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 3ebl_1_F DATA FIRST_RESID 15 DATA SEQUENCE VVPLHTWVLI SNFKLSYNIL RRADGTFERD LGEYLDRRVP ANARPLEGVS DATA SEQUENCE SFDHIIDQSV GLEVRIYRAA XXXXXXXXXX XXXXXXXXXX XXXXXXXXFP DATA SEQUENCE VIIFFHGGSF VHSSASSTIY DSLCRRFVKL SKGVVVSVNY RRAPEHRYPC DATA SEQUENCE AYDDGWTALK WVMSQPFMRX XXXXXARVFL SGDSSGGNIA HHVAVRAADE DATA SEQUENCE GVKVCGNILL NAMFGGTERT ESERRLDGKY FVTLQDRDWY WKAYLPEDAD DATA SEQUENCE RDHPACNPFG PNGRRLGGLP FAKSLIIVSG LDLTCDRQLA YADALREDGH DATA SEQUENCE HVKVVQCENA TVGFYLLPNT VHYHEVMEEI SDFLNANLY 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.171 176.094 0.129 0.000 1.182 15 V CA 0.000 62.362 62.300 0.104 0.000 1.235 15 V CB 0.000 31.925 31.823 0.170 0.000 1.184 16 V N 2.914 122.940 119.914 0.187 0.000 2.439 16 V HA 0.607 4.727 4.120 -0.000 0.000 0.282 16 V C -2.287 173.936 176.094 0.214 0.000 1.039 16 V CA -1.591 60.864 62.300 0.259 0.000 0.913 16 V CB 0.639 32.742 31.823 0.466 0.000 0.983 16 V HN 0.682 nan 8.190 nan 0.000 0.460 17 P HA 0.033 nan 4.420 nan 0.000 0.264 17 P C 0.711 178.141 177.300 0.216 0.000 1.183 17 P CA -0.243 62.953 63.100 0.161 0.000 0.763 17 P CB 0.562 32.347 31.700 0.142 0.000 0.807 18 L N 3.847 125.164 121.223 0.157 0.000 1.997 18 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 18 L C 2.165 179.194 176.870 0.265 0.000 1.074 18 L CA 2.106 57.049 54.840 0.171 0.000 0.763 18 L CB -1.370 40.729 42.059 0.067 0.000 0.890 18 L HN 0.548 nan 8.230 nan 0.000 0.434 19 H N -1.907 117.227 119.070 0.107 0.000 2.387 19 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 19 H C 1.878 177.250 175.328 0.073 0.000 1.099 19 H CA 1.576 57.666 56.048 0.071 0.000 1.315 19 H CB 0.247 30.017 29.762 0.014 0.000 1.380 19 H HN 0.431 nan 8.280 nan 0.000 0.513 20 T N -0.522 114.176 114.554 0.239 0.000 2.777 20 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 20 T C 1.453 176.244 174.700 0.152 0.000 1.040 20 T CA 1.288 63.465 62.100 0.127 0.000 1.141 20 T CB -0.477 68.484 68.868 0.154 0.000 0.868 20 T HN 0.529 nan 8.240 nan 0.000 0.444 21 W N 1.418 122.818 121.300 0.167 0.000 2.358 21 W HA -0.139 4.521 4.660 -0.000 0.000 0.303 21 W C 2.061 178.644 176.519 0.107 0.000 1.208 21 W CA 0.663 58.167 57.345 0.264 0.000 1.274 21 W CB -0.396 29.234 29.460 0.284 0.000 1.138 21 W HN -0.057 nan 8.180 nan 0.000 0.515 22 V N 0.638 120.754 119.914 0.335 0.000 2.358 22 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 22 V C 2.133 178.186 176.094 -0.068 0.000 1.047 22 V CA 1.760 64.139 62.300 0.132 0.000 1.035 22 V CB -1.143 30.793 31.823 0.190 0.000 0.658 22 V HN 0.243 nan 8.190 nan 0.000 0.452 23 L N -0.019 121.199 121.223 -0.008 0.000 1.994 23 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 23 L C 2.221 178.992 176.870 -0.164 0.000 1.071 23 L CA 2.119 56.915 54.840 -0.074 0.000 0.745 23 L CB -0.578 41.451 42.059 -0.051 0.000 0.892 23 L HN 0.159 nan 8.230 nan 0.000 0.431 24 I N -0.986 119.362 120.570 -0.370 0.000 2.315 24 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 24 I C 2.503 178.227 176.117 -0.655 0.000 1.117 24 I CA 1.105 62.028 61.300 -0.628 0.000 1.404 24 I CB -1.700 35.524 38.000 -1.295 0.000 1.071 24 I HN 0.230 nan 8.210 nan 0.000 0.419 25 S N 1.147 116.429 115.700 -0.696 0.000 2.382 25 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 25 S C 1.871 176.257 174.600 -0.356 0.000 1.027 25 S CA 1.144 59.027 58.200 -0.528 0.000 0.991 25 S CB -0.330 62.377 63.200 -0.821 0.000 0.823 25 S HN 0.453 nan 8.310 nan 0.000 0.469 26 N N 0.983 119.478 118.700 -0.341 0.000 2.069 26 N HA -0.071 4.669 4.740 -0.000 0.000 0.191 26 N C 1.382 176.637 175.510 -0.425 0.000 1.031 26 N CA 1.338 54.184 53.050 -0.339 0.000 0.852 26 N CB -0.455 37.814 38.487 -0.364 0.000 1.018 26 N HN 0.332 nan 8.380 nan 0.000 0.423 27 F N 1.666 121.321 119.950 -0.492 0.000 2.095 27 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 27 F C 2.533 177.862 175.800 -0.785 0.000 1.104 27 F CA 1.311 58.827 58.000 -0.807 0.000 1.232 27 F CB -0.450 38.047 39.000 -0.837 0.000 0.987 27 F HN 0.079 nan 8.300 nan 0.000 0.475 28 K N 0.698 120.933 120.400 -0.274 0.000 2.032 28 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 28 K C 2.029 178.587 176.600 -0.070 0.000 1.048 28 K CA 1.608 57.819 56.287 -0.127 0.000 0.927 28 K CB -0.433 32.032 32.500 -0.057 0.000 0.712 28 K HN 0.287 nan 8.250 nan 0.000 0.441 29 L N 0.294 121.448 121.223 -0.115 0.000 2.156 29 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 29 L C 2.692 179.542 176.870 -0.034 0.000 1.095 29 L CA 0.885 55.687 54.840 -0.065 0.000 0.770 29 L CB -0.367 41.640 42.059 -0.087 0.000 0.914 29 L HN 0.261 nan 8.230 nan 0.000 0.439 30 S N -0.959 114.698 115.700 -0.072 0.000 2.355 30 S HA -0.160 4.310 4.470 -0.000 0.000 0.222 30 S C 2.096 176.824 174.600 0.214 0.000 1.031 30 S CA 0.991 59.203 58.200 0.020 0.000 0.993 30 S CB -0.197 62.972 63.200 -0.051 0.000 0.859 30 S HN 0.317 nan 8.310 nan 0.000 0.453 31 Y N 2.503 122.828 120.300 0.041 0.000 2.274 31 Y HA 0.035 4.585 4.550 -0.000 0.000 0.290 31 Y C 2.379 178.315 175.900 0.059 0.000 1.145 31 Y CA 0.390 58.562 58.100 0.121 0.000 1.203 31 Y CB -1.337 37.154 38.460 0.052 0.000 0.984 31 Y HN 0.295 nan 8.280 nan 0.000 0.533 32 N N 0.806 119.604 118.700 0.164 0.000 2.132 32 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 32 N C 1.813 177.318 175.510 -0.010 0.000 1.015 32 N CA 1.861 54.937 53.050 0.044 0.000 0.864 32 N CB -0.586 37.917 38.487 0.026 0.000 1.006 32 N HN 0.613 nan 8.380 nan 0.000 0.430 33 I N -2.986 117.589 120.570 0.009 0.000 3.603 33 I HA 0.096 4.266 4.170 -0.000 0.000 0.297 33 I C 1.298 177.359 176.117 -0.094 0.000 1.269 33 I CA 0.442 61.720 61.300 -0.036 0.000 1.361 33 I CB -0.070 37.917 38.000 -0.023 0.000 1.063 33 I HN -0.079 nan 8.210 nan 0.000 0.448 34 L N 0.825 121.987 121.223 -0.101 0.000 2.354 34 L HA 0.233 4.573 4.340 -0.000 0.000 0.212 34 L C 1.075 177.702 176.870 -0.404 0.000 1.091 34 L CA 0.142 54.784 54.840 -0.331 0.000 0.828 34 L CB -0.229 41.622 42.059 -0.346 0.000 0.973 34 L HN 0.103 nan 8.230 nan 0.000 0.461 35 R N 1.565 121.891 120.500 -0.289 0.000 2.347 35 R HA 0.260 4.599 4.340 -0.000 0.000 0.304 35 R C -0.318 175.830 176.300 -0.254 0.000 1.072 35 R CA -0.138 55.617 56.100 -0.575 0.000 0.980 35 R CB 0.571 30.030 30.300 -1.401 0.000 0.986 35 R HN 0.160 nan 8.270 nan 0.000 0.448 36 R N 1.419 121.966 120.500 0.079 0.000 2.486 36 R HA 0.232 4.572 4.340 -0.000 0.000 0.286 36 R C 0.886 177.369 176.300 0.306 0.000 0.999 36 R CA -0.305 55.883 56.100 0.147 0.000 0.993 36 R CB 1.365 31.756 30.300 0.151 0.000 1.084 36 R HN 0.712 nan 8.270 nan 0.000 0.487 37 A N 1.854 124.784 122.820 0.184 0.000 2.024 37 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 37 A C 1.177 178.888 177.584 0.210 0.000 1.164 37 A CA 1.902 54.063 52.037 0.206 0.000 0.643 37 A CB -0.406 18.659 19.000 0.110 0.000 0.806 37 A HN 0.843 nan 8.150 nan 0.000 0.451 38 D N -2.253 118.249 120.400 0.170 0.000 2.319 38 D HA 0.297 4.937 4.640 -0.000 0.000 0.230 38 D C 1.086 177.430 176.300 0.074 0.000 1.094 38 D CA 0.703 54.763 54.000 0.100 0.000 0.856 38 D CB -0.678 40.161 40.800 0.065 0.000 0.915 38 D HN 0.722 nan 8.370 nan 0.000 0.517 39 G N 0.038 108.931 108.800 0.155 0.000 2.159 39 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 39 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 39 G C 0.529 175.435 174.900 0.011 0.000 0.977 39 G CA 0.689 45.718 45.100 -0.118 0.000 0.652 39 G HN 0.772 nan 8.290 nan 0.000 0.531 40 T N -2.149 112.529 114.554 0.206 0.000 2.849 40 T HA 0.737 5.087 4.350 -0.000 0.000 0.276 40 T C -0.371 174.604 174.700 0.458 0.000 0.971 40 T CA -0.468 61.773 62.100 0.235 0.000 0.949 40 T CB 2.460 71.410 68.868 0.137 0.000 1.093 40 T HN 1.047 nan 8.240 nan 0.000 0.545 41 F N -0.013 120.046 119.950 0.183 0.000 2.578 41 F HA 0.402 4.929 4.527 -0.000 0.000 0.311 41 F C -0.291 175.555 175.800 0.076 0.000 1.094 41 F CA -1.117 56.985 58.000 0.170 0.000 0.923 41 F CB 2.044 41.161 39.000 0.195 0.000 1.230 41 F HN 0.528 nan 8.300 nan 0.000 0.450 42 E N 4.595 124.377 120.200 -0.698 0.000 1.999 42 E HA 0.011 4.361 4.350 -0.000 0.000 0.296 42 E C 1.128 177.433 176.600 -0.492 0.000 1.187 42 E CA 0.025 56.130 56.400 -0.491 0.000 1.229 42 E CB 0.182 29.619 29.700 -0.440 0.000 1.131 42 E HN 0.559 nan 8.360 nan 0.000 0.478 43 R N 1.652 122.101 120.500 -0.086 0.000 2.073 43 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 43 R C 1.002 177.364 176.300 0.103 0.000 1.134 43 R CA 1.733 57.944 56.100 0.184 0.000 0.952 43 R CB -0.043 30.412 30.300 0.258 0.000 0.850 43 R HN 0.176 nan 8.270 nan 0.000 0.433 44 D N -0.108 120.320 120.400 0.047 0.000 2.117 44 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 44 D C 1.769 178.111 176.300 0.069 0.000 0.987 44 D CA 1.114 55.147 54.000 0.055 0.000 0.829 44 D CB -0.329 40.483 40.800 0.019 0.000 0.961 44 D HN 0.159 nan 8.370 nan 0.000 0.460 45 L N 0.834 122.062 121.223 0.008 0.000 2.017 45 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 45 L C 2.223 179.160 176.870 0.112 0.000 1.073 45 L CA 2.093 56.953 54.840 0.034 0.000 0.745 45 L CB -1.070 40.957 42.059 -0.053 0.000 0.894 45 L HN 0.090 nan 8.230 nan 0.000 0.432 46 G N -1.057 107.778 108.800 0.058 0.000 2.491 46 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 46 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 46 G C 1.447 176.475 174.900 0.214 0.000 1.180 46 G CA 0.800 46.015 45.100 0.191 0.000 0.774 46 G HN 0.433 nan 8.290 nan 0.000 0.562 47 E N -0.241 120.072 120.200 0.189 0.000 2.077 47 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 47 E C 2.085 178.764 176.600 0.133 0.000 0.989 47 E CA 0.955 57.446 56.400 0.150 0.000 0.800 47 E CB -0.435 29.345 29.700 0.133 0.000 0.746 47 E HN 0.620 nan 8.360 nan 0.000 0.452 48 Y N 0.998 121.324 120.300 0.042 0.000 2.242 48 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 48 Y C 2.074 177.985 175.900 0.019 0.000 1.137 48 Y CA 1.267 59.380 58.100 0.022 0.000 1.181 48 Y CB -0.096 38.369 38.460 0.008 0.000 0.989 48 Y HN -0.068 nan 8.280 nan 0.000 0.527 49 L N -0.139 121.130 121.223 0.077 0.000 2.509 49 L HA 0.039 4.379 4.340 -0.000 0.000 0.222 49 L C 0.302 177.156 176.870 -0.028 0.000 1.123 49 L CA 0.054 54.895 54.840 0.002 0.000 0.856 49 L CB -0.361 41.761 42.059 0.106 0.000 0.985 49 L HN 0.058 nan 8.230 nan 0.000 0.456 50 D N 1.238 121.652 120.400 0.024 0.000 2.414 50 D HA -0.007 4.633 4.640 -0.000 0.000 0.242 50 D C 0.277 176.557 176.300 -0.033 0.000 1.129 50 D CA 0.006 54.035 54.000 0.049 0.000 0.885 50 D CB 0.701 41.566 40.800 0.109 0.000 1.198 50 D HN -0.070 nan 8.370 nan 0.000 0.437 51 R N 3.380 123.856 120.500 -0.040 0.000 2.216 51 R HA 0.403 4.743 4.340 -0.000 0.000 0.332 51 R C -0.353 175.932 176.300 -0.024 0.000 1.056 51 R CA -0.347 55.715 56.100 -0.064 0.000 0.901 51 R CB 0.351 30.589 30.300 -0.102 0.000 1.039 51 R HN 0.444 nan 8.270 nan 0.000 0.456 52 R N 2.676 123.155 120.500 -0.035 0.000 2.771 52 R HA 0.472 4.812 4.340 -0.000 0.000 0.274 52 R C -1.148 175.137 176.300 -0.025 0.000 0.987 52 R CA -1.039 55.051 56.100 -0.016 0.000 0.908 52 R CB 2.411 32.703 30.300 -0.012 0.000 1.213 52 R HN 0.470 nan 8.270 nan 0.000 0.468 53 V N -1.018 118.888 119.914 -0.012 0.000 2.823 53 V HA 0.682 4.802 4.120 -0.000 0.000 0.312 53 V C -2.487 173.594 176.094 -0.021 0.000 1.072 53 V CA -2.278 60.010 62.300 -0.020 0.000 0.937 53 V CB 1.805 33.618 31.823 -0.015 0.000 1.013 53 V HN 0.665 nan 8.190 nan 0.000 0.430 54 P HA 0.496 nan 4.420 nan 0.000 0.278 54 P C -0.245 177.010 177.300 -0.075 0.000 1.266 54 P CA -0.231 62.842 63.100 -0.045 0.000 0.807 54 P CB 1.165 32.839 31.700 -0.043 0.000 1.094 55 A N 1.510 124.269 122.820 -0.102 0.000 2.425 55 A HA 0.312 4.632 4.320 -0.000 0.000 0.242 55 A C 0.277 177.752 177.584 -0.183 0.000 1.077 55 A CA 0.163 52.090 52.037 -0.185 0.000 0.781 55 A CB -0.615 18.270 19.000 -0.191 0.000 1.020 55 A HN 0.639 nan 8.150 nan 0.000 0.494 56 N N -0.117 118.420 118.700 -0.270 0.000 2.519 56 N HA 0.425 5.165 4.740 -0.000 0.000 0.291 56 N C 0.375 175.673 175.510 -0.354 0.000 1.107 56 N CA 0.190 53.103 53.050 -0.229 0.000 0.904 56 N CB 1.771 40.172 38.487 -0.143 0.000 1.500 56 N HN 0.584 nan 8.380 nan 0.000 0.510 57 A N 1.945 124.585 122.820 -0.299 0.000 1.972 57 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 57 A C 1.294 178.821 177.584 -0.095 0.000 1.169 57 A CA 0.964 52.866 52.037 -0.225 0.000 0.635 57 A CB -0.207 18.854 19.000 0.101 0.000 0.810 57 A HN 0.498 nan 8.150 nan 0.000 0.446 58 R N 1.387 121.843 120.500 -0.073 0.000 2.401 58 R HA 0.308 4.647 4.340 -0.000 0.000 0.299 58 R C -2.994 173.270 176.300 -0.060 0.000 1.064 58 R CA -1.285 54.790 56.100 -0.042 0.000 1.000 58 R CB -0.216 30.066 30.300 -0.030 0.000 0.973 58 R HN 0.417 nan 8.270 nan 0.000 0.438 59 P HA 0.195 nan 4.420 nan 0.000 0.280 59 P C -0.919 176.364 177.300 -0.027 0.000 1.244 59 P CA -0.583 62.496 63.100 -0.035 0.000 0.784 59 P CB 1.021 32.715 31.700 -0.009 0.000 0.913 60 L N 2.927 124.134 121.223 -0.027 0.000 2.282 60 L HA 0.293 4.633 4.340 -0.000 0.000 0.288 60 L C 0.624 177.489 176.870 -0.009 0.000 1.033 60 L CA -0.029 54.800 54.840 -0.018 0.000 0.807 60 L CB 0.029 42.074 42.059 -0.022 0.000 1.209 60 L HN 0.500 nan 8.230 nan 0.000 0.423 61 E N 4.434 124.630 120.200 -0.007 0.000 2.199 61 E HA -0.289 4.061 4.350 -0.000 0.000 0.208 61 E C 1.015 177.617 176.600 0.004 0.000 1.310 61 E CA 0.759 57.158 56.400 -0.001 0.000 0.709 61 E CB -1.174 28.524 29.700 -0.002 0.000 1.127 61 E HN 1.226 nan 8.360 nan 0.000 0.354 62 G N -1.742 107.061 108.800 0.004 0.000 2.225 62 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.254 62 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.254 62 G C 0.258 175.168 174.900 0.016 0.000 0.988 62 G CA 0.147 45.252 45.100 0.009 0.000 0.625 62 G HN 0.438 nan 8.290 nan 0.000 0.527 63 V N 1.130 121.054 119.914 0.017 0.000 2.555 63 V HA 0.782 4.902 4.120 -0.000 0.000 0.302 63 V C 0.222 176.317 176.094 0.002 0.000 1.038 63 V CA -0.258 62.064 62.300 0.036 0.000 0.887 63 V CB 1.817 33.680 31.823 0.067 0.000 0.991 63 V HN 0.341 nan 8.190 nan 0.000 0.434 64 S N 2.260 117.947 115.700 -0.023 0.000 2.664 64 S HA 0.885 5.354 4.470 -0.000 0.000 0.304 64 S C -0.229 174.134 174.600 -0.396 0.000 1.099 64 S CA -0.648 57.431 58.200 -0.201 0.000 1.003 64 S CB 1.948 65.050 63.200 -0.162 0.000 1.092 64 S HN 1.052 nan 8.310 nan 0.000 0.525 65 S N 0.569 115.760 115.700 -0.848 0.000 2.556 65 S HA 0.851 5.321 4.470 -0.000 0.000 0.271 65 S C -1.657 172.211 174.600 -1.220 0.000 1.135 65 S CA -0.825 56.815 58.200 -0.934 0.000 0.858 65 S CB 0.770 63.492 63.200 -0.796 0.000 1.114 65 S HN 0.465 nan 8.310 nan 0.000 0.468 66 F N 0.239 120.060 119.950 -0.215 0.000 2.588 66 F HA 0.451 4.978 4.527 -0.000 0.000 0.314 66 F C -0.679 175.068 175.800 -0.089 0.000 1.134 66 F CA -0.752 57.185 58.000 -0.104 0.000 0.961 66 F CB 1.769 40.740 39.000 -0.048 0.000 1.239 66 F HN 0.453 nan 8.300 nan 0.000 0.448 67 D N 1.069 121.527 120.400 0.097 0.000 2.210 67 D HA 0.295 4.935 4.640 -0.000 0.000 0.249 67 D C -1.040 175.339 176.300 0.131 0.000 1.078 67 D CA 0.024 54.061 54.000 0.061 0.000 0.875 67 D CB 1.334 42.140 40.800 0.010 0.000 1.175 67 D HN 0.614 nan 8.370 nan 0.000 0.440 68 H N 1.046 120.089 119.070 -0.045 0.000 2.877 68 H HA 0.385 4.941 4.556 -0.000 0.000 0.347 68 H C -1.044 174.188 175.328 -0.159 0.000 1.042 68 H CA -0.619 55.383 56.048 -0.078 0.000 1.276 68 H CB 0.567 30.284 29.762 -0.074 0.000 1.681 68 H HN 0.187 nan 8.280 nan 0.000 0.521 69 I N 7.128 127.384 120.570 -0.523 0.000 2.436 69 I HA 0.033 4.203 4.170 -0.000 0.000 0.289 69 I C 1.455 177.212 176.117 -0.600 0.000 1.083 69 I CA 0.323 61.364 61.300 -0.432 0.000 1.372 69 I CB 0.514 38.348 38.000 -0.276 0.000 1.408 69 I HN 0.696 nan 8.210 nan 0.000 0.516 70 I N 1.255 121.545 120.570 -0.466 0.000 3.860 70 I HA 0.402 4.572 4.170 -0.000 0.000 0.319 70 I C -0.087 175.893 176.117 -0.228 0.000 1.279 70 I CA 0.248 61.237 61.300 -0.518 0.000 1.220 70 I CB 0.284 37.694 38.000 -0.983 0.000 1.027 70 I HN 0.443 nan 8.210 nan 0.000 0.428 71 D N 0.300 120.604 120.400 -0.159 0.000 2.861 71 D HA 0.176 4.816 4.640 -0.000 0.000 0.216 71 D C 0.288 176.554 176.300 -0.057 0.000 1.323 71 D CA -0.400 53.562 54.000 -0.064 0.000 0.917 71 D CB 1.567 42.351 40.800 -0.026 0.000 1.582 71 D HN 0.052 nan 8.370 nan 0.000 0.576 72 Q N 2.088 121.867 119.800 -0.034 0.000 2.107 72 Q HA 0.042 4.382 4.340 -0.000 0.000 0.195 72 Q C 2.108 178.100 176.000 -0.013 0.000 0.964 72 Q CA 1.121 56.906 55.803 -0.030 0.000 0.833 72 Q CB -0.419 28.306 28.738 -0.022 0.000 0.910 72 Q HN 0.667 nan 8.270 nan 0.000 0.465 73 S N 1.004 116.704 115.700 0.001 0.000 2.444 73 S HA -0.155 4.315 4.470 -0.000 0.000 0.244 73 S C 1.865 176.470 174.600 0.009 0.000 1.025 73 S CA 2.211 60.417 58.200 0.010 0.000 0.995 73 S CB -0.715 62.496 63.200 0.019 0.000 0.781 73 S HN 0.305 nan 8.310 nan 0.000 0.496 74 V N -1.687 118.226 119.914 -0.001 0.000 3.604 74 V HA 0.571 4.691 4.120 -0.000 0.000 0.277 74 V C 1.734 177.813 176.094 -0.025 0.000 1.399 74 V CA 0.681 62.975 62.300 -0.010 0.000 1.034 74 V CB -0.816 30.999 31.823 -0.013 0.000 0.824 74 V HN 1.363 nan 8.190 nan 0.000 0.439 75 G N 0.733 109.515 108.800 -0.031 0.000 2.221 75 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.265 75 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.265 75 G C 0.026 174.889 174.900 -0.060 0.000 1.041 75 G CA 0.426 45.500 45.100 -0.044 0.000 0.807 75 G HN 1.234 nan 8.290 nan 0.000 0.502 76 L N 0.581 121.765 121.223 -0.066 0.000 2.418 76 L HA 0.659 4.999 4.340 -0.000 0.000 0.274 76 L C 0.368 177.170 176.870 -0.113 0.000 1.135 76 L CA -0.039 54.761 54.840 -0.067 0.000 0.870 76 L CB 0.785 42.820 42.059 -0.041 0.000 1.154 76 L HN 0.361 nan 8.230 nan 0.000 0.462 77 E N 3.709 123.855 120.200 -0.089 0.000 2.227 77 E HA 0.663 5.013 4.350 -0.000 0.000 0.268 77 E C -1.382 175.170 176.600 -0.081 0.000 0.907 77 E CA -0.920 55.414 56.400 -0.110 0.000 0.786 77 E CB 1.840 31.495 29.700 -0.074 0.000 1.191 77 E HN 0.533 nan 8.360 nan 0.000 0.411 78 V N 0.983 120.835 119.914 -0.104 0.000 2.960 78 V HA 0.677 4.797 4.120 -0.000 0.000 0.315 78 V C -0.724 175.372 176.094 0.003 0.000 1.087 78 V CA -1.040 61.234 62.300 -0.044 0.000 0.982 78 V CB 1.792 33.556 31.823 -0.097 0.000 1.039 78 V HN 0.732 nan 8.190 nan 0.000 0.437 79 R N 2.398 122.928 120.500 0.051 0.000 2.295 79 R HA 0.723 5.063 4.340 -0.000 0.000 0.324 79 R C -1.235 175.075 176.300 0.016 0.000 0.968 79 R CA -0.665 55.423 56.100 -0.020 0.000 0.837 79 R CB 1.258 31.512 30.300 -0.077 0.000 1.133 79 R HN 0.875 nan 8.270 nan 0.000 0.450 80 I N 5.098 125.662 120.570 -0.011 0.000 2.336 80 I HA 0.271 4.440 4.170 -0.000 0.000 0.292 80 I C -0.930 175.191 176.117 0.008 0.000 0.991 80 I CA -0.733 60.655 61.300 0.146 0.000 1.227 80 I CB 1.075 39.228 38.000 0.254 0.000 1.366 80 I HN 0.541 nan 8.210 nan 0.000 0.466 81 Y N 4.272 124.669 120.300 0.161 0.000 2.377 81 Y HA 0.728 5.278 4.550 -0.000 0.000 0.339 81 Y C 0.218 176.191 175.900 0.122 0.000 1.011 81 Y CA -0.855 57.305 58.100 0.101 0.000 1.093 81 Y CB 1.674 40.164 38.460 0.050 0.000 1.201 81 Y HN 0.524 nan 8.280 nan 0.000 0.455 82 R N -0.382 120.266 120.500 0.246 0.000 2.643 82 R HA 0.937 5.277 4.340 -0.000 0.000 0.269 82 R C -1.109 175.254 176.300 0.104 0.000 1.037 82 R CA -1.001 55.190 56.100 0.151 0.000 0.894 82 R CB 0.417 30.791 30.300 0.124 0.000 1.238 82 R HN 1.104 nan 8.270 nan 0.000 0.459 83 A N 0.883 123.731 122.820 0.047 0.000 2.511 83 A HA 0.706 5.026 4.320 -0.000 0.000 0.242 83 A C 0.647 178.250 177.584 0.033 0.000 1.069 83 A CA 0.441 52.496 52.037 0.030 0.000 0.763 83 A CB -0.330 18.672 19.000 0.004 0.000 1.001 83 A HN 2.094 nan 8.150 nan 0.000 0.498 114 P HA 0.435 nan 4.420 nan 0.000 0.277 114 P C -1.137 176.343 177.300 0.301 0.000 1.240 114 P CA -0.447 62.779 63.100 0.211 0.000 0.798 114 P CB 2.057 33.809 31.700 0.087 0.000 0.979 115 V N 4.051 124.110 119.914 0.242 0.000 2.378 115 V HA 0.314 4.434 4.120 -0.000 0.000 0.288 115 V C 0.366 176.615 176.094 0.257 0.000 1.016 115 V CA -0.480 61.972 62.300 0.254 0.000 0.840 115 V CB 0.940 32.869 31.823 0.177 0.000 0.994 115 V HN 0.373 nan 8.190 nan 0.000 0.431 116 I N 6.130 126.832 120.570 0.220 0.000 2.304 116 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 116 I C -0.119 176.113 176.117 0.192 0.000 1.018 116 I CA -0.162 61.256 61.300 0.197 0.000 1.260 116 I CB 1.154 39.210 38.000 0.093 0.000 1.390 116 I HN 0.422 nan 8.210 nan 0.000 0.475 117 I N 6.702 127.363 120.570 0.152 0.000 2.312 117 I HA 0.196 4.365 4.170 -0.000 0.000 0.291 117 I C -0.484 175.579 176.117 -0.089 0.000 1.031 117 I CA -0.216 61.090 61.300 0.010 0.000 1.293 117 I CB 0.470 38.459 38.000 -0.019 0.000 1.403 117 I HN 0.429 nan 8.210 nan 0.000 0.484 118 F N 8.047 127.834 119.950 -0.272 0.000 2.458 118 F HA 0.564 5.091 4.527 -0.000 0.000 0.336 118 F C -1.209 174.342 175.800 -0.415 0.000 1.114 118 F CA -0.891 56.998 58.000 -0.186 0.000 0.987 118 F CB 0.931 39.956 39.000 0.041 0.000 1.130 118 F HN 0.135 nan 8.300 nan 0.000 0.458 119 F N 5.394 124.807 119.950 -0.896 0.000 2.402 119 F HA 0.299 4.826 4.527 -0.000 0.000 0.355 119 F C 0.052 175.128 175.800 -1.206 0.000 1.123 119 F CA -0.881 56.682 58.000 -0.729 0.000 1.021 119 F CB 0.441 39.135 39.000 -0.511 0.000 1.160 119 F HN 0.586 nan 8.300 nan 0.000 0.451 120 H N 0.632 119.289 119.070 -0.687 0.000 2.929 120 H HA 0.467 5.023 4.556 -0.000 0.000 0.358 120 H C 0.619 175.620 175.328 -0.545 0.000 1.111 120 H CA -0.343 55.168 56.048 -0.895 0.000 1.409 120 H CB 0.270 29.481 29.762 -0.919 0.000 1.373 120 H HN 0.694 nan 8.280 nan 0.000 0.610 121 G N -0.639 107.917 108.800 -0.406 0.000 2.494 121 G HA2 0.425 4.385 3.960 -0.000 0.000 0.270 121 G HA3 0.425 4.385 3.960 -0.000 0.000 0.270 121 G C 0.712 175.665 174.900 0.088 0.000 1.423 121 G CA -0.850 44.194 45.100 -0.094 0.000 1.055 121 G HN 1.586 nan 8.290 nan 0.000 0.536 122 G N -2.623 106.182 108.800 0.009 0.000 2.159 122 G HA2 0.063 4.023 3.960 -0.000 0.000 0.170 122 G HA3 0.063 4.023 3.960 -0.000 0.000 0.170 122 G C 0.584 175.379 174.900 -0.176 0.000 1.007 122 G CA 0.570 45.682 45.100 0.021 0.000 0.672 122 G HN 1.794 nan 8.290 nan 0.000 0.507 123 S N -1.756 113.724 115.700 -0.367 0.000 3.698 123 S HA -0.275 4.195 4.470 -0.000 0.000 0.338 123 S C 1.236 175.661 174.600 -0.291 0.000 1.089 123 S CA 1.334 59.217 58.200 -0.528 0.000 0.991 123 S CB -1.741 60.914 63.200 -0.908 0.000 0.909 123 S HN 1.795 nan 8.310 nan 0.000 0.485 124 F N -4.389 115.407 119.950 -0.256 0.000 2.590 124 F HA -0.327 4.200 4.527 -0.000 0.000 0.471 124 F C 1.404 177.150 175.800 -0.090 0.000 0.551 124 F CA 1.213 59.091 58.000 -0.204 0.000 1.228 124 F CB -1.524 37.215 39.000 -0.435 0.000 1.862 124 F HN 0.359 nan 8.300 nan 0.000 0.271 125 V N -1.754 118.146 119.914 -0.024 0.000 3.013 125 V HA 0.124 4.244 4.120 -0.000 0.000 0.238 125 V C 1.135 176.947 176.094 -0.471 0.000 1.161 125 V CA 0.934 63.063 62.300 -0.285 0.000 1.170 125 V CB -0.005 31.624 31.823 -0.322 0.000 0.917 125 V HN 0.224 nan 8.190 nan 0.000 0.478 126 H N -0.077 118.859 119.070 -0.223 0.000 2.517 126 H HA 0.647 5.203 4.556 -0.000 0.000 0.346 126 H C 0.298 175.600 175.328 -0.044 0.000 1.222 126 H CA 0.360 56.309 56.048 -0.164 0.000 1.314 126 H CB 1.615 31.209 29.762 -0.279 0.000 1.609 126 H HN 0.304 nan 8.280 nan 0.000 0.571 127 S N -0.109 115.660 115.700 0.114 0.000 3.914 127 S HA -0.148 4.322 4.470 -0.000 0.000 0.674 127 S C -0.275 174.003 174.600 -0.537 0.000 1.528 127 S CA 0.525 58.679 58.200 -0.076 0.000 1.636 127 S CB -0.585 62.662 63.200 0.079 0.000 0.356 127 S HN 0.912 nan 8.310 nan 0.000 1.280 128 S N -0.721 114.582 115.700 -0.661 0.000 2.596 128 S HA 0.751 5.220 4.470 -0.000 0.000 0.270 128 S C 0.771 175.187 174.600 -0.307 0.000 1.155 128 S CA 0.493 58.390 58.200 -0.506 0.000 0.827 128 S CB 1.261 64.371 63.200 -0.150 0.000 1.130 128 S HN 1.944 nan 8.310 nan 0.000 0.467 129 A N 1.868 124.666 122.820 -0.037 0.000 2.024 129 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 129 A C 2.106 179.780 177.584 0.150 0.000 1.164 129 A CA 2.439 54.567 52.037 0.152 0.000 0.643 129 A CB -1.207 17.896 19.000 0.171 0.000 0.806 129 A HN 1.575 nan 8.150 nan 0.000 0.451 130 S N -0.733 115.006 115.700 0.066 0.000 2.558 130 S HA 0.135 4.605 4.470 -0.000 0.000 0.217 130 S C 0.756 175.391 174.600 0.059 0.000 0.975 130 S CA 0.344 58.580 58.200 0.060 0.000 0.912 130 S CB -0.414 62.797 63.200 0.018 0.000 0.776 130 S HN 0.284 nan 8.310 nan 0.000 0.526 131 S N 2.549 118.293 115.700 0.073 0.000 2.552 131 S HA 0.106 4.575 4.470 -0.000 0.000 0.289 131 S C 1.199 175.832 174.600 0.056 0.000 1.304 131 S CA 0.014 58.264 58.200 0.082 0.000 1.063 131 S CB 0.810 64.105 63.200 0.157 0.000 0.848 131 S HN 0.522 nan 8.310 nan 0.000 0.499 132 T N 3.447 118.003 114.554 0.004 0.000 2.821 132 T HA -0.120 4.229 4.350 -0.000 0.000 0.267 132 T C 1.896 176.536 174.700 -0.101 0.000 1.046 132 T CA 1.543 63.622 62.100 -0.034 0.000 1.139 132 T CB -0.501 68.339 68.868 -0.046 0.000 0.871 132 T HN 0.787 nan 8.240 nan 0.000 0.454 133 I N -1.502 118.965 120.570 -0.172 0.000 2.264 133 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 133 I C 2.064 177.899 176.117 -0.469 0.000 1.111 133 I CA 1.689 62.770 61.300 -0.365 0.000 1.382 133 I CB -0.654 37.045 38.000 -0.503 0.000 1.060 133 I HN 0.123 nan 8.210 nan 0.000 0.418 134 Y N 1.000 121.268 120.300 -0.053 0.000 2.347 134 Y HA -0.042 4.508 4.550 -0.000 0.000 0.294 134 Y C 2.467 178.264 175.900 -0.172 0.000 1.117 134 Y CA 0.888 58.943 58.100 -0.075 0.000 1.184 134 Y CB -0.775 37.773 38.460 0.146 0.000 1.047 134 Y HN 0.257 nan 8.280 nan 0.000 0.546 135 D N -0.447 119.989 120.400 0.060 0.000 2.123 135 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 135 D C 2.307 178.529 176.300 -0.130 0.000 0.992 135 D CA 1.637 55.670 54.000 0.056 0.000 0.833 135 D CB 0.116 40.994 40.800 0.131 0.000 0.954 135 D HN 0.317 nan 8.370 nan 0.000 0.455 136 S N -0.301 115.308 115.700 -0.152 0.000 2.356 136 S HA -0.169 4.300 4.470 -0.000 0.000 0.223 136 S C 2.090 176.501 174.600 -0.316 0.000 1.032 136 S CA 0.839 58.923 58.200 -0.193 0.000 1.005 136 S CB -0.427 62.669 63.200 -0.173 0.000 0.867 136 S HN 0.257 nan 8.310 nan 0.000 0.449 137 L N 1.516 122.489 121.223 -0.416 0.000 2.012 137 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 137 L C 2.557 178.825 176.870 -1.004 0.000 1.073 137 L CA 1.957 56.380 54.840 -0.695 0.000 0.748 137 L CB -1.139 40.484 42.059 -0.728 0.000 0.891 137 L HN 0.475 nan 8.230 nan 0.000 0.431 138 C N -0.732 118.018 119.300 -0.916 0.000 2.425 138 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 138 C C 2.776 177.327 174.990 -0.731 0.000 1.280 138 C CA 0.733 59.170 59.018 -0.967 0.000 1.744 138 C CB -1.049 25.903 27.740 -1.314 0.000 1.989 138 C HN 0.502 nan 8.230 nan 0.000 0.491 139 R N 0.460 120.607 120.500 -0.589 0.000 2.075 139 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 139 R C 2.367 178.578 176.300 -0.149 0.000 1.126 139 R CA 1.313 57.267 56.100 -0.243 0.000 0.963 139 R CB -0.329 29.905 30.300 -0.111 0.000 0.858 139 R HN 0.335 nan 8.270 nan 0.000 0.435 140 R N 0.402 120.779 120.500 -0.205 0.000 2.115 140 R HA -0.087 4.252 4.340 -0.000 0.000 0.230 140 R C 1.694 178.020 176.300 0.044 0.000 1.111 140 R CA 1.426 57.473 56.100 -0.088 0.000 0.976 140 R CB -0.443 29.794 30.300 -0.104 0.000 0.870 140 R HN 0.086 nan 8.270 nan 0.000 0.445 141 F N -0.266 119.577 119.950 -0.178 0.000 2.186 141 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 141 F C 2.281 178.015 175.800 -0.110 0.000 1.090 141 F CA 0.626 58.528 58.000 -0.163 0.000 1.307 141 F CB -0.936 37.934 39.000 -0.217 0.000 1.019 141 F HN -0.139 nan 8.300 nan 0.000 0.489 142 V N 0.227 120.200 119.914 0.098 0.000 2.287 142 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 142 V C 2.336 178.457 176.094 0.045 0.000 1.053 142 V CA 1.886 64.226 62.300 0.066 0.000 1.027 142 V CB -0.647 31.218 31.823 0.069 0.000 0.646 142 V HN 0.262 nan 8.190 nan 0.000 0.447 143 K N -0.650 119.774 120.400 0.039 0.000 2.097 143 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 143 K C 2.075 178.693 176.600 0.030 0.000 1.049 143 K CA 1.125 57.431 56.287 0.031 0.000 0.933 143 K CB -0.326 32.192 32.500 0.030 0.000 0.717 143 K HN 0.203 nan 8.250 nan 0.000 0.442 144 L N 1.004 122.251 121.223 0.041 0.000 2.046 144 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 144 L C 2.263 179.119 176.870 -0.022 0.000 1.077 144 L CA 1.908 56.759 54.840 0.017 0.000 0.747 144 L CB -0.467 41.612 42.059 0.033 0.000 0.896 144 L HN 0.196 nan 8.230 nan 0.000 0.432 145 S N -2.885 112.799 115.700 -0.027 0.000 2.502 145 S HA 0.045 4.515 4.470 -0.000 0.000 0.215 145 S C 0.744 175.337 174.600 -0.011 0.000 1.009 145 S CA -0.282 57.882 58.200 -0.060 0.000 0.908 145 S CB 0.122 63.266 63.200 -0.093 0.000 0.801 145 S HN 0.308 nan 8.310 nan 0.000 0.505 146 K N 1.129 121.533 120.400 0.007 0.000 3.069 146 K HA -0.120 4.200 4.320 -0.000 0.000 0.267 146 K C 0.490 177.102 176.600 0.020 0.000 1.082 146 K CA 0.877 57.169 56.287 0.010 0.000 0.782 146 K CB -2.508 29.998 32.500 0.011 0.000 1.230 146 K HN 0.652 nan 8.250 nan 0.000 0.488 147 G N -0.811 108.017 108.800 0.047 0.000 3.217 147 G HA2 0.655 4.615 3.960 -0.000 0.000 0.213 147 G HA3 0.655 4.615 3.960 -0.000 0.000 0.213 147 G C -0.751 174.190 174.900 0.067 0.000 1.294 147 G CA -0.447 44.724 45.100 0.120 0.000 0.987 147 G HN 0.018 nan 8.290 nan 0.000 0.584 148 V N 0.118 120.146 119.914 0.190 0.000 2.459 148 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 148 V C -0.298 175.940 176.094 0.240 0.000 1.029 148 V CA -0.579 61.839 62.300 0.198 0.000 0.874 148 V CB 1.462 33.430 31.823 0.241 0.000 0.985 148 V HN 0.427 nan 8.190 nan 0.000 0.438 149 V N 5.145 125.218 119.914 0.264 0.000 2.435 149 V HA 0.487 4.607 4.120 -0.000 0.000 0.290 149 V C -0.240 176.075 176.094 0.367 0.000 1.030 149 V CA -0.574 61.895 62.300 0.281 0.000 0.881 149 V CB 1.932 33.867 31.823 0.186 0.000 0.983 149 V HN 0.595 nan 8.190 nan 0.000 0.445 150 V N 3.692 123.785 119.914 0.299 0.000 2.349 150 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 150 V C 0.167 176.384 176.094 0.205 0.000 1.014 150 V CA -0.191 62.269 62.300 0.267 0.000 0.826 150 V CB 1.583 33.555 31.823 0.249 0.000 1.009 150 V HN 0.867 nan 8.190 nan 0.000 0.431 151 S N 4.522 120.392 115.700 0.282 0.000 2.438 151 S HA 0.599 5.069 4.470 -0.000 0.000 0.293 151 S C -0.421 174.265 174.600 0.143 0.000 1.141 151 S CA -0.430 57.933 58.200 0.273 0.000 1.080 151 S CB 1.119 64.600 63.200 0.468 0.000 0.978 151 S HN 0.459 nan 8.310 nan 0.000 0.479 152 V N 5.893 125.828 119.914 0.035 0.000 2.383 152 V HA 0.290 4.409 4.120 -0.000 0.000 0.275 152 V C 0.409 176.604 176.094 0.168 0.000 1.036 152 V CA -0.838 61.501 62.300 0.065 0.000 0.889 152 V CB 1.009 32.847 31.823 0.025 0.000 0.985 152 V HN 0.865 nan 8.190 nan 0.000 0.459 153 N N 4.483 123.246 118.700 0.106 0.000 3.178 153 N HA 0.169 4.909 4.740 -0.000 0.000 0.300 153 N C -0.300 175.223 175.510 0.023 0.000 1.242 153 N CA -0.343 52.739 53.050 0.052 0.000 1.192 153 N CB -0.327 38.170 38.487 0.016 0.000 1.463 153 N HN 0.662 nan 8.380 nan 0.000 0.539 154 Y N -0.727 119.622 120.300 0.081 0.000 2.457 154 Y HA 0.282 4.832 4.550 -0.000 0.000 0.341 154 Y C 0.638 176.537 175.900 -0.002 0.000 1.240 154 Y CA -1.065 57.053 58.100 0.030 0.000 1.437 154 Y CB 0.507 38.977 38.460 0.017 0.000 1.328 154 Y HN 0.031 nan 8.280 nan 0.000 0.588 155 R N 3.115 123.669 120.500 0.090 0.000 2.537 155 R HA 0.235 4.575 4.340 -0.000 0.000 0.280 155 R C -0.352 176.028 176.300 0.134 0.000 1.058 155 R CA -0.132 55.919 56.100 -0.081 0.000 1.057 155 R CB 0.418 30.458 30.300 -0.433 0.000 0.973 155 R HN 0.756 nan 8.270 nan 0.000 0.438 156 R N 1.228 121.812 120.500 0.141 0.000 2.668 156 R HA 0.449 4.789 4.340 -0.000 0.000 0.279 156 R C -0.278 176.161 176.300 0.231 0.000 0.976 156 R CA -0.708 55.504 56.100 0.187 0.000 0.978 156 R CB 1.627 31.953 30.300 0.043 0.000 1.133 156 R HN 0.598 nan 8.270 nan 0.000 0.484 157 A N 2.627 125.563 122.820 0.193 0.000 2.296 157 A HA 0.268 4.588 4.320 -0.000 0.000 0.264 157 A C -1.636 175.936 177.584 -0.020 0.000 1.097 157 A CA -1.238 50.871 52.037 0.119 0.000 0.811 157 A CB -0.122 18.984 19.000 0.177 0.000 1.072 157 A HN 0.602 nan 8.150 nan 0.000 0.495 158 P HA -0.031 nan 4.420 nan 0.000 0.233 158 P C 0.367 177.636 177.300 -0.050 0.000 1.167 158 P CA 0.901 63.972 63.100 -0.048 0.000 0.770 158 P CB 0.198 31.853 31.700 -0.074 0.000 0.837 159 E N -0.759 119.412 120.200 -0.048 0.000 2.204 159 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 159 E C 0.047 176.414 176.600 -0.389 0.000 0.989 159 E CA 0.989 57.276 56.400 -0.188 0.000 0.824 159 E CB -0.610 28.974 29.700 -0.193 0.000 0.756 159 E HN 0.553 nan 8.360 nan 0.000 0.477 160 H N -0.231 118.848 119.070 0.014 0.000 2.860 160 H HA 0.380 4.936 4.556 -0.000 0.000 0.312 160 H C -0.363 174.966 175.328 0.003 0.000 0.995 160 H CA -0.605 55.449 56.048 0.009 0.000 1.311 160 H CB 0.926 30.713 29.762 0.041 0.000 1.478 160 H HN -0.125 nan 8.280 nan 0.000 0.508 161 R N 0.905 121.399 120.500 -0.009 0.000 2.580 161 R HA 0.154 4.494 4.340 -0.000 0.000 0.267 161 R C -0.347 175.742 176.300 -0.352 0.000 1.125 161 R CA -0.975 55.013 56.100 -0.187 0.000 1.188 161 R CB 0.739 30.905 30.300 -0.222 0.000 1.155 161 R HN 0.566 nan 8.270 nan 0.000 0.586 162 Y N 2.850 122.497 120.300 -1.089 0.000 2.987 162 Y HA -0.069 4.480 4.550 -0.000 0.000 0.339 162 Y C -1.631 174.019 175.900 -0.418 0.000 1.272 162 Y CA -0.632 56.854 58.100 -1.023 0.000 1.562 162 Y CB 0.576 38.325 38.460 -1.184 0.000 1.253 162 Y HN 0.399 nan 8.280 nan 0.000 0.604 163 P HA 0.184 nan 4.420 nan 0.000 0.266 163 P C 0.575 177.616 177.300 -0.431 0.000 1.561 163 P CA 0.116 62.563 63.100 -1.089 0.000 1.089 163 P CB -0.281 30.795 31.700 -1.041 0.000 1.534 164 C N 0.454 119.611 119.300 -0.238 0.000 2.413 164 C HA -0.102 4.358 4.460 -0.000 0.000 0.276 164 C C 2.968 177.949 174.990 -0.016 0.000 1.236 164 C CA 1.649 60.626 59.018 -0.069 0.000 1.735 164 C CB -1.594 26.157 27.740 0.018 0.000 2.031 164 C HN 0.350 nan 8.230 nan 0.000 0.474 165 A N -0.582 122.235 122.820 -0.006 0.000 1.902 165 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 165 A C 1.899 179.464 177.584 -0.031 0.000 1.181 165 A CA 1.642 53.661 52.037 -0.030 0.000 0.623 165 A CB -1.004 17.898 19.000 -0.164 0.000 0.818 165 A HN 0.759 nan 8.150 nan 0.000 0.443 166 Y N 0.139 120.422 120.300 -0.030 0.000 2.181 166 Y HA -0.233 4.316 4.550 -0.000 0.000 0.288 166 Y C 2.345 178.256 175.900 0.018 0.000 1.146 166 Y CA 0.497 58.566 58.100 -0.051 0.000 1.164 166 Y CB -0.275 38.157 38.460 -0.047 0.000 0.982 166 Y HN 0.284 nan 8.280 nan 0.000 0.515 167 D N 0.287 120.783 120.400 0.160 0.000 2.117 167 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 167 D C 1.523 177.956 176.300 0.222 0.000 0.987 167 D CA 1.405 55.509 54.000 0.174 0.000 0.829 167 D CB -0.465 40.385 40.800 0.084 0.000 0.961 167 D HN 0.361 nan 8.370 nan 0.000 0.460 168 D N 0.051 120.551 120.400 0.167 0.000 2.144 168 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 168 D C 2.167 178.631 176.300 0.274 0.000 0.984 168 D CA 1.290 55.403 54.000 0.188 0.000 0.834 168 D CB -0.599 40.310 40.800 0.182 0.000 0.955 168 D HN 0.284 nan 8.370 nan 0.000 0.465 169 G N 0.033 108.998 108.800 0.275 0.000 2.402 169 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 169 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 169 G C 1.516 176.665 174.900 0.414 0.000 1.162 169 G CA 0.349 45.682 45.100 0.388 0.000 0.777 169 G HN 0.315 nan 8.290 nan 0.000 0.539 170 W N 1.610 122.996 121.300 0.144 0.000 2.333 170 W HA -0.189 4.471 4.660 -0.000 0.000 0.316 170 W C 2.418 179.027 176.519 0.149 0.000 1.215 170 W CA 1.876 59.298 57.345 0.128 0.000 1.278 170 W CB -0.456 29.056 29.460 0.088 0.000 1.154 170 W HN 0.230 nan 8.180 nan 0.000 0.486 171 T N 1.234 115.890 114.554 0.169 0.000 2.685 171 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 171 T C 1.897 176.636 174.700 0.066 0.000 1.034 171 T CA 2.279 64.415 62.100 0.059 0.000 1.149 171 T CB -0.747 68.188 68.868 0.112 0.000 0.860 171 T HN 0.293 nan 8.240 nan 0.000 0.449 172 A N 1.018 123.922 122.820 0.139 0.000 1.898 172 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 172 A C 2.230 179.919 177.584 0.175 0.000 1.181 172 A CA 1.153 53.296 52.037 0.177 0.000 0.620 172 A CB -0.733 18.383 19.000 0.193 0.000 0.819 172 A HN 0.399 nan 8.150 nan 0.000 0.442 173 L N 0.162 121.433 121.223 0.080 0.000 2.012 173 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 173 L C 2.185 178.956 176.870 -0.164 0.000 1.073 173 L CA 2.328 57.150 54.840 -0.030 0.000 0.748 173 L CB -0.706 41.305 42.059 -0.080 0.000 0.891 173 L HN 0.364 nan 8.230 nan 0.000 0.431 174 K N -1.489 118.692 120.400 -0.365 0.000 2.032 174 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 174 K C 1.963 178.513 176.600 -0.084 0.000 1.048 174 K CA 2.122 58.211 56.287 -0.330 0.000 0.927 174 K CB -0.693 31.553 32.500 -0.423 0.000 0.712 174 K HN 0.515 nan 8.250 nan 0.000 0.441 175 W N 1.497 122.716 121.300 -0.135 0.000 2.335 175 W HA -0.243 4.417 4.660 -0.000 0.000 0.311 175 W C 1.785 178.280 176.519 -0.040 0.000 1.213 175 W CA 1.274 58.587 57.345 -0.054 0.000 1.274 175 W CB -0.368 29.090 29.460 -0.002 0.000 1.148 175 W HN -0.240 nan 8.180 nan 0.000 0.498 176 V N 1.069 121.047 119.914 0.107 0.000 2.287 176 V HA -0.376 3.744 4.120 -0.000 0.000 0.248 176 V C 2.372 178.337 176.094 -0.215 0.000 1.053 176 V CA 2.115 64.357 62.300 -0.097 0.000 1.027 176 V CB -0.883 31.009 31.823 0.114 0.000 0.646 176 V HN 0.175 nan 8.190 nan 0.000 0.447 177 M N 0.691 120.199 119.600 -0.153 0.000 2.267 177 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 177 M C 2.235 178.423 176.300 -0.186 0.000 1.063 177 M CA 2.096 57.303 55.300 -0.155 0.000 1.090 177 M CB -1.411 31.105 32.600 -0.141 0.000 1.392 177 M HN 0.638 nan 8.290 nan 0.000 0.422 178 S N -1.196 114.357 115.700 -0.245 0.000 2.575 178 S HA 0.097 4.567 4.470 -0.000 0.000 0.215 178 S C 0.562 174.973 174.600 -0.315 0.000 0.966 178 S CA -0.291 57.765 58.200 -0.240 0.000 0.911 178 S CB 0.120 63.197 63.200 -0.206 0.000 0.780 178 S HN 0.325 nan 8.310 nan 0.000 0.514 179 Q N 1.830 121.380 119.800 -0.418 0.000 2.331 179 Q HA 0.381 4.721 4.340 -0.000 0.000 0.257 179 Q C -2.106 173.748 176.000 -0.243 0.000 0.957 179 Q CA -2.404 53.147 55.803 -0.421 0.000 0.923 179 Q CB 1.330 29.669 28.738 -0.665 0.000 1.212 179 Q HN 0.138 nan 8.270 nan 0.000 0.443 180 P HA -0.203 nan 4.420 nan 0.000 0.215 180 P C 1.414 178.669 177.300 -0.076 0.000 1.157 180 P CA 1.952 64.987 63.100 -0.108 0.000 0.874 180 P CB -0.081 31.568 31.700 -0.085 0.000 0.790 181 F N -1.304 118.596 119.950 -0.082 0.000 2.287 181 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 181 F C 2.047 177.889 175.800 0.070 0.000 1.069 181 F CA 1.504 59.490 58.000 -0.024 0.000 1.372 181 F CB -1.609 37.353 39.000 -0.064 0.000 1.056 181 F HN -0.092 nan 8.300 nan 0.000 0.523 182 M N -0.599 119.003 119.600 0.004 0.000 2.562 182 M HA 0.084 4.564 4.480 -0.000 0.000 0.257 182 M C 1.052 177.330 176.300 -0.037 0.000 1.099 182 M CA 0.395 55.737 55.300 0.070 0.000 1.099 182 M CB -0.667 31.898 32.600 -0.059 0.000 1.427 182 M HN 0.367 nan 8.290 nan 0.000 0.489 191 R N 1.593 121.966 120.500 -0.211 0.000 2.870 191 R HA 0.397 4.737 4.340 -0.000 0.000 0.254 191 R C -0.693 175.538 176.300 -0.114 0.000 1.392 191 R CA -0.234 55.766 56.100 -0.166 0.000 1.322 191 R CB 0.453 30.674 30.300 -0.131 0.000 1.205 191 R HN 0.393 nan 8.270 nan 0.000 0.597 192 V N 4.134 123.941 119.914 -0.177 0.000 2.465 192 V HA 0.332 4.452 4.120 -0.000 0.000 0.279 192 V C -0.095 175.854 176.094 -0.242 0.000 1.045 192 V CA -0.200 62.049 62.300 -0.084 0.000 0.938 192 V CB 0.728 32.521 31.823 -0.050 0.000 0.986 192 V HN 0.410 nan 8.190 nan 0.000 0.467 193 F N 4.431 124.387 119.950 0.010 0.000 2.495 193 F HA 0.632 5.159 4.527 -0.000 0.000 0.327 193 F C -0.038 175.806 175.800 0.073 0.000 1.103 193 F CA -0.663 57.361 58.000 0.039 0.000 0.949 193 F CB 1.657 40.679 39.000 0.036 0.000 1.142 193 F HN 0.192 nan 8.300 nan 0.000 0.457 194 L N 3.063 124.434 121.223 0.247 0.000 2.309 194 L HA 0.724 5.064 4.340 -0.000 0.000 0.282 194 L C -0.283 176.736 176.870 0.248 0.000 1.036 194 L CA -0.374 54.615 54.840 0.249 0.000 0.806 194 L CB 1.713 43.915 42.059 0.238 0.000 1.220 194 L HN 0.766 nan 8.230 nan 0.000 0.429 195 S N 1.085 116.938 115.700 0.255 0.000 2.596 195 S HA 0.988 5.458 4.470 -0.000 0.000 0.270 195 S C -0.642 174.059 174.600 0.169 0.000 1.155 195 S CA -0.425 57.910 58.200 0.225 0.000 0.827 195 S CB 2.359 65.704 63.200 0.242 0.000 1.130 195 S HN 0.981 nan 8.310 nan 0.000 0.467 196 G N 0.541 109.389 108.800 0.081 0.000 2.411 196 G HA2 0.491 4.451 3.960 -0.000 0.000 0.295 196 G HA3 0.491 4.451 3.960 -0.000 0.000 0.295 196 G C -2.443 172.394 174.900 -0.105 0.000 1.542 196 G CA -0.460 44.518 45.100 -0.203 0.000 0.814 196 G HN 0.995 nan 8.290 nan 0.000 0.557 197 D N -0.495 119.816 120.400 -0.148 0.000 2.299 197 D HA 0.747 5.387 4.640 -0.000 0.000 0.243 197 D C 0.788 176.992 176.300 -0.160 0.000 0.982 197 D CA 0.373 54.306 54.000 -0.111 0.000 0.924 197 D CB 1.727 42.524 40.800 -0.006 0.000 1.238 197 D HN 1.306 nan 8.370 nan 0.000 0.484 198 S N 1.543 117.158 115.700 -0.140 0.000 3.949 198 S HA -0.353 4.117 4.470 -0.000 0.000 0.626 198 S C 1.648 175.993 174.600 -0.425 0.000 2.168 198 S CA 2.863 60.934 58.200 -0.215 0.000 4.124 198 S CB -1.897 61.213 63.200 -0.150 0.000 0.220 198 S HN 1.290 nan 8.310 nan 0.000 0.750 199 S N 1.313 116.632 115.700 -0.635 0.000 2.402 199 S HA -0.019 4.451 4.470 -0.000 0.000 0.233 199 S C 2.131 176.186 174.600 -0.908 0.000 1.030 199 S CA 2.064 59.567 58.200 -1.162 0.000 1.003 199 S CB -1.645 60.386 63.200 -1.949 0.000 0.813 199 S HN 1.708 nan 8.310 nan 0.000 0.477 200 G N 1.005 109.429 108.800 -0.626 0.000 2.443 200 G HA2 0.191 4.151 3.960 -0.000 0.000 0.219 200 G HA3 0.191 4.151 3.960 -0.000 0.000 0.219 200 G C 1.327 176.021 174.900 -0.343 0.000 1.131 200 G CA 0.494 45.285 45.100 -0.514 0.000 0.775 200 G HN 0.658 nan 8.290 nan 0.000 0.547 201 G N 0.708 109.324 108.800 -0.307 0.000 2.430 201 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.216 201 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.216 201 G C 1.666 176.447 174.900 -0.199 0.000 1.146 201 G CA 0.946 45.929 45.100 -0.195 0.000 0.793 201 G HN 0.446 nan 8.290 nan 0.000 0.537 202 N N 1.155 119.658 118.700 -0.328 0.000 2.084 202 N HA -0.088 4.651 4.740 -0.000 0.000 0.190 202 N C 2.281 177.871 175.510 0.133 0.000 1.030 202 N CA 1.089 54.050 53.050 -0.148 0.000 0.849 202 N CB -0.241 38.211 38.487 -0.058 0.000 1.012 202 N HN 0.371 nan 8.380 nan 0.000 0.423 203 I N 1.254 121.784 120.570 -0.066 0.000 2.226 203 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 203 I C 2.568 178.500 176.117 -0.309 0.000 1.100 203 I CA 1.123 62.317 61.300 -0.177 0.000 1.374 203 I CB -0.397 37.164 38.000 -0.732 0.000 1.057 203 I HN 0.143 nan 8.210 nan 0.000 0.413 204 A N 0.371 123.048 122.820 -0.240 0.000 1.883 204 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 204 A C 2.194 179.817 177.584 0.066 0.000 1.186 204 A CA 2.310 54.341 52.037 -0.011 0.000 0.624 204 A CB -1.102 17.977 19.000 0.132 0.000 0.822 204 A HN 0.582 nan 8.150 nan 0.000 0.444 205 H N -0.852 118.241 119.070 0.037 0.000 2.289 205 H HA -0.212 4.343 4.556 -0.000 0.000 0.296 205 H C 2.042 177.363 175.328 -0.012 0.000 1.091 205 H CA 2.408 58.526 56.048 0.116 0.000 1.274 205 H CB -0.325 29.508 29.762 0.118 0.000 1.364 205 H HN 0.612 nan 8.280 nan 0.000 0.490 206 H N -0.813 118.176 119.070 -0.134 0.000 2.389 206 H HA -0.066 4.489 4.556 -0.000 0.000 0.299 206 H C 2.590 177.764 175.328 -0.255 0.000 1.081 206 H CA 1.382 57.223 56.048 -0.345 0.000 1.345 206 H CB -0.100 29.201 29.762 -0.768 0.000 1.393 206 H HN 0.299 nan 8.280 nan 0.000 0.520 207 V N 1.198 121.078 119.914 -0.056 0.000 2.358 207 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 207 V C 2.851 179.010 176.094 0.109 0.000 1.047 207 V CA 1.427 63.777 62.300 0.083 0.000 1.035 207 V CB -0.978 30.933 31.823 0.146 0.000 0.658 207 V HN 0.436 nan 8.190 nan 0.000 0.452 208 A N -0.136 122.707 122.820 0.038 0.000 1.908 208 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 208 A C 2.415 180.047 177.584 0.079 0.000 1.181 208 A CA 2.197 54.227 52.037 -0.012 0.000 0.627 208 A CB -0.719 18.163 19.000 -0.197 0.000 0.818 208 A HN 0.332 nan 8.150 nan 0.000 0.445 209 V N -0.111 119.851 119.914 0.080 0.000 2.295 209 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 209 V C 2.666 178.752 176.094 -0.012 0.000 1.049 209 V CA 2.408 64.734 62.300 0.043 0.000 1.024 209 V CB -0.782 30.924 31.823 -0.194 0.000 0.648 209 V HN 0.701 nan 8.190 nan 0.000 0.447 210 R N 0.172 120.616 120.500 -0.093 0.000 2.105 210 R HA -0.164 4.175 4.340 -0.000 0.000 0.239 210 R C 2.238 178.442 176.300 -0.161 0.000 1.135 210 R CA 1.716 57.665 56.100 -0.251 0.000 0.967 210 R CB -0.493 29.495 30.300 -0.520 0.000 0.861 210 R HN 0.492 nan 8.270 nan 0.000 0.442 211 A N 0.663 123.554 122.820 0.117 0.000 1.877 211 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 211 A C 2.400 180.075 177.584 0.152 0.000 1.186 211 A CA 1.654 53.875 52.037 0.307 0.000 0.620 211 A CB -1.017 18.157 19.000 0.291 0.000 0.822 211 A HN 0.538 nan 8.150 nan 0.000 0.443 212 A N 0.167 123.048 122.820 0.103 0.000 1.873 212 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 212 A C 1.802 179.431 177.584 0.074 0.000 1.193 212 A CA 2.162 54.258 52.037 0.099 0.000 0.629 212 A CB -0.876 18.223 19.000 0.166 0.000 0.826 212 A HN 0.460 nan 8.150 nan 0.000 0.447 213 D N -0.200 120.224 120.400 0.039 0.000 2.158 213 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 213 D C 1.253 177.565 176.300 0.020 0.000 0.995 213 D CA 1.448 55.452 54.000 0.007 0.000 0.846 213 D CB -0.222 40.547 40.800 -0.051 0.000 0.941 213 D HN 0.704 nan 8.370 nan 0.000 0.456 214 E N -0.524 119.705 120.200 0.048 0.000 2.496 214 E HA 0.312 4.662 4.350 -0.000 0.000 0.200 214 E C 0.438 177.114 176.600 0.128 0.000 1.016 214 E CA -0.171 56.288 56.400 0.097 0.000 0.962 214 E CB 0.611 30.401 29.700 0.150 0.000 1.071 214 E HN 0.122 nan 8.360 nan 0.000 0.457 215 G N 1.622 110.479 108.800 0.094 0.000 2.372 215 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.290 215 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.290 215 G C -0.084 174.866 174.900 0.084 0.000 0.965 215 G CA 0.146 45.291 45.100 0.074 0.000 1.263 215 G HN 0.171 nan 8.290 nan 0.000 0.498 216 V N 0.493 120.469 119.914 0.103 0.000 2.483 216 V HA 0.821 4.941 4.120 -0.000 0.000 0.297 216 V C 0.558 176.673 176.094 0.034 0.000 1.027 216 V CA -0.429 61.917 62.300 0.077 0.000 0.855 216 V CB 1.522 33.423 31.823 0.131 0.000 0.995 216 V HN 0.941 nan 8.190 nan 0.000 0.424 217 K N 3.413 123.806 120.400 -0.012 0.000 2.297 217 K HA 0.678 4.998 4.320 -0.000 0.000 0.286 217 K C -0.668 175.878 176.600 -0.091 0.000 1.053 217 K CA -0.194 56.063 56.287 -0.049 0.000 0.940 217 K CB 1.245 33.710 32.500 -0.058 0.000 1.019 217 K HN 0.548 nan 8.250 nan 0.000 0.475 218 V N 2.427 122.266 119.914 -0.125 0.000 2.487 218 V HA 0.108 4.228 4.120 -0.000 0.000 0.298 218 V C 1.017 176.928 176.094 -0.304 0.000 1.028 218 V CA -1.006 61.177 62.300 -0.196 0.000 0.860 218 V CB 1.299 33.034 31.823 -0.146 0.000 0.991 218 V HN 1.067 nan 8.190 nan 0.000 0.427 219 C N 3.456 122.431 119.300 -0.542 0.000 2.432 219 C HA 0.401 4.861 4.460 -0.000 0.000 0.282 219 C C 1.278 175.850 174.990 -0.697 0.000 1.388 219 C CA 0.711 59.281 59.018 -0.746 0.000 1.777 219 C CB -1.288 25.656 27.740 -1.327 0.000 1.882 219 C HN 1.066 nan 8.230 nan 0.000 0.520 220 G N -0.358 108.139 108.800 -0.505 0.000 2.377 220 G HA2 0.350 4.310 3.960 -0.000 0.000 0.297 220 G HA3 0.350 4.310 3.960 -0.000 0.000 0.297 220 G C -2.067 173.006 174.900 0.288 0.000 1.547 220 G CA -0.593 44.572 45.100 0.109 0.000 0.833 220 G HN 0.056 nan 8.290 nan 0.000 0.583 221 N N -0.464 118.419 118.700 0.305 0.000 2.362 221 N HA 0.698 5.438 4.740 -0.000 0.000 0.298 221 N C -0.720 174.849 175.510 0.099 0.000 1.048 221 N CA -0.464 52.697 53.050 0.185 0.000 0.858 221 N CB 1.972 40.516 38.487 0.094 0.000 1.218 221 N HN 0.460 nan 8.380 nan 0.000 0.488 222 I N 2.509 123.127 120.570 0.080 0.000 2.420 222 I HA 0.313 4.483 4.170 -0.000 0.000 0.282 222 I C -0.690 175.431 176.117 0.006 0.000 1.019 222 I CA -0.411 60.854 61.300 -0.059 0.000 1.130 222 I CB 1.113 39.061 38.000 -0.086 0.000 1.262 222 I HN 0.167 nan 8.210 nan 0.000 0.454 223 L N 7.142 128.364 121.223 -0.002 0.000 2.296 223 L HA 0.570 4.910 4.340 -0.000 0.000 0.286 223 L C -0.857 175.993 176.870 -0.034 0.000 1.023 223 L CA -0.763 54.084 54.840 0.011 0.000 0.812 223 L CB 1.663 43.768 42.059 0.078 0.000 1.223 223 L HN 0.451 nan 8.230 nan 0.000 0.421 224 L N 4.513 125.675 121.223 -0.102 0.000 2.318 224 L HA 0.402 4.742 4.340 -0.000 0.000 0.277 224 L C 0.173 176.977 176.870 -0.111 0.000 1.008 224 L CA -0.370 54.356 54.840 -0.191 0.000 0.846 224 L CB 0.969 42.681 42.059 -0.577 0.000 1.220 224 L HN 0.530 nan 8.230 nan 0.000 0.423 225 N N 1.716 120.432 118.700 0.027 0.000 2.714 225 N HA -0.205 4.535 4.740 -0.000 0.000 0.252 225 N C 0.229 175.720 175.510 -0.032 0.000 1.014 225 N CA 0.968 54.061 53.050 0.073 0.000 0.735 225 N CB -0.559 38.032 38.487 0.174 0.000 0.924 225 N HN 0.804 nan 8.380 nan 0.000 0.540 226 A N 0.212 122.974 122.820 -0.097 0.000 2.587 226 A HA 0.150 4.470 4.320 -0.000 0.000 0.233 226 A C 0.969 178.289 177.584 -0.440 0.000 1.049 226 A CA 0.262 52.114 52.037 -0.309 0.000 0.754 226 A CB 0.251 19.048 19.000 -0.339 0.000 0.977 226 A HN 0.466 nan 8.150 nan 0.000 0.509 227 M N 3.106 122.345 119.600 -0.600 0.000 2.080 227 M HA 0.645 5.125 4.480 -0.000 0.000 0.350 227 M C -1.814 174.291 176.300 -0.324 0.000 1.173 227 M CA 0.024 55.134 55.300 -0.318 0.000 1.052 227 M CB -0.126 32.306 32.600 -0.280 0.000 1.577 227 M HN 0.592 nan 8.290 nan 0.000 0.455 228 F N 2.272 122.465 119.950 0.404 0.000 2.603 228 F HA 0.891 5.418 4.527 -0.000 0.000 0.317 228 F C 0.470 176.441 175.800 0.285 0.000 1.066 228 F CA -0.762 57.434 58.000 0.328 0.000 0.941 228 F CB 2.367 41.408 39.000 0.069 0.000 1.291 228 F HN 0.630 nan 8.300 nan 0.000 0.472 229 G N -0.565 108.280 108.800 0.074 0.000 2.827 229 G HA2 0.727 4.687 3.960 -0.000 0.000 0.296 229 G HA3 0.727 4.687 3.960 -0.000 0.000 0.296 229 G C -1.431 173.366 174.900 -0.173 0.000 1.362 229 G CA -0.671 44.343 45.100 -0.144 0.000 0.809 229 G HN 0.995 nan 8.290 nan 0.000 0.522 230 G N -2.180 106.532 108.800 -0.148 0.000 2.601 230 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 230 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 230 G C 0.716 175.577 174.900 -0.066 0.000 1.456 230 G CA 1.027 46.066 45.100 -0.101 0.000 0.804 230 G HN 1.297 nan 8.290 nan 0.000 0.499 231 T N -2.972 111.551 114.554 -0.052 0.000 2.788 231 T HA 0.250 4.600 4.350 -0.000 0.000 0.268 231 T C 1.123 175.827 174.700 0.006 0.000 1.044 231 T CA 2.296 64.382 62.100 -0.023 0.000 1.139 231 T CB -0.549 68.306 68.868 -0.021 0.000 0.867 231 T HN 1.285 nan 8.240 nan 0.000 0.454 232 E N 1.965 122.170 120.200 0.009 0.000 2.319 232 E HA 0.525 4.875 4.350 -0.000 0.000 0.268 232 E C -0.027 176.597 176.600 0.041 0.000 1.050 232 E CA -0.981 55.434 56.400 0.024 0.000 0.878 232 E CB 0.312 30.024 29.700 0.020 0.000 1.066 232 E HN 0.322 nan 8.360 nan 0.000 0.406 233 R N 0.937 121.467 120.500 0.050 0.000 2.441 233 R HA 0.379 4.719 4.340 -0.000 0.000 0.284 233 R C 0.588 176.925 176.300 0.062 0.000 1.070 233 R CA -0.098 56.041 56.100 0.066 0.000 1.047 233 R CB 0.711 31.052 30.300 0.068 0.000 1.016 233 R HN 0.854 nan 8.270 nan 0.000 0.477 234 T N -2.412 112.187 114.554 0.075 0.000 2.881 234 T HA 0.138 4.488 4.350 -0.000 0.000 0.278 234 T C 1.165 175.907 174.700 0.070 0.000 0.982 234 T CA -0.811 61.331 62.100 0.071 0.000 0.989 234 T CB 1.565 70.482 68.868 0.082 0.000 1.058 234 T HN 0.493 nan 8.240 nan 0.000 0.529 235 E N 0.710 120.947 120.200 0.062 0.000 2.070 235 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 235 E C 2.256 178.898 176.600 0.070 0.000 1.004 235 E CA 2.139 58.575 56.400 0.059 0.000 0.805 235 E CB -0.574 29.156 29.700 0.051 0.000 0.744 235 E HN 0.818 nan 8.360 nan 0.000 0.451 236 S N 0.302 116.049 115.700 0.078 0.000 2.368 236 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 236 S C 1.904 176.567 174.600 0.104 0.000 1.030 236 S CA 1.328 59.581 58.200 0.089 0.000 0.999 236 S CB -0.418 62.838 63.200 0.093 0.000 0.844 236 S HN 0.296 nan 8.310 nan 0.000 0.459 237 E N 1.015 121.280 120.200 0.109 0.000 2.038 237 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 237 E C 2.650 179.313 176.600 0.106 0.000 1.000 237 E CA 1.534 58.006 56.400 0.120 0.000 0.803 237 E CB -0.149 29.627 29.700 0.126 0.000 0.750 237 E HN 0.460 nan 8.360 nan 0.000 0.448 238 R N 0.391 120.945 120.500 0.089 0.000 2.073 238 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 238 R C 2.336 178.681 176.300 0.074 0.000 1.134 238 R CA 1.616 57.762 56.100 0.076 0.000 0.952 238 R CB -0.952 29.386 30.300 0.064 0.000 0.850 238 R HN 0.318 nan 8.270 nan 0.000 0.433 239 R N 0.417 120.963 120.500 0.077 0.000 2.073 239 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 239 R C 1.901 178.256 176.300 0.092 0.000 1.134 239 R CA 1.812 57.958 56.100 0.077 0.000 0.952 239 R CB -0.226 30.120 30.300 0.077 0.000 0.850 239 R HN 0.339 nan 8.270 nan 0.000 0.433 240 L N 0.571 121.862 121.223 0.113 0.000 2.640 240 L HA 0.143 4.483 4.340 -0.000 0.000 0.230 240 L C 0.026 176.971 176.870 0.124 0.000 1.123 240 L CA -0.519 54.410 54.840 0.150 0.000 0.900 240 L CB 0.192 42.366 42.059 0.191 0.000 1.146 240 L HN 0.154 nan 8.230 nan 0.000 0.484 241 D N 1.176 121.637 120.400 0.101 0.000 2.581 241 D HA 0.109 4.749 4.640 -0.000 0.000 0.238 241 D C 1.353 177.687 176.300 0.056 0.000 1.145 241 D CA 1.505 55.561 54.000 0.093 0.000 0.866 241 D CB 0.680 41.533 40.800 0.088 0.000 1.151 241 D HN 0.330 nan 8.370 nan 0.000 0.500 242 G N 4.150 112.982 108.800 0.053 0.000 2.179 242 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 242 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 242 G C 1.229 176.081 174.900 -0.079 0.000 0.977 242 G CA 0.664 45.771 45.100 0.011 0.000 0.641 242 G HN 0.579 nan 8.290 nan 0.000 0.533 243 K N -1.033 119.285 120.400 -0.135 0.000 2.211 243 K HA 0.183 4.503 4.320 -0.000 0.000 0.201 243 K C 0.295 176.388 176.600 -0.845 0.000 1.052 243 K CA 0.876 56.906 56.287 -0.427 0.000 0.973 243 K CB 0.406 32.669 32.500 -0.395 0.000 0.766 243 K HN 0.487 nan 8.250 nan 0.000 0.466 244 Y N 0.103 120.287 120.300 -0.194 0.000 2.470 244 Y HA 0.192 4.742 4.550 -0.000 0.000 0.352 244 Y C -0.347 175.294 175.900 -0.432 0.000 0.967 244 Y CA -0.824 56.978 58.100 -0.496 0.000 1.121 244 Y CB -0.183 38.127 38.460 -0.250 0.000 1.149 244 Y HN 0.035 nan 8.280 nan 0.000 0.641 245 F N -2.730 117.269 119.950 0.083 0.000 2.504 245 F HA -0.330 4.197 4.527 -0.000 0.000 0.597 245 F C 0.053 175.884 175.800 0.052 0.000 0.505 245 F CA 0.244 58.256 58.000 0.020 0.000 1.106 245 F CB -1.195 37.800 39.000 -0.009 0.000 1.874 245 F HN -0.049 nan 8.300 nan 0.000 0.260 246 V N 0.835 120.894 119.914 0.242 0.000 2.547 246 V HA 0.698 4.818 4.120 -0.000 0.000 0.299 246 V C 0.305 176.500 176.094 0.168 0.000 1.040 246 V CA 0.006 62.431 62.300 0.210 0.000 0.913 246 V CB 1.769 33.721 31.823 0.215 0.000 0.992 246 V HN 0.263 nan 8.190 nan 0.000 0.449 247 T N 0.679 115.339 114.554 0.176 0.000 2.907 247 T HA 0.601 4.951 4.350 -0.000 0.000 0.292 247 T C 0.738 175.549 174.700 0.184 0.000 1.043 247 T CA -0.721 61.472 62.100 0.154 0.000 1.003 247 T CB 1.590 70.535 68.868 0.130 0.000 1.084 247 T HN 0.295 nan 8.240 nan 0.000 0.483 248 L N 0.705 122.029 121.223 0.168 0.000 2.131 248 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 248 L C 3.317 180.305 176.870 0.198 0.000 1.092 248 L CA 1.309 56.262 54.840 0.187 0.000 0.759 248 L CB -0.608 41.543 42.059 0.153 0.000 0.903 248 L HN 0.822 nan 8.230 nan 0.000 0.435 249 Q N 0.687 120.588 119.800 0.167 0.000 2.030 249 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 249 Q C 1.802 177.929 176.000 0.211 0.000 0.986 249 Q CA 2.281 58.185 55.803 0.168 0.000 0.843 249 Q CB -0.424 28.389 28.738 0.125 0.000 0.904 249 Q HN 0.912 nan 8.270 nan 0.000 0.420 250 D N -0.826 119.699 120.400 0.208 0.000 2.149 250 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 250 D C 1.948 178.485 176.300 0.396 0.000 0.972 250 D CA 1.106 55.250 54.000 0.241 0.000 0.835 250 D CB -0.344 40.621 40.800 0.275 0.000 0.966 250 D HN 0.153 nan 8.370 nan 0.000 0.476 251 R N 0.794 121.523 120.500 0.382 0.000 2.094 251 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 251 R C 1.725 178.291 176.300 0.445 0.000 1.137 251 R CA 1.644 57.987 56.100 0.406 0.000 0.943 251 R CB -1.121 29.399 30.300 0.367 0.000 0.850 251 R HN 0.386 nan 8.270 nan 0.000 0.433 252 D N -0.724 119.908 120.400 0.387 0.000 2.149 252 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 252 D C 1.719 178.199 176.300 0.299 0.000 0.990 252 D CA 0.794 55.007 54.000 0.354 0.000 0.839 252 D CB -0.426 40.520 40.800 0.245 0.000 0.948 252 D HN 0.316 nan 8.370 nan 0.000 0.460 253 W N 0.371 121.707 121.300 0.061 0.000 2.355 253 W HA -0.240 4.420 4.660 -0.000 0.000 0.309 253 W C 2.012 178.453 176.519 -0.130 0.000 1.206 253 W CA 1.381 58.674 57.345 -0.086 0.000 1.284 253 W CB -0.473 28.849 29.460 -0.231 0.000 1.145 253 W HN 0.007 nan 8.180 nan 0.000 0.502 254 Y N -1.566 118.972 120.300 0.397 0.000 2.200 254 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 254 Y C 2.173 178.061 175.900 -0.020 0.000 1.137 254 Y CA 1.714 59.920 58.100 0.178 0.000 1.163 254 Y CB -1.134 37.370 38.460 0.075 0.000 0.988 254 Y HN -0.081 nan 8.280 nan 0.000 0.518 255 W N 0.526 121.980 121.300 0.256 0.000 2.358 255 W HA -0.185 4.475 4.660 -0.000 0.000 0.303 255 W C 2.540 179.034 176.519 -0.041 0.000 1.208 255 W CA 1.222 58.636 57.345 0.115 0.000 1.274 255 W CB -0.217 29.309 29.460 0.111 0.000 1.138 255 W HN -0.097 nan 8.180 nan 0.000 0.515 256 K N 0.494 120.952 120.400 0.098 0.000 2.097 256 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 256 K C 2.163 178.628 176.600 -0.226 0.000 1.049 256 K CA 1.454 57.679 56.287 -0.104 0.000 0.933 256 K CB -0.322 32.058 32.500 -0.200 0.000 0.717 256 K HN 0.086 nan 8.250 nan 0.000 0.442 257 A N 0.055 122.675 122.820 -0.333 0.000 1.933 257 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 257 A C 2.003 179.512 177.584 -0.125 0.000 1.175 257 A CA 1.299 53.124 52.037 -0.354 0.000 0.628 257 A CB -0.646 18.054 19.000 -0.500 0.000 0.814 257 A HN 0.543 nan 8.150 nan 0.000 0.444 258 Y N 0.033 120.213 120.300 -0.199 0.000 2.262 258 Y HA 0.298 4.848 4.550 -0.000 0.000 0.295 258 Y C 0.783 176.533 175.900 -0.250 0.000 1.121 258 Y CA -0.147 57.788 58.100 -0.275 0.000 1.144 258 Y CB -0.275 37.838 38.460 -0.578 0.000 1.043 258 Y HN 0.134 nan 8.280 nan 0.000 0.528 259 L N 2.357 123.392 121.223 -0.313 0.000 2.467 259 L HA 0.157 4.497 4.340 -0.000 0.000 0.270 259 L C -1.991 174.642 176.870 -0.396 0.000 1.205 259 L CA -1.903 52.646 54.840 -0.485 0.000 0.828 259 L CB -0.178 41.691 42.059 -0.317 0.000 1.101 259 L HN 0.029 nan 8.230 nan 0.000 0.479 260 P HA -0.071 nan 4.420 nan 0.000 0.264 260 P C 0.666 177.862 177.300 -0.173 0.000 1.179 260 P CA 0.209 63.171 63.100 -0.230 0.000 0.763 260 P CB 0.517 32.112 31.700 -0.176 0.000 0.806 261 E N 1.366 121.488 120.200 -0.128 0.000 2.147 261 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 261 E C 1.322 177.872 176.600 -0.082 0.000 1.005 261 E CA 1.972 58.310 56.400 -0.104 0.000 0.810 261 E CB -0.925 28.725 29.700 -0.083 0.000 0.736 261 E HN 0.710 nan 8.360 nan 0.000 0.460 262 D N -0.539 119.819 120.400 -0.070 0.000 2.323 262 D HA 0.113 4.753 4.640 -0.000 0.000 0.209 262 D C 0.996 177.268 176.300 -0.047 0.000 0.973 262 D CA 0.632 54.603 54.000 -0.049 0.000 0.874 262 D CB -0.141 40.638 40.800 -0.034 0.000 0.930 262 D HN 0.330 nan 8.370 nan 0.000 0.521 263 A N 1.221 124.001 122.820 -0.067 0.000 2.272 263 A HA 0.420 4.740 4.320 -0.000 0.000 0.275 263 A C -0.047 177.504 177.584 -0.055 0.000 1.096 263 A CA -0.305 51.701 52.037 -0.052 0.000 0.822 263 A CB 0.582 19.517 19.000 -0.110 0.000 1.088 263 A HN 0.268 nan 8.150 nan 0.000 0.495 264 D N -1.623 118.754 120.400 -0.038 0.000 2.687 264 D HA 0.381 5.021 4.640 -0.000 0.000 0.264 264 D C 0.350 176.608 176.300 -0.071 0.000 1.091 264 D CA -0.741 53.233 54.000 -0.044 0.000 1.123 264 D CB 0.552 41.332 40.800 -0.032 0.000 1.407 264 D HN 0.328 nan 8.370 nan 0.000 0.591 265 R N -0.829 119.611 120.500 -0.099 0.000 2.323 265 R HA 0.061 4.401 4.340 -0.000 0.000 0.198 265 R C -0.100 176.082 176.300 -0.196 0.000 0.988 265 R CA 0.413 56.382 56.100 -0.219 0.000 1.041 265 R CB -0.087 30.061 30.300 -0.253 0.000 0.926 265 R HN 0.395 nan 8.270 nan 0.000 0.476 266 D N -0.335 120.002 120.400 -0.104 0.000 2.325 266 D HA -0.043 4.597 4.640 -0.000 0.000 0.225 266 D C 0.129 176.386 176.300 -0.072 0.000 1.096 266 D CA 0.262 54.210 54.000 -0.086 0.000 0.844 266 D CB -0.093 40.670 40.800 -0.063 0.000 0.925 266 D HN 0.188 nan 8.370 nan 0.000 0.513 267 H N 2.141 121.104 119.070 -0.178 0.000 2.928 267 H HA -0.000 4.556 4.556 -0.000 0.000 0.338 267 H C -1.451 173.769 175.328 -0.181 0.000 1.047 267 H CA -0.861 55.069 56.048 -0.197 0.000 1.435 267 H CB 1.618 31.225 29.762 -0.259 0.000 1.428 267 H HN -0.098 nan 8.280 nan 0.000 0.590 268 P HA -0.129 nan 4.420 nan 0.000 0.221 268 P C 1.062 178.446 177.300 0.140 0.000 1.145 268 P CA 1.437 64.482 63.100 -0.092 0.000 0.795 268 P CB -0.000 31.603 31.700 -0.161 0.000 0.775 269 A N 0.030 123.018 122.820 0.280 0.000 1.902 269 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 269 A C 2.690 180.512 177.584 0.398 0.000 1.181 269 A CA 2.246 54.460 52.037 0.296 0.000 0.623 269 A CB -1.684 17.406 19.000 0.149 0.000 0.818 269 A HN 0.395 nan 8.150 nan 0.000 0.443 270 C N -1.347 117.993 119.300 0.066 0.000 2.492 270 C HA 0.300 4.760 4.460 -0.000 0.000 0.279 270 C C 1.364 176.279 174.990 -0.125 0.000 1.335 270 C CA 1.256 60.030 59.018 -0.408 0.000 1.734 270 C CB -0.432 26.607 27.740 -1.169 0.000 2.027 270 C HN 0.474 nan 8.230 nan 0.000 0.496 271 N N 0.269 118.920 118.700 -0.081 0.000 2.844 271 N HA 0.238 4.978 4.740 -0.000 0.000 0.268 271 N C -1.913 173.520 175.510 -0.128 0.000 1.574 271 N CA -1.722 51.273 53.050 -0.091 0.000 0.838 271 N CB 0.816 39.239 38.487 -0.106 0.000 1.177 271 N HN 0.273 nan 8.380 nan 0.000 0.495 272 P HA -0.015 nan 4.420 nan 0.000 0.225 272 P C 0.118 177.057 177.300 -0.601 0.000 1.148 272 P CA 0.865 63.703 63.100 -0.437 0.000 0.779 272 P CB 0.056 31.307 31.700 -0.749 0.000 0.780 273 F N -0.803 119.079 119.950 -0.113 0.000 2.724 273 F HA 0.416 4.943 4.527 -0.000 0.000 0.310 273 F C 1.758 177.508 175.800 -0.082 0.000 1.107 273 F CA -0.761 57.176 58.000 -0.105 0.000 1.218 273 F CB -0.250 38.667 39.000 -0.139 0.000 1.042 273 F HN -0.153 nan 8.300 nan 0.000 0.540 274 G N 0.736 109.561 108.800 0.043 0.000 2.509 274 G HA2 0.261 4.221 3.960 -0.000 0.000 0.269 274 G HA3 0.261 4.221 3.960 -0.000 0.000 0.269 274 G C -1.472 173.426 174.900 -0.003 0.000 1.416 274 G CA -0.856 44.252 45.100 0.013 0.000 1.052 274 G HN -0.091 nan 8.290 nan 0.000 0.542 275 P HA -0.070 nan 4.420 nan 0.000 0.218 275 P C 0.907 178.185 177.300 -0.037 0.000 1.146 275 P CA 1.018 64.104 63.100 -0.024 0.000 0.813 275 P CB 0.204 31.887 31.700 -0.028 0.000 0.778 276 N N -1.398 117.268 118.700 -0.057 0.000 2.214 276 N HA 0.127 4.867 4.740 -0.000 0.000 0.214 276 N C 0.995 176.454 175.510 -0.085 0.000 1.132 276 N CA 0.164 53.165 53.050 -0.083 0.000 0.856 276 N CB 0.327 38.739 38.487 -0.124 0.000 1.020 276 N HN 0.086 nan 8.380 nan 0.000 0.509 277 G N 0.228 108.996 108.800 -0.053 0.000 2.535 277 G HA2 0.369 4.329 3.960 -0.000 0.000 0.282 277 G HA3 0.369 4.329 3.960 -0.000 0.000 0.282 277 G C -0.303 174.590 174.900 -0.012 0.000 1.350 277 G CA -0.398 44.673 45.100 -0.048 0.000 1.039 277 G HN 0.134 nan 8.290 nan 0.000 0.509 278 R N -0.277 120.227 120.500 0.006 0.000 2.575 278 R HA 0.356 4.696 4.340 -0.000 0.000 0.293 278 R C -0.612 175.768 176.300 0.133 0.000 0.983 278 R CA -0.840 55.280 56.100 0.032 0.000 0.887 278 R CB 1.202 31.499 30.300 -0.006 0.000 1.184 278 R HN 0.337 nan 8.270 nan 0.000 0.445 279 R N 3.305 123.872 120.500 0.111 0.000 2.531 279 R HA 0.246 4.585 4.340 -0.000 0.000 0.273 279 R C 0.628 176.989 176.300 0.102 0.000 1.070 279 R CA -0.405 55.771 56.100 0.126 0.000 1.112 279 R CB 0.544 30.859 30.300 0.026 0.000 1.049 279 R HN 0.684 nan 8.270 nan 0.000 0.508 280 L N 0.736 122.025 121.223 0.111 0.000 2.906 280 L HA 0.290 4.630 4.340 -0.000 0.000 0.255 280 L C 1.110 178.105 176.870 0.208 0.000 1.166 280 L CA -0.226 54.678 54.840 0.107 0.000 0.977 280 L CB 0.585 42.634 42.059 -0.016 0.000 1.313 280 L HN 0.662 nan 8.230 nan 0.000 0.549 281 G N -0.439 108.391 108.800 0.049 0.000 2.391 281 G HA2 0.297 4.257 3.960 -0.000 0.000 0.234 281 G HA3 0.297 4.257 3.960 -0.000 0.000 0.234 281 G C 1.157 176.061 174.900 0.006 0.000 1.284 281 G CA 0.585 45.648 45.100 -0.063 0.000 0.873 281 G HN 0.418 nan 8.290 nan 0.000 0.549 282 G N 0.328 109.121 108.800 -0.012 0.000 2.304 282 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 282 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 282 G C 0.449 175.408 174.900 0.098 0.000 1.014 282 G CA 0.565 45.685 45.100 0.033 0.000 0.619 282 G HN 0.942 nan 8.290 nan 0.000 0.525 283 L N 3.025 124.352 121.223 0.173 0.000 2.380 283 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 283 L C -1.354 175.693 176.870 0.294 0.000 1.138 283 L CA -1.855 53.102 54.840 0.195 0.000 0.832 283 L CB 0.703 42.856 42.059 0.158 0.000 1.124 283 L HN 0.002 nan 8.230 nan 0.000 0.454 284 P HA -0.005 nan 4.420 nan 0.000 0.225 284 P C -0.289 177.113 177.300 0.170 0.000 1.768 284 P CA -0.023 63.186 63.100 0.181 0.000 0.943 284 P CB -0.569 31.192 31.700 0.102 0.000 1.936 285 F N 1.715 121.645 119.950 -0.034 0.000 2.496 285 F HA 0.334 4.861 4.527 -0.000 0.000 0.344 285 F C 0.969 176.717 175.800 -0.086 0.000 1.155 285 F CA -0.524 57.361 58.000 -0.192 0.000 1.302 285 F CB 0.866 39.471 39.000 -0.658 0.000 1.159 285 F HN 0.179 nan 8.300 nan 0.000 0.595 286 A N 5.102 127.527 122.820 -0.659 0.000 2.406 286 A HA 0.208 4.528 4.320 -0.000 0.000 0.243 286 A C -0.173 177.311 177.584 -0.167 0.000 1.082 286 A CA -0.526 51.276 52.037 -0.392 0.000 0.786 286 A CB 0.149 18.880 19.000 -0.449 0.000 1.029 286 A HN 0.815 nan 8.150 nan 0.000 0.495 287 K N 0.738 121.151 120.400 0.021 0.000 2.355 287 K HA 0.338 4.658 4.320 -0.000 0.000 0.270 287 K C -0.421 176.374 176.600 0.325 0.000 1.003 287 K CA 0.295 56.704 56.287 0.203 0.000 0.957 287 K CB 0.576 33.133 32.500 0.095 0.000 0.939 287 K HN 0.553 nan 8.250 nan 0.000 0.482 288 S N 1.995 117.893 115.700 0.330 0.000 2.473 288 S HA 0.346 4.816 4.470 -0.000 0.000 0.307 288 S C -1.221 173.360 174.600 -0.032 0.000 1.094 288 S CA -0.800 57.512 58.200 0.186 0.000 1.070 288 S CB 1.001 64.363 63.200 0.269 0.000 1.019 288 S HN 0.365 nan 8.310 nan 0.000 0.480 289 L N 4.717 125.689 121.223 -0.418 0.000 2.280 289 L HA 0.634 4.974 4.340 -0.000 0.000 0.287 289 L C -1.386 175.383 176.870 -0.168 0.000 1.023 289 L CA -0.204 54.341 54.840 -0.493 0.000 0.819 289 L CB 0.325 41.716 42.059 -1.114 0.000 1.212 289 L HN 0.631 nan 8.230 nan 0.000 0.420 290 I N 6.675 127.230 120.570 -0.025 0.000 2.382 290 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 290 I C -0.646 175.510 176.117 0.065 0.000 1.007 290 I CA -0.323 61.024 61.300 0.078 0.000 1.142 290 I CB 1.433 39.550 38.000 0.194 0.000 1.289 290 I HN 0.492 nan 8.210 nan 0.000 0.453 291 I N 7.076 127.682 120.570 0.060 0.000 2.354 291 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 291 I C -0.582 175.611 176.117 0.126 0.000 0.989 291 I CA -0.672 60.681 61.300 0.089 0.000 1.188 291 I CB 1.724 39.778 38.000 0.090 0.000 1.342 291 I HN 0.177 nan 8.210 nan 0.000 0.457 292 V N 4.767 124.751 119.914 0.117 0.000 2.525 292 V HA 0.301 4.421 4.120 -0.000 0.000 0.299 292 V C -0.122 176.004 176.094 0.053 0.000 1.034 292 V CA -0.681 61.685 62.300 0.110 0.000 0.863 292 V CB 1.731 33.610 31.823 0.093 0.000 0.999 292 V HN 0.718 nan 8.190 nan 0.000 0.423 293 S N 3.253 119.016 115.700 0.105 0.000 2.505 293 S HA 0.267 4.737 4.470 -0.000 0.000 0.276 293 S C 1.455 176.037 174.600 -0.031 0.000 1.274 293 S CA 0.211 58.410 58.200 -0.002 0.000 1.053 293 S CB 1.475 64.763 63.200 0.147 0.000 0.919 293 S HN 1.047 nan 8.310 nan 0.000 0.490 294 G N 2.271 111.001 108.800 -0.117 0.000 2.448 294 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.219 294 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.219 294 G C 0.725 175.578 174.900 -0.079 0.000 1.127 294 G CA 0.491 45.542 45.100 -0.080 0.000 0.766 294 G HN 0.669 nan 8.290 nan 0.000 0.552 295 L N 0.592 121.733 121.223 -0.136 0.000 2.818 295 L HA 0.251 4.590 4.340 -0.000 0.000 0.243 295 L C -0.024 176.828 176.870 -0.030 0.000 1.185 295 L CA -0.435 54.272 54.840 -0.222 0.000 0.988 295 L CB 0.357 42.013 42.059 -0.672 0.000 1.292 295 L HN 0.003 nan 8.230 nan 0.000 0.519 296 D N 1.530 121.963 120.400 0.054 0.000 2.295 296 D HA 0.082 4.722 4.640 -0.000 0.000 0.248 296 D C 1.350 177.730 176.300 0.132 0.000 1.154 296 D CA -0.360 53.718 54.000 0.129 0.000 0.857 296 D CB 1.500 42.388 40.800 0.147 0.000 1.117 296 D HN 0.207 nan 8.370 nan 0.000 0.468 297 L N 2.422 123.741 121.223 0.160 0.000 2.261 297 L HA -0.096 4.244 4.340 -0.000 0.000 0.216 297 L C 1.315 178.277 176.870 0.153 0.000 1.114 297 L CA 1.724 56.658 54.840 0.156 0.000 0.777 297 L CB -0.940 41.219 42.059 0.166 0.000 0.910 297 L HN 0.416 nan 8.230 nan 0.000 0.440 298 T N -3.573 111.081 114.554 0.167 0.000 3.206 298 T HA 0.076 4.426 4.350 -0.000 0.000 0.253 298 T C 1.781 176.582 174.700 0.169 0.000 1.042 298 T CA 0.118 62.327 62.100 0.182 0.000 0.931 298 T CB -1.029 67.971 68.868 0.220 0.000 1.029 298 T HN 0.670 nan 8.240 nan 0.000 0.564 299 C N 0.481 119.865 119.300 0.139 0.000 2.413 299 C HA -0.081 4.379 4.460 -0.000 0.000 0.276 299 C C 2.188 177.253 174.990 0.126 0.000 1.248 299 C CA 0.731 59.823 59.018 0.124 0.000 1.742 299 C CB -1.198 26.595 27.740 0.088 0.000 2.017 299 C HN 0.406 nan 8.230 nan 0.000 0.481 300 D N 1.349 121.818 120.400 0.115 0.000 2.133 300 D HA -0.149 4.491 4.640 -0.000 0.000 0.192 300 D C 2.519 178.894 176.300 0.125 0.000 1.001 300 D CA 1.635 55.698 54.000 0.104 0.000 0.844 300 D CB -0.433 40.422 40.800 0.092 0.000 0.944 300 D HN 0.656 nan 8.370 nan 0.000 0.447 301 R N 0.243 120.838 120.500 0.158 0.000 2.115 301 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 301 R C 2.379 178.823 176.300 0.239 0.000 1.111 301 R CA 0.746 56.959 56.100 0.188 0.000 0.976 301 R CB -0.237 30.200 30.300 0.228 0.000 0.870 301 R HN 0.360 nan 8.270 nan 0.000 0.445 302 Q N 0.777 120.736 119.800 0.265 0.000 2.079 302 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 302 Q C 2.229 178.395 176.000 0.277 0.000 0.974 302 Q CA 1.122 57.115 55.803 0.317 0.000 0.840 302 Q CB -0.072 28.819 28.738 0.254 0.000 0.898 302 Q HN 0.327 nan 8.270 nan 0.000 0.430 303 L N 0.111 121.444 121.223 0.183 0.000 2.083 303 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 303 L C 2.486 179.415 176.870 0.097 0.000 1.083 303 L CA 0.941 55.858 54.840 0.128 0.000 0.752 303 L CB -0.551 41.561 42.059 0.088 0.000 0.899 303 L HN 0.209 nan 8.230 nan 0.000 0.433 304 A N -0.668 122.212 122.820 0.100 0.000 1.930 304 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 304 A C 2.200 179.805 177.584 0.035 0.000 1.175 304 A CA 1.414 53.481 52.037 0.050 0.000 0.627 304 A CB -0.845 18.192 19.000 0.061 0.000 0.815 304 A HN 0.494 nan 8.150 nan 0.000 0.443 305 Y N 0.770 121.058 120.300 -0.020 0.000 2.128 305 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 305 Y C 2.570 178.458 175.900 -0.021 0.000 1.154 305 Y CA 1.455 59.538 58.100 -0.029 0.000 1.149 305 Y CB -0.514 37.819 38.460 -0.212 0.000 0.976 305 Y HN 0.304 nan 8.280 nan 0.000 0.505 306 A N 0.299 123.126 122.820 0.013 0.000 1.877 306 A HA -0.193 4.126 4.320 -0.000 0.000 0.216 306 A C 1.969 179.463 177.584 -0.151 0.000 1.186 306 A CA 1.981 53.982 52.037 -0.060 0.000 0.620 306 A CB -0.972 18.076 19.000 0.081 0.000 0.822 306 A HN 0.549 nan 8.150 nan 0.000 0.443 307 D N 0.134 120.464 120.400 -0.117 0.000 2.104 307 D HA -0.110 4.529 4.640 -0.000 0.000 0.194 307 D C 2.242 178.391 176.300 -0.252 0.000 0.994 307 D CA 1.676 55.592 54.000 -0.140 0.000 0.830 307 D CB -0.507 40.235 40.800 -0.098 0.000 0.959 307 D HN 0.421 nan 8.370 nan 0.000 0.452 308 A N 0.689 123.269 122.820 -0.401 0.000 1.908 308 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 308 A C 2.430 179.590 177.584 -0.706 0.000 1.181 308 A CA 0.938 52.559 52.037 -0.692 0.000 0.627 308 A CB -0.790 17.462 19.000 -1.246 0.000 0.818 308 A HN 0.219 nan 8.150 nan 0.000 0.445 309 L N -1.325 119.529 121.223 -0.614 0.000 2.046 309 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 309 L C 2.948 179.741 176.870 -0.128 0.000 1.077 309 L CA 1.525 56.173 54.840 -0.319 0.000 0.747 309 L CB -0.462 41.456 42.059 -0.235 0.000 0.896 309 L HN 0.407 nan 8.230 nan 0.000 0.432 310 R N 0.053 120.469 120.500 -0.140 0.000 2.080 310 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 310 R C 2.155 178.377 176.300 -0.130 0.000 1.137 310 R CA 1.755 57.798 56.100 -0.094 0.000 0.943 310 R CB -0.272 29.976 30.300 -0.086 0.000 0.846 310 R HN 0.419 nan 8.270 nan 0.000 0.431 311 E N 0.271 120.368 120.200 -0.172 0.000 2.171 311 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 311 E C 0.915 177.404 176.600 -0.185 0.000 0.997 311 E CA 1.372 57.669 56.400 -0.172 0.000 0.810 311 E CB -0.050 29.533 29.700 -0.195 0.000 0.738 311 E HN 0.315 nan 8.360 nan 0.000 0.467 312 D N -1.005 119.264 120.400 -0.217 0.000 2.324 312 D HA 0.069 4.709 4.640 -0.000 0.000 0.235 312 D C 0.908 176.985 176.300 -0.372 0.000 1.095 312 D CA 0.791 54.653 54.000 -0.229 0.000 0.871 312 D CB 0.353 41.065 40.800 -0.147 0.000 0.906 312 D HN 0.309 nan 8.370 nan 0.000 0.522 313 G N 0.398 109.034 108.800 -0.274 0.000 2.159 313 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.256 313 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.256 313 G C 0.226 174.981 174.900 -0.242 0.000 0.977 313 G CA -0.213 44.729 45.100 -0.264 0.000 0.652 313 G HN 0.400 nan 8.290 nan 0.000 0.531 314 H N -0.298 118.785 119.070 0.022 0.000 2.496 314 H HA 0.427 4.983 4.556 -0.000 0.000 0.342 314 H C 0.007 175.416 175.328 0.135 0.000 1.170 314 H CA -0.413 55.706 56.048 0.118 0.000 1.274 314 H CB 0.980 30.850 29.762 0.179 0.000 1.538 314 H HN 0.234 nan 8.280 nan 0.000 0.542 315 H N 1.582 120.814 119.070 0.270 0.000 2.668 315 H HA 0.299 4.855 4.556 -0.000 0.000 0.303 315 H C -1.148 174.301 175.328 0.203 0.000 1.074 315 H CA -0.235 55.930 56.048 0.194 0.000 1.406 315 H CB -0.016 29.860 29.762 0.190 0.000 1.442 315 H HN 0.157 nan 8.280 nan 0.000 0.482 316 V N 6.220 126.293 119.914 0.265 0.000 2.686 316 V HA 0.226 4.346 4.120 -0.000 0.000 0.306 316 V C -0.351 175.853 176.094 0.183 0.000 1.065 316 V CA -0.926 61.513 62.300 0.230 0.000 0.894 316 V CB 2.245 34.136 31.823 0.113 0.000 1.004 316 V HN 0.682 nan 8.190 nan 0.000 0.424 317 K N 3.607 124.118 120.400 0.185 0.000 2.413 317 K HA 0.761 5.081 4.320 -0.000 0.000 0.257 317 K C -1.588 175.054 176.600 0.071 0.000 0.946 317 K CA -0.446 55.917 56.287 0.127 0.000 0.823 317 K CB 1.974 34.571 32.500 0.161 0.000 1.109 317 K HN 0.469 nan 8.250 nan 0.000 0.427 318 V N 4.719 124.672 119.914 0.065 0.000 2.398 318 V HA 0.310 4.429 4.120 -0.000 0.000 0.286 318 V C -0.551 175.573 176.094 0.050 0.000 1.026 318 V CA -0.853 61.483 62.300 0.061 0.000 0.868 318 V CB 1.641 33.502 31.823 0.064 0.000 0.982 318 V HN 0.529 nan 8.190 nan 0.000 0.443 319 V N 5.653 125.595 119.914 0.046 0.000 2.293 319 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 319 V C 0.025 176.134 176.094 0.026 0.000 1.021 319 V CA -0.542 61.784 62.300 0.043 0.000 0.815 319 V CB 0.938 32.792 31.823 0.052 0.000 1.025 319 V HN 0.903 nan 8.190 nan 0.000 0.448 320 Q N 3.065 122.870 119.800 0.008 0.000 2.279 320 Q HA 0.373 4.713 4.340 -0.000 0.000 0.256 320 Q C -0.727 175.198 176.000 -0.125 0.000 0.937 320 Q CA -0.353 55.431 55.803 -0.032 0.000 0.933 320 Q CB 1.530 30.264 28.738 -0.007 0.000 1.189 320 Q HN 0.753 nan 8.270 nan 0.000 0.417 321 C N 3.401 122.521 119.300 -0.300 0.000 2.248 321 C HA 0.262 4.722 4.460 -0.000 0.000 0.320 321 C C 1.623 176.227 174.990 -0.643 0.000 1.065 321 C CA -0.323 58.200 59.018 -0.825 0.000 1.558 321 C CB -0.664 26.299 27.740 -1.293 0.000 1.787 321 C HN 1.071 nan 8.230 nan 0.000 0.426 322 E N 1.809 121.860 120.200 -0.248 0.000 2.114 322 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 322 E C 1.352 177.915 176.600 -0.061 0.000 1.008 322 E CA 1.979 58.337 56.400 -0.071 0.000 0.810 322 E CB -0.309 29.413 29.700 0.037 0.000 0.739 322 E HN 0.777 nan 8.360 nan 0.000 0.456 323 N N -0.393 118.352 118.700 0.076 0.000 2.236 323 N HA 0.352 5.092 4.740 -0.000 0.000 0.196 323 N C 0.162 175.658 175.510 -0.022 0.000 1.114 323 N CA 0.632 53.721 53.050 0.065 0.000 0.859 323 N CB 0.983 39.561 38.487 0.153 0.000 0.982 323 N HN 0.537 nan 8.380 nan 0.000 0.493 324 A N 0.931 123.626 122.820 -0.208 0.000 2.327 324 A HA 0.503 4.823 4.320 -0.000 0.000 0.283 324 A C 0.872 178.394 177.584 -0.103 0.000 1.127 324 A CA -0.344 51.542 52.037 -0.251 0.000 0.810 324 A CB 0.428 18.907 19.000 -0.869 0.000 1.066 324 A HN 0.208 nan 8.150 nan 0.000 0.492 325 T N -0.981 113.623 114.554 0.084 0.000 2.884 325 T HA 0.579 4.929 4.350 -0.000 0.000 0.277 325 T C 0.542 175.425 174.700 0.306 0.000 0.976 325 T CA -0.086 62.121 62.100 0.178 0.000 0.956 325 T CB 0.380 69.482 68.868 0.390 0.000 1.113 325 T HN 1.680 nan 8.240 nan 0.000 0.554 326 V N -0.992 119.103 119.914 0.302 0.000 3.032 326 V HA 0.481 4.601 4.120 -0.000 0.000 0.307 326 V C 1.618 177.750 176.094 0.064 0.000 1.097 326 V CA 0.294 62.735 62.300 0.235 0.000 1.191 326 V CB -0.574 31.355 31.823 0.177 0.000 0.964 326 V HN 1.905 nan 8.190 nan 0.000 0.494 327 G N 3.008 111.684 108.800 -0.207 0.000 2.184 327 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 327 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 327 G C 0.302 174.745 174.900 -0.761 0.000 0.975 327 G CA 1.043 45.708 45.100 -0.726 0.000 0.642 327 G HN 2.059 nan 8.290 nan 0.000 0.536 328 F N 0.905 120.639 119.950 -0.361 0.000 2.307 328 F HA 0.020 4.547 4.527 -0.000 0.000 0.301 328 F C 2.110 177.862 175.800 -0.080 0.000 1.076 328 F CA 1.169 59.092 58.000 -0.128 0.000 1.383 328 F CB -0.875 38.165 39.000 0.066 0.000 1.055 328 F HN 0.397 nan 8.300 nan 0.000 0.526 329 Y N -0.382 119.379 120.300 -0.898 0.000 2.578 329 Y HA 0.305 4.855 4.550 -0.000 0.000 0.297 329 Y C 1.363 177.181 175.900 -0.137 0.000 1.176 329 Y CA -0.063 57.717 58.100 -0.533 0.000 1.315 329 Y CB -1.166 36.880 38.460 -0.690 0.000 1.031 329 Y HN 0.206 nan 8.280 nan 0.000 0.524 330 L N 0.133 121.085 121.223 -0.451 0.000 2.477 330 L HA 0.247 4.586 4.340 -0.000 0.000 0.220 330 L C 0.125 176.834 176.870 -0.269 0.000 1.106 330 L CA 0.235 54.867 54.840 -0.348 0.000 0.851 330 L CB 0.266 42.024 42.059 -0.503 0.000 0.994 330 L HN 0.170 nan 8.230 nan 0.000 0.462 331 L N 1.169 122.224 121.223 -0.280 0.000 2.409 331 L HA 0.368 4.708 4.340 -0.000 0.000 0.272 331 L C -2.326 174.151 176.870 -0.654 0.000 0.980 331 L CA -1.576 53.031 54.840 -0.389 0.000 0.826 331 L CB 2.496 44.357 42.059 -0.329 0.000 1.268 331 L HN -0.259 nan 8.230 nan 0.000 0.407 332 P HA 0.107 nan 4.420 nan 0.000 0.226 332 P C -0.462 176.487 177.300 -0.585 0.000 1.783 332 P CA -0.019 62.222 63.100 -1.433 0.000 0.980 332 P CB -0.285 30.848 31.700 -0.945 0.000 1.967 333 N N -0.333 118.150 118.700 -0.362 0.000 2.232 333 N HA 0.049 4.789 4.740 -0.000 0.000 0.240 333 N C -0.548 174.975 175.510 0.021 0.000 1.307 333 N CA -0.284 52.710 53.050 -0.093 0.000 0.859 333 N CB 0.138 38.586 38.487 -0.064 0.000 1.260 333 N HN 0.099 nan 8.380 nan 0.000 0.501 334 T N -4.053 110.536 114.554 0.058 0.000 2.883 334 T HA 0.422 4.772 4.350 -0.000 0.000 0.301 334 T C 0.855 175.671 174.700 0.193 0.000 1.158 334 T CA -0.554 61.620 62.100 0.123 0.000 1.007 334 T CB 1.516 70.475 68.868 0.152 0.000 1.186 334 T HN -0.251 nan 8.240 nan 0.000 0.499 335 V N 1.064 121.041 119.914 0.105 0.000 2.392 335 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 335 V C 2.557 178.724 176.094 0.121 0.000 1.059 335 V CA 1.775 64.140 62.300 0.108 0.000 1.051 335 V CB -1.120 30.661 31.823 -0.070 0.000 0.658 335 V HN 0.882 nan 8.190 nan 0.000 0.455 336 H N -1.614 117.522 119.070 0.109 0.000 2.389 336 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 336 H C 2.116 177.607 175.328 0.272 0.000 1.081 336 H CA 1.835 57.907 56.048 0.040 0.000 1.345 336 H CB -0.407 29.163 29.762 -0.321 0.000 1.393 336 H HN 0.612 nan 8.280 nan 0.000 0.520 337 Y N 1.614 122.124 120.300 0.349 0.000 2.097 337 Y HA -0.302 4.248 4.550 -0.000 0.000 0.282 337 Y C 2.695 178.634 175.900 0.064 0.000 1.152 337 Y CA 1.889 60.127 58.100 0.230 0.000 1.136 337 Y CB -0.287 38.148 38.460 -0.042 0.000 0.975 337 Y HN 0.234 nan 8.280 nan 0.000 0.498 338 H N 0.007 119.277 119.070 0.334 0.000 2.321 338 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 338 H C 2.239 177.617 175.328 0.083 0.000 1.087 338 H CA 1.700 57.853 56.048 0.174 0.000 1.319 338 H CB -0.633 29.249 29.762 0.201 0.000 1.379 338 H HN 0.599 nan 8.280 nan 0.000 0.501 339 E N 1.050 121.391 120.200 0.235 0.000 2.070 339 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 339 E C 2.233 178.910 176.600 0.129 0.000 1.004 339 E CA 1.641 58.143 56.400 0.170 0.000 0.805 339 E CB 0.076 29.889 29.700 0.189 0.000 0.744 339 E HN 0.131 nan 8.360 nan 0.000 0.451 340 V N 0.999 120.999 119.914 0.143 0.000 2.453 340 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 340 V C 2.467 178.561 176.094 0.001 0.000 1.048 340 V CA 1.462 63.826 62.300 0.108 0.000 1.049 340 V CB -0.330 31.640 31.823 0.246 0.000 0.672 340 V HN 0.388 nan 8.190 nan 0.000 0.457 341 M N -0.150 119.392 119.600 -0.097 0.000 2.159 341 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 341 M C 2.160 178.445 176.300 -0.026 0.000 1.063 341 M CA 1.832 57.069 55.300 -0.106 0.000 1.110 341 M CB -1.197 31.273 32.600 -0.217 0.000 1.374 341 M HN 0.561 nan 8.290 nan 0.000 0.411 342 E N 0.491 120.700 120.200 0.015 0.000 2.047 342 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 342 E C 1.810 178.428 176.600 0.030 0.000 0.987 342 E CA 1.058 57.478 56.400 0.033 0.000 0.799 342 E CB 0.149 29.884 29.700 0.058 0.000 0.752 342 E HN 0.374 nan 8.360 nan 0.000 0.449 343 E N 0.558 120.781 120.200 0.038 0.000 2.118 343 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 343 E C 2.258 178.877 176.600 0.031 0.000 0.992 343 E CA 1.103 57.529 56.400 0.044 0.000 0.804 343 E CB -0.190 29.535 29.700 0.042 0.000 0.741 343 E HN 0.495 nan 8.360 nan 0.000 0.458 344 I N 0.592 121.150 120.570 -0.021 0.000 2.252 344 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 344 I C 2.715 178.790 176.117 -0.069 0.000 1.102 344 I CA 0.844 62.099 61.300 -0.075 0.000 1.385 344 I CB -0.267 37.625 38.000 -0.179 0.000 1.064 344 I HN 0.030 nan 8.210 nan 0.000 0.414 345 S N 0.676 116.340 115.700 -0.060 0.000 2.359 345 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 345 S C 1.712 176.285 174.600 -0.045 0.000 1.035 345 S CA 1.915 60.076 58.200 -0.065 0.000 1.018 345 S CB -0.290 62.891 63.200 -0.031 0.000 0.876 345 S HN 0.358 nan 8.310 nan 0.000 0.448 346 D N 0.282 120.686 120.400 0.007 0.000 2.104 346 D HA -0.083 4.557 4.640 -0.000 0.000 0.194 346 D C 1.549 177.871 176.300 0.037 0.000 0.994 346 D CA 1.047 55.063 54.000 0.027 0.000 0.830 346 D CB -0.579 40.257 40.800 0.060 0.000 0.959 346 D HN 0.501 nan 8.370 nan 0.000 0.452 347 F N 1.067 120.966 119.950 -0.085 0.000 2.134 347 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 347 F C 2.108 177.823 175.800 -0.141 0.000 1.097 347 F CA 1.054 59.007 58.000 -0.079 0.000 1.264 347 F CB -0.252 38.711 39.000 -0.063 0.000 1.001 347 F HN -0.105 nan 8.300 nan 0.000 0.479 348 L N 0.006 121.096 121.223 -0.222 0.000 2.027 348 L HA -0.249 4.091 4.340 -0.000 0.000 0.206 348 L C 2.335 179.015 176.870 -0.318 0.000 1.074 348 L CA 1.261 55.787 54.840 -0.525 0.000 0.745 348 L CB -0.888 40.850 42.059 -0.536 0.000 0.898 348 L HN 0.128 nan 8.230 nan 0.000 0.433 349 N N 0.402 118.981 118.700 -0.202 0.000 2.058 349 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 349 N C 1.885 177.286 175.510 -0.183 0.000 1.037 349 N CA 1.647 54.611 53.050 -0.145 0.000 0.848 349 N CB -0.451 37.987 38.487 -0.082 0.000 1.021 349 N HN 0.302 nan 8.380 nan 0.000 0.422 350 A N 0.849 123.554 122.820 -0.192 0.000 2.032 350 A HA -0.101 4.219 4.320 -0.000 0.000 0.221 350 A C 1.528 178.822 177.584 -0.483 0.000 1.165 350 A CA 1.376 53.281 52.037 -0.220 0.000 0.645 350 A CB -0.206 18.708 19.000 -0.142 0.000 0.807 350 A HN 0.296 nan 8.150 nan 0.000 0.453 351 N N -1.382 116.953 118.700 -0.609 0.000 2.200 351 N HA 0.159 4.899 4.740 -0.000 0.000 0.224 351 N C 0.756 175.774 175.510 -0.820 0.000 1.179 351 N CA -0.021 52.444 53.050 -0.974 0.000 0.877 351 N CB 0.787 38.887 38.487 -0.645 0.000 1.072 351 N HN 0.345 nan 8.380 nan 0.000 0.519 352 L N 0.141 121.058 121.223 -0.511 0.000 2.307 352 L HA 0.164 4.503 4.340 -0.000 0.000 0.211 352 L C -0.305 176.463 176.870 -0.171 0.000 1.099 352 L CA 0.722 55.423 54.840 -0.232 0.000 0.816 352 L CB -0.251 41.756 42.059 -0.086 0.000 0.952 352 L HN 0.076 nan 8.230 nan 0.000 0.455 353 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 353 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 353 Y CA 0.000 58.078 58.100 -0.036 0.000 1.940 353 Y CB 0.000 38.429 38.460 -0.052 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758