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 2ppe_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WAVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.600 177.584 0.027 0.000 1.274 4 A CA 0.000 52.062 52.037 0.041 0.000 0.836 4 A CB 0.000 19.042 19.000 0.071 0.000 0.831 5 T N -0.207 114.355 114.554 0.013 0.000 2.849 5 T HA 0.609 4.961 4.350 0.003 0.000 0.284 5 T C 1.531 176.226 174.700 -0.007 0.000 1.004 5 T CA 0.375 62.477 62.100 0.003 0.000 1.021 5 T CB 1.336 70.203 68.868 -0.001 0.000 1.013 5 T HN 2.045 nan 8.240 nan 0.000 0.527 6 A N 1.459 124.272 122.820 -0.012 0.000 1.892 6 A HA 0.082 4.404 4.320 0.003 0.000 0.218 6 A C 2.669 180.232 177.584 -0.036 0.000 1.188 6 A CA 2.141 54.163 52.037 -0.025 0.000 0.631 6 A CB -1.615 17.373 19.000 -0.020 0.000 0.822 6 A HN 1.320 nan 8.150 nan 0.000 0.447 7 A N -0.529 122.274 122.820 -0.027 0.000 1.972 7 A HA -0.154 4.168 4.320 0.003 0.000 0.219 7 A C 1.907 179.470 177.584 -0.036 0.000 1.169 7 A CA 1.652 53.670 52.037 -0.031 0.000 0.635 7 A CB -0.481 18.506 19.000 -0.022 0.000 0.810 7 A HN 0.668 nan 8.150 nan 0.000 0.446 8 E N -0.350 119.833 120.200 -0.028 0.000 2.072 8 E HA -0.126 4.226 4.350 0.003 0.000 0.191 8 E C 1.827 178.399 176.600 -0.048 0.000 0.985 8 E CA 1.193 57.577 56.400 -0.025 0.000 0.801 8 E CB -0.265 29.432 29.700 -0.006 0.000 0.750 8 E HN 0.711 nan 8.360 nan 0.000 0.452 9 I N 1.167 121.694 120.570 -0.071 0.000 2.226 9 I HA -0.251 3.921 4.170 0.003 0.000 0.245 9 I C 2.516 178.527 176.117 -0.177 0.000 1.100 9 I CA 0.980 62.184 61.300 -0.161 0.000 1.374 9 I CB -0.270 37.612 38.000 -0.196 0.000 1.057 9 I HN 0.069 nan 8.210 nan 0.000 0.413 10 A N 0.590 123.337 122.820 -0.121 0.000 1.972 10 A HA -0.093 4.229 4.320 0.003 0.000 0.219 10 A C 2.416 179.947 177.584 -0.088 0.000 1.169 10 A CA 1.775 53.749 52.037 -0.104 0.000 0.635 10 A CB -0.668 18.288 19.000 -0.073 0.000 0.810 10 A HN 0.438 nan 8.150 nan 0.000 0.446 11 A N -0.748 122.029 122.820 -0.072 0.000 2.169 11 A HA 0.389 4.711 4.320 0.003 0.000 0.212 11 A C 0.931 178.482 177.584 -0.055 0.000 1.153 11 A CA -0.233 51.772 52.037 -0.055 0.000 0.756 11 A CB -0.396 18.581 19.000 -0.039 0.000 0.813 11 A HN 0.436 nan 8.150 nan 0.000 0.471 12 L N 1.751 122.932 121.223 -0.070 0.000 2.514 12 L HA 0.110 4.452 4.340 0.003 0.000 0.280 12 L C -1.903 174.931 176.870 -0.061 0.000 1.223 12 L CA -1.390 53.415 54.840 -0.058 0.000 0.864 12 L CB 0.033 42.050 42.059 -0.070 0.000 1.118 12 L HN 0.163 nan 8.230 nan 0.000 0.494 13 P HA 0.138 nan 4.420 nan 0.000 0.269 13 P C -0.913 176.351 177.300 -0.059 0.000 1.209 13 P CA -0.287 62.785 63.100 -0.047 0.000 0.776 13 P CB 0.667 32.345 31.700 -0.036 0.000 0.876 14 R N 1.419 121.878 120.500 -0.069 0.000 2.445 14 R HA 0.417 4.759 4.340 0.003 0.000 0.308 14 R C -0.080 176.166 176.300 -0.090 0.000 0.961 14 R CA -0.415 55.634 56.100 -0.085 0.000 0.862 14 R CB 1.158 31.406 30.300 -0.087 0.000 1.144 14 R HN 0.452 nan 8.270 nan 0.000 0.447 15 Q N 2.737 122.467 119.800 -0.117 0.000 2.310 15 Q HA 0.328 4.670 4.340 0.003 0.000 0.270 15 Q C -1.058 174.819 176.000 -0.205 0.000 1.025 15 Q CA -0.745 54.979 55.803 -0.132 0.000 0.772 15 Q CB 1.351 30.022 28.738 -0.111 0.000 1.253 15 Q HN 0.405 nan 8.270 nan 0.000 0.450 16 K N 2.172 122.463 120.400 -0.181 0.000 2.276 16 K HA 0.420 4.742 4.320 0.003 0.000 0.283 16 K C -0.882 175.564 176.600 -0.257 0.000 1.044 16 K CA -0.429 55.723 56.287 -0.224 0.000 0.944 16 K CB 1.556 33.973 32.500 -0.138 0.000 1.012 16 K HN 0.323 nan 8.250 nan 0.000 0.472 17 V N 2.996 122.669 119.914 -0.401 0.000 2.540 17 V HA 0.163 4.285 4.120 0.003 0.000 0.302 17 V C -0.296 175.685 176.094 -0.190 0.000 1.035 17 V CA -0.930 61.155 62.300 -0.359 0.000 0.873 17 V CB 1.708 33.148 31.823 -0.638 0.000 0.992 17 V HN 0.722 nan 8.190 nan 0.000 0.428 18 E N 3.997 124.154 120.200 -0.072 0.000 2.229 18 E HA 0.457 4.809 4.350 0.003 0.000 0.283 18 E C -0.844 175.808 176.600 0.086 0.000 1.030 18 E CA -0.372 56.040 56.400 0.020 0.000 0.836 18 E CB 1.528 31.246 29.700 0.030 0.000 1.068 18 E HN 0.465 nan 8.360 nan 0.000 0.401 19 L N 2.830 124.136 121.223 0.139 0.000 2.439 19 L HA 0.341 4.683 4.340 0.003 0.000 0.261 19 L C 0.123 177.108 176.870 0.190 0.000 1.153 19 L CA -0.603 54.357 54.840 0.199 0.000 0.808 19 L CB 0.829 43.003 42.059 0.192 0.000 1.126 19 L HN 0.354 nan 8.230 nan 0.000 0.460 20 V N -2.534 117.521 119.914 0.234 0.000 3.046 20 V HA 0.546 4.668 4.120 0.003 0.000 0.316 20 V C -0.844 175.385 176.094 0.226 0.000 1.104 20 V CA -1.087 61.337 62.300 0.206 0.000 1.006 20 V CB 1.958 33.905 31.823 0.207 0.000 1.058 20 V HN 0.517 nan 8.190 nan 0.000 0.440 21 D N 2.399 122.930 120.400 0.219 0.000 2.345 21 D HA 0.430 5.072 4.640 0.003 0.000 0.247 21 D C -2.565 173.898 176.300 0.272 0.000 1.108 21 D CA -1.279 52.853 54.000 0.220 0.000 0.894 21 D CB 1.213 42.122 40.800 0.182 0.000 1.203 21 D HN 0.484 nan 8.370 nan 0.000 0.430 22 P HA 0.061 nan 4.420 nan 0.000 0.268 22 P C -1.848 175.465 177.300 0.023 0.000 1.208 22 P CA -0.866 62.304 63.100 0.116 0.000 0.777 22 P CB 0.185 31.903 31.700 0.030 0.000 0.875 23 P HA 0.046 nan 4.420 nan 0.000 0.249 23 P C -0.265 176.926 177.300 -0.182 0.000 1.229 23 P CA 0.360 63.310 63.100 -0.251 0.000 0.788 23 P CB 0.074 31.526 31.700 -0.414 0.000 1.072 24 F N -0.018 120.032 119.950 0.167 0.000 2.403 24 F HA 0.288 4.816 4.527 0.003 0.000 0.320 24 F C 1.063 176.932 175.800 0.115 0.000 1.176 24 F CA -0.538 57.538 58.000 0.126 0.000 1.206 24 F CB 0.523 39.588 39.000 0.107 0.000 1.235 24 F HN -0.369 nan 8.300 nan 0.000 0.565 25 V N 0.495 120.570 119.914 0.268 0.000 2.709 25 V HA 0.193 4.315 4.120 0.003 0.000 0.308 25 V C -0.161 176.032 176.094 0.165 0.000 1.062 25 V CA -1.098 61.287 62.300 0.141 0.000 0.901 25 V CB 1.536 33.380 31.823 0.036 0.000 1.003 25 V HN 0.813 nan 8.190 nan 0.000 0.425 26 H N 2.935 122.137 119.070 0.220 0.000 2.913 26 H HA 0.453 5.010 4.556 0.003 0.000 0.365 26 H C 0.251 175.760 175.328 0.302 0.000 1.155 26 H CA 0.062 56.246 56.048 0.225 0.000 1.417 26 H CB 0.927 30.824 29.762 0.226 0.000 1.386 26 H HN 0.804 nan 8.280 nan 0.000 0.614 27 A N 3.560 126.597 122.820 0.361 0.000 2.540 27 A HA 0.167 4.489 4.320 0.003 0.000 0.239 27 A C 0.144 177.962 177.584 0.389 0.000 1.061 27 A CA 0.417 52.602 52.037 0.247 0.000 0.758 27 A CB -0.341 18.748 19.000 0.147 0.000 0.991 27 A HN 1.042 nan 8.150 nan 0.000 0.502 28 H N -0.230 118.917 119.070 0.129 0.000 2.981 28 H HA 0.669 5.227 4.556 0.004 0.000 0.327 28 H C -1.171 174.221 175.328 0.106 0.000 1.342 28 H CA -0.142 55.993 56.048 0.146 0.000 1.123 28 H CB 0.841 30.662 29.762 0.099 0.000 1.851 28 H HN 0.657 nan 8.280 nan 0.000 0.531 29 S N -0.272 115.538 115.700 0.184 0.000 2.509 29 S HA 0.182 4.654 4.470 0.003 0.000 0.297 29 S C 0.740 175.479 174.600 0.231 0.000 1.118 29 S CA -0.472 57.773 58.200 0.075 0.000 1.074 29 S CB 1.855 65.085 63.200 0.050 0.000 1.038 29 S HN 0.681 nan 8.310 nan 0.000 0.498 30 Q N 1.839 121.670 119.800 0.052 0.000 2.049 30 Q HA 0.074 4.416 4.340 0.003 0.000 0.198 30 Q C 0.087 176.189 176.000 0.170 0.000 0.971 30 Q CA 0.980 56.828 55.803 0.075 0.000 0.833 30 Q CB 0.005 28.605 28.738 -0.232 0.000 0.896 30 Q HN 0.567 nan 8.270 nan 0.000 0.434 31 V N 1.752 121.673 119.914 0.011 0.000 2.461 31 V HA 0.276 4.398 4.120 0.003 0.000 0.275 31 V C -0.038 175.931 176.094 -0.209 0.000 1.047 31 V CA -0.673 61.589 62.300 -0.063 0.000 0.955 31 V CB 0.910 32.687 31.823 -0.076 0.000 0.988 31 V HN 0.247 nan 8.190 nan 0.000 0.471 32 A N 4.929 127.466 122.820 -0.471 0.000 2.546 32 A HA 0.184 4.506 4.320 0.003 0.000 0.243 32 A C 0.500 177.917 177.584 -0.279 0.000 1.063 32 A CA -0.089 51.542 52.037 -0.677 0.000 0.757 32 A CB -0.122 18.513 19.000 -0.608 0.000 0.991 32 A HN 0.883 nan 8.150 nan 0.000 0.503 33 E N 2.540 122.619 120.200 -0.201 0.000 1.986 33 E HA 0.463 4.815 4.350 0.003 0.000 0.264 33 E C 0.750 177.302 176.600 -0.081 0.000 1.023 33 E CA 0.302 56.640 56.400 -0.103 0.000 0.834 33 E CB 0.204 29.868 29.700 -0.061 0.000 1.111 33 E HN 1.293 nan 8.360 nan 0.000 0.417 34 G N 2.388 111.144 108.800 -0.074 0.000 2.587 34 G HA2 -0.166 3.796 3.960 0.003 0.000 0.212 34 G HA3 -0.166 3.796 3.960 0.003 0.000 0.212 34 G C 0.247 175.117 174.900 -0.051 0.000 1.327 34 G CA -0.735 44.334 45.100 -0.052 0.000 0.898 34 G HN 0.675 nan 8.290 nan 0.000 0.551 35 G N -0.128 108.654 108.800 -0.030 0.000 2.543 35 G HA2 0.686 4.648 3.960 0.003 0.000 0.290 35 G HA3 0.686 4.648 3.960 0.003 0.000 0.290 35 G C -2.229 172.668 174.900 -0.004 0.000 1.310 35 G CA -0.315 44.775 45.100 -0.017 0.000 1.025 35 G HN 0.686 nan 8.290 nan 0.000 0.502 36 P HA 0.155 nan 4.420 nan 0.000 0.265 36 P C -0.484 176.854 177.300 0.062 0.000 1.187 36 P CA 0.525 63.656 63.100 0.051 0.000 0.766 36 P CB 0.491 32.243 31.700 0.087 0.000 0.820 37 K N 0.731 121.175 120.400 0.074 0.000 2.444 37 K HA 0.563 4.885 4.320 0.003 0.000 0.252 37 K C -1.176 175.474 176.600 0.082 0.000 0.993 37 K CA -1.157 55.158 56.287 0.047 0.000 0.847 37 K CB 1.810 34.316 32.500 0.010 0.000 1.340 37 K HN -0.010 nan 8.250 nan 0.000 0.446 38 V N 2.393 122.312 119.914 0.008 0.000 2.334 38 V HA 0.144 4.266 4.120 0.003 0.000 0.267 38 V C -0.362 175.680 176.094 -0.087 0.000 1.040 38 V CA -0.776 61.511 62.300 -0.022 0.000 0.866 38 V CB 1.006 32.766 31.823 -0.106 0.000 1.019 38 V HN 0.422 nan 8.190 nan 0.000 0.468 39 V N 5.293 125.143 119.914 -0.107 0.000 2.406 39 V HA 0.313 4.435 4.120 0.003 0.000 0.272 39 V C 0.286 176.159 176.094 -0.369 0.000 1.043 39 V CA -0.551 61.604 62.300 -0.242 0.000 0.915 39 V CB 1.062 32.774 31.823 -0.185 0.000 0.988 39 V HN 0.875 nan 8.190 nan 0.000 0.466 40 E N 4.665 124.584 120.200 -0.469 0.000 2.134 40 E HA 0.577 4.928 4.350 0.003 0.000 0.278 40 E C -1.307 174.963 176.600 -0.550 0.000 0.959 40 E CA -0.213 55.972 56.400 -0.357 0.000 0.783 40 E CB 1.471 31.046 29.700 -0.209 0.000 1.095 40 E HN 0.545 nan 8.360 nan 0.000 0.399 41 F N 0.617 120.521 119.950 -0.076 0.000 2.561 41 F HA 0.448 4.977 4.527 0.003 0.000 0.321 41 F C 0.335 176.117 175.800 -0.030 0.000 1.065 41 F CA -0.749 57.212 58.000 -0.064 0.000 0.934 41 F CB 2.305 41.265 39.000 -0.067 0.000 1.215 41 F HN 0.149 nan 8.300 nan 0.000 0.471 42 T N 3.386 118.051 114.554 0.185 0.000 2.848 42 T HA 0.644 4.996 4.350 0.003 0.000 0.285 42 T C -0.608 174.167 174.700 0.125 0.000 0.995 42 T CA -0.666 61.508 62.100 0.123 0.000 0.970 42 T CB 1.207 70.120 68.868 0.076 0.000 0.976 42 T HN 0.389 nan 8.240 nan 0.000 0.441 43 M N 2.756 122.424 119.600 0.114 0.000 2.393 43 M HA 0.507 4.989 4.480 0.003 0.000 0.299 43 M C -1.064 175.309 176.300 0.122 0.000 1.103 43 M CA -1.033 54.341 55.300 0.124 0.000 0.910 43 M CB 2.503 35.186 32.600 0.139 0.000 1.659 43 M HN 0.244 nan 8.290 nan 0.000 0.445 44 V N 3.975 123.951 119.914 0.103 0.000 2.472 44 V HA 0.466 4.588 4.120 0.003 0.000 0.290 44 V C -0.051 176.074 176.094 0.051 0.000 1.037 44 V CA -0.627 61.717 62.300 0.072 0.000 0.908 44 V CB 1.709 33.564 31.823 0.054 0.000 0.985 44 V HN 0.692 nan 8.190 nan 0.000 0.454 45 I N 4.175 124.744 120.570 -0.002 0.000 2.395 45 I HA 0.339 4.511 4.170 0.003 0.000 0.289 45 I C 0.266 176.313 176.117 -0.117 0.000 1.023 45 I CA 0.038 61.259 61.300 -0.132 0.000 1.350 45 I CB 0.812 38.634 38.000 -0.297 0.000 1.409 45 I HN 0.646 nan 8.210 nan 0.000 0.507 46 E N 5.941 126.062 120.200 -0.132 0.000 2.191 46 E HA 0.334 4.686 4.350 0.003 0.000 0.263 46 E C -1.189 175.351 176.600 -0.100 0.000 0.881 46 E CA -0.681 55.672 56.400 -0.077 0.000 0.757 46 E CB 1.734 31.414 29.700 -0.033 0.000 1.147 46 E HN 0.497 nan 8.360 nan 0.000 0.414 47 E N 3.595 123.766 120.200 -0.048 0.000 2.167 47 E HA 0.240 4.592 4.350 0.003 0.000 0.284 47 E C -0.567 176.041 176.600 0.014 0.000 1.016 47 E CA -0.346 56.048 56.400 -0.009 0.000 0.817 47 E CB 0.888 30.625 29.700 0.062 0.000 1.080 47 E HN 0.346 nan 8.360 nan 0.000 0.397 48 K N 1.561 121.959 120.400 -0.003 0.000 2.562 48 K HA 0.383 4.705 4.320 0.003 0.000 0.267 48 K C -1.106 175.436 176.600 -0.098 0.000 0.938 48 K CA -1.066 55.205 56.287 -0.027 0.000 0.840 48 K CB 1.428 33.909 32.500 -0.032 0.000 1.390 48 K HN 0.061 nan 8.250 nan 0.000 0.428 49 K N 2.424 122.722 120.400 -0.170 0.000 2.368 49 K HA 0.276 4.598 4.320 0.003 0.000 0.282 49 K C -0.008 176.481 176.600 -0.185 0.000 1.035 49 K CA -0.246 55.870 56.287 -0.286 0.000 0.973 49 K CB 0.282 32.592 32.500 -0.317 0.000 0.957 49 K HN 0.587 nan 8.250 nan 0.000 0.474 50 I N -1.071 119.375 120.570 -0.207 0.000 2.785 50 I HA 0.475 4.647 4.170 0.003 0.000 0.302 50 I C -0.686 175.305 176.117 -0.210 0.000 1.069 50 I CA -1.343 59.854 61.300 -0.171 0.000 1.045 50 I CB 1.902 39.814 38.000 -0.146 0.000 1.236 50 I HN 0.077 nan 8.210 nan 0.000 0.429 51 V N 4.858 124.671 119.914 -0.168 0.000 2.427 51 V HA 0.313 4.435 4.120 0.003 0.000 0.286 51 V C 0.835 176.814 176.094 -0.192 0.000 1.034 51 V CA -0.338 61.856 62.300 -0.177 0.000 0.893 51 V CB 1.437 33.191 31.823 -0.115 0.000 0.982 51 V HN 0.840 nan 8.190 nan 0.000 0.452 52 I N 0.179 120.588 120.570 -0.269 0.000 4.082 52 I HA 0.460 4.632 4.170 0.003 0.000 0.337 52 I C 0.149 176.168 176.117 -0.164 0.000 1.352 52 I CA -0.080 61.060 61.300 -0.266 0.000 1.097 52 I CB 0.637 38.335 38.000 -0.504 0.000 1.048 52 I HN 0.670 nan 8.210 nan 0.000 0.393 53 D N -0.202 120.122 120.400 -0.125 0.000 2.752 53 D HA 0.124 4.766 4.640 0.003 0.000 0.313 53 D C -0.073 176.215 176.300 -0.020 0.000 1.225 53 D CA -0.170 53.814 54.000 -0.026 0.000 0.976 53 D CB 0.378 41.221 40.800 0.071 0.000 1.443 53 D HN 0.032 nan 8.370 nan 0.000 0.515 54 D N -1.062 119.342 120.400 0.007 0.000 2.349 54 D HA 0.145 4.787 4.640 0.003 0.000 0.224 54 D C 1.158 177.467 176.300 0.016 0.000 1.029 54 D CA 0.507 54.511 54.000 0.006 0.000 0.879 54 D CB -0.265 40.541 40.800 0.010 0.000 0.906 54 D HN 0.432 nan 8.370 nan 0.000 0.528 55 A N -0.152 122.687 122.820 0.032 0.000 2.345 55 A HA 0.590 4.912 4.320 0.003 0.000 0.225 55 A C 1.798 179.401 177.584 0.031 0.000 1.243 55 A CA 0.174 52.240 52.037 0.049 0.000 0.875 55 A CB -0.538 18.526 19.000 0.106 0.000 0.929 55 A HN 0.490 nan 8.150 nan 0.000 0.502 56 G N -0.440 108.357 108.800 -0.006 0.000 2.147 56 G HA2 -0.236 3.726 3.960 0.003 0.000 0.244 56 G HA3 -0.236 3.726 3.960 0.003 0.000 0.244 56 G C 0.314 175.181 174.900 -0.055 0.000 1.005 56 G CA 0.400 45.482 45.100 -0.030 0.000 0.713 56 G HN 0.582 nan 8.290 nan 0.000 0.515 57 T N 1.191 115.693 114.554 -0.086 0.000 2.902 57 T HA 0.387 4.739 4.350 0.003 0.000 0.301 57 T C 0.467 175.023 174.700 -0.240 0.000 1.012 57 T CA 0.513 62.510 62.100 -0.170 0.000 1.151 57 T CB 1.083 69.732 68.868 -0.365 0.000 0.946 57 T HN 0.465 nan 8.240 nan 0.000 0.542 58 E N 1.542 121.627 120.200 -0.190 0.000 2.214 58 E HA 0.594 4.946 4.350 0.003 0.000 0.274 58 E C -0.883 175.569 176.600 -0.247 0.000 0.977 58 E CA -0.840 55.434 56.400 -0.209 0.000 0.827 58 E CB 1.803 31.424 29.700 -0.131 0.000 1.130 58 E HN 0.246 nan 8.360 nan 0.000 0.394 59 V N 2.314 122.035 119.914 -0.322 0.000 2.709 59 V HA 0.122 4.244 4.120 0.003 0.000 0.308 59 V C -0.565 175.395 176.094 -0.223 0.000 1.062 59 V CA -0.828 61.296 62.300 -0.294 0.000 0.901 59 V CB 1.869 33.317 31.823 -0.625 0.000 1.003 59 V HN 0.699 nan 8.190 nan 0.000 0.425 60 H N 3.558 122.587 119.070 -0.068 0.000 3.109 60 H HA 0.413 4.971 4.556 0.003 0.000 0.266 60 H C 0.447 175.721 175.328 -0.090 0.000 1.334 60 H CA 0.160 56.183 56.048 -0.042 0.000 1.456 60 H CB 0.968 30.747 29.762 0.027 0.000 1.587 60 H HN 0.795 nan 8.280 nan 0.000 0.500 61 A N 4.247 127.039 122.820 -0.048 0.000 2.371 61 A HA 0.388 4.710 4.320 0.003 0.000 0.257 61 A C 0.408 177.948 177.584 -0.075 0.000 1.089 61 A CA -0.347 51.661 52.037 -0.047 0.000 0.794 61 A CB 0.423 19.399 19.000 -0.040 0.000 1.029 61 A HN 0.716 nan 8.150 nan 0.000 0.488 62 M N 2.144 121.668 119.600 -0.126 0.000 2.043 62 M HA 0.486 4.968 4.480 0.003 0.000 0.322 62 M C -0.241 175.897 176.300 -0.269 0.000 0.962 62 M CA 0.038 55.202 55.300 -0.226 0.000 0.927 62 M CB 1.696 34.145 32.600 -0.251 0.000 1.466 62 M HN 0.728 nan 8.290 nan 0.000 0.412 63 A N 3.419 126.083 122.820 -0.259 0.000 2.311 63 A HA 0.756 5.078 4.320 0.003 0.000 0.306 63 A C -0.971 176.522 177.584 -0.152 0.000 1.189 63 A CA -0.548 51.400 52.037 -0.150 0.000 0.791 63 A CB 0.455 19.429 19.000 -0.044 0.000 1.172 63 A HN 0.677 nan 8.150 nan 0.000 0.481 64 F N 2.295 122.243 119.950 -0.004 0.000 2.571 64 F HA 0.137 4.665 4.527 0.003 0.000 0.384 64 F C 1.456 177.286 175.800 0.049 0.000 1.058 64 F CA 1.300 59.318 58.000 0.031 0.000 1.200 64 F CB 0.201 39.284 39.000 0.138 0.000 1.077 64 F HN 0.843 nan 8.300 nan 0.000 0.558 65 N N 1.984 120.814 118.700 0.215 0.000 2.778 65 N HA -0.223 4.519 4.740 0.003 0.000 0.249 65 N C 0.966 176.540 175.510 0.108 0.000 1.069 65 N CA 1.416 54.558 53.050 0.152 0.000 0.831 65 N CB -1.104 37.487 38.487 0.174 0.000 1.142 65 N HN 1.126 nan 8.380 nan 0.000 0.573 66 G N -2.577 106.268 108.800 0.074 0.000 2.179 66 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 66 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 66 G C 0.107 175.039 174.900 0.053 0.000 0.977 66 G CA 1.329 46.455 45.100 0.043 0.000 0.641 66 G HN 1.355 nan 8.290 nan 0.000 0.533 67 T N -2.512 112.094 114.554 0.086 0.000 2.908 67 T HA 0.727 5.079 4.350 0.003 0.000 0.290 67 T C -0.583 174.170 174.700 0.087 0.000 1.034 67 T CA -0.543 61.608 62.100 0.084 0.000 1.010 67 T CB 3.005 71.935 68.868 0.104 0.000 1.068 67 T HN 0.827 nan 8.240 nan 0.000 0.481 68 V N 4.029 123.981 119.914 0.063 0.000 2.350 68 V HA 0.470 4.592 4.120 0.003 0.000 0.285 68 V C -2.047 174.049 176.094 0.004 0.000 1.014 68 V CA -1.858 60.473 62.300 0.052 0.000 0.831 68 V CB 1.271 33.148 31.823 0.089 0.000 1.000 68 V HN 0.840 nan 8.190 nan 0.000 0.433 69 P HA 0.225 nan 4.420 nan 0.000 0.275 69 P C 0.376 177.750 177.300 0.123 0.000 1.266 69 P CA 0.001 63.110 63.100 0.015 0.000 0.793 69 P CB 0.929 32.605 31.700 -0.040 0.000 1.074 70 G N 0.507 109.417 108.800 0.182 0.000 2.664 70 G HA2 0.280 4.242 3.960 0.003 0.000 0.242 70 G HA3 0.280 4.242 3.960 0.003 0.000 0.242 70 G C -2.266 172.805 174.900 0.285 0.000 1.225 70 G CA -0.866 44.410 45.100 0.293 0.000 0.849 70 G HN 0.419 nan 8.290 nan 0.000 0.581 71 P HA 0.115 nan 4.420 nan 0.000 0.272 71 P C -0.396 176.999 177.300 0.159 0.000 1.230 71 P CA -0.577 62.667 63.100 0.240 0.000 0.788 71 P CB 1.062 32.878 31.700 0.193 0.000 0.949 72 L N 2.473 123.731 121.223 0.059 0.000 2.313 72 L HA 0.265 4.607 4.340 0.003 0.000 0.282 72 L C 0.218 177.058 176.870 -0.051 0.000 1.092 72 L CA 0.200 54.945 54.840 -0.159 0.000 0.831 72 L CB -0.248 41.641 42.059 -0.283 0.000 1.159 72 L HN 0.288 nan 8.230 nan 0.000 0.442 73 M N 5.086 124.605 119.600 -0.136 0.000 2.238 73 M HA 0.448 4.930 4.480 0.003 0.000 0.350 73 M C -0.983 175.287 176.300 -0.049 0.000 1.138 73 M CA -0.603 54.530 55.300 -0.277 0.000 1.040 73 M CB 1.672 33.751 32.600 -0.869 0.000 1.639 73 M HN 0.271 nan 8.290 nan 0.000 0.451 74 V N 4.680 124.748 119.914 0.256 0.000 2.409 74 V HA 0.702 4.824 4.120 0.003 0.000 0.291 74 V C -0.229 175.975 176.094 0.184 0.000 1.020 74 V CA -0.696 61.617 62.300 0.021 0.000 0.848 74 V CB 1.570 33.150 31.823 -0.406 0.000 0.990 74 V HN 0.756 nan 8.190 nan 0.000 0.430 75 V N 1.891 121.818 119.914 0.021 0.000 3.156 75 V HA 0.742 4.864 4.120 0.003 0.000 0.310 75 V C -0.965 175.034 176.094 -0.159 0.000 1.234 75 V CA -0.889 61.429 62.300 0.030 0.000 1.065 75 V CB 2.239 34.090 31.823 0.046 0.000 1.088 75 V HN 0.818 nan 8.190 nan 0.000 0.451 76 H N -0.378 118.719 119.070 0.046 0.000 2.651 76 H HA 0.559 5.117 4.556 0.003 0.000 0.353 76 H C -0.185 175.148 175.328 0.008 0.000 1.178 76 H CA -0.314 55.758 56.048 0.040 0.000 1.224 76 H CB 1.224 31.006 29.762 0.034 0.000 1.702 76 H HN 0.898 nan 8.280 nan 0.000 0.550 77 Q N 1.209 121.099 119.800 0.150 0.000 2.286 77 Q HA -0.101 4.241 4.340 0.003 0.000 0.290 77 Q C -0.355 175.653 176.000 0.013 0.000 1.049 77 Q CA 0.568 56.412 55.803 0.068 0.000 0.923 77 Q CB 0.163 28.954 28.738 0.088 0.000 1.183 77 Q HN 0.730 nan 8.270 nan 0.000 0.383 78 D N 1.553 121.907 120.400 -0.076 0.000 2.946 78 D HA -0.176 4.466 4.640 0.003 0.000 0.202 78 D C -0.751 175.419 176.300 -0.217 0.000 1.068 78 D CA 1.143 55.044 54.000 -0.165 0.000 1.011 78 D CB -0.606 40.141 40.800 -0.088 0.000 1.105 78 D HN 0.607 nan 8.370 nan 0.000 0.425 79 D N -0.643 119.676 120.400 -0.135 0.000 2.363 79 D HA 0.200 4.842 4.640 0.003 0.000 0.240 79 D C 0.468 176.573 176.300 -0.325 0.000 1.236 79 D CA 0.350 54.291 54.000 -0.098 0.000 0.927 79 D CB 0.242 41.037 40.800 -0.009 0.000 1.150 79 D HN 0.058 nan 8.370 nan 0.000 0.458 80 Y N -0.116 120.082 120.300 -0.171 0.000 2.387 80 Y HA 0.405 4.957 4.550 0.003 0.000 0.336 80 Y C 0.232 175.910 175.900 -0.370 0.000 1.067 80 Y CA -0.815 57.113 58.100 -0.287 0.000 1.114 80 Y CB 1.253 39.590 38.460 -0.205 0.000 1.208 80 Y HN 0.111 nan 8.280 nan 0.000 0.458 81 L N 3.268 124.152 121.223 -0.565 0.000 2.272 81 L HA 0.473 4.815 4.340 0.003 0.000 0.289 81 L C -0.622 176.020 176.870 -0.380 0.000 1.032 81 L CA -0.403 54.128 54.840 -0.515 0.000 0.810 81 L CB 0.982 42.507 42.059 -0.889 0.000 1.205 81 L HN 0.741 nan 8.230 nan 0.000 0.422 82 E N 5.245 125.367 120.200 -0.130 0.000 2.207 82 E HA 0.281 4.633 4.350 0.003 0.000 0.250 82 E C -1.614 175.007 176.600 0.034 0.000 0.890 82 E CA -0.793 55.572 56.400 -0.060 0.000 0.749 82 E CB 1.413 31.073 29.700 -0.067 0.000 1.193 82 E HN 0.502 nan 8.360 nan 0.000 0.423 83 L N 4.170 125.440 121.223 0.078 0.000 2.282 83 L HA 0.431 4.773 4.340 0.003 0.000 0.288 83 L C -0.697 176.241 176.870 0.114 0.000 1.033 83 L CA 0.019 54.947 54.840 0.145 0.000 0.807 83 L CB 1.690 43.878 42.059 0.215 0.000 1.209 83 L HN 0.373 nan 8.230 nan 0.000 0.423 84 T N 6.601 121.215 114.554 0.099 0.000 2.728 84 T HA 0.433 4.785 4.350 0.003 0.000 0.296 84 T C -0.525 174.234 174.700 0.098 0.000 0.940 84 T CA -0.058 62.091 62.100 0.082 0.000 1.013 84 T CB 0.403 69.306 68.868 0.058 0.000 0.912 84 T HN 0.451 nan 8.240 nan 0.000 0.484 85 L N 5.737 127.023 121.223 0.104 0.000 2.296 85 L HA 0.660 5.002 4.340 0.003 0.000 0.286 85 L C -1.042 175.890 176.870 0.103 0.000 1.023 85 L CA -0.507 54.405 54.840 0.120 0.000 0.812 85 L CB 0.777 42.924 42.059 0.146 0.000 1.223 85 L HN 0.589 nan 8.230 nan 0.000 0.421 86 I N 4.493 125.121 120.570 0.096 0.000 2.433 86 I HA 0.398 4.570 4.170 0.003 0.000 0.292 86 I C -0.545 175.614 176.117 0.070 0.000 1.001 86 I CA -0.568 60.777 61.300 0.075 0.000 1.119 86 I CB 1.797 39.834 38.000 0.062 0.000 1.289 86 I HN 0.540 nan 8.210 nan 0.000 0.438 87 N N 7.847 126.590 118.700 0.073 0.000 2.706 87 N HA 0.427 5.169 4.740 0.003 0.000 0.240 87 N C -2.760 172.792 175.510 0.069 0.000 1.039 87 N CA -2.156 50.945 53.050 0.084 0.000 0.888 87 N CB 1.175 39.739 38.487 0.128 0.000 1.128 87 N HN 0.126 nan 8.380 nan 0.000 0.512 88 P HA 0.033 nan 4.420 nan 0.000 0.268 88 P C 0.489 177.817 177.300 0.048 0.000 1.208 88 P CA 0.081 63.208 63.100 0.045 0.000 0.777 88 P CB 0.558 32.279 31.700 0.036 0.000 0.875 89 E N -0.022 120.201 120.200 0.039 0.000 2.338 89 E HA -0.163 4.189 4.350 0.003 0.000 0.197 89 E C 0.953 177.575 176.600 0.036 0.000 1.007 89 E CA 1.401 57.822 56.400 0.036 0.000 0.849 89 E CB -0.946 28.771 29.700 0.028 0.000 0.774 89 E HN 0.469 nan 8.360 nan 0.000 0.506 90 T N -1.584 112.993 114.554 0.038 0.000 3.072 90 T HA -0.022 4.330 4.350 0.003 0.000 0.266 90 T C 0.772 175.502 174.700 0.049 0.000 1.127 90 T CA 0.015 62.138 62.100 0.039 0.000 1.107 90 T CB -0.246 68.643 68.868 0.035 0.000 0.910 90 T HN -0.030 nan 8.240 nan 0.000 0.513 91 N N 2.021 120.757 118.700 0.060 0.000 2.424 91 N HA 0.251 4.993 4.740 0.003 0.000 0.257 91 N C 1.494 177.045 175.510 0.069 0.000 1.250 91 N CA 0.507 53.607 53.050 0.084 0.000 0.946 91 N CB 1.481 40.046 38.487 0.130 0.000 1.175 91 N HN 0.473 nan 8.380 nan 0.000 0.477 92 T N -2.452 112.145 114.554 0.073 0.000 3.023 92 T HA 0.291 4.643 4.350 0.003 0.000 0.249 92 T C 0.808 175.508 174.700 -0.000 0.000 1.050 92 T CA 0.223 62.347 62.100 0.040 0.000 1.088 92 T CB 0.061 68.959 68.868 0.050 0.000 0.946 92 T HN 0.215 nan 8.240 nan 0.000 0.480 93 L N 1.871 123.067 121.223 -0.046 0.000 2.330 93 L HA 0.553 4.895 4.340 0.003 0.000 0.271 93 L C 0.283 176.919 176.870 -0.391 0.000 1.013 93 L CA -1.334 53.375 54.840 -0.218 0.000 0.816 93 L CB 1.921 43.787 42.059 -0.321 0.000 1.287 93 L HN 0.200 nan 8.230 nan 0.000 0.435 94 M N 2.650 122.072 119.600 -0.296 0.000 2.238 94 M HA 0.208 4.690 4.480 0.003 0.000 0.347 94 M C -1.011 175.031 176.300 -0.431 0.000 1.173 94 M CA 0.525 55.685 55.300 -0.233 0.000 1.147 94 M CB 0.131 32.673 32.600 -0.096 0.000 1.547 94 M HN 0.516 nan 8.290 nan 0.000 0.455 95 H N 3.178 122.255 119.070 0.011 0.000 2.865 95 H HA 0.598 5.156 4.556 0.003 0.000 0.372 95 H C -0.823 174.528 175.328 0.039 0.000 1.173 95 H CA -0.666 55.380 56.048 -0.002 0.000 1.147 95 H CB 1.844 31.570 29.762 -0.059 0.000 1.805 95 H HN 0.787 nan 8.280 nan 0.000 0.553 96 N N 0.626 119.447 118.700 0.202 0.000 3.439 96 N HA 0.385 5.127 4.740 0.003 0.000 0.313 96 N C -1.441 174.196 175.510 0.210 0.000 1.598 96 N CA -0.717 52.434 53.050 0.168 0.000 0.830 96 N CB 1.908 40.463 38.487 0.113 0.000 1.849 96 N HN 0.616 nan 8.380 nan 0.000 0.598 97 I N -0.495 120.144 120.570 0.115 0.000 2.607 97 I HA 0.331 4.503 4.170 0.003 0.000 0.290 97 I C -1.830 174.200 176.117 -0.146 0.000 1.129 97 I CA -0.509 60.781 61.300 -0.016 0.000 1.042 97 I CB 1.839 39.708 38.000 -0.219 0.000 1.242 97 I HN 0.585 nan 8.210 nan 0.000 0.421 98 D N 7.399 127.630 120.400 -0.282 0.000 2.414 98 D HA 0.304 4.946 4.640 0.003 0.000 0.232 98 D C -1.422 174.658 176.300 -0.366 0.000 1.070 98 D CA -0.067 53.762 54.000 -0.285 0.000 0.839 98 D CB 0.745 41.315 40.800 -0.384 0.000 1.079 98 D HN 0.217 nan 8.370 nan 0.000 0.521 99 F N 3.135 122.950 119.950 -0.226 0.000 2.390 99 F HA 0.227 4.756 4.527 0.003 0.000 0.361 99 F C 1.930 177.631 175.800 -0.165 0.000 1.124 99 F CA -0.455 57.393 58.000 -0.254 0.000 1.149 99 F CB 0.948 39.602 39.000 -0.576 0.000 1.160 99 F HN 0.514 nan 8.300 nan 0.000 0.501 100 H N 2.051 121.131 119.070 0.017 0.000 2.489 100 H HA -0.144 4.414 4.556 0.003 0.000 0.293 100 H C 1.968 177.232 175.328 -0.107 0.000 1.066 100 H CA 0.601 56.685 56.048 0.060 0.000 1.305 100 H CB 0.417 30.324 29.762 0.242 0.000 1.386 100 H HN 0.763 nan 8.280 nan 0.000 0.551 101 A N 1.096 123.733 122.820 -0.305 0.000 2.119 101 A HA 0.204 4.526 4.320 0.003 0.000 0.217 101 A C 1.430 178.619 177.584 -0.659 0.000 1.153 101 A CA 0.635 52.042 52.037 -1.050 0.000 0.692 101 A CB -0.083 18.393 19.000 -0.872 0.000 0.799 101 A HN 0.328 nan 8.150 nan 0.000 0.458 102 A N -0.864 121.534 122.820 -0.703 0.000 2.282 102 A HA 0.611 4.933 4.320 0.003 0.000 0.319 102 A C -0.038 177.359 177.584 -0.312 0.000 1.121 102 A CA -0.176 51.402 52.037 -0.765 0.000 0.836 102 A CB 0.463 18.673 19.000 -1.316 0.000 1.146 102 A HN 0.154 nan 8.150 nan 0.000 0.494 103 T N 0.698 115.145 114.554 -0.177 0.000 2.791 103 T HA 0.681 5.033 4.350 0.003 0.000 0.288 103 T C 0.033 174.705 174.700 -0.047 0.000 0.999 103 T CA 0.521 62.571 62.100 -0.083 0.000 0.952 103 T CB 0.907 69.751 68.868 -0.040 0.000 0.938 103 T HN 2.128 nan 8.240 nan 0.000 0.444 104 G N 1.844 110.621 108.800 -0.039 0.000 2.484 104 G HA2 0.441 4.403 3.960 0.003 0.000 0.685 104 G HA3 0.441 4.403 3.960 0.003 0.000 0.685 104 G C 0.091 174.985 174.900 -0.010 0.000 1.294 104 G CA -0.297 44.795 45.100 -0.013 0.000 0.879 104 G HN 1.701 nan 8.290 nan 0.000 0.646 105 A N -0.135 122.689 122.820 0.005 0.000 2.560 105 A HA 0.107 4.429 4.320 0.003 0.000 0.299 105 A C 1.422 179.014 177.584 0.012 0.000 1.484 105 A CA 1.593 53.639 52.037 0.014 0.000 0.749 105 A CB -1.911 17.104 19.000 0.024 0.000 1.072 105 A HN 2.554 nan 8.150 nan 0.000 0.426 106 L N -3.514 117.714 121.223 0.008 0.000 3.678 106 L HA -0.261 4.081 4.340 0.003 0.000 0.425 106 L C 1.600 178.468 176.870 -0.003 0.000 1.240 106 L CA 0.807 55.654 54.840 0.011 0.000 0.876 106 L CB -2.050 40.026 42.059 0.029 0.000 1.766 106 L HN 2.365 nan 8.230 nan 0.000 0.917 107 G N -1.597 107.187 108.800 -0.027 0.000 2.155 107 G HA2 0.015 3.977 3.960 0.003 0.000 0.257 107 G HA3 0.015 3.977 3.960 0.003 0.000 0.257 107 G C 1.175 176.055 174.900 -0.034 0.000 0.983 107 G CA 0.782 45.848 45.100 -0.058 0.000 0.676 107 G HN 1.879 nan 8.290 nan 0.000 0.528 108 G N -1.907 106.895 108.800 0.003 0.000 2.253 108 G HA2 0.113 4.075 3.960 0.003 0.000 0.209 108 G HA3 0.113 4.075 3.960 0.003 0.000 0.209 108 G C 1.994 176.928 174.900 0.057 0.000 0.997 108 G CA 1.035 46.172 45.100 0.061 0.000 0.640 108 G HN 1.831 nan 8.290 nan 0.000 0.496 109 G N 0.940 109.757 108.800 0.029 0.000 2.440 109 G HA2 0.158 4.120 3.960 0.003 0.000 0.218 109 G HA3 0.158 4.120 3.960 0.003 0.000 0.218 109 G C 1.769 176.699 174.900 0.050 0.000 1.154 109 G CA 1.948 47.071 45.100 0.038 0.000 0.767 109 G HN 1.528 nan 8.290 nan 0.000 0.552 110 G N 0.126 108.952 108.800 0.043 0.000 2.509 110 G HA2 0.053 4.015 3.960 0.003 0.000 0.218 110 G HA3 0.053 4.015 3.960 0.003 0.000 0.218 110 G C 1.499 176.425 174.900 0.044 0.000 1.124 110 G CA 0.367 45.491 45.100 0.041 0.000 0.776 110 G HN 0.452 nan 8.290 nan 0.000 0.547 111 L N 0.526 121.781 121.223 0.052 0.000 2.664 111 L HA 0.185 4.527 4.340 0.003 0.000 0.233 111 L C 1.849 178.759 176.870 0.067 0.000 1.113 111 L CA 0.883 55.757 54.840 0.057 0.000 0.896 111 L CB 0.569 42.664 42.059 0.061 0.000 1.163 111 L HN 0.254 nan 8.230 nan 0.000 0.497 112 T N -4.927 109.671 114.554 0.074 0.000 3.200 112 T HA 0.195 4.547 4.350 0.003 0.000 0.284 112 T C 0.363 175.115 174.700 0.086 0.000 1.009 112 T CA -0.420 61.733 62.100 0.088 0.000 0.907 112 T CB -0.073 68.861 68.868 0.110 0.000 1.120 112 T HN 0.083 nan 8.240 nan 0.000 0.534 113 E N 2.764 123.005 120.200 0.069 0.000 2.161 113 E HA 0.289 4.641 4.350 0.003 0.000 0.263 113 E C -0.010 176.624 176.600 0.057 0.000 1.185 113 E CA -0.176 56.261 56.400 0.062 0.000 0.938 113 E CB 0.125 29.852 29.700 0.045 0.000 1.023 113 E HN 0.708 nan 8.360 nan 0.000 0.433 114 I N 0.536 121.148 120.570 0.070 0.000 2.406 114 I HA 0.375 4.547 4.170 0.003 0.000 0.290 114 I C -0.287 175.860 176.117 0.051 0.000 0.999 114 I CA -1.016 60.323 61.300 0.065 0.000 1.124 114 I CB 1.323 39.373 38.000 0.084 0.000 1.289 114 I HN 0.149 nan 8.210 nan 0.000 0.441 115 N N 6.065 124.785 118.700 0.033 0.000 2.424 115 N HA 0.350 5.092 4.740 0.003 0.000 0.257 115 N C -2.593 172.939 175.510 0.037 0.000 1.250 115 N CA -1.138 51.923 53.050 0.018 0.000 0.946 115 N CB 0.297 38.790 38.487 0.010 0.000 1.175 115 N HN 0.453 nan 8.380 nan 0.000 0.477 116 P HA 0.031 nan 4.420 nan 0.000 0.262 116 P C 0.522 177.845 177.300 0.038 0.000 1.182 116 P CA 0.931 64.060 63.100 0.048 0.000 0.761 116 P CB 0.421 32.145 31.700 0.039 0.000 0.795 117 G N 1.379 110.204 108.800 0.042 0.000 2.157 117 G HA2 -0.202 3.760 3.960 0.003 0.000 0.239 117 G HA3 -0.202 3.760 3.960 0.003 0.000 0.239 117 G C -0.088 174.833 174.900 0.035 0.000 0.982 117 G CA -0.290 44.830 45.100 0.035 0.000 0.650 117 G HN 0.547 nan 8.290 nan 0.000 0.527 118 E N -0.167 120.058 120.200 0.043 0.000 2.299 118 E HA 0.647 4.999 4.350 0.003 0.000 0.265 118 E C 0.029 176.661 176.600 0.053 0.000 0.911 118 E CA -0.847 55.580 56.400 0.044 0.000 0.789 118 E CB 1.685 31.411 29.700 0.043 0.000 1.246 118 E HN 0.470 nan 8.360 nan 0.000 0.427 119 K N -0.346 120.085 120.400 0.050 0.000 2.466 119 K HA 0.738 5.060 4.320 0.003 0.000 0.260 119 K C -0.984 175.650 176.600 0.058 0.000 1.011 119 K CA -0.714 55.608 56.287 0.058 0.000 0.871 119 K CB 2.420 34.951 32.500 0.051 0.000 1.404 119 K HN 0.402 nan 8.250 nan 0.000 0.450 120 T N 0.194 114.788 114.554 0.066 0.000 2.853 120 T HA 0.544 4.896 4.350 0.003 0.000 0.311 120 T C -1.760 172.982 174.700 0.070 0.000 1.307 120 T CA -0.824 61.316 62.100 0.066 0.000 1.019 120 T CB 1.009 69.922 68.868 0.075 0.000 1.264 120 T HN 0.573 nan 8.240 nan 0.000 0.497 121 I N 3.536 124.143 120.570 0.063 0.000 2.447 121 I HA 0.531 4.703 4.170 0.003 0.000 0.287 121 I C -1.185 174.974 176.117 0.071 0.000 1.023 121 I CA -0.945 60.392 61.300 0.062 0.000 1.083 121 I CB 1.884 39.906 38.000 0.037 0.000 1.245 121 I HN 0.401 nan 8.210 nan 0.000 0.434 122 L N 7.181 128.462 121.223 0.098 0.000 2.329 122 L HA 0.618 4.960 4.340 0.003 0.000 0.279 122 L C -0.590 176.336 176.870 0.092 0.000 1.014 122 L CA -0.208 54.703 54.840 0.118 0.000 0.814 122 L CB 1.598 43.772 42.059 0.191 0.000 1.257 122 L HN 0.596 nan 8.230 nan 0.000 0.424 123 R N 4.390 124.941 120.500 0.085 0.000 2.534 123 R HA 0.670 5.012 4.340 0.003 0.000 0.301 123 R C -1.791 174.592 176.300 0.138 0.000 0.961 123 R CA -0.565 55.559 56.100 0.041 0.000 0.871 123 R CB 1.278 31.584 30.300 0.010 0.000 1.170 123 R HN 0.660 nan 8.270 nan 0.000 0.446 124 F N 0.632 120.555 119.950 -0.045 0.000 2.599 124 F HA 0.510 5.039 4.527 0.003 0.000 0.311 124 F C -1.197 174.557 175.800 -0.076 0.000 1.076 124 F CA -1.254 56.712 58.000 -0.057 0.000 0.937 124 F CB 1.311 40.212 39.000 -0.164 0.000 1.282 124 F HN 0.282 nan 8.300 nan 0.000 0.460 125 K N 2.188 122.588 120.400 -0.000 0.000 2.258 125 K HA 0.662 4.983 4.320 0.003 0.000 0.284 125 K C -0.403 176.092 176.600 -0.175 0.000 1.051 125 K CA -0.519 55.523 56.287 -0.408 0.000 0.923 125 K CB 1.168 33.410 32.500 -0.430 0.000 1.046 125 K HN 0.932 nan 8.250 nan 0.000 0.474 126 A N 4.027 126.661 122.820 -0.311 0.000 2.990 126 A HA 0.071 4.393 4.320 0.003 0.000 0.282 126 A C 1.034 178.558 177.584 -0.100 0.000 1.688 126 A CA -0.312 51.651 52.037 -0.123 0.000 1.391 126 A CB -0.630 18.266 19.000 -0.174 0.000 1.112 126 A HN 0.929 nan 8.150 nan 0.000 0.588 127 T N -1.267 113.246 114.554 -0.069 0.000 3.055 127 T HA 0.100 4.452 4.350 0.003 0.000 0.265 127 T C 0.647 175.352 174.700 0.008 0.000 1.111 127 T CA 0.872 62.944 62.100 -0.046 0.000 1.118 127 T CB -0.130 68.717 68.868 -0.035 0.000 0.909 127 T HN 0.500 nan 8.240 nan 0.000 0.501 128 K N 2.335 122.752 120.400 0.028 0.000 2.397 128 K HA 0.471 4.793 4.320 0.003 0.000 0.253 128 K C -3.069 173.671 176.600 0.233 0.000 0.932 128 K CA -2.503 53.862 56.287 0.131 0.000 0.795 128 K CB 2.330 34.942 32.500 0.186 0.000 1.159 128 K HN 0.045 nan 8.250 nan 0.000 0.424 129 P HA 0.320 nan 4.420 nan 0.000 0.285 129 P C -0.391 176.959 177.300 0.082 0.000 1.259 129 P CA -0.104 63.151 63.100 0.258 0.000 0.794 129 P CB 1.531 33.399 31.700 0.280 0.000 0.940 130 G N 1.174 109.904 108.800 -0.116 0.000 2.337 130 G HA2 0.350 4.312 3.960 0.003 0.000 0.298 130 G HA3 0.350 4.312 3.960 0.003 0.000 0.298 130 G C -1.116 173.418 174.900 -0.611 0.000 1.335 130 G CA -0.466 44.014 45.100 -1.033 0.000 0.875 130 G HN 0.475 nan 8.290 nan 0.000 0.579 131 V N -1.905 117.543 119.914 -0.776 0.000 2.509 131 V HA 0.915 5.037 4.120 0.003 0.000 0.284 131 V C -0.533 175.303 176.094 -0.430 0.000 1.047 131 V CA -0.819 61.288 62.300 -0.321 0.000 0.952 131 V CB 0.793 32.496 31.823 -0.199 0.000 0.988 131 V HN 0.725 nan 8.190 nan 0.000 0.469 132 F N 1.607 121.516 119.950 -0.068 0.000 2.591 132 F HA 0.619 5.148 4.527 0.003 0.000 0.309 132 F C 0.056 175.838 175.800 -0.030 0.000 1.098 132 F CA -0.982 57.020 58.000 0.004 0.000 0.937 132 F CB 2.244 41.285 39.000 0.069 0.000 1.250 132 F HN 0.428 nan 8.300 nan 0.000 0.447 133 V N 2.785 122.763 119.914 0.107 0.000 2.811 133 V HA 0.094 4.216 4.120 0.003 0.000 0.302 133 V C -0.725 175.251 176.094 -0.198 0.000 1.063 133 V CA -0.087 62.120 62.300 -0.154 0.000 1.088 133 V CB 0.660 32.303 31.823 -0.302 0.000 0.982 133 V HN 0.636 nan 8.190 nan 0.000 0.485 134 Y N 2.728 122.863 120.300 -0.275 0.000 2.536 134 Y HA 0.874 5.426 4.550 0.003 0.000 0.347 134 Y C -0.587 175.146 175.900 -0.280 0.000 1.000 134 Y CA -1.473 56.353 58.100 -0.456 0.000 1.051 134 Y CB 1.499 39.512 38.460 -0.746 0.000 1.259 134 Y HN 0.858 nan 8.280 nan 0.000 0.468 135 H N 0.041 119.086 119.070 -0.042 0.000 3.037 135 H HA 0.489 5.047 4.556 0.003 0.000 0.336 135 H C -1.464 174.009 175.328 0.242 0.000 1.323 135 H CA -1.488 54.638 56.048 0.131 0.000 1.159 135 H CB 0.717 30.490 29.762 0.018 0.000 1.882 135 H HN 1.146 nan 8.280 nan 0.000 0.535 136 C N 1.945 121.537 119.300 0.487 0.000 2.657 136 C HA 0.770 5.232 4.460 0.003 0.000 0.404 136 C C 0.717 175.912 174.990 0.342 0.000 1.291 136 C CA 0.700 59.916 59.018 0.330 0.000 2.218 136 C CB -0.893 26.949 27.740 0.171 0.000 2.687 136 C HN 1.054 nan 8.230 nan 0.000 0.634 137 A N 5.831 128.790 122.820 0.232 0.000 3.277 137 A HA 0.503 4.825 4.320 0.003 0.000 0.281 137 A C -2.976 174.698 177.584 0.150 0.000 1.179 137 A CA -0.620 51.552 52.037 0.226 0.000 0.879 137 A CB 0.237 19.385 19.000 0.247 0.000 1.374 137 A HN 0.710 nan 8.150 nan 0.000 0.590 138 P HA 0.411 nan 4.420 nan 0.000 0.282 138 P C -2.751 174.606 177.300 0.096 0.000 1.274 138 P CA -1.294 61.864 63.100 0.096 0.000 0.770 138 P CB 0.317 32.062 31.700 0.075 0.000 0.867 139 P HA 0.026 nan 4.420 nan 0.000 0.262 139 P C 1.160 178.494 177.300 0.057 0.000 1.182 139 P CA 1.368 64.506 63.100 0.064 0.000 0.761 139 P CB 0.043 31.770 31.700 0.045 0.000 0.795 140 G N 2.621 111.459 108.800 0.063 0.000 2.199 140 G HA2 -0.291 3.671 3.960 0.003 0.000 0.254 140 G HA3 -0.291 3.671 3.960 0.003 0.000 0.254 140 G C 0.382 175.336 174.900 0.091 0.000 0.982 140 G CA 0.326 45.457 45.100 0.052 0.000 0.632 140 G HN 0.528 nan 8.290 nan 0.000 0.529 141 M N 0.207 119.896 119.600 0.148 0.000 3.340 141 M HA 0.259 4.741 4.480 0.003 0.000 0.471 141 M C 1.588 178.058 176.300 0.283 0.000 1.550 141 M CA -0.203 55.262 55.300 0.276 0.000 0.754 141 M CB 1.073 33.890 32.600 0.363 0.000 1.485 141 M HN -0.012 nan 8.290 nan 0.000 0.530 142 V N 1.876 121.905 119.914 0.192 0.000 2.252 142 V HA -0.180 3.942 4.120 0.003 0.000 0.249 142 V C -0.389 175.795 176.094 0.151 0.000 1.056 142 V CA 2.277 64.680 62.300 0.171 0.000 1.022 142 V CB -1.588 30.324 31.823 0.148 0.000 0.641 142 V HN 0.347 nan 8.190 nan 0.000 0.445 143 P HA -0.187 nan 4.420 nan 0.000 0.218 143 P C 1.435 178.819 177.300 0.139 0.000 1.149 143 P CA 1.629 64.775 63.100 0.076 0.000 0.817 143 P CB -0.185 31.531 31.700 0.027 0.000 0.785 144 W N 1.646 122.954 121.300 0.013 0.000 2.363 144 W HA -0.035 4.627 4.660 0.004 0.000 0.296 144 W C 2.406 178.972 176.519 0.077 0.000 1.212 144 W CA 2.150 59.511 57.345 0.026 0.000 1.260 144 W CB -1.065 28.450 29.460 0.092 0.000 1.131 144 W HN -0.055 nan 8.180 nan 0.000 0.530 145 A N -0.284 122.564 122.820 0.046 0.000 1.877 145 A HA -0.159 4.162 4.320 0.003 0.000 0.216 145 A C 2.065 179.601 177.584 -0.080 0.000 1.186 145 A CA 2.422 54.392 52.037 -0.112 0.000 0.620 145 A CB -1.167 17.860 19.000 0.044 0.000 0.822 145 A HN 0.145 nan 8.150 nan 0.000 0.443 146 V N 0.302 120.213 119.914 -0.005 0.000 2.307 146 V HA -0.208 3.914 4.120 0.003 0.000 0.245 146 V C 2.583 178.652 176.094 -0.041 0.000 1.045 146 V CA 1.971 64.257 62.300 -0.024 0.000 1.024 146 V CB -0.826 30.941 31.823 -0.094 0.000 0.651 146 V HN 0.619 nan 8.190 nan 0.000 0.449 147 V N -2.532 117.379 119.914 -0.006 0.000 3.510 147 V HA 0.064 4.186 4.120 0.003 0.000 0.270 147 V C 1.685 177.846 176.094 0.112 0.000 1.201 147 V CA 1.456 63.792 62.300 0.059 0.000 1.166 147 V CB -0.256 31.690 31.823 0.205 0.000 0.825 147 V HN 0.435 nan 8.190 nan 0.000 0.484 148 S N 0.939 116.633 115.700 -0.012 0.000 2.631 148 S HA 0.456 4.928 4.470 0.003 0.000 0.217 148 S C 1.578 176.232 174.600 0.091 0.000 0.958 148 S CA 0.701 58.908 58.200 0.012 0.000 0.920 148 S CB 0.163 63.161 63.200 -0.336 0.000 0.776 148 S HN 1.353 nan 8.310 nan 0.000 0.517 149 G N 1.490 110.309 108.800 0.031 0.000 2.159 149 G HA2 -0.247 3.715 3.960 0.003 0.000 0.227 149 G HA3 -0.247 3.715 3.960 0.003 0.000 0.227 149 G C 0.167 175.058 174.900 -0.014 0.000 0.986 149 G CA -0.016 45.088 45.100 0.006 0.000 0.651 149 G HN 0.485 nan 8.290 nan 0.000 0.523 150 M N 1.696 121.269 119.600 -0.044 0.000 3.561 150 M HA 0.425 4.907 4.480 0.003 0.000 0.230 150 M C 0.246 176.689 176.300 0.238 0.000 1.387 150 M CA 0.036 55.300 55.300 -0.060 0.000 1.570 150 M CB -0.591 31.849 32.600 -0.266 0.000 1.057 150 M HN 0.564 nan 8.290 nan 0.000 0.607 151 N N 0.015 118.858 118.700 0.239 0.000 2.710 151 N HA 0.884 5.626 4.740 0.003 0.000 0.257 151 N C -0.815 174.582 175.510 -0.189 0.000 1.327 151 N CA -0.851 52.250 53.050 0.086 0.000 0.861 151 N CB 1.469 39.956 38.487 0.001 0.000 1.532 151 N HN 0.189 nan 8.380 nan 0.000 0.499 152 G N -0.861 107.462 108.800 -0.795 0.000 2.772 152 G HA2 0.881 4.843 3.960 0.003 0.000 0.284 152 G HA3 0.881 4.843 3.960 0.003 0.000 0.284 152 G C -1.795 172.548 174.900 -0.928 0.000 1.217 152 G CA -0.310 44.252 45.100 -0.897 0.000 0.831 152 G HN 1.043 nan 8.290 nan 0.000 0.523 153 A N -0.940 121.399 122.820 -0.802 0.000 2.609 153 A HA 0.819 5.141 4.320 0.003 0.000 0.291 153 A C -0.950 176.565 177.584 -0.115 0.000 1.096 153 A CA -0.233 51.557 52.037 -0.411 0.000 0.684 153 A CB 1.284 20.024 19.000 -0.434 0.000 1.282 153 A HN 1.863 nan 8.150 nan 0.000 0.412 154 I N -1.608 119.006 120.570 0.072 0.000 2.957 154 I HA 0.858 5.030 4.170 0.003 0.000 0.310 154 I C -0.680 175.459 176.117 0.037 0.000 1.063 154 I CA -1.161 60.179 61.300 0.066 0.000 1.033 154 I CB 2.185 40.295 38.000 0.183 0.000 1.230 154 I HN 0.780 nan 8.210 nan 0.000 0.447 155 M N 4.751 124.345 119.600 -0.011 0.000 2.253 155 M HA 0.547 5.029 4.480 0.003 0.000 0.314 155 M C -1.863 174.469 176.300 0.054 0.000 1.019 155 M CA -0.685 54.631 55.300 0.026 0.000 0.932 155 M CB 1.808 34.381 32.600 -0.046 0.000 1.606 155 M HN 0.539 nan 8.290 nan 0.000 0.430 156 V N 6.817 126.825 119.914 0.157 0.000 2.277 156 V HA 0.333 4.455 4.120 0.003 0.000 0.269 156 V C -0.048 176.165 176.094 0.199 0.000 1.036 156 V CA -0.582 61.794 62.300 0.126 0.000 0.821 156 V CB 0.723 32.646 31.823 0.168 0.000 1.052 156 V HN 0.832 nan 8.190 nan 0.000 0.462 157 L N 6.982 128.217 121.223 0.021 0.000 2.439 157 L HA 0.333 4.675 4.340 0.003 0.000 0.269 157 L C -2.027 174.920 176.870 0.127 0.000 1.179 157 L CA -1.535 53.316 54.840 0.018 0.000 0.828 157 L CB 0.997 42.934 42.059 -0.204 0.000 1.106 157 L HN 0.362 nan 8.230 nan 0.000 0.467 158 P HA 0.064 nan 4.420 nan 0.000 0.269 158 P C 0.011 177.427 177.300 0.194 0.000 1.209 158 P CA -0.131 63.050 63.100 0.135 0.000 0.776 158 P CB 0.472 32.216 31.700 0.074 0.000 0.876 159 R N 1.569 122.160 120.500 0.151 0.000 2.159 159 R HA -0.126 4.216 4.340 0.003 0.000 0.237 159 R C 0.791 177.109 176.300 0.030 0.000 1.131 159 R CA 1.162 57.310 56.100 0.080 0.000 0.982 159 R CB -0.183 30.128 30.300 0.020 0.000 0.868 159 R HN 0.529 nan 8.270 nan 0.000 0.453 160 E N 0.298 120.539 120.200 0.070 0.000 2.419 160 E HA 0.153 4.505 4.350 0.003 0.000 0.190 160 E C 0.735 177.368 176.600 0.055 0.000 1.040 160 E CA 0.242 56.691 56.400 0.082 0.000 0.900 160 E CB 0.240 30.030 29.700 0.150 0.000 1.054 160 E HN 0.424 nan 8.360 nan 0.000 0.462 161 G N 0.800 109.608 108.800 0.013 0.000 2.750 161 G HA2 -0.288 3.674 3.960 0.003 0.000 0.228 161 G HA3 -0.288 3.674 3.960 0.003 0.000 0.228 161 G C -0.247 174.502 174.900 -0.252 0.000 1.367 161 G CA -0.482 44.548 45.100 -0.117 0.000 0.871 161 G HN 0.204 nan 8.290 nan 0.000 0.560 162 L N 0.349 121.337 121.223 -0.393 0.000 2.418 162 L HA 0.672 5.013 4.340 0.003 0.000 0.265 162 L C 0.645 177.195 176.870 -0.534 0.000 1.143 162 L CA -0.486 54.079 54.840 -0.459 0.000 0.809 162 L CB 1.104 42.878 42.059 -0.475 0.000 1.124 162 L HN 0.707 nan 8.230 nan 0.000 0.456 163 H N -1.316 117.691 119.070 -0.105 0.000 2.980 163 H HA 0.274 4.832 4.556 0.003 0.000 0.367 163 H C -0.917 174.388 175.328 -0.038 0.000 1.206 163 H CA -0.939 55.057 56.048 -0.087 0.000 1.126 163 H CB 1.489 31.220 29.762 -0.052 0.000 1.838 163 H HN 0.645 nan 8.280 nan 0.000 0.552 164 D N 0.083 120.452 120.400 -0.052 0.000 2.440 164 D HA 0.095 4.737 4.640 0.003 0.000 0.269 164 D C 1.577 177.896 176.300 0.033 0.000 1.249 164 D CA -0.206 53.722 54.000 -0.121 0.000 1.055 164 D CB 0.030 40.683 40.800 -0.246 0.000 1.104 164 D HN 0.656 nan 8.370 nan 0.000 0.561 165 G N -1.184 107.634 108.800 0.031 0.000 2.509 165 G HA2 -0.216 3.746 3.960 0.003 0.000 0.218 165 G HA3 -0.216 3.746 3.960 0.003 0.000 0.218 165 G C 1.085 176.002 174.900 0.028 0.000 1.124 165 G CA 0.346 45.471 45.100 0.042 0.000 0.776 165 G HN 0.454 nan 8.290 nan 0.000 0.547 166 K N -0.426 119.986 120.400 0.020 0.000 2.397 166 K HA 0.355 4.677 4.320 0.003 0.000 0.202 166 K C 1.429 178.026 176.600 -0.004 0.000 1.022 166 K CA 0.371 56.662 56.287 0.007 0.000 1.141 166 K CB 0.633 33.138 32.500 0.009 0.000 0.857 166 K HN 0.190 nan 8.250 nan 0.000 0.514 167 G N 1.666 110.465 108.800 -0.002 0.000 2.148 167 G HA2 -0.273 3.689 3.960 0.003 0.000 0.254 167 G HA3 -0.273 3.689 3.960 0.003 0.000 0.254 167 G C -0.274 174.661 174.900 0.057 0.000 0.981 167 G CA -0.009 45.061 45.100 -0.050 0.000 0.670 167 G HN 0.121 nan 8.290 nan 0.000 0.528 168 K N 0.690 121.132 120.400 0.070 0.000 2.298 168 K HA 0.593 4.915 4.320 0.003 0.000 0.280 168 K C 0.765 177.409 176.600 0.073 0.000 1.032 168 K CA 0.298 56.622 56.287 0.062 0.000 0.958 168 K CB 1.248 33.738 32.500 -0.017 0.000 0.978 168 K HN 0.684 nan 8.250 nan 0.000 0.472 169 A N 3.996 126.829 122.820 0.022 0.000 2.477 169 A HA 0.244 4.566 4.320 0.003 0.000 0.246 169 A C -0.068 177.326 177.584 -0.317 0.000 1.078 169 A CA -0.190 51.682 52.037 -0.276 0.000 0.770 169 A CB -0.115 18.755 19.000 -0.218 0.000 1.011 169 A HN 0.652 nan 8.150 nan 0.000 0.494 170 L N 2.947 123.906 121.223 -0.439 0.000 2.316 170 L HA 0.387 4.729 4.340 0.003 0.000 0.280 170 L C -0.295 176.448 176.870 -0.213 0.000 1.006 170 L CA -0.154 54.387 54.840 -0.498 0.000 0.836 170 L CB 1.878 43.390 42.059 -0.912 0.000 1.221 170 L HN 0.687 nan 8.230 nan 0.000 0.418 171 T N 1.936 116.493 114.554 0.005 0.000 2.791 171 T HA 0.422 4.774 4.350 0.003 0.000 0.288 171 T C -0.543 174.283 174.700 0.210 0.000 0.999 171 T CA -0.451 61.645 62.100 -0.006 0.000 0.952 171 T CB 0.464 69.271 68.868 -0.102 0.000 0.938 171 T HN 0.282 nan 8.240 nan 0.000 0.444 172 Y N 0.819 121.259 120.300 0.234 0.000 2.307 172 Y HA 0.498 5.050 4.550 0.003 0.000 0.324 172 Y C 0.772 176.667 175.900 -0.009 0.000 1.238 172 Y CA -1.099 57.032 58.100 0.052 0.000 1.280 172 Y CB 0.548 38.995 38.460 -0.021 0.000 1.248 172 Y HN 0.413 nan 8.280 nan 0.000 0.508 173 D N 0.936 121.412 120.400 0.127 0.000 2.240 173 D HA -0.005 4.637 4.640 0.003 0.000 0.206 173 D C 0.108 176.473 176.300 0.108 0.000 0.963 173 D CA 1.039 55.081 54.000 0.069 0.000 0.863 173 D CB 0.318 41.141 40.800 0.039 0.000 0.973 173 D HN 0.744 nan 8.370 nan 0.000 0.501 174 K N -0.263 120.222 120.400 0.142 0.000 2.548 174 K HA 0.603 4.925 4.320 0.003 0.000 0.282 174 K C -1.416 175.141 176.600 -0.072 0.000 1.006 174 K CA -0.854 55.459 56.287 0.045 0.000 0.892 174 K CB 2.433 34.882 32.500 -0.085 0.000 1.499 174 K HN -0.069 nan 8.250 nan 0.000 0.433 175 I N 0.927 121.344 120.570 -0.255 0.000 2.656 175 I HA 0.477 4.649 4.170 0.003 0.000 0.292 175 I C -1.963 173.907 176.117 -0.411 0.000 1.144 175 I CA -0.786 60.312 61.300 -0.337 0.000 1.038 175 I CB 1.640 39.419 38.000 -0.368 0.000 1.244 175 I HN 0.695 nan 8.210 nan 0.000 0.420 176 Y N 6.023 126.293 120.300 -0.050 0.000 2.524 176 Y HA 0.452 5.004 4.550 0.003 0.000 0.344 176 Y C -1.134 174.751 175.900 -0.026 0.000 1.012 176 Y CA -0.537 57.514 58.100 -0.082 0.000 1.068 176 Y CB 1.808 40.182 38.460 -0.143 0.000 1.249 176 Y HN 0.442 nan 8.280 nan 0.000 0.468 177 Y N 2.181 122.473 120.300 -0.012 0.000 2.345 177 Y HA 0.655 5.207 4.550 0.003 0.000 0.331 177 Y C -1.484 174.317 175.900 -0.164 0.000 0.959 177 Y CA -1.799 56.253 58.100 -0.079 0.000 1.204 177 Y CB 0.792 39.211 38.460 -0.068 0.000 1.135 177 Y HN 0.351 nan 8.280 nan 0.000 0.477 178 V N 6.650 126.253 119.914 -0.519 0.000 2.318 178 V HA 0.528 4.650 4.120 0.003 0.000 0.271 178 V C 0.572 176.057 176.094 -1.014 0.000 1.030 178 V CA -0.400 61.417 62.300 -0.804 0.000 0.844 178 V CB 0.960 32.307 31.823 -0.793 0.000 1.015 178 V HN 0.996 nan 8.190 nan 0.000 0.460 179 G N 3.567 111.755 108.800 -1.021 0.000 2.322 179 G HA2 0.526 4.488 3.960 0.003 0.000 0.309 179 G HA3 0.526 4.488 3.960 0.003 0.000 0.309 179 G C -0.515 174.194 174.900 -0.318 0.000 1.121 179 G CA -0.312 44.402 45.100 -0.644 0.000 0.886 179 G HN 0.709 nan 8.290 nan 0.000 0.447 180 E N 1.304 121.403 120.200 -0.169 0.000 2.175 180 E HA 0.420 4.772 4.350 0.003 0.000 0.278 180 E C -0.762 175.793 176.600 -0.075 0.000 0.969 180 E CA -0.699 55.736 56.400 0.058 0.000 0.796 180 E CB 1.269 31.140 29.700 0.285 0.000 1.104 180 E HN 0.341 nan 8.360 nan 0.000 0.395 181 Q N 3.610 123.303 119.800 -0.178 0.000 2.330 181 Q HA 0.196 4.538 4.340 0.003 0.000 0.269 181 Q C -1.715 174.009 176.000 -0.460 0.000 1.022 181 Q CA -0.836 54.726 55.803 -0.402 0.000 0.796 181 Q CB 1.288 29.606 28.738 -0.699 0.000 1.271 181 Q HN 0.541 nan 8.270 nan 0.000 0.450 182 D N 3.469 123.654 120.400 -0.359 0.000 2.295 182 D HA 0.245 4.887 4.640 0.003 0.000 0.248 182 D C -0.781 175.274 176.300 -0.409 0.000 1.154 182 D CA -0.076 53.725 54.000 -0.332 0.000 0.857 182 D CB 0.321 41.029 40.800 -0.153 0.000 1.117 182 D HN 0.211 nan 8.370 nan 0.000 0.468 183 F N 1.139 120.923 119.950 -0.278 0.000 2.507 183 F HA 0.378 4.907 4.527 0.003 0.000 0.327 183 F C -0.411 175.159 175.800 -0.383 0.000 1.068 183 F CA -1.057 56.837 58.000 -0.177 0.000 0.965 183 F CB 1.507 40.415 39.000 -0.153 0.000 1.192 183 F HN 0.192 nan 8.300 nan 0.000 0.476 184 Y N 1.554 122.030 120.300 0.292 0.000 2.681 184 Y HA 0.501 5.053 4.550 0.003 0.000 0.347 184 Y C -0.734 175.286 175.900 0.200 0.000 1.029 184 Y CA -0.954 57.272 58.100 0.209 0.000 1.279 184 Y CB 1.149 39.697 38.460 0.148 0.000 1.096 184 Y HN 0.149 nan 8.280 nan 0.000 0.580 185 V N 4.809 124.905 119.914 0.304 0.000 2.370 185 V HA 0.398 4.520 4.120 0.003 0.000 0.279 185 V C -2.208 174.128 176.094 0.403 0.000 1.029 185 V CA -2.432 60.035 62.300 0.278 0.000 0.870 185 V CB 1.403 33.265 31.823 0.065 0.000 0.984 185 V HN 0.404 nan 8.190 nan 0.000 0.451 186 P HA 0.302 nan 4.420 nan 0.000 0.269 186 P C -0.539 176.933 177.300 0.286 0.000 1.215 186 P CA -0.146 63.136 63.100 0.303 0.000 0.780 186 P CB 0.605 32.503 31.700 0.330 0.000 0.898 187 R N 1.091 121.674 120.500 0.137 0.000 2.803 187 R HA 0.405 4.747 4.340 0.003 0.000 0.276 187 R C -0.124 176.178 176.300 0.003 0.000 0.978 187 R CA -0.833 55.264 56.100 -0.005 0.000 0.939 187 R CB 0.956 31.170 30.300 -0.144 0.000 1.179 187 R HN 0.486 nan 8.270 nan 0.000 0.472 188 D N -0.251 120.130 120.400 -0.031 0.000 2.411 188 D HA -0.054 4.588 4.640 0.003 0.000 0.251 188 D C 0.629 176.908 176.300 -0.036 0.000 1.201 188 D CA -0.555 53.431 54.000 -0.024 0.000 0.996 188 D CB 0.500 41.281 40.800 -0.031 0.000 1.101 188 D HN 0.672 nan 8.370 nan 0.000 0.504 189 E N -0.555 119.630 120.200 -0.025 0.000 2.333 189 E HA -0.210 4.142 4.350 0.003 0.000 0.198 189 E C 0.545 177.123 176.600 -0.037 0.000 1.007 189 E CA 0.642 57.026 56.400 -0.026 0.000 0.845 189 E CB -0.435 29.255 29.700 -0.016 0.000 0.766 189 E HN 0.290 nan 8.360 nan 0.000 0.507 190 N N 0.562 119.235 118.700 -0.044 0.000 2.398 190 N HA 0.033 4.775 4.740 0.003 0.000 0.188 190 N C 1.049 176.514 175.510 -0.076 0.000 1.122 190 N CA 0.944 53.964 53.050 -0.050 0.000 0.866 190 N CB 0.994 39.456 38.487 -0.043 0.000 0.970 190 N HN 0.466 nan 8.380 nan 0.000 0.462 191 G N 0.657 109.395 108.800 -0.103 0.000 2.159 191 G HA2 -0.295 3.667 3.960 0.003 0.000 0.256 191 G HA3 -0.295 3.667 3.960 0.003 0.000 0.256 191 G C 0.027 174.771 174.900 -0.260 0.000 0.977 191 G CA 0.068 45.066 45.100 -0.170 0.000 0.652 191 G HN 0.269 nan 8.290 nan 0.000 0.531 192 K N 0.062 120.353 120.400 -0.181 0.000 2.205 192 K HA 0.564 4.886 4.320 0.003 0.000 0.279 192 K C 0.218 176.722 176.600 -0.161 0.000 1.027 192 K CA -0.576 55.614 56.287 -0.160 0.000 0.932 192 K CB 0.364 32.827 32.500 -0.061 0.000 1.032 192 K HN 0.269 nan 8.250 nan 0.000 0.466 193 Y N 2.063 122.377 120.300 0.022 0.000 2.511 193 Y HA -0.004 4.548 4.550 0.003 0.000 0.332 193 Y C 0.727 176.625 175.900 -0.003 0.000 1.177 193 Y CA 0.160 58.282 58.100 0.037 0.000 1.422 193 Y CB 0.527 39.023 38.460 0.061 0.000 1.271 193 Y HN 0.289 nan 8.280 nan 0.000 0.550 194 K N 3.707 124.196 120.400 0.149 0.000 2.126 194 K HA 0.368 4.690 4.320 0.003 0.000 0.257 194 K C -0.625 175.905 176.600 -0.116 0.000 1.007 194 K CA -0.768 55.481 56.287 -0.063 0.000 0.928 194 K CB 0.818 33.216 32.500 -0.169 0.000 1.013 194 K HN 0.516 nan 8.250 nan 0.000 0.473 195 K N 1.510 121.737 120.400 -0.289 0.000 2.328 195 K HA 0.414 4.736 4.320 0.003 0.000 0.246 195 K C -1.280 175.074 176.600 -0.410 0.000 0.955 195 K CA -0.815 55.365 56.287 -0.179 0.000 0.817 195 K CB 1.409 33.876 32.500 -0.056 0.000 1.208 195 K HN 0.381 nan 8.250 nan 0.000 0.432 196 Y N 0.199 120.601 120.300 0.170 0.000 2.477 196 Y HA 0.153 4.705 4.550 0.003 0.000 0.347 196 Y C 1.024 177.063 175.900 0.233 0.000 0.981 196 Y CA -0.790 57.406 58.100 0.159 0.000 1.033 196 Y CB 1.981 40.506 38.460 0.108 0.000 1.245 196 Y HN 0.642 nan 8.280 nan 0.000 0.455 197 E N 1.757 122.112 120.200 0.259 0.000 2.047 197 E HA 0.019 4.371 4.350 0.003 0.000 0.191 197 E C 0.193 176.907 176.600 0.190 0.000 0.987 197 E CA 1.098 57.616 56.400 0.197 0.000 0.799 197 E CB 0.176 29.945 29.700 0.115 0.000 0.752 197 E HN 0.557 nan 8.360 nan 0.000 0.449 198 A N 0.491 123.332 122.820 0.036 0.000 2.384 198 A HA 0.395 4.717 4.320 0.003 0.000 0.312 198 A C -2.161 175.167 177.584 -0.427 0.000 1.113 198 A CA -1.475 50.501 52.037 -0.101 0.000 0.779 198 A CB 0.970 19.965 19.000 -0.009 0.000 1.307 198 A HN -0.193 nan 8.150 nan 0.000 0.436 199 P HA -0.081 nan 4.420 nan 0.000 0.215 199 P C 1.645 178.980 177.300 0.058 0.000 1.157 199 P CA 2.043 64.971 63.100 -0.287 0.000 0.863 199 P CB 0.111 31.833 31.700 0.036 0.000 0.787 200 G N -0.044 108.809 108.800 0.088 0.000 2.462 200 G HA2 -0.250 3.712 3.960 0.003 0.000 0.220 200 G HA3 -0.250 3.712 3.960 0.003 0.000 0.220 200 G C 1.137 176.002 174.900 -0.058 0.000 1.121 200 G CA 0.810 45.936 45.100 0.044 0.000 0.758 200 G HN 0.179 nan 8.290 nan 0.000 0.559 201 D N 0.983 121.343 120.400 -0.067 0.000 2.182 201 D HA -0.048 4.594 4.640 0.003 0.000 0.201 201 D C 2.596 178.750 176.300 -0.243 0.000 0.986 201 D CA 1.181 55.154 54.000 -0.045 0.000 0.847 201 D CB -0.218 40.647 40.800 0.108 0.000 0.942 201 D HN 0.373 nan 8.370 nan 0.000 0.467 202 A N -0.577 121.929 122.820 -0.524 0.000 2.218 202 A HA -0.043 4.279 4.320 0.003 0.000 0.209 202 A C 1.807 179.127 177.584 -0.440 0.000 1.168 202 A CA -0.010 51.431 52.037 -0.993 0.000 0.804 202 A CB -0.535 17.907 19.000 -0.929 0.000 0.834 202 A HN 0.224 nan 8.150 nan 0.000 0.482 203 Y N 1.070 121.096 120.300 -0.457 0.000 2.030 203 Y HA -0.289 4.263 4.550 0.003 0.000 0.274 203 Y C 2.283 177.912 175.900 -0.453 0.000 1.153 203 Y CA 2.568 60.255 58.100 -0.687 0.000 1.115 203 Y CB -0.160 37.780 38.460 -0.866 0.000 0.969 203 Y HN 0.461 nan 8.280 nan 0.000 0.488 204 E N -0.405 119.698 120.200 -0.162 0.000 2.077 204 E HA -0.222 4.130 4.350 0.003 0.000 0.193 204 E C 1.807 178.311 176.600 -0.160 0.000 0.989 204 E CA 1.303 57.624 56.400 -0.132 0.000 0.800 204 E CB -0.176 29.512 29.700 -0.020 0.000 0.746 204 E HN 0.541 nan 8.360 nan 0.000 0.452 205 D N -0.101 120.232 120.400 -0.112 0.000 2.144 205 D HA -0.106 4.536 4.640 0.003 0.000 0.199 205 D C 1.921 178.191 176.300 -0.051 0.000 0.984 205 D CA 1.200 55.184 54.000 -0.027 0.000 0.834 205 D CB -0.336 40.520 40.800 0.094 0.000 0.955 205 D HN 0.092 nan 8.370 nan 0.000 0.465 206 T N 0.235 114.703 114.554 -0.144 0.000 2.812 206 T HA -0.060 4.292 4.350 0.003 0.000 0.264 206 T C 2.251 176.863 174.700 -0.147 0.000 1.042 206 T CA 0.540 62.596 62.100 -0.073 0.000 1.140 206 T CB -0.247 68.615 68.868 -0.010 0.000 0.870 206 T HN -0.037 nan 8.240 nan 0.000 0.445 207 V N 1.828 121.528 119.914 -0.358 0.000 2.392 207 V HA -0.205 3.917 4.120 0.003 0.000 0.249 207 V C 2.492 178.483 176.094 -0.172 0.000 1.059 207 V CA 1.739 63.838 62.300 -0.335 0.000 1.051 207 V CB -0.574 30.961 31.823 -0.479 0.000 0.658 207 V HN 0.466 nan 8.190 nan 0.000 0.455 208 K N 0.100 120.429 120.400 -0.118 0.000 2.032 208 K HA -0.195 4.127 4.320 0.003 0.000 0.209 208 K C 2.006 178.600 176.600 -0.009 0.000 1.048 208 K CA 2.036 58.294 56.287 -0.048 0.000 0.927 208 K CB -0.246 32.242 32.500 -0.021 0.000 0.712 208 K HN 0.344 nan 8.250 nan 0.000 0.441 209 V N 1.389 121.321 119.914 0.030 0.000 2.295 209 V HA -0.276 3.846 4.120 0.003 0.000 0.246 209 V C 2.412 178.560 176.094 0.090 0.000 1.049 209 V CA 2.075 64.445 62.300 0.118 0.000 1.024 209 V CB -0.452 31.506 31.823 0.226 0.000 0.648 209 V HN 0.391 nan 8.190 nan 0.000 0.447 210 M N -0.451 119.091 119.600 -0.096 0.000 2.106 210 M HA -0.233 4.249 4.480 0.003 0.000 0.259 210 M C 2.368 178.538 176.300 -0.217 0.000 1.068 210 M CA 1.950 56.995 55.300 -0.424 0.000 1.100 210 M CB -0.504 31.826 32.600 -0.450 0.000 1.351 210 M HN 0.189 nan 8.290 nan 0.000 0.404 211 R N -0.344 120.090 120.500 -0.111 0.000 2.237 211 R HA -0.080 4.262 4.340 0.003 0.000 0.219 211 R C 2.171 178.464 176.300 -0.012 0.000 1.080 211 R CA 1.641 57.705 56.100 -0.060 0.000 0.995 211 R CB -0.635 29.636 30.300 -0.049 0.000 0.875 211 R HN 0.539 nan 8.270 nan 0.000 0.462 212 T N -1.433 113.135 114.554 0.023 0.000 3.072 212 T HA 0.031 4.383 4.350 0.003 0.000 0.266 212 T C 1.104 175.852 174.700 0.080 0.000 1.127 212 T CA 0.308 62.441 62.100 0.055 0.000 1.107 212 T CB -0.202 68.715 68.868 0.081 0.000 0.910 212 T HN 0.295 nan 8.240 nan 0.000 0.513 213 L N 0.141 121.417 121.223 0.088 0.000 4.179 213 L HA -0.143 4.199 4.340 0.003 0.000 0.418 213 L C -0.431 176.573 176.870 0.222 0.000 1.168 213 L CA 0.626 55.547 54.840 0.135 0.000 0.972 213 L CB -2.877 39.227 42.059 0.075 0.000 2.005 213 L HN 0.384 nan 8.230 nan 0.000 0.935 214 T N 0.736 115.455 114.554 0.275 0.000 2.912 214 T HA 0.426 4.778 4.350 0.003 0.000 0.326 214 T C -2.155 172.628 174.700 0.138 0.000 1.080 214 T CA -1.019 61.185 62.100 0.172 0.000 1.000 214 T CB 1.880 70.809 68.868 0.101 0.000 1.008 214 T HN -0.022 nan 8.240 nan 0.000 0.473 215 P HA 0.130 nan 4.420 nan 0.000 0.271 215 P C 1.063 178.240 177.300 -0.205 0.000 1.218 215 P CA -0.228 62.544 63.100 -0.546 0.000 0.780 215 P CB 0.786 32.141 31.700 -0.576 0.000 0.901 216 T N -1.271 113.210 114.554 -0.122 0.000 3.014 216 T HA 0.014 4.366 4.350 0.003 0.000 0.263 216 T C 0.234 174.792 174.700 -0.236 0.000 1.078 216 T CA 0.870 62.968 62.100 -0.004 0.000 1.135 216 T CB -0.514 68.517 68.868 0.271 0.000 0.895 216 T HN 0.513 nan 8.240 nan 0.000 0.480 217 H N -0.735 118.264 119.070 -0.119 0.000 2.894 217 H HA 0.696 5.254 4.556 0.003 0.000 0.367 217 H C -1.527 173.712 175.328 -0.148 0.000 1.144 217 H CA -0.842 55.148 56.048 -0.096 0.000 1.180 217 H CB 2.258 32.008 29.762 -0.020 0.000 1.758 217 H HN 0.022 nan 8.280 nan 0.000 0.541 218 V N 3.430 123.298 119.914 -0.077 0.000 2.482 218 V HA 0.537 4.659 4.120 0.003 0.000 0.295 218 V C -0.547 175.397 176.094 -0.250 0.000 1.026 218 V CA -0.770 61.422 62.300 -0.180 0.000 0.856 218 V CB 1.381 33.080 31.823 -0.206 0.000 1.001 218 V HN 0.676 nan 8.190 nan 0.000 0.424 219 V N 1.297 121.069 119.914 -0.237 0.000 3.040 219 V HA 0.779 4.901 4.120 0.003 0.000 0.312 219 V C -1.224 174.764 176.094 -0.177 0.000 1.115 219 V CA -0.835 61.313 62.300 -0.253 0.000 0.998 219 V CB 2.441 34.238 31.823 -0.043 0.000 1.042 219 V HN 0.423 nan 8.190 nan 0.000 0.433 220 F N 1.245 121.118 119.950 -0.129 0.000 2.422 220 F HA 0.572 5.101 4.527 0.003 0.000 0.333 220 F C 1.275 176.976 175.800 -0.165 0.000 1.095 220 F CA -0.804 57.090 58.000 -0.177 0.000 1.038 220 F CB 0.648 39.546 39.000 -0.170 0.000 1.156 220 F HN 0.934 nan 8.300 nan 0.000 0.483 221 N N 1.326 120.021 118.700 -0.009 0.000 2.721 221 N HA -0.243 4.499 4.740 0.003 0.000 0.249 221 N C 1.014 176.521 175.510 -0.005 0.000 1.072 221 N CA 0.615 53.628 53.050 -0.061 0.000 0.710 221 N CB -0.686 37.752 38.487 -0.081 0.000 0.993 221 N HN 1.172 nan 8.380 nan 0.000 0.547 222 G N -2.046 106.770 108.800 0.025 0.000 2.179 222 G HA2 -0.055 3.907 3.960 0.003 0.000 0.260 222 G HA3 -0.055 3.907 3.960 0.003 0.000 0.260 222 G C -0.030 174.951 174.900 0.134 0.000 0.977 222 G CA 0.653 45.822 45.100 0.116 0.000 0.641 222 G HN 1.313 nan 8.290 nan 0.000 0.533 223 A N -1.320 121.535 122.820 0.058 0.000 2.605 223 A HA 0.754 5.076 4.320 0.003 0.000 0.294 223 A C -0.123 177.448 177.584 -0.021 0.000 1.062 223 A CA 0.080 52.124 52.037 0.011 0.000 0.682 223 A CB 1.099 20.084 19.000 -0.025 0.000 1.278 223 A HN 1.469 nan 8.150 nan 0.000 0.410 224 V N 1.579 121.478 119.914 -0.025 0.000 2.644 224 V HA 0.352 4.474 4.120 0.003 0.000 0.305 224 V C 1.717 177.777 176.094 -0.057 0.000 1.053 224 V CA 2.094 64.363 62.300 -0.052 0.000 1.186 224 V CB 0.338 32.150 31.823 -0.019 0.000 0.895 224 V HN 2.486 nan 8.190 nan 0.000 0.490 225 G N 3.849 112.598 108.800 -0.085 0.000 2.155 225 G HA2 -0.253 3.709 3.960 0.003 0.000 0.257 225 G HA3 -0.253 3.709 3.960 0.003 0.000 0.257 225 G C 0.966 175.825 174.900 -0.068 0.000 0.983 225 G CA 0.512 45.562 45.100 -0.083 0.000 0.676 225 G HN 1.447 nan 8.290 nan 0.000 0.528 226 A N -0.718 122.071 122.820 -0.052 0.000 2.019 226 A HA 0.355 4.677 4.320 0.003 0.000 0.219 226 A C 1.893 179.441 177.584 -0.059 0.000 1.164 226 A CA 1.632 53.646 52.037 -0.039 0.000 0.644 226 A CB -0.095 18.892 19.000 -0.022 0.000 0.805 226 A HN 0.966 nan 8.150 nan 0.000 0.449 227 L N 0.398 121.573 121.223 -0.080 0.000 3.218 227 L HA 0.195 4.537 4.340 0.003 0.000 0.279 227 L C 0.390 177.160 176.870 -0.167 0.000 1.287 227 L CA 0.005 54.762 54.840 -0.138 0.000 1.024 227 L CB 0.219 42.177 42.059 -0.168 0.000 1.409 227 L HN 0.416 nan 8.230 nan 0.000 0.580 228 T N -4.199 110.258 114.554 -0.161 0.000 2.883 228 T HA 0.807 5.159 4.350 0.003 0.000 0.284 228 T C 0.822 175.516 174.700 -0.011 0.000 1.041 228 T CA 0.077 62.041 62.100 -0.226 0.000 1.007 228 T CB 2.412 71.003 68.868 -0.463 0.000 1.220 228 T HN 0.249 nan 8.240 nan 0.000 0.552 229 G N 1.178 110.070 108.800 0.154 0.000 2.591 229 G HA2 -0.299 3.663 3.960 0.003 0.000 0.298 229 G HA3 -0.299 3.663 3.960 0.003 0.000 0.298 229 G C 0.373 175.327 174.900 0.089 0.000 1.195 229 G CA 0.619 45.797 45.100 0.130 0.000 0.989 229 G HN 0.817 nan 8.290 nan 0.000 0.551 230 D N 1.202 121.636 120.400 0.056 0.000 2.363 230 D HA 0.065 4.707 4.640 0.003 0.000 0.226 230 D C 1.868 178.193 176.300 0.042 0.000 1.020 230 D CA 0.924 54.953 54.000 0.048 0.000 0.892 230 D CB 0.085 40.909 40.800 0.041 0.000 0.900 230 D HN 0.531 nan 8.370 nan 0.000 0.531 231 K N 0.335 120.750 120.400 0.024 0.000 2.440 231 K HA 0.315 4.637 4.320 0.003 0.000 0.206 231 K C 0.358 176.921 176.600 -0.060 0.000 1.025 231 K CA -0.306 55.983 56.287 0.004 0.000 1.135 231 K CB 1.307 33.805 32.500 -0.004 0.000 0.856 231 K HN -0.069 nan 8.250 nan 0.000 0.502 232 A N 1.392 124.190 122.820 -0.037 0.000 2.520 232 A HA 0.123 4.445 4.320 0.003 0.000 0.235 232 A C 0.356 177.800 177.584 -0.232 0.000 1.065 232 A CA 0.082 52.059 52.037 -0.100 0.000 0.764 232 A CB 0.041 19.064 19.000 0.038 0.000 1.002 232 A HN 0.245 nan 8.150 nan 0.000 0.502 233 M N 1.235 120.499 119.600 -0.561 0.000 2.198 233 M HA 0.350 4.832 4.480 0.003 0.000 0.315 233 M C 0.805 176.907 176.300 -0.330 0.000 1.134 233 M CA 0.448 55.267 55.300 -0.803 0.000 1.171 233 M CB 0.802 32.280 32.600 -1.870 0.000 1.413 233 M HN 0.876 nan 8.290 nan 0.000 0.467 234 T N -0.982 113.568 114.554 -0.007 0.000 2.916 234 T HA 0.940 5.292 4.350 0.003 0.000 0.292 234 T C -0.893 173.926 174.700 0.198 0.000 1.055 234 T CA -0.851 61.331 62.100 0.137 0.000 1.009 234 T CB 2.041 70.993 68.868 0.140 0.000 1.118 234 T HN 0.894 nan 8.240 nan 0.000 0.497 235 A N 0.519 123.332 122.820 -0.011 0.000 2.536 235 A HA 0.988 5.310 4.320 0.003 0.000 0.293 235 A C -1.250 176.247 177.584 -0.145 0.000 1.119 235 A CA -0.687 51.276 52.037 -0.124 0.000 0.654 235 A CB 0.823 19.536 19.000 -0.478 0.000 1.291 235 A HN 1.833 nan 8.150 nan 0.000 0.439 236 A N -0.481 122.280 122.820 -0.099 0.000 2.454 236 A HA 0.703 5.025 4.320 0.003 0.000 0.302 236 A C -0.459 177.124 177.584 -0.003 0.000 1.079 236 A CA -0.496 51.519 52.037 -0.037 0.000 0.731 236 A CB 0.991 19.997 19.000 0.009 0.000 1.299 236 A HN 1.675 nan 8.150 nan 0.000 0.413 237 V N 1.455 121.392 119.914 0.038 0.000 2.644 237 V HA 0.358 4.480 4.120 0.003 0.000 0.305 237 V C 1.623 177.743 176.094 0.045 0.000 1.053 237 V CA 2.186 64.528 62.300 0.070 0.000 1.186 237 V CB 0.138 32.002 31.823 0.067 0.000 0.895 237 V HN 2.161 nan 8.190 nan 0.000 0.490 238 G N 3.522 112.343 108.800 0.035 0.000 2.213 238 G HA2 -0.237 3.725 3.960 0.003 0.000 0.236 238 G HA3 -0.237 3.725 3.960 0.003 0.000 0.236 238 G C 0.197 175.106 174.900 0.015 0.000 0.991 238 G CA 0.254 45.361 45.100 0.012 0.000 0.629 238 G HN 0.750 nan 8.290 nan 0.000 0.517 239 E N 1.135 121.359 120.200 0.040 0.000 2.313 239 E HA 0.504 4.856 4.350 0.003 0.000 0.276 239 E C 0.098 176.710 176.600 0.020 0.000 1.031 239 E CA -0.391 56.035 56.400 0.044 0.000 0.857 239 E CB 0.338 30.073 29.700 0.058 0.000 1.040 239 E HN 0.320 nan 8.360 nan 0.000 0.408 240 K N 2.784 123.161 120.400 -0.038 0.000 2.234 240 K HA 0.358 4.680 4.320 0.003 0.000 0.277 240 K C -1.199 175.257 176.600 -0.239 0.000 1.038 240 K CA -0.645 55.508 56.287 -0.224 0.000 0.888 240 K CB 1.726 34.129 32.500 -0.162 0.000 1.091 240 K HN 0.200 nan 8.250 nan 0.000 0.467 241 V N 4.307 124.021 119.914 -0.334 0.000 2.540 241 V HA 0.308 4.430 4.120 0.003 0.000 0.302 241 V C -0.873 175.049 176.094 -0.288 0.000 1.035 241 V CA -1.042 61.169 62.300 -0.148 0.000 0.873 241 V CB 1.662 33.572 31.823 0.145 0.000 0.992 241 V HN 0.563 nan 8.190 nan 0.000 0.428 242 L N 6.205 127.277 121.223 -0.252 0.000 2.275 242 L HA 0.630 4.972 4.340 0.003 0.000 0.288 242 L C -0.545 176.298 176.870 -0.046 0.000 1.046 242 L CA 0.243 54.976 54.840 -0.178 0.000 0.805 242 L CB 1.018 42.807 42.059 -0.449 0.000 1.193 242 L HN 0.550 nan 8.230 nan 0.000 0.426 243 I N 6.064 126.681 120.570 0.079 0.000 2.359 243 I HA 0.316 4.488 4.170 0.003 0.000 0.284 243 I C -0.593 175.645 176.117 0.202 0.000 1.018 243 I CA -0.763 60.620 61.300 0.139 0.000 1.173 243 I CB 1.538 39.605 38.000 0.112 0.000 1.326 243 I HN 0.231 nan 8.210 nan 0.000 0.462 244 V N 5.625 125.648 119.914 0.182 0.000 2.546 244 V HA 0.258 4.380 4.120 0.003 0.000 0.284 244 V C -0.435 175.857 176.094 0.330 0.000 1.050 244 V CA -0.367 62.078 62.300 0.242 0.000 0.981 244 V CB 1.216 33.138 31.823 0.166 0.000 0.990 244 V HN 0.645 nan 8.190 nan 0.000 0.474 245 H N 2.428 121.647 119.070 0.248 0.000 2.782 245 H HA 0.639 5.197 4.556 0.003 0.000 0.347 245 H C -0.343 175.091 175.328 0.176 0.000 1.038 245 H CA -0.178 55.986 56.048 0.193 0.000 1.255 245 H CB 1.601 31.506 29.762 0.239 0.000 1.623 245 H HN 0.804 nan 8.280 nan 0.000 0.525 246 S N 4.529 120.378 115.700 0.249 0.000 2.568 246 S HA 0.483 4.955 4.470 0.003 0.000 0.293 246 S C -1.124 173.563 174.600 0.145 0.000 1.089 246 S CA -0.959 57.366 58.200 0.208 0.000 0.945 246 S CB 2.442 65.756 63.200 0.189 0.000 1.077 246 S HN 0.606 nan 8.310 nan 0.000 0.485 247 Q N 0.598 120.450 119.800 0.087 0.000 2.309 247 Q HA 0.514 4.856 4.340 0.003 0.000 0.254 247 Q C 0.128 176.123 176.000 -0.008 0.000 0.938 247 Q CA -0.374 55.447 55.803 0.030 0.000 0.789 247 Q CB 1.686 30.444 28.738 0.034 0.000 1.313 247 Q HN 0.968 nan 8.270 nan 0.000 0.438 248 A N 3.195 125.989 122.820 -0.044 0.000 2.119 248 A HA -0.044 4.278 4.320 0.003 0.000 0.216 248 A C 1.218 178.753 177.584 -0.081 0.000 1.152 248 A CA 1.627 53.618 52.037 -0.077 0.000 0.708 248 A CB 0.166 19.091 19.000 -0.125 0.000 0.805 248 A HN 0.634 nan 8.150 nan 0.000 0.460 249 N N -1.999 116.671 118.700 -0.050 0.000 2.266 249 N HA 0.145 4.887 4.740 0.003 0.000 0.217 249 N C 0.155 175.670 175.510 0.009 0.000 1.211 249 N CA 0.004 53.036 53.050 -0.029 0.000 0.881 249 N CB 0.542 39.018 38.487 -0.018 0.000 1.153 249 N HN 0.341 nan 8.380 nan 0.000 0.489 250 R N 0.117 120.621 120.500 0.006 0.000 2.668 250 R HA 0.268 4.610 4.340 0.003 0.000 0.272 250 R C -1.514 174.772 176.300 -0.025 0.000 1.019 250 R CA -0.639 55.471 56.100 0.018 0.000 0.894 250 R CB 0.946 31.274 30.300 0.047 0.000 1.228 250 R HN 0.003 nan 8.270 nan 0.000 0.460 251 D N 1.138 121.522 120.400 -0.026 0.000 2.400 251 D HA 0.126 4.768 4.640 0.003 0.000 0.238 251 D C -0.195 176.013 176.300 -0.154 0.000 1.157 251 D CA 0.767 54.681 54.000 -0.144 0.000 0.889 251 D CB 1.503 42.314 40.800 0.019 0.000 1.199 251 D HN 0.427 nan 8.370 nan 0.000 0.436 252 T N -0.379 113.984 114.554 -0.318 0.000 2.864 252 T HA 0.585 4.937 4.350 0.003 0.000 0.299 252 T C -1.435 173.086 174.700 -0.299 0.000 1.166 252 T CA -0.991 60.978 62.100 -0.218 0.000 1.007 252 T CB 1.033 69.819 68.868 -0.136 0.000 1.219 252 T HN 0.502 nan 8.240 nan 0.000 0.506 253 R N 1.945 122.319 120.500 -0.210 0.000 2.629 253 R HA 0.406 4.747 4.340 0.003 0.000 0.275 253 R C -3.206 172.844 176.300 -0.418 0.000 1.719 253 R CA -1.781 54.209 56.100 -0.184 0.000 1.472 253 R CB 0.759 31.085 30.300 0.044 0.000 1.237 253 R HN 0.314 nan 8.270 nan 0.000 0.589 254 P HA 0.083 nan 4.420 nan 0.000 0.272 254 P C -1.097 175.420 177.300 -1.305 0.000 1.223 254 P CA -0.007 62.435 63.100 -1.097 0.000 0.784 254 P CB 0.513 31.482 31.700 -1.219 0.000 0.923 255 H N 1.033 119.480 119.070 -1.038 0.000 3.026 255 H HA 0.499 5.057 4.556 0.003 0.000 0.352 255 H C -1.785 173.371 175.328 -0.286 0.000 1.090 255 H CA -0.859 54.809 56.048 -0.633 0.000 1.268 255 H CB 0.770 30.422 29.762 -0.183 0.000 1.816 255 H HN 0.175 nan 8.280 nan 0.000 0.518 256 L N 6.780 127.791 121.223 -0.353 0.000 2.259 256 L HA 0.410 4.752 4.340 0.003 0.000 0.288 256 L C -0.911 175.942 176.870 -0.029 0.000 1.051 256 L CA -0.198 54.668 54.840 0.043 0.000 0.824 256 L CB -0.010 42.060 42.059 0.019 0.000 1.206 256 L HN 0.624 nan 8.230 nan 0.000 0.429 257 I N 6.504 127.272 120.570 0.331 0.000 2.494 257 I HA 0.266 4.438 4.170 0.003 0.000 0.289 257 I C 1.395 177.651 176.117 0.232 0.000 1.106 257 I CA 0.808 62.325 61.300 0.362 0.000 1.369 257 I CB -0.006 38.205 38.000 0.352 0.000 1.410 257 I HN 0.910 nan 8.210 nan 0.000 0.523 258 G N 4.132 113.002 108.800 0.117 0.000 2.195 258 G HA2 -0.157 3.805 3.960 0.003 0.000 0.224 258 G HA3 -0.157 3.805 3.960 0.003 0.000 0.224 258 G C 0.303 175.286 174.900 0.138 0.000 0.990 258 G CA -0.232 44.889 45.100 0.037 0.000 0.639 258 G HN 0.945 nan 8.290 nan 0.000 0.514 259 G N -1.365 107.425 108.800 -0.016 0.000 3.262 259 G HA2 0.766 4.728 3.960 0.003 0.000 0.229 259 G HA3 0.766 4.728 3.960 0.003 0.000 0.229 259 G C -0.895 173.445 174.900 -0.933 0.000 1.280 259 G CA -0.245 44.625 45.100 -0.383 0.000 0.951 259 G HN 0.600 nan 8.290 nan 0.000 0.589 260 H N -2.606 115.943 119.070 -0.868 0.000 2.960 260 H HA 0.544 5.102 4.556 0.003 0.000 0.323 260 H C -0.059 174.973 175.328 -0.493 0.000 1.326 260 H CA -0.174 55.616 56.048 -0.430 0.000 1.124 260 H CB 1.839 31.493 29.762 -0.180 0.000 1.853 260 H HN 0.785 nan 8.280 nan 0.000 0.536 261 G N 0.320 109.046 108.800 -0.124 0.000 2.475 261 G HA2 0.123 4.085 3.960 0.003 0.000 0.322 261 G HA3 0.123 4.085 3.960 0.003 0.000 0.322 261 G C -0.171 174.587 174.900 -0.236 0.000 1.044 261 G CA -0.381 44.447 45.100 -0.453 0.000 1.047 261 G HN 0.591 nan 8.290 nan 0.000 0.436 262 D N 1.222 121.594 120.400 -0.047 0.000 2.123 262 D HA -0.067 4.575 4.640 0.003 0.000 0.196 262 D C -0.090 175.803 176.300 -0.678 0.000 0.992 262 D CA 1.590 55.446 54.000 -0.240 0.000 0.833 262 D CB 0.087 40.849 40.800 -0.063 0.000 0.954 262 D HN 0.512 nan 8.370 nan 0.000 0.455 263 Y N -0.889 119.302 120.300 -0.181 0.000 2.373 263 Y HA 0.470 5.022 4.550 0.003 0.000 0.336 263 Y C -0.467 175.102 175.900 -0.551 0.000 0.979 263 Y CA -0.936 56.900 58.100 -0.440 0.000 1.080 263 Y CB 2.278 40.378 38.460 -0.601 0.000 1.190 263 Y HN -0.418 nan 8.280 nan 0.000 0.446 264 V N 2.743 122.354 119.914 -0.505 0.000 2.443 264 V HA 0.213 4.335 4.120 0.003 0.000 0.293 264 V C -0.944 174.938 176.094 -0.353 0.000 1.021 264 V CA -1.135 60.888 62.300 -0.462 0.000 0.848 264 V CB 1.405 32.867 31.823 -0.600 0.000 0.998 264 V HN 0.782 nan 8.190 nan 0.000 0.424 265 W N 4.116 125.423 121.300 0.011 0.000 2.072 265 W HA 0.321 4.983 4.660 0.003 0.000 0.413 265 W C 1.134 177.659 176.519 0.010 0.000 0.865 265 W CA -0.224 57.150 57.345 0.049 0.000 1.579 265 W CB 0.499 30.038 29.460 0.131 0.000 1.720 265 W HN 0.828 nan 8.180 nan 0.000 0.301 266 A N 1.894 124.800 122.820 0.143 0.000 1.933 266 A HA -0.218 4.104 4.320 0.003 0.000 0.218 266 A C 2.133 179.807 177.584 0.149 0.000 1.175 266 A CA 2.363 54.502 52.037 0.170 0.000 0.628 266 A CB -0.666 18.445 19.000 0.185 0.000 0.814 266 A HN 0.483 nan 8.150 nan 0.000 0.444 267 T N -4.341 110.284 114.554 0.118 0.000 3.113 267 T HA 0.349 4.701 4.350 0.003 0.000 0.256 267 T C 1.481 176.157 174.700 -0.039 0.000 1.131 267 T CA 1.164 63.295 62.100 0.052 0.000 1.074 267 T CB -0.188 68.708 68.868 0.046 0.000 0.944 267 T HN 1.738 nan 8.240 nan 0.000 0.516 268 G N 1.359 110.151 108.800 -0.014 0.000 2.184 268 G HA2 -0.216 3.746 3.960 0.003 0.000 0.264 268 G HA3 -0.216 3.746 3.960 0.003 0.000 0.264 268 G C -0.078 174.502 174.900 -0.533 0.000 0.975 268 G CA 0.171 45.145 45.100 -0.210 0.000 0.642 268 G HN 0.625 nan 8.290 nan 0.000 0.536 269 K N -0.037 120.171 120.400 -0.321 0.000 2.265 269 K HA 0.564 4.886 4.320 0.003 0.000 0.267 269 K C 0.595 177.109 176.600 -0.143 0.000 0.994 269 K CA -1.103 54.955 56.287 -0.381 0.000 0.860 269 K CB 0.896 33.281 32.500 -0.192 0.000 1.099 269 K HN 0.138 nan 8.250 nan 0.000 0.448 270 F N 0.662 120.546 119.950 -0.109 0.000 2.558 270 F HA -0.067 4.463 4.527 0.004 0.000 0.298 270 F C 1.430 177.272 175.800 0.071 0.000 1.119 270 F CA 0.191 58.090 58.000 -0.168 0.000 1.451 270 F CB 0.201 39.013 39.000 -0.313 0.000 1.091 270 F HN 0.424 nan 8.300 nan 0.000 0.563 271 N N -0.383 118.447 118.700 0.217 0.000 2.467 271 N HA -0.013 4.729 4.740 0.003 0.000 0.184 271 N C 0.148 175.762 175.510 0.172 0.000 1.106 271 N CA 0.542 53.699 53.050 0.178 0.000 0.892 271 N CB -0.123 38.439 38.487 0.124 0.000 0.969 271 N HN -0.017 nan 8.380 nan 0.000 0.454 272 T N 3.132 117.806 114.554 0.200 0.000 2.743 272 T HA 0.313 4.665 4.350 0.003 0.000 0.293 272 T C -2.469 172.385 174.700 0.256 0.000 0.945 272 T CA -1.285 60.924 62.100 0.181 0.000 1.030 272 T CB 1.812 70.767 68.868 0.145 0.000 0.912 272 T HN -0.024 nan 8.240 nan 0.000 0.483 273 P HA 0.185 nan 4.420 nan 0.000 0.269 273 P C -2.371 174.937 177.300 0.014 0.000 1.209 273 P CA -1.252 61.929 63.100 0.134 0.000 0.776 273 P CB -0.284 31.457 31.700 0.069 0.000 0.876 274 P HA 0.134 nan 4.420 nan 0.000 0.275 274 P C -0.549 176.587 177.300 -0.273 0.000 1.228 274 P CA -0.038 62.742 63.100 -0.534 0.000 0.786 274 P CB 0.691 31.651 31.700 -1.234 0.000 0.927 275 D N 0.191 120.452 120.400 -0.232 0.000 2.357 275 D HA 0.235 4.877 4.640 0.003 0.000 0.242 275 D C 0.197 176.358 176.300 -0.231 0.000 1.153 275 D CA 0.152 54.054 54.000 -0.162 0.000 0.918 275 D CB 0.782 41.524 40.800 -0.096 0.000 1.181 275 D HN 0.188 nan 8.370 nan 0.000 0.435 276 V N -2.381 117.412 119.914 -0.202 0.000 2.914 276 V HA 0.447 4.569 4.120 0.003 0.000 0.314 276 V C -0.383 175.574 176.094 -0.228 0.000 1.084 276 V CA -0.942 61.182 62.300 -0.293 0.000 0.963 276 V CB 2.075 33.707 31.823 -0.320 0.000 1.025 276 V HN 0.516 nan 8.190 nan 0.000 0.432 277 D N 0.297 120.534 120.400 -0.272 0.000 2.870 277 D HA -0.134 4.508 4.640 0.003 0.000 0.228 277 D C 0.192 176.441 176.300 -0.084 0.000 1.147 277 D CA 1.007 54.882 54.000 -0.207 0.000 0.757 277 D CB -0.616 40.063 40.800 -0.202 0.000 1.091 277 D HN 0.810 nan 8.370 nan 0.000 0.429 278 Q N 0.143 119.920 119.800 -0.039 0.000 2.352 278 Q HA 0.120 4.462 4.340 0.003 0.000 0.260 278 Q C 1.775 177.942 176.000 0.278 0.000 0.976 278 Q CA 0.247 56.118 55.803 0.114 0.000 0.881 278 Q CB 1.006 29.816 28.738 0.120 0.000 1.235 278 Q HN 0.595 nan 8.270 nan 0.000 0.419 279 E N 0.876 121.242 120.200 0.277 0.000 2.075 279 E HA 0.034 4.386 4.350 0.003 0.000 0.190 279 E C -0.310 176.440 176.600 0.249 0.000 0.969 279 E CA 0.569 57.120 56.400 0.252 0.000 0.815 279 E CB 0.372 30.206 29.700 0.222 0.000 0.776 279 E HN 0.359 nan 8.360 nan 0.000 0.457 280 T N 1.146 115.857 114.554 0.260 0.000 2.991 280 T HA 0.393 4.745 4.350 0.003 0.000 0.303 280 T C -1.427 173.410 174.700 0.228 0.000 1.015 280 T CA -0.868 61.288 62.100 0.094 0.000 1.007 280 T CB 0.842 69.709 68.868 -0.002 0.000 1.034 280 T HN 0.359 nan 8.240 nan 0.000 0.446 281 W N 2.182 123.517 121.300 0.058 0.000 2.594 281 W HA 0.868 5.530 4.660 0.003 0.000 0.365 281 W C -1.175 175.426 176.519 0.136 0.000 1.196 281 W CA -1.452 55.941 57.345 0.080 0.000 1.258 281 W CB 0.620 30.113 29.460 0.054 0.000 1.405 281 W HN 0.508 nan 8.180 nan 0.000 0.640 282 F N 2.086 122.148 119.950 0.188 0.000 2.518 282 F HA 0.615 5.144 4.527 0.003 0.000 0.323 282 F C -1.153 174.705 175.800 0.096 0.000 1.129 282 F CA -1.680 56.358 58.000 0.063 0.000 0.920 282 F CB 0.924 39.952 39.000 0.047 0.000 1.160 282 F HN 0.250 nan 8.300 nan 0.000 0.440 283 I N 8.479 128.698 120.570 -0.585 0.000 2.410 283 I HA 0.355 4.527 4.170 0.003 0.000 0.286 283 I C -2.310 173.408 176.117 -0.665 0.000 1.009 283 I CA -2.136 58.927 61.300 -0.395 0.000 1.111 283 I CB 1.911 39.815 38.000 -0.160 0.000 1.262 283 I HN 0.380 nan 8.210 nan 0.000 0.443 284 P HA 0.105 nan 4.420 nan 0.000 0.275 284 P C 0.188 177.413 177.300 -0.124 0.000 1.228 284 P CA -0.126 62.816 63.100 -0.263 0.000 0.786 284 P CB 0.714 32.428 31.700 0.024 0.000 0.927 285 G N 0.689 109.448 108.800 -0.069 0.000 2.265 285 G HA2 0.283 4.245 3.960 0.003 0.000 0.240 285 G HA3 0.283 4.245 3.960 0.003 0.000 0.240 285 G C 1.005 175.924 174.900 0.032 0.000 1.270 285 G CA 0.369 45.461 45.100 -0.015 0.000 0.901 285 G HN 0.912 nan 8.290 nan 0.000 0.507 286 G N -0.137 108.694 108.800 0.053 0.000 2.131 286 G HA2 0.286 4.247 3.960 0.003 0.000 0.223 286 G HA3 0.286 4.247 3.960 0.003 0.000 0.223 286 G C 0.300 175.333 174.900 0.221 0.000 0.990 286 G CA 0.639 45.840 45.100 0.168 0.000 0.671 286 G HN 2.097 nan 8.290 nan 0.000 0.521 287 A N -1.251 121.631 122.820 0.103 0.000 2.569 287 A HA 1.115 5.437 4.320 0.003 0.000 0.290 287 A C -0.076 177.535 177.584 0.044 0.000 1.136 287 A CA 0.237 52.326 52.037 0.087 0.000 0.710 287 A CB 1.302 20.330 19.000 0.046 0.000 1.303 287 A HN 2.083 nan 8.150 nan 0.000 0.413 288 A N -0.529 122.297 122.820 0.011 0.000 2.356 288 A HA 0.934 5.256 4.320 0.003 0.000 0.323 288 A C 0.148 177.741 177.584 0.016 0.000 1.119 288 A CA -0.079 51.976 52.037 0.031 0.000 0.790 288 A CB 1.507 20.505 19.000 -0.003 0.000 1.273 288 A HN 2.182 nan 8.150 nan 0.000 0.452 289 G N -1.149 107.722 108.800 0.119 0.000 2.730 289 G HA2 0.823 4.785 3.960 0.003 0.000 0.289 289 G HA3 0.823 4.785 3.960 0.003 0.000 0.289 289 G C -0.931 174.109 174.900 0.234 0.000 1.341 289 G CA -0.087 45.111 45.100 0.162 0.000 0.932 289 G HN 1.816 nan 8.290 nan 0.000 0.481 290 A N -1.007 121.986 122.820 0.287 0.000 2.459 290 A HA 0.910 5.232 4.320 0.003 0.000 0.296 290 A C -0.437 177.353 177.584 0.343 0.000 1.039 290 A CA 0.040 52.285 52.037 0.347 0.000 0.698 290 A CB 1.527 20.756 19.000 0.381 0.000 1.261 290 A HN 2.139 nan 8.150 nan 0.000 0.405 291 A N 1.262 124.209 122.820 0.211 0.000 2.365 291 A HA 0.817 5.139 4.320 0.003 0.000 0.318 291 A C -1.318 176.381 177.584 0.190 0.000 1.091 291 A CA -0.418 51.604 52.037 -0.026 0.000 0.763 291 A CB 0.873 19.576 19.000 -0.495 0.000 1.248 291 A HN 1.490 nan 8.150 nan 0.000 0.442 292 F N 2.233 122.225 119.950 0.070 0.000 2.467 292 F HA 0.684 5.213 4.527 0.003 0.000 0.336 292 F C -1.319 174.570 175.800 0.149 0.000 1.123 292 F CA -0.611 57.495 58.000 0.177 0.000 0.964 292 F CB 1.437 40.619 39.000 0.303 0.000 1.136 292 F HN 0.591 nan 8.300 nan 0.000 0.447 293 Y N 3.588 123.741 120.300 -0.246 0.000 2.470 293 Y HA 0.458 5.010 4.550 0.004 0.000 0.341 293 Y C -1.054 174.624 175.900 -0.371 0.000 1.021 293 Y CA -1.068 56.867 58.100 -0.274 0.000 1.025 293 Y CB 2.004 40.174 38.460 -0.483 0.000 1.266 293 Y HN 0.534 nan 8.280 nan 0.000 0.448 294 T N 7.131 121.218 114.554 -0.778 0.000 2.743 294 T HA 0.367 4.719 4.350 0.003 0.000 0.292 294 T C -0.567 173.489 174.700 -1.073 0.000 0.972 294 T CA -0.244 61.469 62.100 -0.645 0.000 0.967 294 T CB -0.368 68.348 68.868 -0.253 0.000 0.926 294 T HN 0.368 nan 8.240 nan 0.000 0.459 295 F N 2.716 122.282 119.950 -0.641 0.000 2.572 295 F HA 0.106 4.635 4.527 0.003 0.000 0.370 295 F C 1.804 177.461 175.800 -0.238 0.000 1.103 295 F CA 0.199 57.944 58.000 -0.424 0.000 1.286 295 F CB 0.791 39.657 39.000 -0.223 0.000 1.105 295 F HN 0.483 nan 8.300 nan 0.000 0.583 296 Q N 1.208 121.037 119.800 0.048 0.000 2.280 296 Q HA 0.162 4.503 4.340 0.003 0.000 0.244 296 Q C -0.225 175.793 176.000 0.029 0.000 0.847 296 Q CA 0.362 56.172 55.803 0.012 0.000 0.945 296 Q CB 0.998 29.718 28.738 -0.030 0.000 1.115 296 Q HN 0.606 nan 8.270 nan 0.000 0.513 297 Q N 1.121 121.026 119.800 0.175 0.000 2.372 297 Q HA 0.465 4.806 4.340 0.003 0.000 0.273 297 Q C -2.458 173.750 176.000 0.346 0.000 1.078 297 Q CA -1.832 54.032 55.803 0.102 0.000 0.806 297 Q CB 2.863 31.562 28.738 -0.066 0.000 1.332 297 Q HN -0.001 nan 8.270 nan 0.000 0.435 298 P HA 0.523 nan 4.420 nan 0.000 0.276 298 P C 0.012 177.543 177.300 0.386 0.000 1.261 298 P CA 0.253 63.554 63.100 0.334 0.000 0.800 298 P CB 1.081 32.946 31.700 0.274 0.000 1.066 299 G N -0.363 108.617 108.800 0.299 0.000 2.343 299 G HA2 0.002 3.964 3.960 0.003 0.000 0.562 299 G HA3 0.002 3.964 3.960 0.003 0.000 0.562 299 G C -1.346 173.692 174.900 0.230 0.000 1.269 299 G CA -0.802 44.421 45.100 0.205 0.000 1.011 299 G HN 0.454 nan 8.290 nan 0.000 0.498 300 I N 0.935 121.571 120.570 0.109 0.000 2.371 300 I HA 0.447 4.619 4.170 0.003 0.000 0.290 300 I C -0.222 175.966 176.117 0.118 0.000 1.028 300 I CA -0.514 60.855 61.300 0.115 0.000 1.345 300 I CB 0.280 38.250 38.000 -0.051 0.000 1.407 300 I HN 0.393 nan 8.210 nan 0.000 0.501 301 Y N 3.809 124.219 120.300 0.183 0.000 2.457 301 Y HA 0.673 5.225 4.550 0.003 0.000 0.333 301 Y C 0.527 176.621 175.900 0.322 0.000 1.119 301 Y CA -0.877 57.390 58.100 0.277 0.000 1.143 301 Y CB 1.694 40.396 38.460 0.402 0.000 1.230 301 Y HN 0.637 nan 8.280 nan 0.000 0.469 302 A N 1.760 124.886 122.820 0.510 0.000 2.340 302 A HA 0.651 4.973 4.320 0.003 0.000 0.331 302 A C -2.168 175.762 177.584 0.578 0.000 1.140 302 A CA -0.622 51.758 52.037 0.572 0.000 0.801 302 A CB 0.681 19.986 19.000 0.509 0.000 1.234 302 A HN 0.699 nan 8.150 nan 0.000 0.469 303 Y N 2.046 122.586 120.300 0.400 0.000 2.338 303 Y HA 0.547 5.099 4.550 0.003 0.000 0.333 303 Y C -0.541 175.530 175.900 0.287 0.000 0.968 303 Y CA -0.703 57.597 58.100 0.332 0.000 1.123 303 Y CB 1.773 40.471 38.460 0.396 0.000 1.165 303 Y HN 0.936 nan 8.280 nan 0.000 0.452 304 V N 3.003 122.779 119.914 -0.229 0.000 3.078 304 V HA 0.564 4.686 4.120 0.003 0.000 0.311 304 V C -1.032 174.920 176.094 -0.237 0.000 1.138 304 V CA -1.186 61.019 62.300 -0.160 0.000 1.007 304 V CB 1.967 33.609 31.823 -0.301 0.000 1.045 304 V HN 0.841 nan 8.190 nan 0.000 0.432 305 N N 1.601 120.232 118.700 -0.116 0.000 2.420 305 N HA 0.107 4.849 4.740 0.003 0.000 0.262 305 N C 0.401 175.795 175.510 -0.194 0.000 1.144 305 N CA 0.155 53.112 53.050 -0.154 0.000 0.952 305 N CB 0.257 38.675 38.487 -0.114 0.000 1.081 305 N HN 0.954 nan 8.380 nan 0.000 0.480 306 H N 3.057 122.001 119.070 -0.210 0.000 2.607 306 H HA 0.034 4.592 4.556 0.003 0.000 0.288 306 H C -0.282 174.975 175.328 -0.120 0.000 1.058 306 H CA 0.068 56.008 56.048 -0.181 0.000 1.178 306 H CB -0.083 29.549 29.762 -0.216 0.000 1.340 306 H HN 0.519 nan 8.280 nan 0.000 0.591 307 N N 1.446 120.134 118.700 -0.021 0.000 2.415 307 N HA -0.019 4.723 4.740 0.003 0.000 0.250 307 N C 1.080 176.526 175.510 -0.107 0.000 1.127 307 N CA -0.141 52.893 53.050 -0.026 0.000 0.945 307 N CB 0.394 38.868 38.487 -0.021 0.000 1.196 307 N HN 0.339 nan 8.380 nan 0.000 0.499 308 L N 3.783 124.951 121.223 -0.091 0.000 2.275 308 L HA -0.080 4.262 4.340 0.003 0.000 0.215 308 L C 1.908 178.774 176.870 -0.008 0.000 1.119 308 L CA 0.680 55.472 54.840 -0.081 0.000 0.790 308 L CB -0.104 41.957 42.059 0.003 0.000 0.919 308 L HN 0.575 nan 8.230 nan 0.000 0.443 309 I N -0.217 120.338 120.570 -0.024 0.000 2.202 309 I HA -0.248 3.924 4.170 0.003 0.000 0.242 309 I C 2.397 178.465 176.117 -0.081 0.000 1.091 309 I CA 1.326 62.610 61.300 -0.026 0.000 1.368 309 I CB -0.304 37.682 38.000 -0.024 0.000 1.058 309 I HN 0.248 nan 8.210 nan 0.000 0.410 310 E N 1.137 121.267 120.200 -0.117 0.000 2.110 310 E HA -0.218 4.134 4.350 0.003 0.000 0.193 310 E C 2.339 178.777 176.600 -0.271 0.000 0.988 310 E CA 1.330 57.628 56.400 -0.170 0.000 0.804 310 E CB -0.210 29.398 29.700 -0.152 0.000 0.745 310 E HN 0.537 nan 8.360 nan 0.000 0.458 311 A N 0.602 123.208 122.820 -0.356 0.000 1.855 311 A HA -0.108 4.214 4.320 0.003 0.000 0.215 311 A C 1.751 178.949 177.584 -0.643 0.000 1.191 311 A CA 1.203 52.858 52.037 -0.638 0.000 0.613 311 A CB -0.499 17.939 19.000 -0.936 0.000 0.829 311 A HN 0.218 nan 8.150 nan 0.000 0.442 312 F N -1.322 118.545 119.950 -0.139 0.000 2.717 312 F HA 0.180 4.709 4.527 0.003 0.000 0.297 312 F C 2.229 177.972 175.800 -0.095 0.000 1.113 312 F CA 0.189 58.125 58.000 -0.106 0.000 1.319 312 F CB 0.517 39.465 39.000 -0.087 0.000 1.097 312 F HN 0.106 nan 8.300 nan 0.000 0.595 313 E N 0.113 120.332 120.200 0.032 0.000 2.244 313 E HA 0.181 4.533 4.350 0.003 0.000 0.196 313 E C 2.013 178.565 176.600 -0.079 0.000 0.939 313 E CA 0.684 57.075 56.400 -0.015 0.000 0.884 313 E CB 0.274 29.962 29.700 -0.019 0.000 0.850 313 E HN 0.377 nan 8.360 nan 0.000 0.481 314 L N -1.066 120.081 121.223 -0.126 0.000 2.556 314 L HA 0.315 4.657 4.340 0.003 0.000 0.226 314 L C 1.266 178.031 176.870 -0.175 0.000 1.089 314 L CA 0.624 55.363 54.840 -0.168 0.000 0.864 314 L CB 0.559 42.517 42.059 -0.167 0.000 1.067 314 L HN 0.240 nan 8.230 nan 0.000 0.477 315 G N 0.147 108.814 108.800 -0.221 0.000 2.227 315 G HA2 -0.151 3.811 3.960 0.003 0.000 0.168 315 G HA3 -0.151 3.811 3.960 0.003 0.000 0.168 315 G C 0.390 175.007 174.900 -0.471 0.000 1.006 315 G CA -0.150 44.799 45.100 -0.252 0.000 0.684 315 G HN 0.273 nan 8.290 nan 0.000 0.489 316 A N 0.269 122.719 122.820 -0.617 0.000 3.091 316 A HA 0.858 5.180 4.320 0.003 0.000 0.264 316 A C 0.655 177.634 177.584 -1.009 0.000 1.673 316 A CA 1.059 52.425 52.037 -1.118 0.000 1.362 316 A CB -0.604 17.922 19.000 -0.790 0.000 1.137 316 A HN 2.016 nan 8.150 nan 0.000 0.617 317 A N 0.463 122.838 122.820 -0.743 0.000 2.459 317 A HA 0.819 5.141 4.320 0.003 0.000 0.296 317 A C -0.238 177.362 177.584 0.027 0.000 1.039 317 A CA 0.194 52.083 52.037 -0.247 0.000 0.698 317 A CB 1.061 19.834 19.000 -0.377 0.000 1.261 317 A HN 1.713 nan 8.150 nan 0.000 0.405 318 A N 1.658 124.654 122.820 0.293 0.000 2.435 318 A HA 0.907 5.229 4.320 0.003 0.000 0.296 318 A C -0.671 177.001 177.584 0.146 0.000 1.147 318 A CA -0.552 51.568 52.037 0.138 0.000 0.775 318 A CB 0.948 20.054 19.000 0.176 0.000 1.340 318 A HN 0.967 nan 8.150 nan 0.000 0.427 319 H N -1.300 117.784 119.070 0.024 0.000 2.679 319 H HA 0.611 5.169 4.556 0.003 0.000 0.367 319 H C -1.703 173.539 175.328 -0.143 0.000 1.162 319 H CA -0.441 55.650 56.048 0.072 0.000 1.181 319 H CB 1.921 31.730 29.762 0.078 0.000 1.693 319 H HN 0.503 nan 8.280 nan 0.000 0.538 320 F N 1.196 121.284 119.950 0.231 0.000 2.495 320 F HA 0.353 4.881 4.527 0.003 0.000 0.327 320 F C -0.135 175.719 175.800 0.090 0.000 1.103 320 F CA -0.794 57.238 58.000 0.054 0.000 0.949 320 F CB 1.629 40.615 39.000 -0.023 0.000 1.142 320 F HN 0.195 nan 8.300 nan 0.000 0.457 321 K N 3.344 123.846 120.400 0.170 0.000 2.293 321 K HA 0.619 4.941 4.320 0.003 0.000 0.267 321 K C -1.340 175.304 176.600 0.072 0.000 1.010 321 K CA -0.644 55.724 56.287 0.134 0.000 0.875 321 K CB 2.060 34.613 32.500 0.088 0.000 1.106 321 K HN 0.311 nan 8.250 nan 0.000 0.450 322 V N 2.918 122.886 119.914 0.090 0.000 2.409 322 V HA 0.226 4.348 4.120 0.003 0.000 0.291 322 V C 0.363 176.497 176.094 0.066 0.000 1.020 322 V CA -0.849 61.440 62.300 -0.018 0.000 0.848 322 V CB 1.528 33.272 31.823 -0.131 0.000 0.990 322 V HN 0.890 nan 8.190 nan 0.000 0.430 323 T N 1.525 116.100 114.554 0.035 0.000 2.874 323 T HA 0.889 5.241 4.350 0.003 0.000 0.281 323 T C 0.343 175.087 174.700 0.075 0.000 0.994 323 T CA 0.234 62.372 62.100 0.063 0.000 1.015 323 T CB 1.737 70.633 68.868 0.048 0.000 1.028 323 T HN 1.766 nan 8.240 nan 0.000 0.523 324 G N 0.125 108.978 108.800 0.088 0.000 2.316 324 G HA2 0.130 4.092 3.960 0.003 0.000 0.349 324 G HA3 0.130 4.092 3.960 0.003 0.000 0.349 324 G C -1.373 173.600 174.900 0.122 0.000 1.274 324 G CA -0.739 44.415 45.100 0.090 0.000 1.018 324 G HN 0.983 nan 8.290 nan 0.000 0.486 325 E N -0.088 120.180 120.200 0.112 0.000 2.197 325 E HA 0.343 4.695 4.350 0.003 0.000 0.281 325 E C -0.102 176.603 176.600 0.176 0.000 0.995 325 E CA -0.908 55.576 56.400 0.140 0.000 0.808 325 E CB 0.827 30.585 29.700 0.097 0.000 1.093 325 E HN 0.548 nan 8.360 nan 0.000 0.394 326 W N 5.001 126.333 121.300 0.054 0.000 2.210 326 W HA 0.048 4.709 4.660 0.002 0.000 0.330 326 W C -0.459 176.092 176.519 0.053 0.000 1.334 326 W CA -0.018 57.361 57.345 0.057 0.000 1.227 326 W CB 0.748 30.235 29.460 0.045 0.000 1.178 326 W HN 0.487 nan 8.180 nan 0.000 0.560 327 N N 4.565 122.853 118.700 -0.687 0.000 2.546 327 N HA 0.023 4.765 4.740 0.003 0.000 0.238 327 N C 0.331 175.587 175.510 -0.424 0.000 0.984 327 N CA -0.023 52.779 53.050 -0.413 0.000 0.935 327 N CB 0.539 38.820 38.487 -0.343 0.000 1.122 327 N HN 0.390 nan 8.380 nan 0.000 0.510 328 D N 1.491 121.884 120.400 -0.012 0.000 2.317 328 D HA -0.130 4.512 4.640 0.003 0.000 0.211 328 D C 0.737 177.084 176.300 0.079 0.000 0.966 328 D CA 0.580 54.684 54.000 0.174 0.000 0.876 328 D CB 0.495 41.439 40.800 0.240 0.000 0.927 328 D HN 0.615 nan 8.370 nan 0.000 0.519 329 D N 0.860 121.265 120.400 0.008 0.000 2.097 329 D HA -0.091 4.551 4.640 0.003 0.000 0.197 329 D C 2.318 178.613 176.300 -0.008 0.000 0.984 329 D CA 0.648 54.651 54.000 0.004 0.000 0.826 329 D CB -0.118 40.676 40.800 -0.010 0.000 0.973 329 D HN 0.154 nan 8.370 nan 0.000 0.460 330 L N -1.081 120.103 121.223 -0.065 0.000 2.056 330 L HA 0.022 4.363 4.340 0.003 0.000 0.207 330 L C 1.307 178.172 176.870 -0.009 0.000 1.078 330 L CA 0.599 55.401 54.840 -0.063 0.000 0.749 330 L CB -0.081 41.895 42.059 -0.138 0.000 0.901 330 L HN 0.170 nan 8.230 nan 0.000 0.433 331 M N -1.495 118.117 119.600 0.020 0.000 2.365 331 M HA 0.313 4.795 4.480 0.003 0.000 0.288 331 M C -1.474 175.058 176.300 0.388 0.000 1.152 331 M CA -0.136 55.281 55.300 0.194 0.000 0.948 331 M CB 2.422 35.183 32.600 0.268 0.000 1.729 331 M HN -0.264 nan 8.290 nan 0.000 0.487 332 T N 1.425 116.151 114.554 0.285 0.000 2.982 332 T HA 0.355 4.707 4.350 0.003 0.000 0.321 332 T C -1.463 173.318 174.700 0.134 0.000 1.229 332 T CA -0.354 61.900 62.100 0.256 0.000 1.044 332 T CB 1.864 70.855 68.868 0.206 0.000 1.184 332 T HN 0.657 nan 8.240 nan 0.000 0.477 333 S N 3.109 118.851 115.700 0.069 0.000 2.423 333 S HA 0.250 4.721 4.470 0.003 0.000 0.302 333 S C 1.421 176.035 174.600 0.024 0.000 1.143 333 S CA -0.601 57.613 58.200 0.023 0.000 1.080 333 S CB -0.167 63.015 63.200 -0.030 0.000 1.081 333 S HN 0.532 nan 8.310 nan 0.000 0.522 334 V N 5.237 125.170 119.914 0.032 0.000 2.379 334 V HA 0.097 4.219 4.120 0.003 0.000 0.245 334 V C 0.640 176.742 176.094 0.014 0.000 1.044 334 V CA 1.018 63.334 62.300 0.027 0.000 1.036 334 V CB -0.368 31.473 31.823 0.030 0.000 0.664 334 V HN 0.728 nan 8.190 nan 0.000 0.453 335 L N 0.291 121.519 121.223 0.009 0.000 2.446 335 L HA 0.767 5.109 4.340 0.003 0.000 0.268 335 L C -0.051 176.815 176.870 -0.005 0.000 0.975 335 L CA -0.523 54.318 54.840 0.001 0.000 0.848 335 L CB 0.990 43.050 42.059 0.003 0.000 1.225 335 L HN 0.047 nan 8.230 nan 0.000 0.410 336 A N 5.752 128.563 122.820 -0.014 0.000 2.425 336 A HA 0.586 4.908 4.320 0.003 0.000 0.242 336 A C -2.186 175.387 177.584 -0.019 0.000 1.077 336 A CA -0.920 51.103 52.037 -0.023 0.000 0.781 336 A CB -0.743 18.237 19.000 -0.032 0.000 1.020 336 A HN 0.663 nan 8.150 nan 0.000 0.494 337 P HA 0.060 nan 4.420 nan 0.000 0.255 337 P C -0.457 176.833 177.300 -0.017 0.000 1.161 337 P CA 0.959 64.048 63.100 -0.018 0.000 0.768 337 P CB 0.099 31.785 31.700 -0.022 0.000 0.746 338 S N 1.521 117.213 115.700 -0.013 0.000 2.550 338 S HA 0.705 5.177 4.470 0.003 0.000 0.270 338 S C 0.268 174.862 174.600 -0.009 0.000 1.145 338 S CA -0.727 57.466 58.200 -0.011 0.000 0.852 338 S CB 1.389 64.583 63.200 -0.010 0.000 1.119 338 S HN 0.486 nan 8.310 nan 0.000 0.465 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925