2.358 343 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 343 V C -0.667 175.434 176.094 0.010 0.000 1.047 343 V CA 1.878 64.172 62.300 -0.010 0.000 1.035 343 V CB -2.213 29.617 31.823 0.011 0.000 0.658 343 V HN 0.382 nan 8.190 nan 0.000 0.452 344 P HA -0.095 nan 4.420 nan 0.000 0.223 344 P C 1.722 179.042 177.300 0.034 0.000 1.151 344 P CA 1.343 64.460 63.100 0.029 0.000 0.787 344 P CB 0.075 31.793 31.700 0.030 0.000 0.788 345 I N -0.304 120.280 120.570 0.022 0.000 2.193 345 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 345 I C 2.499 178.653 176.117 0.063 0.000 1.084 345 I CA 1.253 62.569 61.300 0.027 0.000 1.365 345 I CB -0.768 37.225 38.000 -0.011 0.000 1.064 345 I HN -0.172 nan 8.210 nan 0.000 0.410 346 L N 0.036 121.285 121.223 0.043 0.000 2.362 346 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 346 L C 2.464 179.406 176.870 0.121 0.000 1.134 346 L CA 0.657 55.553 54.840 0.093 0.000 0.807 346 L CB -0.534 41.546 42.059 0.035 0.000 0.927 346 L HN 0.168 nan 8.230 nan 0.000 0.447 347 S N -0.868 114.882 115.700 0.083 0.000 2.395 347 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 347 S C 2.198 176.850 174.600 0.085 0.000 1.027 347 S CA 1.129 59.374 58.200 0.075 0.000 0.965 347 S CB 0.087 63.319 63.200 0.052 0.000 0.812 347 S HN 0.348 nan 8.310 nan 0.000 0.482 348 S N 0.507 116.261 115.700 0.090 0.000 2.395 348 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 348 S C 1.591 176.262 174.600 0.120 0.000 1.027 348 S CA 0.563 58.813 58.200 0.084 0.000 0.965 348 S CB -0.356 62.882 63.200 0.063 0.000 0.812 348 S HN 0.621 nan 8.310 nan 0.000 0.482 349 Y N 3.334 123.658 120.300 0.040 0.000 2.163 349 Y HA -0.065 4.485 4.550 -0.000 0.000 0.288 349 Y C 1.967 177.931 175.900 0.107 0.000 1.136 349 Y CA 1.440 59.579 58.100 0.065 0.000 1.147 349 Y CB -0.457 38.023 38.460 0.032 0.000 0.987 349 Y HN 0.323 nan 8.280 nan 0.000 0.509 350 I N -1.370 119.210 120.570 0.018 0.000 2.676 350 I HA 0.004 4.174 4.170 -0.000 0.000 0.259 350 I C 2.210 178.323 176.117 -0.008 0.000 1.194 350 I CA 1.391 62.677 61.300 -0.024 0.000 1.473 350 I CB -0.847 37.226 38.000 0.121 0.000 1.096 350 I HN 0.168 nan 8.210 nan 0.000 0.443 351 A N 0.738 123.572 122.820 0.024 0.000 2.014 351 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 351 A C 2.420 180.008 177.584 0.007 0.000 1.163 351 A CA 1.492 53.543 52.037 0.024 0.000 0.652 351 A CB -1.142 17.884 19.000 0.044 0.000 0.808 351 A HN 0.709 nan 8.150 nan 0.000 0.449 352 H N -0.750 118.244 119.070 -0.126 0.000 2.355 352 H HA 0.062 4.618 4.556 -0.000 0.000 0.303 352 H C 2.084 177.299 175.328 -0.188 0.000 1.061 352 H CA 0.705 56.664 56.048 -0.147 0.000 1.368 352 H CB 0.001 29.666 29.762 -0.161 0.000 1.412 352 H HN 0.292 nan 8.280 nan 0.000 0.523 353 R N 0.878 121.155 120.500 -0.372 0.000 2.127 353 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 353 R C 2.601 178.759 176.300 -0.237 0.000 1.134 353 R CA 1.514 57.387 56.100 -0.378 0.000 0.975 353 R CB -0.257 29.820 30.300 -0.371 0.000 0.865 353 R HN 0.567 nan 8.270 nan 0.000 0.447 354 R N 0.342 120.740 120.500 -0.170 0.000 2.090 354 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 354 R C 1.745 177.954 176.300 -0.151 0.000 1.110 354 R CA 1.274 57.285 56.100 -0.148 0.000 0.973 354 R CB -0.307 29.903 30.300 -0.151 0.000 0.869 354 R HN -0.047 nan 8.270 nan 0.000 0.440 355 E N 0.752 120.855 120.200 -0.161 0.000 2.150 355 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 355 E C 1.875 178.370 176.600 -0.176 0.000 0.985 355 E CA 1.078 57.395 56.400 -0.139 0.000 0.814 355 E CB 0.056 29.698 29.700 -0.097 0.000 0.752 355 E HN 0.226 nan 8.360 nan 0.000 0.466 356 V N 0.397 120.144 119.914 -0.278 0.000 2.244 356 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 356 V C 2.162 178.166 176.094 -0.150 0.000 1.042 356 V CA 1.739 63.885 62.300 -0.256 0.000 1.006 356 V CB -0.411 31.205 31.823 -0.346 0.000 0.641 356 V HN 0.270 nan 8.190 nan 0.000 0.446 357 I N -0.510 119.978 120.570 -0.136 0.000 2.700 357 I HA -0.194 3.976 4.170 -0.000 0.000 0.261 357 I C 2.169 178.245 176.117 -0.069 0.000 1.219 357 I CA 0.797 62.045 61.300 -0.085 0.000 1.463 357 I CB -0.311 37.645 38.000 -0.072 0.000 1.092 357 I HN 0.255 nan 8.210 nan 0.000 0.452 358 L N 0.761 121.935 121.223 -0.081 0.000 2.034 358 L HA -0.019 4.321 4.340 -0.000 0.000 0.203 358 L C 2.556 179.406 176.870 -0.032 0.000 1.074 358 L CA 2.099 56.903 54.840 -0.061 0.000 0.748 358 L CB -1.062 40.954 42.059 -0.071 0.000 0.905 358 L HN 0.180 nan 8.230 nan 0.000 0.439 359 A N -1.316 121.484 122.820 -0.034 0.000 2.167 359 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 359 A C 2.412 180.012 177.584 0.026 0.000 1.151 359 A CA 0.688 52.726 52.037 0.000 0.000 0.735 359 A CB -0.483 18.509 19.000 -0.013 0.000 0.802 359 A HN 0.333 nan 8.150 nan 0.000 0.467 360 R N -0.110 120.384 120.500 -0.010 0.000 2.075 360 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 360 R C 1.813 178.154 176.300 0.069 0.000 1.114 360 R CA 1.695 57.794 56.100 -0.001 0.000 0.972 360 R CB -0.190 30.087 30.300 -0.037 0.000 0.869 360 R HN 0.443 nan 8.270 nan 0.000 0.437 361 S N 0.391 116.113 115.700 0.036 0.000 2.406 361 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 361 S C 1.828 176.457 174.600 0.047 0.000 1.020 361 S CA 0.655 58.877 58.200 0.035 0.000 0.965 361 S CB -0.106 63.096 63.200 0.004 0.000 0.798 361 S HN 0.346 nan 8.310 nan 0.000 0.488 362 R N -0.336 120.196 120.500 0.053 0.000 2.115 362 R HA 0.049 4.389 4.340 -0.000 0.000 0.226 362 R C 1.974 178.315 176.300 0.068 0.000 1.100 362 R CA 0.941 57.066 56.100 0.043 0.000 0.980 362 R CB -0.228 30.094 30.300 0.036 0.000 0.875 362 R HN 0.414 nan 8.270 nan 0.000 0.445 363 F N 1.483 121.413 119.950 -0.034 0.000 2.098 363 F HA -0.159 4.368 4.527 -0.000 0.000 0.294 363 F C 1.726 177.511 175.800 -0.026 0.000 1.107 363 F CA 1.608 59.589 58.000 -0.032 0.000 1.234 363 F CB -0.081 38.898 39.000 -0.036 0.000 1.002 363 F HN -0.065 nan 8.300 nan 0.000 0.472 364 D N 0.207 120.737 120.400 0.217 0.000 2.182 364 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 364 D C 2.133 178.440 176.300 0.011 0.000 0.986 364 D CA 1.079 55.146 54.000 0.112 0.000 0.847 364 D CB -0.215 40.647 40.800 0.103 0.000 0.942 364 D HN 0.275 nan 8.370 nan 0.000 0.467 365 K N 0.373 120.770 120.400 -0.004 0.000 2.062 365 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 365 K C 1.878 178.438 176.600 -0.066 0.000 1.051 365 K CA 0.743 57.014 56.287 -0.028 0.000 0.941 365 K CB 0.177 32.664 32.500 -0.021 0.000 0.719 365 K HN -0.061 nan 8.250 nan 0.000 0.440 366 E N 0.989 121.122 120.200 -0.110 0.000 2.204 366 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 366 E C 1.820 178.312 176.600 -0.181 0.000 0.990 366 E CA 0.991 57.296 56.400 -0.159 0.000 0.821 366 E CB 0.159 29.729 29.700 -0.217 0.000 0.750 366 E HN 0.266 nan 8.360 nan 0.000 0.477 367 K N 0.191 120.469 120.400 -0.203 0.000 2.031 367 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 367 K C 2.040 178.594 176.600 -0.077 0.000 1.049 367 K CA 1.086 57.275 56.287 -0.162 0.000 0.939 367 K CB -0.074 32.345 32.500 -0.135 0.000 0.717 367 K HN 0.018 nan 8.250 nan 0.000 0.438 368 A N 1.280 124.069 122.820 -0.052 0.000 1.969 368 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 368 A C 1.788 179.360 177.584 -0.019 0.000 1.169 368 A CA 1.397 53.420 52.037 -0.024 0.000 0.635 368 A CB -0.355 18.637 19.000 -0.014 0.000 0.810 368 A HN 0.469 nan 8.150 nan 0.000 0.445 369 E N -0.356 119.823 120.200 -0.035 0.000 2.072 369 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 369 E C 2.212 178.806 176.600 -0.010 0.000 0.985 369 E CA 1.475 57.855 56.400 -0.033 0.000 0.801 369 E CB -0.073 29.591 29.700 -0.061 0.000 0.750 369 E HN 0.416 nan 8.360 nan 0.000 0.452 370 K N 0.277 120.666 120.400 -0.018 0.000 2.155 370 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 370 K C 2.035 178.673 176.600 0.063 0.000 1.052 370 K CA 0.519 56.824 56.287 0.029 0.000 0.948 370 K CB -0.160 32.330 32.500 -0.016 0.000 0.728 370 K HN 0.102 nan 8.250 nan 0.000 0.448 371 R N 0.244 120.757 120.500 0.022 0.000 2.062 371 R HA 0.063 4.403 4.340 -0.000 0.000 0.229 371 R C 2.627 178.945 176.300 0.030 0.000 1.128 371 R CA 1.668 57.777 56.100 0.015 0.000 0.960 371 R CB -1.134 29.167 30.300 0.001 0.000 0.855 371 R HN 0.397 nan 8.270 nan 0.000 0.432 372 L N -0.038 121.209 121.223 0.040 0.000 2.131 372 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 372 L C 2.411 179.337 176.870 0.092 0.000 1.092 372 L CA 2.602 57.471 54.840 0.048 0.000 0.759 372 L CB -1.639 40.441 42.059 0.036 0.000 0.903 372 L HN 0.298 nan 8.230 nan 0.000 0.435 373 H N -0.471 118.593 119.070 -0.009 0.000 2.387 373 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 373 H C 1.920 177.252 175.328 0.007 0.000 1.090 373 H CA 2.301 58.349 56.048 -0.000 0.000 1.332 373 H CB -0.030 29.727 29.762 -0.007 0.000 1.386 373 H HN 0.606 nan 8.280 nan 0.000 0.516 374 I N -1.091 119.461 120.570 -0.031 0.000 2.585 374 I HA -0.138 4.032 4.170 -0.000 0.000 0.254 374 I C 2.215 178.294 176.117 -0.064 0.000 1.129 374 I CA 0.494 61.732 61.300 -0.103 0.000 1.455 374 I CB 0.070 38.024 38.000 -0.076 0.000 1.111 374 I HN 0.070 nan 8.210 nan 0.000 0.433 375 V N 0.816 120.716 119.914 -0.023 0.000 2.427 375 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 375 V C 2.322 178.413 176.094 -0.006 0.000 1.051 375 V CA 1.743 64.033 62.300 -0.017 0.000 1.048 375 V CB -0.639 31.182 31.823 -0.003 0.000 0.666 375 V HN 0.411 nan 8.190 nan 0.000 0.456 376 E N 0.524 120.731 120.200 0.013 0.000 2.051 376 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 376 E C 1.720 178.340 176.600 0.034 0.000 0.991 376 E CA 1.143 57.560 56.400 0.030 0.000 0.799 376 E CB -0.318 29.414 29.700 0.054 0.000 0.748 376 E HN 0.600 nan 8.360 nan 0.000 0.449 377 G N 0.427 109.240 108.800 0.022 0.000 3.343 377 G HA2 0.293 4.253 3.960 -0.000 0.000 0.264 377 G HA3 0.293 4.253 3.960 -0.000 0.000 0.264 377 G C 0.217 175.088 174.900 -0.048 0.000 0.884 377 G CA -0.065 45.067 45.100 0.054 0.000 1.916 377 G HN 0.021 nan 8.290 nan 0.000 0.618 378 L N 0.693 121.899 121.223 -0.030 0.000 2.726 378 L HA 0.272 4.612 4.340 -0.000 0.000 0.287 378 L C 1.914 178.764 176.870 -0.033 0.000 1.047 378 L CA 0.378 55.178 54.840 -0.066 0.000 1.304 378 L CB -0.190 41.829 42.059 -0.067 0.000 2.440 378 L HN 0.212 nan 8.230 nan 0.000 0.569 379 I N -0.345 120.222 120.570 -0.005 0.000 2.353 379 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 379 I C 2.564 178.694 176.117 0.022 0.000 1.119 379 I CA 0.758 62.061 61.300 0.005 0.000 1.417 379 I CB -1.429 36.577 38.000 0.011 0.000 1.078 379 I HN 0.100 nan 8.210 nan 0.000 0.421 380 R N 0.750 121.279 120.500 0.050 0.000 2.092 380 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 380 R C 2.505 178.863 176.300 0.096 0.000 1.119 380 R CA 1.195 57.348 56.100 0.089 0.000 0.970 380 R CB -1.741 28.653 30.300 0.156 0.000 0.864 380 R HN 0.572 nan 8.270 nan 0.000 0.440 381 V N -0.019 119.926 119.914 0.051 0.000 2.591 381 V HA 0.122 4.242 4.120 -0.000 0.000 0.249 381 V C 2.189 178.273 176.094 -0.017 0.000 1.053 381 V CA 1.862 64.156 62.300 -0.009 0.000 1.068 381 V CB -0.425 31.308 31.823 -0.150 0.000 0.689 381 V HN 0.315 nan 8.190 nan 0.000 0.462 382 I N 1.292 121.851 120.570 -0.018 0.000 2.676 382 I HA -0.170 4.000 4.170 -0.000 0.000 0.259 382 I C 2.638 178.754 176.117 -0.002 0.000 1.194 382 I CA 1.557 62.846 61.300 -0.018 0.000 1.473 382 I CB 0.010 37.996 38.000 -0.022 0.000 1.096 382 I HN 0.533 nan 8.210 nan 0.000 0.443 383 S N 1.157 116.863 115.700 0.011 0.000 2.470 383 S HA 0.006 4.476 4.470 -0.000 0.000 0.225 383 S C 1.601 176.213 174.600 0.019 0.000 1.006 383 S CA 0.178 58.387 58.200 0.015 0.000 0.934 383 S CB -0.428 62.784 63.200 0.019 0.000 0.778 383 S HN 0.628 nan 8.310 nan 0.000 0.517 384 I N -1.910 118.677 120.570 0.028 0.000 3.914 384 I HA 0.383 4.553 4.170 -0.000 0.000 0.333 384 I C 1.452 177.581 176.117 0.021 0.000 1.449 384 I CA -0.452 60.867 61.300 0.032 0.000 1.135 384 I CB 0.016 38.051 38.000 0.059 0.000 1.073 384 I HN 0.035 nan 8.210 nan 0.000 0.401 385 L N 1.719 122.946 121.223 0.007 0.000 2.051 385 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 385 L C 1.991 178.859 176.870 -0.003 0.000 1.076 385 L CA 2.244 57.081 54.840 -0.005 0.000 0.758 385 L CB -0.656 41.396 42.059 -0.011 0.000 0.890 385 L HN 0.507 nan 8.230 nan 0.000 0.433 386 D N -0.094 120.307 120.400 0.002 0.000 2.123 386 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 386 D C 2.025 178.327 176.300 0.004 0.000 0.992 386 D CA 1.731 55.732 54.000 0.002 0.000 0.833 386 D CB 0.107 40.909 40.800 0.003 0.000 0.954 386 D HN 0.575 nan 8.370 nan 0.000 0.455 387 E N 0.749 120.955 120.200 0.009 0.000 2.358 387 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 387 E C 2.105 178.713 176.600 0.014 0.000 1.010 387 E CA 0.202 56.610 56.400 0.013 0.000 0.856 387 E CB -0.626 29.085 29.700 0.020 0.000 0.795 387 E HN 0.097 nan 8.360 nan 0.000 0.504 388 V N 0.577 120.497 119.914 0.009 0.000 2.535 388 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 388 V C 2.340 178.428 176.094 -0.010 0.000 1.045 388 V CA 1.081 63.381 62.300 0.000 0.000 1.058 388 V CB -0.189 31.626 31.823 -0.015 0.000 0.689 388 V HN 0.570 nan 8.190 nan 0.000 0.461 389 I N 0.819 121.382 120.570 -0.011 0.000 2.179 389 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 389 I C 2.666 178.778 176.117 -0.008 0.000 1.088 389 I CA 2.098 63.390 61.300 -0.012 0.000 1.357 389 I CB -1.726 36.268 38.000 -0.010 0.000 1.051 389 I HN 0.327 nan 8.210 nan 0.000 0.409 390 A N 0.301 123.119 122.820 -0.003 0.000 2.014 390 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 390 A C 2.295 179.879 177.584 0.001 0.000 1.163 390 A CA 0.987 53.024 52.037 -0.001 0.000 0.652 390 A CB -0.641 18.360 19.000 0.002 0.000 0.808 390 A HN 0.369 nan 8.150 nan 0.000 0.449 391 L N -0.039 121.186 121.223 0.003 0.000 2.023 391 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 391 L C 2.205 179.076 176.870 0.001 0.000 1.073 391 L CA 1.676 56.520 54.840 0.006 0.000 0.745 391 L CB -0.427 41.641 42.059 0.015 0.000 0.900 391 L HN 0.403 nan 8.230 nan 0.000 0.435 392 I N -0.521 120.046 120.570 -0.005 0.000 2.179 392 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 392 I C 2.671 178.782 176.117 -0.010 0.000 1.088 392 I CA 1.536 62.829 61.300 -0.012 0.000 1.357 392 I CB -0.389 37.597 38.000 -0.023 0.000 1.051 392 I HN 0.275 nan 8.210 nan 0.000 0.409 393 R N 1.143 121.638 120.500 -0.008 0.000 2.193 393 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 393 R C 2.051 178.349 176.300 -0.004 0.000 1.110 393 R CA 1.307 57.403 56.100 -0.007 0.000 0.988 393 R CB -0.105 30.192 30.300 -0.006 0.000 0.871 393 R HN 0.399 nan 8.270 nan 0.000 0.458 394 A N -0.392 122.427 122.820 -0.002 0.000 2.132 394 A HA 0.169 4.489 4.320 -0.000 0.000 0.213 394 A C 0.807 178.391 177.584 -0.000 0.000 1.154 394 A CA 0.118 52.154 52.037 -0.001 0.000 0.753 394 A CB 0.212 19.213 19.000 0.001 0.000 0.826 394 A HN 0.258 nan 8.150 nan 0.000 0.469 395 S N -0.691 115.009 115.700 -0.001 0.000 2.641 395 S HA 0.267 4.737 4.470 -0.000 0.000 0.261 395 S C 1.031 175.630 174.600 -0.002 0.000 1.257 395 S CA -0.128 58.071 58.200 -0.001 0.000 0.983 395 S CB 1.062 64.261 63.200 -0.001 0.000 0.990 395 S HN 0.471 nan 8.310 nan 0.000 0.572 396 E N 0.813 121.012 120.200 -0.001 0.000 2.038 396 E HA 0.085 4.435 4.350 -0.000 0.000 0.190 396 E C 0.440 177.038 176.600 -0.003 0.000 0.967 396 E CA 0.933 57.332 56.400 -0.002 0.000 0.816 396 E CB 0.081 29.781 29.700 -0.001 0.000 0.784 396 E HN 0.745 nan 8.360 nan 0.000 0.456 397 N N -2.341 116.357 118.700 -0.004 0.000 3.201 397 N HA 0.164 4.904 4.740 -0.000 0.000 0.344 397 N C 0.308 175.814 175.510 -0.008 0.000 1.465 397 N CA -0.458 52.589 53.050 -0.005 0.000 0.731 397 N CB 0.622 39.107 38.487 -0.004 0.000 1.677 397 N HN -0.131 nan 8.380 nan 0.000 0.631 398 K N -0.995 119.399 120.400 -0.009 0.000 2.057 398 K HA 0.082 4.402 4.320 -0.000 0.000 0.206 398 K C 1.774 178.367 176.600 -0.012 0.000 1.050 398 K CA 1.443 57.722 56.287 -0.013 0.000 0.935 398 K CB -1.360 31.131 32.500 -0.014 0.000 0.715 398 K HN 0.601 nan 8.250 nan 0.000 0.439 399 A N -0.016 122.800 122.820 -0.007 0.000 2.067 399 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 399 A C 2.042 179.626 177.584 0.000 0.000 1.156 399 A CA 1.675 53.710 52.037 -0.003 0.000 0.683 399 A CB -0.747 18.253 19.000 -0.001 0.000 0.808 399 A HN 0.600 nan 8.150 nan 0.000 0.455 400 D N -0.922 119.478 120.400 -0.000 0.000 2.123 400 D HA 0.066 4.706 4.640 -0.000 0.000 0.200 400 D C 2.256 178.559 176.300 0.004 0.000 0.976 400 D CA 1.256 55.258 54.000 0.002 0.000 0.831 400 D CB -0.121 40.680 40.800 0.001 0.000 0.974 400 D HN 0.576 nan 8.370 nan 0.000 0.469 401 A N -0.385 122.434 122.820 -0.001 0.000 2.014 401 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 401 A C 2.079 179.663 177.584 0.000 0.000 1.163 401 A CA 1.305 53.341 52.037 -0.002 0.000 0.652 401 A CB -0.462 18.531 19.000 -0.012 0.000 0.808 401 A HN 0.327 nan 8.150 nan 0.000 0.449 402 K N -0.909 119.489 120.400 -0.003 0.000 2.365 402 K HA -0.080 4.240 4.320 -0.000 0.000 0.199 402 K C 1.528 178.142 176.600 0.024 0.000 1.045 402 K CA 1.284 57.570 56.287 -0.001 0.000 0.962 402 K CB 0.074 32.569 32.500 -0.009 0.000 0.759 402 K HN 0.434 nan 8.250 nan 0.000 0.469 403 E N -0.515 119.699 120.200 0.024 0.000 2.473 403 E HA 0.063 4.413 4.350 -0.000 0.000 0.204 403 E C 0.693 177.313 176.600 0.035 0.000 0.994 403 E CA 0.127 56.545 56.400 0.030 0.000 0.945 403 E CB 0.371 30.083 29.700 0.019 0.000 0.990 403 E HN 0.141 nan 8.360 nan 0.000 0.493 404 N N -0.176 118.544 118.700 0.034 0.000 2.467 404 N HA 0.047 4.787 4.740 -0.000 0.000 0.184 404 N C -0.304 175.239 175.510 0.056 0.000 1.106 404 N CA 0.289 53.359 53.050 0.034 0.000 0.892 404 N CB 0.171 38.673 38.487 0.024 0.000 0.969 404 N HN 0.185 nan 8.380 nan 0.000 0.454 405 L N 1.133 122.410 121.223 0.091 0.000 2.462 405 L HA 0.062 4.402 4.340 -0.000 0.000 0.283 405 L C 1.143 178.084 176.870 0.119 0.000 1.166 405 L CA -0.249 54.691 54.840 0.168 0.000 0.964 405 L CB 0.276 42.519 42.059 0.307 0.000 1.294 405 L HN -0.080 nan 8.230 nan 0.000 0.449 406 K N 0.918 121.352 120.400 0.056 0.000 2.262 406 K HA 0.061 4.381 4.320 -0.000 0.000 0.200 406 K C 0.855 177.413 176.600 -0.069 0.000 1.049 406 K CA 0.439 56.722 56.287 -0.007 0.000 0.979 406 K CB -0.324 32.174 32.500 -0.003 0.000 0.773 406 K HN 0.553 nan 8.250 nan 0.000 0.474 411 F N 0.719 120.656 119.950 -0.022 0.000 2.508 411 F HA 0.359 4.886 4.527 -0.000 0.000 0.325 411 F C 1.550 177.332 175.800 -0.030 0.000 1.090 411 F CA -0.641 57.335 58.000 -0.040 0.000 0.945 411 F CB 1.640 40.604 39.000 -0.059 0.000 1.156 411 F HN -0.125 nan 8.300 nan 0.000 0.463 412 T N -2.042 112.602 114.554 0.150 0.000 2.681 412 T HA 0.069 4.419 4.350 -0.000 0.000 0.333 412 T C 1.133 175.882 174.700 0.081 0.000 1.049 412 T CA -0.405 61.764 62.100 0.114 0.000 1.002 412 T CB 0.696 69.677 68.868 0.188 0.000 1.161 412 T HN 0.578 nan 8.240 nan 0.000 0.519 413 E N 1.066 121.310 120.200 0.074 0.000 2.001 413 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 413 E C 2.323 178.933 176.600 0.016 0.000 1.002 413 E CA 1.595 58.021 56.400 0.043 0.000 0.819 413 E CB -0.438 29.286 29.700 0.041 0.000 0.769 413 E HN 0.871 nan 8.360 nan 0.000 0.454 414 E N 0.839 121.055 120.200 0.027 0.000 2.331 414 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 414 E C 1.843 178.402 176.600 -0.068 0.000 1.008 414 E CA 0.886 57.286 56.400 -0.001 0.000 0.843 414 E CB -0.334 29.393 29.700 0.044 0.000 0.761 414 E HN 0.373 nan 8.360 nan 0.000 0.507 415 Q N 0.653 120.382 119.800 -0.118 0.000 2.008 415 Q HA 0.075 4.415 4.340 -0.000 0.000 0.196 415 Q C 2.329 178.229 176.000 -0.167 0.000 0.973 415 Q CA 1.329 57.018 55.803 -0.189 0.000 0.826 415 Q CB -0.181 28.438 28.738 -0.199 0.000 0.894 415 Q HN 0.409 nan 8.270 nan 0.000 0.439 416 A N 0.812 123.568 122.820 -0.108 0.000 2.076 416 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 416 A C 1.814 179.327 177.584 -0.118 0.000 1.160 416 A CA 1.715 53.672 52.037 -0.134 0.000 0.653 416 A CB -0.367 18.621 19.000 -0.018 0.000 0.801 416 A HN 0.313 nan 8.150 nan 0.000 0.455 417 E N 0.402 120.551 120.200 -0.085 0.000 2.005 417 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 417 E C 1.966 178.513 176.600 -0.089 0.000 0.987 417 E CA 1.514 57.873 56.400 -0.069 0.000 0.814 417 E CB -0.584 29.089 29.700 -0.044 0.000 0.772 417 E HN 0.387 nan 8.360 nan 0.000 0.453 418 A N 0.142 122.904 122.820 -0.097 0.000 2.225 418 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 418 A C 2.123 179.627 177.584 -0.134 0.000 1.164 418 A CA 0.988 52.963 52.037 -0.103 0.000 0.710 418 A CB -0.742 18.202 19.000 -0.094 0.000 0.780 418 A HN 0.381 nan 8.150 nan 0.000 0.473 419 I N -0.472 119.997 120.570 -0.168 0.000 2.296 419 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 419 I C 2.367 178.388 176.117 -0.160 0.000 1.087 419 I CA 1.302 62.479 61.300 -0.205 0.000 1.393 419 I CB -0.156 37.649 38.000 -0.326 0.000 1.093 419 I HN 0.269 nan 8.210 nan 0.000 0.421 420 V N -2.021 117.811 119.914 -0.136 0.000 2.871 420 V HA -0.052 4.068 4.120 -0.000 0.000 0.256 420 V C 1.562 177.607 176.094 -0.081 0.000 1.082 420 V CA 1.354 63.595 62.300 -0.099 0.000 1.105 420 V CB -1.489 30.287 31.823 -0.079 0.000 0.713 420 V HN 0.549 nan 8.190 nan 0.000 0.473 421 T N -0.708 113.797 114.554 -0.082 0.000 3.218 421 T HA 0.628 4.978 4.350 -0.000 0.000 0.236 421 T C -0.539 174.110 174.700 -0.085 0.000 1.005 421 T CA -0.292 61.767 62.100 -0.068 0.000 1.055 421 T CB 0.006 68.842 68.868 -0.053 0.000 1.136 421 T HN 0.248 nan 8.240 nan 0.000 0.577 422 L N 1.422 122.583 121.223 -0.102 0.000 2.354 422 L HA 0.515 4.855 4.340 -0.000 0.000 0.269 422 L C -0.405 176.378 176.870 -0.145 0.000 1.005 422 L CA -0.605 54.153 54.840 -0.136 0.000 0.819 422 L CB 2.246 44.214 42.059 -0.151 0.000 1.311 422 L HN 0.283 nan 8.230 nan 0.000 0.423 423 Q N 3.429 123.099 119.800 -0.218 0.000 2.340 423 Q HA 0.166 4.506 4.340 -0.000 0.000 0.249 423 Q C 0.530 176.396 176.000 -0.224 0.000 0.957 423 Q CA -0.548 55.121 55.803 -0.224 0.000 0.882 423 Q CB 1.243 29.755 28.738 -0.376 0.000 1.235 423 Q HN 0.582 nan 8.270 nan 0.000 0.439 424 L N 1.975 123.143 121.223 -0.092 0.000 2.362 424 L HA -0.166 4.174 4.340 -0.000 0.000 0.219 424 L C 1.996 178.866 176.870 -0.001 0.000 1.134 424 L CA 1.583 56.399 54.840 -0.041 0.000 0.807 424 L CB -1.028 41.036 42.059 0.007 0.000 0.927 424 L HN 0.734 nan 8.230 nan 0.000 0.447 425 Y N -1.332 118.959 120.300 -0.015 0.000 2.561 425 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 425 Y C 2.325 178.217 175.900 -0.013 0.000 1.141 425 Y CA 0.212 58.305 58.100 -0.012 0.000 1.303 425 Y CB -1.073 37.381 38.460 -0.010 0.000 1.015 425 Y HN -0.147 nan 8.280 nan 0.000 0.547 426 R N -0.150 120.149 120.500 -0.335 0.000 2.299 426 R HA 0.158 4.498 4.340 -0.000 0.000 0.197 426 R C 1.749 177.988 176.300 -0.101 0.000 0.971 426 R CA 0.837 56.781 56.100 -0.259 0.000 1.030 426 R CB -1.030 29.043 30.300 -0.377 0.000 0.932 426 R HN 0.430 nan 8.270 nan 0.000 0.477 427 L N 1.025 122.209 121.223 -0.066 0.000 2.611 427 L HA 0.240 4.580 4.340 -0.000 0.000 0.229 427 L C 1.204 178.073 176.870 -0.003 0.000 1.137 427 L CA 0.787 55.605 54.840 -0.035 0.000 0.901 427 L CB -0.905 41.132 42.059 -0.036 0.000 1.098 427 L HN 0.624 nan 8.230 nan 0.000 0.456 428 T N -4.683 109.884 114.554 0.022 0.000 2.922 428 T HA 0.198 4.548 4.350 -0.000 0.000 0.285 428 T C 1.165 175.881 174.700 0.028 0.000 1.005 428 T CA -0.157 61.964 62.100 0.035 0.000 1.061 428 T CB 0.714 69.619 68.868 0.063 0.000 1.007 428 T HN 0.220 nan 8.240 nan 0.000 0.502 429 N N 0.912 119.625 118.700 0.022 0.000 2.096 429 N HA -0.174 4.566 4.740 -0.000 0.000 0.195 429 N C 1.761 177.283 175.510 0.020 0.000 1.017 429 N CA 2.156 55.216 53.050 0.017 0.000 0.870 429 N CB -0.279 38.216 38.487 0.014 0.000 1.024 429 N HN 0.719 nan 8.380 nan 0.000 0.434 430 T N 0.015 114.586 114.554 0.028 0.000 2.809 430 T HA -0.050 4.300 4.350 -0.000 0.000 0.260 430 T C 0.776 175.499 174.700 0.038 0.000 1.039 430 T CA 0.879 62.997 62.100 0.030 0.000 1.141 430 T CB -0.092 68.795 68.868 0.032 0.000 0.869 430 T HN 0.211 nan 8.240 nan 0.000 0.437 431 D N 0.965 121.398 120.400 0.056 0.000 2.344 431 D HA 0.164 4.804 4.640 -0.000 0.000 0.242 431 D C 1.016 177.328 176.300 0.019 0.000 1.159 431 D CA 0.204 54.241 54.000 0.062 0.000 0.859 431 D CB 0.542 41.419 40.800 0.128 0.000 0.925 431 D HN 0.228 nan 8.370 nan 0.000 0.510 432 V N -0.226 119.696 119.914 0.014 0.000 3.251 432 V HA 0.008 4.128 4.120 -0.000 0.000 0.239 432 V C 2.228 178.325 176.094 0.004 0.000 1.332 432 V CA 0.610 62.910 62.300 0.001 0.000 1.224 432 V CB 0.669 32.491 31.823 -0.001 0.000 1.004 432 V HN 0.124 nan 8.190 nan 0.000 0.464 433 V N -0.738 119.182 119.914 0.010 0.000 2.591 433 V HA -0.026 4.094 4.120 -0.000 0.000 0.249 433 V C 2.249 178.349 176.094 0.011 0.000 1.053 433 V CA 2.736 65.042 62.300 0.010 0.000 1.068 433 V CB -0.003 31.826 31.823 0.011 0.000 0.689 433 V HN 0.239 nan 8.190 nan 0.000 0.462 434 V N -1.051 118.872 119.914 0.015 0.000 3.406 434 V HA 0.024 4.144 4.120 -0.000 0.000 0.263 434 V C 2.123 178.225 176.094 0.012 0.000 1.172 434 V CA 1.356 63.665 62.300 0.016 0.000 1.140 434 V CB 0.727 32.563 31.823 0.022 0.000 0.784 434 V HN 0.661 nan 8.190 nan 0.000 0.467 435 L N -0.254 120.973 121.223 0.007 0.000 2.179 435 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 435 L C 2.297 179.168 176.870 0.001 0.000 1.096 435 L CA 1.756 56.596 54.840 0.000 0.000 0.779 435 L CB -0.256 41.797 42.059 -0.010 0.000 0.922 435 L HN 0.335 nan 8.230 nan 0.000 0.443 436 Q N -0.804 118.998 119.800 0.003 0.000 2.230 436 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 436 Q C 1.883 177.886 176.000 0.006 0.000 0.963 436 Q CA 1.322 57.128 55.803 0.004 0.000 0.866 436 Q CB 0.039 28.780 28.738 0.005 0.000 0.931 436 Q HN 0.560 nan 8.270 nan 0.000 0.452 437 E N 0.561 120.766 120.200 0.007 0.000 2.216 437 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 437 E C 1.545 178.150 176.600 0.008 0.000 0.988 437 E CA 0.400 56.805 56.400 0.008 0.000 0.834 437 E CB 0.154 29.859 29.700 0.009 0.000 0.772 437 E HN 0.348 nan 8.360 nan 0.000 0.479 438 E N 1.163 121.368 120.200 0.008 0.000 2.204 438 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 438 E C 1.910 178.515 176.600 0.007 0.000 0.989 438 E CA 0.656 57.060 56.400 0.008 0.000 0.824 438 E CB 0.172 29.876 29.700 0.006 0.000 0.756 438 E HN 0.204 nan 8.360 nan 0.000 0.477 439 E N -0.172 120.033 120.200 0.007 0.000 2.051 439 E HA -0.186 4.163 4.350 -0.000 0.000 0.192 439 E C 1.838 178.443 176.600 0.008 0.000 0.991 439 E CA 1.111 57.516 56.400 0.009 0.000 0.799 439 E CB -0.081 29.624 29.700 0.009 0.000 0.748 439 E HN 0.296 nan 8.360 nan 0.000 0.449 440 A N 0.430 123.255 122.820 0.008 0.000 1.968 440 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 440 A C 1.883 179.472 177.584 0.007 0.000 1.169 440 A CA 1.282 53.323 52.037 0.007 0.000 0.638 440 A CB -0.297 18.707 19.000 0.007 0.000 0.812 440 A HN 0.245 nan 8.150 nan 0.000 0.446 441 E N -0.906 119.299 120.200 0.008 0.000 2.208 441 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 441 E C 1.613 178.218 176.600 0.008 0.000 0.988 441 E CA 0.533 56.938 56.400 0.009 0.000 0.828 441 E CB -0.017 29.689 29.700 0.010 0.000 0.763 441 E HN 0.412 nan 8.360 nan 0.000 0.478 442 L N 0.251 121.478 121.223 0.007 0.000 2.127 442 L HA 0.006 4.346 4.340 -0.000 0.000 0.203 442 L C 2.002 178.875 176.870 0.004 0.000 1.080 442 L CA 1.428 56.271 54.840 0.006 0.000 0.768 442 L CB -0.354 41.709 42.059 0.007 0.000 0.924 442 L HN -0.045 nan 8.230 nan 0.000 0.444 443 R N 0.013 120.516 120.500 0.005 0.000 2.127 443 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 443 R C 1.936 178.237 176.300 0.002 0.000 1.134 443 R CA 1.610 57.712 56.100 0.003 0.000 0.975 443 R CB -0.171 30.131 30.300 0.004 0.000 0.865 443 R HN 0.593 nan 8.270 nan 0.000 0.447 444 E N -0.055 120.147 120.200 0.004 0.000 2.318 444 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 444 E C 1.811 178.414 176.600 0.004 0.000 0.998 444 E CA 0.551 56.953 56.400 0.003 0.000 0.859 444 E CB 0.144 29.847 29.700 0.005 0.000 0.812 444 E HN -0.102 nan 8.360 nan 0.000 0.492 445 K N 0.648 121.051 120.400 0.004 0.000 2.167 445 K HA 0.137 4.457 4.320 -0.000 0.000 0.203 445 K C 1.825 178.426 176.600 0.002 0.000 1.052 445 K CA 0.875 57.166 56.287 0.005 0.000 0.956 445 K CB -0.550 31.954 32.500 0.008 0.000 0.735 445 K HN 0.376 nan 8.250 nan 0.000 0.451 446 I N 0.467 121.037 120.570 -0.001 0.000 2.202 446 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 446 I C 2.660 178.774 176.117 -0.006 0.000 1.091 446 I CA 1.406 62.703 61.300 -0.006 0.000 1.368 446 I CB -0.375 37.621 38.000 -0.007 0.000 1.058 446 I HN 0.359 nan 8.210 nan 0.000 0.410 447 A N 0.220 123.037 122.820 -0.004 0.000 1.969 447 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 447 A C 2.368 179.950 177.584 -0.004 0.000 1.169 447 A CA 1.545 53.580 52.037 -0.004 0.000 0.635 447 A CB -0.572 18.427 19.000 -0.002 0.000 0.810 447 A HN 0.447 nan 8.150 nan 0.000 0.445 448 M N -0.409 119.190 119.600 -0.001 0.000 2.132 448 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 448 M C 2.334 178.632 176.300 -0.002 0.000 1.065 448 M CA 1.774 57.074 55.300 0.000 0.000 1.122 448 M CB -0.267 32.335 32.600 0.004 0.000 1.365 448 M HN 0.376 nan 8.290 nan 0.000 0.411 449 L N -0.730 120.491 121.223 -0.003 0.000 2.072 449 L HA 0.119 4.459 4.340 -0.000 0.000 0.205 449 L C 2.574 179.437 176.870 -0.011 0.000 1.079 449 L CA 2.010 56.847 54.840 -0.005 0.000 0.752 449 L CB -2.461 39.597 42.059 -0.001 0.000 0.906 449 L HN 0.556 nan 8.230 nan 0.000 0.436 450 A N -0.576 122.237 122.820 -0.012 0.000 1.930 450 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 450 A C 2.691 180.264 177.584 -0.018 0.000 1.175 450 A CA 1.943 53.970 52.037 -0.016 0.000 0.627 450 A CB -0.798 18.193 19.000 -0.015 0.000 0.815 450 A HN 1.259 nan 8.150 nan 0.000 0.443 451 A N -0.711 122.100 122.820 -0.015 0.000 2.067 451 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 451 A C 1.938 179.510 177.584 -0.020 0.000 1.156 451 A CA 1.077 53.105 52.037 -0.015 0.000 0.683 451 A CB -0.405 18.589 19.000 -0.010 0.000 0.808 451 A HN 0.462 nan 8.150 nan 0.000 0.455 452 I N -0.531 120.026 120.570 -0.021 0.000 2.876 452 I HA -0.116 4.054 4.170 -0.000 0.000 0.264 452 I C 2.636 178.727 176.117 -0.044 0.000 1.204 452 I CA 0.728 62.010 61.300 -0.029 0.000 1.485 452 I CB 0.106 38.093 38.000 -0.021 0.000 1.103 452 I HN 0.380 nan 8.210 nan 0.000 0.446 453 I N 0.054 120.602 120.570 -0.037 0.000 2.296 453 I HA 0.107 4.277 4.170 -0.000 0.000 0.242 453 I C 2.460 178.550 176.117 -0.045 0.000 1.087 453 I CA 1.843 63.118 61.300 -0.042 0.000 1.393 453 I CB -1.784 36.197 38.000 -0.031 0.000 1.093 453 I HN 0.264 nan 8.210 nan 0.000 0.421 454 G N -0.174 108.605 108.800 -0.036 0.000 2.598 454 G HA2 0.150 4.110 3.960 -0.000 0.000 0.215 454 G HA3 0.150 4.110 3.960 -0.000 0.000 0.215 454 G C 0.206 175.083 174.900 -0.038 0.000 1.131 454 G CA 1.069 46.148 45.100 -0.034 0.000 0.785 454 G HN 0.663 nan 8.290 nan 0.000 0.539 455 D N -1.402 118.972 120.400 -0.043 0.000 2.964 455 D HA 0.227 4.867 4.640 -0.000 0.000 0.234 455 D C 0.746 177.006 176.300 -0.067 0.000 1.223 455 D CA -0.743 53.230 54.000 -0.045 0.000 0.889 455 D CB 1.472 42.255 40.800 -0.027 0.000 1.609 455 D HN 0.199 nan 8.370 nan 0.000 0.523 456 E N 2.587 122.730 120.200 -0.094 0.000 2.474 456 E HA 0.145 4.495 4.350 -0.000 0.000 0.195 456 E C 0.973 177.495 176.600 -0.130 0.000 1.039 456 E CA -0.137 56.160 56.400 -0.173 0.000 0.881 456 E CB 0.342 29.869 29.700 -0.287 0.000 0.970 456 E HN 0.278 nan 8.360 nan 0.000 0.486 457 R N 0.657 121.147 120.500 -0.018 0.000 2.119 457 R HA -0.023 4.317 4.340 -0.000 0.000 0.222 457 R C 1.883 178.224 176.300 0.069 0.000 1.088 457 R CA 1.815 57.958 56.100 0.070 0.000 0.984 457 R CB -0.073 30.254 30.300 0.045 0.000 0.884 457 R HN 0.323 nan 8.270 nan 0.000 0.447 458 T N -1.279 113.288 114.554 0.022 0.000 3.081 458 T HA 0.038 4.388 4.350 -0.000 0.000 0.255 458 T C 1.663 176.373 174.700 0.017 0.000 1.113 458 T CA 0.265 62.377 62.100 0.020 0.000 1.082 458 T CB 0.249 69.119 68.868 0.004 0.000 0.939 458 T HN 0.002 nan 8.240 nan 0.000 0.506 459 M N 0.174 119.770 119.600 -0.008 0.000 2.325 459 M HA 0.195 4.675 4.480 -0.000 0.000 0.265 459 M C 1.572 177.899 176.300 0.046 0.000 1.094 459 M CA 1.062 56.343 55.300 -0.032 0.000 1.161 459 M CB -0.627 31.898 32.600 -0.125 0.000 1.358 459 M HN 0.328 nan 8.290 nan 0.000 0.446 460 Y N 0.857 121.143 120.300 -0.024 0.000 2.497 460 Y HA -0.208 4.342 4.550 -0.000 0.000 0.292 460 Y C 1.736 177.628 175.900 -0.014 0.000 1.137 460 Y CA 0.512 58.598 58.100 -0.023 0.000 1.285 460 Y CB 0.016 38.459 38.460 -0.029 0.000 0.991 460 Y HN 0.409 nan 8.280 nan 0.000 0.556 461 N N 0.014 118.803 118.700 0.148 0.000 2.290 461 N HA -0.106 4.634 4.740 -0.000 0.000 0.179 461 N C 1.707 177.256 175.510 0.065 0.000 1.016 461 N CA 0.667 53.765 53.050 0.079 0.000 0.871 461 N CB -0.336 38.183 38.487 0.053 0.000 0.987 461 N HN 0.312 nan 8.380 nan 0.000 0.431 462 L N 0.147 121.407 121.223 0.062 0.000 2.217 462 L HA 0.037 4.377 4.340 -0.000 0.000 0.211 462 L C 2.054 178.960 176.870 0.060 0.000 1.107 462 L CA 0.686 55.554 54.840 0.048 0.000 0.783 462 L CB -0.048 42.028 42.059 0.028 0.000 0.919 462 L HN 0.234 nan 8.230 nan 0.000 0.442 463 M N -0.203 119.448 119.600 0.085 0.000 2.236 463 M HA -0.179 4.301 4.480 -0.000 0.000 0.266 463 M C 2.562 178.919 176.300 0.094 0.000 1.070 463 M CA 1.822 57.179 55.300 0.096 0.000 1.137 463 M CB -0.033 32.654 32.600 0.145 0.000 1.378 463 M HN 0.114 nan 8.290 nan 0.000 0.426 464 K N 0.823 121.270 120.400 0.079 0.000 2.057 464 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 464 K C 1.826 178.456 176.600 0.050 0.000 1.050 464 K CA 1.937 58.254 56.287 0.050 0.000 0.935 464 K CB -0.817 31.697 32.500 0.024 0.000 0.715 464 K HN 0.529 nan 8.250 nan 0.000 0.439 465 K N 0.237 120.668 120.400 0.050 0.000 2.031 465 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 465 K C 2.230 178.868 176.600 0.063 0.000 1.049 465 K CA 1.428 57.742 56.287 0.046 0.000 0.939 465 K CB -0.064 32.459 32.500 0.040 0.000 0.717 465 K HN 0.559 nan 8.250 nan 0.000 0.438 466 E N 0.062 120.309 120.200 0.078 0.000 2.085 466 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 466 E C 2.250 178.933 176.600 0.139 0.000 0.994 466 E CA 1.583 58.047 56.400 0.107 0.000 0.801 466 E CB -0.284 29.479 29.700 0.105 0.000 0.743 466 E HN 0.352 nan 8.360 nan 0.000 0.453 467 L N 0.498 121.799 121.223 0.130 0.000 2.109 467 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 467 L C 2.330 179.258 176.870 0.096 0.000 1.086 467 L CA 1.768 56.694 54.840 0.145 0.000 0.760 467 L CB -1.102 41.043 42.059 0.143 0.000 0.910 467 L HN 0.039 nan 8.230 nan 0.000 0.437 468 R N -0.894 119.645 120.500 0.064 0.000 2.307 468 R HA -0.015 4.325 4.340 -0.000 0.000 0.199 468 R C 2.044 178.358 176.300 0.024 0.000 1.000 468 R CA 0.959 57.079 56.100 0.032 0.000 1.023 468 R CB 0.019 30.330 30.300 0.018 0.000 0.908 468 R HN 0.776 nan 8.270 nan 0.000 0.473 469 E N -0.174 120.055 120.200 0.048 0.000 2.140 469 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 469 E C 1.786 178.391 176.600 0.008 0.000 0.973 469 E CA 0.619 57.041 56.400 0.036 0.000 0.829 469 E CB 0.379 30.126 29.700 0.079 0.000 0.781 469 E HN 0.054 nan 8.360 nan 0.000 0.466 470 V N 1.864 121.813 119.914 0.059 0.000 2.379 470 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 470 V C 2.358 178.433 176.094 -0.032 0.000 1.044 470 V CA 1.539 63.852 62.300 0.022 0.000 1.036 470 V CB -0.360 31.558 31.823 0.159 0.000 0.664 470 V HN 0.169 nan 8.190 nan 0.000 0.453 471 K N 0.617 121.016 120.400 -0.002 0.000 2.057 471 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 471 K C 2.494 179.060 176.600 -0.057 0.000 1.049 471 K CA 1.912 58.189 56.287 -0.016 0.000 0.931 471 K CB -0.129 32.369 32.500 -0.003 0.000 0.714 471 K HN 0.286 nan 8.250 nan 0.000 0.440 472 K N 1.161 121.517 120.400 -0.072 0.000 2.057 472 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 472 K C 2.036 178.535 176.600 -0.169 0.000 1.050 472 K CA 1.822 58.054 56.287 -0.093 0.000 0.935 472 K CB -0.134 32.323 32.500 -0.071 0.000 0.715 472 K HN 0.361 nan 8.250 nan 0.000 0.439 473 K N -1.483 118.746 120.400 -0.285 0.000 2.007 473 K HA 0.022 4.342 4.320 -0.000 0.000 0.206 473 K C 0.718 176.916 176.600 -0.669 0.000 1.047 473 K CA 1.527 57.485 56.287 -0.548 0.000 0.937 473 K CB -0.042 31.955 32.500 -0.838 0.000 0.718 473 K HN 0.328 nan 8.250 nan 0.000 0.438 474 F N 1.389 121.187 119.950 -0.253 0.000 2.974 474 F HA 0.336 4.863 4.527 -0.000 0.000 0.292 474 F C 0.015 175.706 175.800 -0.182 0.000 1.209 474 F CA -0.817 57.027 58.000 -0.260 0.000 1.366 474 F CB 0.018 38.784 39.000 -0.390 0.000 1.033 474 F HN -0.052 nan 8.300 nan 0.000 0.516 475 A N 1.145 123.941 122.820 -0.040 0.000 2.515 475 A HA 0.413 4.733 4.320 -0.000 0.000 0.263 475 A C 0.577 178.153 177.584 -0.013 0.000 1.096 475 A CA 0.146 52.166 52.037 -0.028 0.000 0.769 475 A CB -0.602 18.371 19.000 -0.046 0.000 1.040 475 A HN 0.372 nan 8.150 nan 0.000 0.505 476 T N 2.334 116.883 114.554 -0.008 0.000 2.864 476 T HA 0.625 4.975 4.350 -0.000 0.000 0.299 476 T C -2.685 172.011 174.700 -0.006 0.000 1.011 476 T CA -1.730 60.367 62.100 -0.006 0.000 0.975 476 T CB 1.499 70.362 68.868 -0.010 0.000 0.962 476 T HN 0.481 nan 8.240 nan 0.000 0.448 477 P HA 0.171 nan 4.420 nan 0.000 0.268 477 P C 0.047 177.344 177.300 -0.006 0.000 1.204 477 P CA -0.466 62.631 63.100 -0.004 0.000 0.768 477 P CB 0.659 32.358 31.700 -0.003 0.000 0.842 478 R N 3.176 123.672 120.500 -0.008 0.000 2.623 478 R HA 0.347 4.687 4.340 -0.000 0.000 0.271 478 R C -0.297 175.994 176.300 -0.016 0.000 1.043 478 R CA -0.098 55.993 56.100 -0.015 0.000 1.083 478 R CB -0.147 30.143 30.300 -0.017 0.000 0.974 478 R HN 0.363 nan 8.270 nan 0.000 0.436 479 L N 1.472 122.681 121.223 -0.022 0.000 2.322 479 L HA 0.655 4.995 4.340 -0.000 0.000 0.269 479 L C 0.014 176.865 176.870 -0.033 0.000 1.012 479 L CA -0.583 54.248 54.840 -0.014 0.000 0.815 479 L CB 1.621 43.682 42.059 0.003 0.000 1.295 479 L HN 1.139 nan 8.230 nan 0.000 0.438 480 S N 1.060 116.750 115.700 -0.018 0.000 3.715 480 S HA -0.080 4.390 4.470 -0.000 0.000 0.677 480 S C 0.021 174.592 174.600 -0.048 0.000 0.537 480 S CA 0.019 58.200 58.200 -0.032 0.000 1.443 480 S CB -1.600 nan 63.200 nan 0.000 0.888 480 S HN 0.512 nan 8.310 nan 0.000 1.014 481 S N 2.173 117.857 115.700 -0.026 0.000 2.601 481 S HA 0.814 5.284 4.470 -0.000 0.000 0.271 481 S C 0.598 175.180 174.600 -0.031 0.000 1.305 481 S CA -0.341 57.843 58.200 -0.026 0.000 1.022 481 S CB 0.875 64.067 63.200 -0.014 0.000 0.940 481 S HN 0.714 nan 8.310 nan 0.000 0.525 482 L N 0.000 121.204 121.223 -0.032 0.000 2.949 482 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 482 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 482 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 482 L HN 0.000 nan 8.230 nan 0.000 0.502