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 2ppd_1_C 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 0.000 177.608 177.584 0.040 0.000 1.274 4 A CA 0.000 52.079 52.037 0.070 0.000 0.836 4 A CB 0.000 19.064 19.000 0.107 0.000 0.831 5 T N -0.243 114.318 114.554 0.013 0.000 2.849 5 T HA 0.584 4.934 4.350 0.001 0.000 0.284 5 T C 1.529 176.212 174.700 -0.028 0.000 1.004 5 T CA 0.352 62.450 62.100 -0.003 0.000 1.021 5 T CB 1.295 70.159 68.868 -0.007 0.000 1.013 5 T HN 2.054 nan 8.240 nan 0.000 0.527 6 A N 1.475 124.275 122.820 -0.033 0.000 1.917 6 A HA 0.075 4.395 4.320 0.001 0.000 0.219 6 A C 2.663 180.207 177.584 -0.067 0.000 1.182 6 A CA 2.141 54.144 52.037 -0.057 0.000 0.633 6 A CB -1.614 17.361 19.000 -0.041 0.000 0.819 6 A HN 1.280 nan 8.150 nan 0.000 0.448 7 A N -0.321 122.471 122.820 -0.046 0.000 1.865 7 A HA -0.215 4.106 4.320 0.001 0.000 0.217 7 A C 1.922 179.474 177.584 -0.053 0.000 1.191 7 A CA 1.808 53.818 52.037 -0.044 0.000 0.623 7 A CB -0.658 18.324 19.000 -0.030 0.000 0.826 7 A HN 0.637 nan 8.150 nan 0.000 0.444 8 E N -0.413 119.759 120.200 -0.046 0.000 2.085 8 E HA -0.186 4.164 4.350 0.001 0.000 0.194 8 E C 1.882 178.434 176.600 -0.080 0.000 0.994 8 E CA 1.381 57.755 56.400 -0.044 0.000 0.801 8 E CB -0.324 29.365 29.700 -0.019 0.000 0.743 8 E HN 0.717 nan 8.360 nan 0.000 0.453 9 I N 0.910 121.401 120.570 -0.133 0.000 2.226 9 I HA -0.267 3.903 4.170 0.001 0.000 0.245 9 I C 2.513 178.502 176.117 -0.213 0.000 1.100 9 I CA 0.917 62.057 61.300 -0.266 0.000 1.374 9 I CB -0.313 37.438 38.000 -0.414 0.000 1.057 9 I HN 0.093 nan 8.210 nan 0.000 0.413 10 A N 0.655 123.386 122.820 -0.148 0.000 1.978 10 A HA -0.142 4.178 4.320 0.001 0.000 0.220 10 A C 2.362 179.892 177.584 -0.090 0.000 1.170 10 A CA 1.871 53.840 52.037 -0.112 0.000 0.636 10 A CB -0.657 18.294 19.000 -0.082 0.000 0.810 10 A HN 0.455 nan 8.150 nan 0.000 0.448 11 A N -1.016 121.757 122.820 -0.078 0.000 2.251 11 A HA 0.454 4.775 4.320 0.001 0.000 0.209 11 A C 0.841 178.392 177.584 -0.056 0.000 1.187 11 A CA -0.209 51.794 52.037 -0.057 0.000 0.823 11 A CB -0.308 18.666 19.000 -0.044 0.000 0.846 11 A HN 0.429 nan 8.150 nan 0.000 0.486 12 L N 0.822 122.002 121.223 -0.072 0.000 2.417 12 L HA 0.261 4.601 4.340 0.001 0.000 0.268 12 L C -2.187 174.651 176.870 -0.055 0.000 1.158 12 L CA -2.006 52.801 54.840 -0.055 0.000 0.819 12 L CB 0.312 42.336 42.059 -0.058 0.000 1.112 12 L HN 0.039 nan 8.230 nan 0.000 0.458 13 P HA 0.147 nan 4.420 nan 0.000 0.268 13 P C -0.993 176.275 177.300 -0.054 0.000 1.205 13 P CA -0.248 62.826 63.100 -0.044 0.000 0.771 13 P CB 0.536 32.214 31.700 -0.036 0.000 0.858 14 R N 1.717 122.180 120.500 -0.063 0.000 2.407 14 R HA 0.446 4.787 4.340 0.001 0.000 0.303 14 R C -0.146 176.102 176.300 -0.086 0.000 0.981 14 R CA -0.377 55.675 56.100 -0.079 0.000 0.905 14 R CB 0.931 31.182 30.300 -0.081 0.000 1.099 14 R HN 0.432 nan 8.270 nan 0.000 0.459 15 Q N 2.404 122.136 119.800 -0.113 0.000 2.310 15 Q HA 0.305 4.646 4.340 0.001 0.000 0.270 15 Q C -1.082 174.793 176.000 -0.208 0.000 1.025 15 Q CA -0.695 55.028 55.803 -0.132 0.000 0.772 15 Q CB 1.337 30.008 28.738 -0.112 0.000 1.253 15 Q HN 0.387 nan 8.270 nan 0.000 0.450 16 K N 2.532 122.820 120.400 -0.187 0.000 2.227 16 K HA 0.381 4.701 4.320 0.001 0.000 0.280 16 K C -0.868 175.572 176.600 -0.268 0.000 1.041 16 K CA -0.414 55.736 56.287 -0.230 0.000 0.905 16 K CB 1.623 34.036 32.500 -0.145 0.000 1.068 16 K HN 0.340 nan 8.250 nan 0.000 0.470 17 V N 3.133 122.788 119.914 -0.433 0.000 2.483 17 V HA 0.170 4.290 4.120 0.001 0.000 0.295 17 V C -0.379 175.572 176.094 -0.238 0.000 1.035 17 V CA -0.782 61.262 62.300 -0.426 0.000 0.896 17 V CB 1.728 33.079 31.823 -0.786 0.000 0.986 17 V HN 0.672 nan 8.190 nan 0.000 0.447 18 E N 3.667 123.793 120.200 -0.124 0.000 2.109 18 E HA 0.508 4.859 4.350 0.001 0.000 0.278 18 E C -0.788 175.854 176.600 0.070 0.000 0.954 18 E CA -0.142 56.253 56.400 -0.009 0.000 0.779 18 E CB 1.258 30.964 29.700 0.011 0.000 1.093 18 E HN 0.490 nan 8.360 nan 0.000 0.401 19 L N 3.120 124.427 121.223 0.139 0.000 2.395 19 L HA 0.440 4.780 4.340 0.001 0.000 0.269 19 L C -0.073 176.925 176.870 0.213 0.000 1.133 19 L CA -0.826 54.158 54.840 0.239 0.000 0.812 19 L CB 0.669 42.876 42.059 0.247 0.000 1.125 19 L HN 0.327 nan 8.230 nan 0.000 0.452 20 V N -1.921 118.148 119.914 0.257 0.000 2.815 20 V HA 0.499 4.620 4.120 0.001 0.000 0.314 20 V C -0.636 175.603 176.094 0.242 0.000 1.064 20 V CA -1.117 61.316 62.300 0.221 0.000 0.952 20 V CB 1.853 33.806 31.823 0.217 0.000 1.020 20 V HN 0.518 nan 8.190 nan 0.000 0.439 21 D N 3.566 124.103 120.400 0.228 0.000 2.425 21 D HA 0.338 4.979 4.640 0.001 0.000 0.247 21 D C -2.426 174.028 176.300 0.257 0.000 1.147 21 D CA -0.887 53.245 54.000 0.220 0.000 0.879 21 D CB 0.800 41.712 40.800 0.187 0.000 1.179 21 D HN 0.512 nan 8.370 nan 0.000 0.456 22 P HA 0.013 nan 4.420 nan 0.000 0.267 22 P C -1.866 175.418 177.300 -0.027 0.000 1.201 22 P CA -0.804 62.353 63.100 0.096 0.000 0.775 22 P CB 0.077 31.782 31.700 0.008 0.000 0.854 23 P HA 0.050 nan 4.420 nan 0.000 0.249 23 P C -0.215 177.014 177.300 -0.118 0.000 1.229 23 P CA 0.304 63.270 63.100 -0.223 0.000 0.788 23 P CB 0.058 31.535 31.700 -0.372 0.000 1.072 24 F N -0.003 120.046 119.950 0.166 0.000 2.406 24 F HA 0.227 4.754 4.527 0.001 0.000 0.327 24 F C 1.115 176.983 175.800 0.113 0.000 1.153 24 F CA -0.513 57.562 58.000 0.125 0.000 1.218 24 F CB 0.508 39.571 39.000 0.105 0.000 1.215 24 F HN -0.355 nan 8.300 nan 0.000 0.570 25 V N 1.215 121.285 119.914 0.260 0.000 2.604 25 V HA 0.195 4.315 4.120 0.001 0.000 0.305 25 V C 0.027 176.225 176.094 0.174 0.000 1.043 25 V CA -1.087 61.295 62.300 0.137 0.000 0.888 25 V CB 1.443 33.288 31.823 0.037 0.000 0.995 25 V HN 0.804 nan 8.190 nan 0.000 0.429 26 H N 2.868 122.082 119.070 0.240 0.000 2.913 26 H HA 0.362 4.918 4.556 0.001 0.000 0.365 26 H C 0.265 175.778 175.328 0.308 0.000 1.155 26 H CA -0.013 56.176 56.048 0.236 0.000 1.417 26 H CB 0.807 30.706 29.762 0.228 0.000 1.386 26 H HN 0.787 nan 8.280 nan 0.000 0.614 27 A N 3.638 126.697 122.820 0.398 0.000 2.546 27 A HA 0.141 4.462 4.320 0.001 0.000 0.243 27 A C 0.145 177.969 177.584 0.399 0.000 1.063 27 A CA 0.431 52.621 52.037 0.255 0.000 0.757 27 A CB -0.419 18.665 19.000 0.139 0.000 0.991 27 A HN 1.022 nan 8.150 nan 0.000 0.503 28 H N 0.007 119.183 119.070 0.178 0.000 3.014 28 H HA 0.625 5.182 4.556 0.001 0.000 0.337 28 H C -1.129 174.274 175.328 0.126 0.000 1.320 28 H CA -0.169 55.993 56.048 0.191 0.000 1.128 28 H CB 0.798 30.677 29.762 0.196 0.000 1.862 28 H HN 0.578 nan 8.280 nan 0.000 0.536 29 S N -0.197 115.633 115.700 0.218 0.000 2.578 29 S HA 0.151 4.621 4.470 0.001 0.000 0.283 29 S C 0.866 175.640 174.600 0.290 0.000 1.195 29 S CA -0.404 57.867 58.200 0.118 0.000 1.050 29 S CB 1.580 64.824 63.200 0.073 0.000 1.012 29 S HN 0.685 nan 8.310 nan 0.000 0.511 30 Q N 1.726 121.586 119.800 0.100 0.000 2.033 30 Q HA 0.077 4.418 4.340 0.001 0.000 0.196 30 Q C 0.162 176.300 176.000 0.231 0.000 0.970 30 Q CA 0.912 56.775 55.803 0.100 0.000 0.828 30 Q CB -0.057 28.564 28.738 -0.194 0.000 0.895 30 Q HN 0.584 nan 8.270 nan 0.000 0.440 31 V N 1.755 121.720 119.914 0.084 0.000 2.614 31 V HA 0.219 4.339 4.120 0.001 0.000 0.291 31 V C 0.077 176.120 176.094 -0.086 0.000 1.049 31 V CA -0.589 61.735 62.300 0.040 0.000 1.038 31 V CB 0.970 32.778 31.823 -0.026 0.000 0.980 31 V HN 0.263 nan 8.190 nan 0.000 0.481 32 A N 4.185 126.832 122.820 -0.288 0.000 2.520 32 A HA 0.220 4.541 4.320 0.001 0.000 0.245 32 A C 0.399 177.816 177.584 -0.279 0.000 1.072 32 A CA -0.182 51.478 52.037 -0.630 0.000 0.761 32 A CB -0.206 18.497 19.000 -0.496 0.000 1.004 32 A HN 0.894 nan 8.150 nan 0.000 0.499 33 E N 2.138 122.193 120.200 -0.241 0.000 1.941 33 E HA 0.447 4.798 4.350 0.001 0.000 0.275 33 E C 0.836 177.374 176.600 -0.102 0.000 1.113 33 E CA 0.587 56.913 56.400 -0.123 0.000 0.878 33 E CB 0.369 30.020 29.700 -0.081 0.000 1.070 33 E HN 1.262 nan 8.360 nan 0.000 0.399 34 G N 2.458 111.208 108.800 -0.083 0.000 2.741 34 G HA2 -0.202 3.758 3.960 0.001 0.000 0.222 34 G HA3 -0.202 3.758 3.960 0.001 0.000 0.222 34 G C 0.397 175.262 174.900 -0.059 0.000 1.364 34 G CA -0.835 44.230 45.100 -0.059 0.000 0.866 34 G HN 0.683 nan 8.290 nan 0.000 0.555 35 G N -0.142 108.636 108.800 -0.036 0.000 2.611 35 G HA2 0.583 4.544 3.960 0.001 0.000 0.273 35 G HA3 0.583 4.544 3.960 0.001 0.000 0.273 35 G C -1.971 172.922 174.900 -0.012 0.000 1.305 35 G CA -0.042 45.046 45.100 -0.021 0.000 1.010 35 G HN 0.713 nan 8.290 nan 0.000 0.509 36 P HA 0.141 nan 4.420 nan 0.000 0.264 36 P C -0.453 176.881 177.300 0.056 0.000 1.183 36 P CA 0.543 63.668 63.100 0.042 0.000 0.763 36 P CB 0.390 32.140 31.700 0.084 0.000 0.807 37 K N 0.660 121.097 120.400 0.061 0.000 2.350 37 K HA 0.659 4.980 4.320 0.001 0.000 0.241 37 K C -1.145 175.509 176.600 0.089 0.000 0.994 37 K CA -1.248 55.066 56.287 0.046 0.000 0.839 37 K CB 1.144 33.642 32.500 -0.002 0.000 1.244 37 K HN -0.055 nan 8.250 nan 0.000 0.443 38 V N 2.178 122.106 119.914 0.024 0.000 2.353 38 V HA 0.130 4.251 4.120 0.001 0.000 0.264 38 V C -0.434 175.619 176.094 -0.067 0.000 1.049 38 V CA -0.778 61.521 62.300 -0.001 0.000 0.896 38 V CB 0.937 32.713 31.823 -0.078 0.000 1.025 38 V HN 0.490 nan 8.190 nan 0.000 0.475 39 V N 5.274 125.140 119.914 -0.080 0.000 2.406 39 V HA 0.329 4.449 4.120 0.001 0.000 0.272 39 V C 0.253 176.154 176.094 -0.322 0.000 1.043 39 V CA -0.575 61.601 62.300 -0.207 0.000 0.915 39 V CB 0.997 32.743 31.823 -0.128 0.000 0.988 39 V HN 0.877 nan 8.190 nan 0.000 0.466 40 E N 4.440 124.370 120.200 -0.450 0.000 2.175 40 E HA 0.646 4.996 4.350 0.001 0.000 0.278 40 E C -1.346 174.901 176.600 -0.588 0.000 0.969 40 E CA -0.254 55.937 56.400 -0.349 0.000 0.796 40 E CB 1.670 31.245 29.700 -0.208 0.000 1.104 40 E HN 0.557 nan 8.360 nan 0.000 0.395 41 F N 0.429 120.338 119.950 -0.068 0.000 2.588 41 F HA 0.491 5.018 4.527 0.001 0.000 0.314 41 F C 0.063 175.850 175.800 -0.021 0.000 1.069 41 F CA -0.726 57.242 58.000 -0.053 0.000 0.931 41 F CB 2.469 41.441 39.000 -0.047 0.000 1.260 41 F HN 0.165 nan 8.300 nan 0.000 0.465 42 T N 3.142 117.807 114.554 0.185 0.000 2.916 42 T HA 0.665 5.016 4.350 0.001 0.000 0.298 42 T C -0.754 174.023 174.700 0.128 0.000 1.031 42 T CA -0.714 61.460 62.100 0.124 0.000 0.993 42 T CB 1.473 70.385 68.868 0.073 0.000 1.045 42 T HN 0.410 nan 8.240 nan 0.000 0.454 43 M N 2.692 122.365 119.600 0.121 0.000 2.324 43 M HA 0.472 4.952 4.480 0.001 0.000 0.288 43 M C -1.158 175.219 176.300 0.129 0.000 1.097 43 M CA -0.968 54.413 55.300 0.135 0.000 0.928 43 M CB 2.562 35.255 32.600 0.155 0.000 1.648 43 M HN 0.275 nan 8.290 nan 0.000 0.460 44 V N 3.890 123.869 119.914 0.107 0.000 2.472 44 V HA 0.459 4.580 4.120 0.001 0.000 0.290 44 V C -0.046 176.078 176.094 0.049 0.000 1.037 44 V CA -0.626 61.717 62.300 0.072 0.000 0.908 44 V CB 1.793 33.648 31.823 0.053 0.000 0.985 44 V HN 0.696 nan 8.190 nan 0.000 0.454 45 I N 4.429 124.991 120.570 -0.013 0.000 2.352 45 I HA 0.269 4.439 4.170 0.001 0.000 0.290 45 I C 0.240 176.276 176.117 -0.134 0.000 1.036 45 I CA 0.063 61.272 61.300 -0.152 0.000 1.336 45 I CB 0.555 38.362 38.000 -0.321 0.000 1.407 45 I HN 0.553 nan 8.210 nan 0.000 0.497 46 E N 7.053 127.176 120.200 -0.129 0.000 2.114 46 E HA 0.268 4.619 4.350 0.001 0.000 0.266 46 E C -0.808 175.729 176.600 -0.104 0.000 0.896 46 E CA -0.479 55.874 56.400 -0.079 0.000 0.750 46 E CB 1.421 31.104 29.700 -0.029 0.000 1.121 46 E HN 0.509 nan 8.360 nan 0.000 0.413 47 E N 3.434 123.592 120.200 -0.070 0.000 2.129 47 E HA 0.141 4.492 4.350 0.001 0.000 0.283 47 E C 0.023 176.627 176.600 0.007 0.000 1.080 47 E CA -0.077 56.306 56.400 -0.028 0.000 0.867 47 E CB 0.727 30.447 29.700 0.032 0.000 1.056 47 E HN 0.328 nan 8.360 nan 0.000 0.404 48 K N 1.897 122.294 120.400 -0.005 0.000 2.512 48 K HA 0.429 4.749 4.320 0.001 0.000 0.263 48 K C -0.861 175.702 176.600 -0.062 0.000 0.966 48 K CA -1.076 55.201 56.287 -0.017 0.000 0.851 48 K CB 1.732 34.217 32.500 -0.025 0.000 1.395 48 K HN 0.035 nan 8.250 nan 0.000 0.440 49 K N 2.323 122.657 120.400 -0.111 0.000 2.297 49 K HA 0.299 4.619 4.320 0.001 0.000 0.286 49 K C -0.032 176.471 176.600 -0.162 0.000 1.053 49 K CA -0.468 55.689 56.287 -0.216 0.000 0.940 49 K CB 0.478 32.834 32.500 -0.241 0.000 1.019 49 K HN 0.572 nan 8.250 nan 0.000 0.475 50 I N -0.443 120.011 120.570 -0.194 0.000 2.562 50 I HA 0.426 4.596 4.170 0.001 0.000 0.301 50 I C -0.386 175.598 176.117 -0.222 0.000 1.003 50 I CA -1.278 59.918 61.300 -0.174 0.000 1.127 50 I CB 1.768 39.678 38.000 -0.150 0.000 1.304 50 I HN 0.055 nan 8.210 nan 0.000 0.446 51 V N 5.925 125.733 119.914 -0.176 0.000 2.407 51 V HA 0.252 4.372 4.120 0.001 0.000 0.278 51 V C 0.963 176.935 176.094 -0.204 0.000 1.037 51 V CA -0.320 61.869 62.300 -0.185 0.000 0.900 51 V CB 1.333 33.083 31.823 -0.122 0.000 0.983 51 V HN 0.848 nan 8.190 nan 0.000 0.459 52 I N 0.536 120.931 120.570 -0.291 0.000 4.070 52 I HA 0.435 4.605 4.170 0.001 0.000 0.328 52 I C 0.199 176.196 176.117 -0.200 0.000 1.298 52 I CA -0.021 61.096 61.300 -0.304 0.000 1.173 52 I CB 0.552 38.204 38.000 -0.579 0.000 1.051 52 I HN 0.661 nan 8.210 nan 0.000 0.409 53 D N -0.199 120.106 120.400 -0.157 0.000 2.626 53 D HA 0.104 4.744 4.640 0.001 0.000 0.278 53 D C -0.150 176.132 176.300 -0.031 0.000 1.211 53 D CA -0.377 53.593 54.000 -0.050 0.000 0.903 53 D CB 0.607 41.432 40.800 0.042 0.000 1.408 53 D HN 0.040 nan 8.370 nan 0.000 0.454 54 D N -0.787 119.613 120.400 0.001 0.000 2.363 54 D HA 0.088 4.729 4.640 0.001 0.000 0.226 54 D C 1.210 177.519 176.300 0.013 0.000 1.020 54 D CA 0.520 54.522 54.000 0.002 0.000 0.892 54 D CB -0.310 40.495 40.800 0.008 0.000 0.900 54 D HN 0.436 nan 8.370 nan 0.000 0.531 55 A N -0.181 122.657 122.820 0.030 0.000 2.275 55 A HA 0.556 4.876 4.320 0.001 0.000 0.212 55 A C 1.858 179.459 177.584 0.028 0.000 1.201 55 A CA 0.277 52.343 52.037 0.049 0.000 0.843 55 A CB -0.535 18.531 19.000 0.110 0.000 0.873 55 A HN 0.543 nan 8.150 nan 0.000 0.492 56 G N -0.619 108.175 108.800 -0.010 0.000 2.147 56 G HA2 -0.225 3.736 3.960 0.001 0.000 0.244 56 G HA3 -0.225 3.736 3.960 0.001 0.000 0.244 56 G C 0.283 175.149 174.900 -0.056 0.000 1.005 56 G CA 0.342 45.422 45.100 -0.033 0.000 0.713 56 G HN 0.570 nan 8.290 nan 0.000 0.515 57 T N 1.037 115.539 114.554 -0.086 0.000 2.888 57 T HA 0.414 4.765 4.350 0.001 0.000 0.301 57 T C 0.387 174.940 174.700 -0.245 0.000 1.001 57 T CA 0.451 62.452 62.100 -0.165 0.000 1.147 57 T CB 1.263 69.922 68.868 -0.347 0.000 0.931 57 T HN 0.442 nan 8.240 nan 0.000 0.541 58 E N 1.556 121.637 120.200 -0.198 0.000 2.191 58 E HA 0.564 4.915 4.350 0.001 0.000 0.274 58 E C -0.911 175.533 176.600 -0.261 0.000 0.948 58 E CA -0.787 55.479 56.400 -0.224 0.000 0.802 58 E CB 1.705 31.312 29.700 -0.156 0.000 1.137 58 E HN 0.265 nan 8.360 nan 0.000 0.397 59 V N 2.706 122.409 119.914 -0.351 0.000 2.604 59 V HA 0.137 4.258 4.120 0.001 0.000 0.305 59 V C -0.409 175.543 176.094 -0.236 0.000 1.043 59 V CA -0.861 61.251 62.300 -0.315 0.000 0.888 59 V CB 1.701 33.120 31.823 -0.673 0.000 0.995 59 V HN 0.709 nan 8.190 nan 0.000 0.429 60 H N 3.569 122.607 119.070 -0.054 0.000 3.157 60 H HA 0.370 4.926 4.556 0.001 0.000 0.260 60 H C 0.499 175.781 175.328 -0.077 0.000 1.232 60 H CA 0.144 56.173 56.048 -0.032 0.000 1.488 60 H CB 0.834 30.615 29.762 0.033 0.000 1.548 60 H HN 0.799 nan 8.280 nan 0.000 0.487 61 A N 4.269 127.073 122.820 -0.027 0.000 2.407 61 A HA 0.351 4.671 4.320 0.001 0.000 0.248 61 A C 0.448 177.995 177.584 -0.061 0.000 1.082 61 A CA -0.266 51.754 52.037 -0.028 0.000 0.785 61 A CB 0.373 19.357 19.000 -0.027 0.000 1.020 61 A HN 0.728 nan 8.150 nan 0.000 0.489 62 M N 2.256 121.791 119.600 -0.109 0.000 2.018 62 M HA 0.468 4.948 4.480 0.001 0.000 0.311 62 M C -0.243 175.908 176.300 -0.249 0.000 0.928 62 M CA 0.071 55.246 55.300 -0.208 0.000 0.911 62 M CB 1.692 34.156 32.600 -0.228 0.000 1.447 62 M HN 0.733 nan 8.290 nan 0.000 0.407 63 A N 3.418 126.094 122.820 -0.239 0.000 2.310 63 A HA 0.722 5.042 4.320 0.001 0.000 0.304 63 A C -0.880 176.635 177.584 -0.116 0.000 1.231 63 A CA -0.548 51.411 52.037 -0.130 0.000 0.799 63 A CB 0.333 19.314 19.000 -0.032 0.000 1.162 63 A HN 0.673 nan 8.150 nan 0.000 0.486 64 F N 2.267 122.222 119.950 0.007 0.000 2.590 64 F HA 0.065 4.593 4.527 0.001 0.000 0.389 64 F C 1.485 177.323 175.800 0.063 0.000 1.049 64 F CA 1.561 59.590 58.000 0.048 0.000 1.199 64 F CB 0.023 39.121 39.000 0.164 0.000 1.058 64 F HN 0.862 nan 8.300 nan 0.000 0.556 65 N N 1.944 120.781 118.700 0.229 0.000 2.753 65 N HA -0.228 4.512 4.740 0.001 0.000 0.251 65 N C 0.979 176.558 175.510 0.115 0.000 1.097 65 N CA 1.426 54.573 53.050 0.162 0.000 0.786 65 N CB -1.088 37.512 38.487 0.188 0.000 1.137 65 N HN 1.142 nan 8.380 nan 0.000 0.566 66 G N -2.624 106.225 108.800 0.082 0.000 2.179 66 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 66 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 66 G C 0.143 175.077 174.900 0.057 0.000 0.977 66 G CA 1.378 46.507 45.100 0.050 0.000 0.641 66 G HN 1.362 nan 8.290 nan 0.000 0.533 67 T N -2.642 111.966 114.554 0.090 0.000 2.924 67 T HA 0.741 5.091 4.350 0.001 0.000 0.291 67 T C -0.625 174.127 174.700 0.086 0.000 1.045 67 T CA -0.495 61.655 62.100 0.083 0.000 1.015 67 T CB 3.015 71.942 68.868 0.100 0.000 1.103 67 T HN 0.852 nan 8.240 nan 0.000 0.496 68 V N 3.634 123.584 119.914 0.060 0.000 2.376 68 V HA 0.477 4.597 4.120 0.001 0.000 0.287 68 V C -2.135 173.958 176.094 -0.002 0.000 1.015 68 V CA -1.823 60.507 62.300 0.050 0.000 0.834 68 V CB 1.391 33.267 31.823 0.088 0.000 1.001 68 V HN 0.843 nan 8.190 nan 0.000 0.428 69 P HA 0.236 nan 4.420 nan 0.000 0.277 69 P C 0.402 177.773 177.300 0.119 0.000 1.271 69 P CA -0.010 63.096 63.100 0.009 0.000 0.795 69 P CB 0.892 32.561 31.700 -0.051 0.000 1.101 70 G N 0.459 109.369 108.800 0.183 0.000 2.664 70 G HA2 0.258 4.219 3.960 0.001 0.000 0.242 70 G HA3 0.258 4.219 3.960 0.001 0.000 0.242 70 G C -2.261 172.821 174.900 0.304 0.000 1.225 70 G CA -0.781 44.495 45.100 0.293 0.000 0.849 70 G HN 0.420 nan 8.290 nan 0.000 0.581 71 P HA 0.135 nan 4.420 nan 0.000 0.274 71 P C -0.366 177.040 177.300 0.177 0.000 1.237 71 P CA -0.626 62.632 63.100 0.263 0.000 0.793 71 P CB 1.105 32.942 31.700 0.227 0.000 0.977 72 L N 2.663 123.923 121.223 0.062 0.000 2.360 72 L HA 0.233 4.573 4.340 0.001 0.000 0.276 72 L C 0.305 177.140 176.870 -0.059 0.000 1.121 72 L CA 0.314 55.053 54.840 -0.167 0.000 0.845 72 L CB -0.261 41.608 42.059 -0.316 0.000 1.143 72 L HN 0.297 nan 8.230 nan 0.000 0.452 73 M N 5.080 124.603 119.600 -0.129 0.000 2.209 73 M HA 0.434 4.914 4.480 0.001 0.000 0.355 73 M C -0.948 175.303 176.300 -0.081 0.000 1.171 73 M CA -0.626 54.530 55.300 -0.241 0.000 1.069 73 M CB 1.624 33.721 32.600 -0.840 0.000 1.622 73 M HN 0.251 nan 8.290 nan 0.000 0.459 74 V N 4.666 124.708 119.914 0.213 0.000 2.409 74 V HA 0.653 4.774 4.120 0.001 0.000 0.291 74 V C -0.154 176.101 176.094 0.269 0.000 1.020 74 V CA -0.727 61.604 62.300 0.052 0.000 0.848 74 V CB 1.430 33.057 31.823 -0.328 0.000 0.990 74 V HN 0.756 nan 8.190 nan 0.000 0.430 75 V N 1.871 121.850 119.914 0.108 0.000 3.156 75 V HA 0.754 4.874 4.120 0.001 0.000 0.311 75 V C -0.873 175.218 176.094 -0.004 0.000 1.208 75 V CA -0.845 61.537 62.300 0.137 0.000 1.063 75 V CB 2.228 34.106 31.823 0.092 0.000 1.098 75 V HN 0.802 nan 8.190 nan 0.000 0.452 76 H N -0.387 118.714 119.070 0.051 0.000 2.651 76 H HA 0.547 5.104 4.556 0.001 0.000 0.353 76 H C -0.212 175.122 175.328 0.010 0.000 1.178 76 H CA -0.315 55.759 56.048 0.043 0.000 1.224 76 H CB 1.268 31.052 29.762 0.037 0.000 1.702 76 H HN 0.896 nan 8.280 nan 0.000 0.550 77 Q N 1.105 120.991 119.800 0.143 0.000 2.286 77 Q HA -0.081 4.259 4.340 0.001 0.000 0.290 77 Q C -0.365 175.643 176.000 0.013 0.000 1.049 77 Q CA 0.528 56.370 55.803 0.066 0.000 0.923 77 Q CB 0.173 28.962 28.738 0.085 0.000 1.183 77 Q HN 0.708 nan 8.270 nan 0.000 0.383 78 D N 1.595 121.950 120.400 -0.075 0.000 3.028 78 D HA -0.171 4.469 4.640 0.001 0.000 0.207 78 D C -0.810 175.352 176.300 -0.230 0.000 1.100 78 D CA 1.159 55.061 54.000 -0.163 0.000 0.995 78 D CB -0.566 40.184 40.800 -0.083 0.000 1.108 78 D HN 0.611 nan 8.370 nan 0.000 0.421 79 D N -0.751 119.557 120.400 -0.153 0.000 2.363 79 D HA 0.183 4.824 4.640 0.001 0.000 0.240 79 D C 0.404 176.482 176.300 -0.369 0.000 1.236 79 D CA 0.313 54.235 54.000 -0.129 0.000 0.927 79 D CB 0.227 41.018 40.800 -0.015 0.000 1.150 79 D HN 0.064 nan 8.370 nan 0.000 0.458 80 Y N 0.109 120.322 120.300 -0.146 0.000 2.341 80 Y HA 0.369 4.919 4.550 0.001 0.000 0.337 80 Y C 0.243 175.951 175.900 -0.321 0.000 1.014 80 Y CA -0.744 57.208 58.100 -0.247 0.000 1.111 80 Y CB 1.196 39.551 38.460 -0.175 0.000 1.194 80 Y HN 0.112 nan 8.280 nan 0.000 0.462 81 L N 3.980 124.895 121.223 -0.513 0.000 2.264 81 L HA 0.448 4.788 4.340 0.001 0.000 0.289 81 L C -0.548 176.081 176.870 -0.402 0.000 1.044 81 L CA -0.337 54.201 54.840 -0.502 0.000 0.807 81 L CB 0.821 42.315 42.059 -0.942 0.000 1.192 81 L HN 0.712 nan 8.230 nan 0.000 0.425 82 E N 5.155 125.284 120.200 -0.119 0.000 2.141 82 E HA 0.312 4.663 4.350 0.001 0.000 0.259 82 E C -1.613 175.014 176.600 0.044 0.000 0.883 82 E CA -0.801 55.566 56.400 -0.055 0.000 0.744 82 E CB 1.538 31.205 29.700 -0.055 0.000 1.150 82 E HN 0.515 nan 8.360 nan 0.000 0.420 83 L N 4.229 125.494 121.223 0.071 0.000 2.287 83 L HA 0.454 4.795 4.340 0.001 0.000 0.287 83 L C -0.832 176.107 176.870 0.116 0.000 1.022 83 L CA -0.072 54.854 54.840 0.144 0.000 0.814 83 L CB 1.786 43.972 42.059 0.211 0.000 1.217 83 L HN 0.377 nan 8.230 nan 0.000 0.420 84 T N 6.510 121.126 114.554 0.103 0.000 2.728 84 T HA 0.461 4.811 4.350 0.001 0.000 0.296 84 T C -0.529 174.232 174.700 0.102 0.000 0.940 84 T CA -0.050 62.101 62.100 0.086 0.000 1.013 84 T CB 0.508 69.412 68.868 0.060 0.000 0.912 84 T HN 0.467 nan 8.240 nan 0.000 0.484 85 L N 5.498 126.785 121.223 0.108 0.000 2.313 85 L HA 0.672 5.012 4.340 0.001 0.000 0.283 85 L C -1.145 175.787 176.870 0.104 0.000 1.013 85 L CA -0.568 54.347 54.840 0.125 0.000 0.816 85 L CB 0.851 43.004 42.059 0.155 0.000 1.236 85 L HN 0.597 nan 8.230 nan 0.000 0.419 86 I N 4.551 125.178 120.570 0.096 0.000 2.406 86 I HA 0.394 4.564 4.170 0.001 0.000 0.290 86 I C -0.557 175.598 176.117 0.063 0.000 0.999 86 I CA -0.566 60.777 61.300 0.073 0.000 1.124 86 I CB 1.739 39.775 38.000 0.060 0.000 1.289 86 I HN 0.542 nan 8.210 nan 0.000 0.441 87 N N 8.258 126.998 118.700 0.067 0.000 2.546 87 N HA 0.431 5.171 4.740 0.001 0.000 0.238 87 N C -2.728 172.817 175.510 0.059 0.000 0.984 87 N CA -2.174 50.919 53.050 0.071 0.000 0.935 87 N CB 1.197 39.753 38.487 0.116 0.000 1.122 87 N HN 0.140 nan 8.380 nan 0.000 0.510 88 P HA 0.084 nan 4.420 nan 0.000 0.270 88 P C 0.360 177.686 177.300 0.042 0.000 1.223 88 P CA -0.047 63.076 63.100 0.038 0.000 0.785 88 P CB 0.574 32.291 31.700 0.029 0.000 0.923 89 E N -0.417 119.804 120.200 0.035 0.000 2.265 89 E HA -0.167 4.184 4.350 0.001 0.000 0.196 89 E C 0.903 177.524 176.600 0.034 0.000 0.996 89 E CA 1.456 57.876 56.400 0.033 0.000 0.832 89 E CB -1.118 28.598 29.700 0.026 0.000 0.756 89 E HN 0.450 nan 8.360 nan 0.000 0.491 90 T N -1.814 112.760 114.554 0.033 0.000 3.160 90 T HA 0.045 4.396 4.350 0.001 0.000 0.257 90 T C 0.455 175.181 174.700 0.043 0.000 1.147 90 T CA -0.210 61.911 62.100 0.034 0.000 1.064 90 T CB -0.239 68.646 68.868 0.029 0.000 0.949 90 T HN -0.029 nan 8.240 nan 0.000 0.526 91 N N 1.497 120.228 118.700 0.052 0.000 2.478 91 N HA 0.440 5.181 4.740 0.001 0.000 0.275 91 N C 1.140 176.691 175.510 0.068 0.000 1.221 91 N CA -0.085 53.011 53.050 0.076 0.000 0.979 91 N CB 1.693 40.249 38.487 0.115 0.000 1.202 91 N HN 0.382 nan 8.380 nan 0.000 0.564 92 T N -3.214 111.385 114.554 0.076 0.000 2.986 92 T HA 0.413 4.764 4.350 0.001 0.000 0.264 92 T C 0.332 175.034 174.700 0.004 0.000 0.964 92 T CA 0.014 62.139 62.100 0.041 0.000 0.895 92 T CB -0.014 68.881 68.868 0.044 0.000 1.163 92 T HN 0.184 nan 8.240 nan 0.000 0.517 93 L N 1.639 122.843 121.223 -0.032 0.000 2.341 93 L HA 0.631 4.972 4.340 0.001 0.000 0.267 93 L C -0.055 176.602 176.870 -0.355 0.000 1.009 93 L CA -1.366 53.353 54.840 -0.202 0.000 0.819 93 L CB 2.246 44.128 42.059 -0.296 0.000 1.323 93 L HN 0.134 nan 8.230 nan 0.000 0.425 94 M N 2.530 121.954 119.600 -0.293 0.000 2.228 94 M HA 0.225 4.705 4.480 0.001 0.000 0.351 94 M C -1.075 174.967 176.300 -0.430 0.000 1.233 94 M CA 0.496 55.658 55.300 -0.230 0.000 1.129 94 M CB 0.006 32.544 32.600 -0.102 0.000 1.604 94 M HN 0.520 nan 8.290 nan 0.000 0.457 95 H N 3.612 122.682 119.070 0.001 0.000 2.797 95 H HA 0.602 5.158 4.556 0.001 0.000 0.372 95 H C -0.733 174.614 175.328 0.031 0.000 1.168 95 H CA -0.666 55.375 56.048 -0.012 0.000 1.163 95 H CB 1.829 31.549 29.762 -0.070 0.000 1.778 95 H HN 0.773 nan 8.280 nan 0.000 0.551 96 N N 0.795 119.609 118.700 0.191 0.000 3.439 96 N HA 0.377 5.118 4.740 0.001 0.000 0.313 96 N C -1.419 174.219 175.510 0.213 0.000 1.598 96 N CA -0.713 52.436 53.050 0.165 0.000 0.830 96 N CB 1.935 40.487 38.487 0.110 0.000 1.849 96 N HN 0.616 nan 8.380 nan 0.000 0.598 97 I N -0.412 120.238 120.570 0.133 0.000 2.607 97 I HA 0.311 4.482 4.170 0.001 0.000 0.290 97 I C -1.826 174.230 176.117 -0.102 0.000 1.129 97 I CA -0.506 60.807 61.300 0.023 0.000 1.042 97 I CB 1.824 39.747 38.000 -0.129 0.000 1.242 97 I HN 0.577 nan 8.210 nan 0.000 0.421 98 D N 7.434 127.686 120.400 -0.247 0.000 2.381 98 D HA 0.315 4.955 4.640 0.001 0.000 0.235 98 D C -1.461 174.629 176.300 -0.350 0.000 1.068 98 D CA -0.047 53.798 54.000 -0.259 0.000 0.832 98 D CB 0.797 41.375 40.800 -0.370 0.000 1.101 98 D HN 0.196 nan 8.370 nan 0.000 0.515 99 F N 2.828 122.641 119.950 -0.228 0.000 2.391 99 F HA 0.247 4.774 4.527 0.001 0.000 0.359 99 F C 1.882 177.585 175.800 -0.162 0.000 1.122 99 F CA -0.484 57.358 58.000 -0.263 0.000 1.120 99 F CB 1.141 39.772 39.000 -0.615 0.000 1.142 99 F HN 0.513 nan 8.300 nan 0.000 0.483 100 H N 1.983 121.066 119.070 0.022 0.000 2.521 100 H HA -0.088 4.469 4.556 0.001 0.000 0.286 100 H C 1.872 177.140 175.328 -0.100 0.000 1.034 100 H CA 0.535 56.620 56.048 0.061 0.000 1.278 100 H CB 0.437 30.342 29.762 0.239 0.000 1.386 100 H HN 0.759 nan 8.280 nan 0.000 0.567 101 A N 1.068 123.714 122.820 -0.290 0.000 2.119 101 A HA 0.250 4.571 4.320 0.001 0.000 0.216 101 A C 1.405 178.596 177.584 -0.655 0.000 1.152 101 A CA 0.530 51.967 52.037 -1.000 0.000 0.708 101 A CB -0.028 18.482 19.000 -0.816 0.000 0.805 101 A HN 0.316 nan 8.150 nan 0.000 0.460 102 A N -0.744 121.676 122.820 -0.666 0.000 2.282 102 A HA 0.609 4.930 4.320 0.001 0.000 0.319 102 A C -0.034 177.375 177.584 -0.291 0.000 1.121 102 A CA -0.174 51.437 52.037 -0.711 0.000 0.836 102 A CB 0.428 18.777 19.000 -1.085 0.000 1.146 102 A HN 0.153 nan 8.150 nan 0.000 0.494 103 T N 0.776 115.228 114.554 -0.168 0.000 2.791 103 T HA 0.675 5.026 4.350 0.001 0.000 0.288 103 T C 0.067 174.740 174.700 -0.044 0.000 0.999 103 T CA 0.552 62.605 62.100 -0.078 0.000 0.952 103 T CB 0.877 69.722 68.868 -0.039 0.000 0.938 103 T HN 2.149 nan 8.240 nan 0.000 0.444 104 G N 1.920 110.699 108.800 -0.035 0.000 2.539 104 G HA2 0.423 4.383 3.960 0.001 0.000 0.686 104 G HA3 0.423 4.383 3.960 0.001 0.000 0.686 104 G C 0.120 175.015 174.900 -0.009 0.000 1.258 104 G CA -0.324 44.769 45.100 -0.012 0.000 0.846 104 G HN 1.757 nan 8.290 nan 0.000 0.647 105 A N -0.042 122.781 122.820 0.005 0.000 2.560 105 A HA 0.110 4.430 4.320 0.001 0.000 0.299 105 A C 1.429 179.021 177.584 0.013 0.000 1.484 105 A CA 1.531 53.576 52.037 0.014 0.000 0.749 105 A CB -1.923 17.091 19.000 0.023 0.000 1.072 105 A HN 2.572 nan 8.150 nan 0.000 0.426 106 L N -3.471 117.758 121.223 0.009 0.000 3.678 106 L HA -0.259 4.081 4.340 0.001 0.000 0.425 106 L C 1.574 178.444 176.870 0.000 0.000 1.240 106 L CA 0.853 55.700 54.840 0.012 0.000 0.876 106 L CB -2.046 40.029 42.059 0.028 0.000 1.766 106 L HN 2.387 nan 8.230 nan 0.000 0.917 107 G N -1.549 107.237 108.800 -0.023 0.000 2.153 107 G HA2 0.045 4.006 3.960 0.001 0.000 0.252 107 G HA3 0.045 4.006 3.960 0.001 0.000 0.252 107 G C 1.139 176.022 174.900 -0.028 0.000 0.994 107 G CA 0.705 45.773 45.100 -0.053 0.000 0.698 107 G HN 1.873 nan 8.290 nan 0.000 0.521 108 G N -2.017 106.785 108.800 0.004 0.000 2.218 108 G HA2 0.104 4.064 3.960 0.001 0.000 0.216 108 G HA3 0.104 4.064 3.960 0.001 0.000 0.216 108 G C 1.921 176.859 174.900 0.064 0.000 0.994 108 G CA 1.055 46.192 45.100 0.062 0.000 0.637 108 G HN 1.846 nan 8.290 nan 0.000 0.505 109 G N 0.800 109.621 108.800 0.036 0.000 2.432 109 G HA2 0.218 4.178 3.960 0.001 0.000 0.219 109 G HA3 0.218 4.178 3.960 0.001 0.000 0.219 109 G C 1.712 176.642 174.900 0.050 0.000 1.135 109 G CA 1.816 46.940 45.100 0.041 0.000 0.767 109 G HN 1.462 nan 8.290 nan 0.000 0.550 110 G N 0.196 109.021 108.800 0.042 0.000 2.534 110 G HA2 0.057 4.017 3.960 0.001 0.000 0.217 110 G HA3 0.057 4.017 3.960 0.001 0.000 0.217 110 G C 1.455 176.381 174.900 0.044 0.000 1.128 110 G CA 0.273 45.397 45.100 0.040 0.000 0.784 110 G HN 0.441 nan 8.290 nan 0.000 0.542 111 L N 0.665 121.919 121.223 0.052 0.000 2.766 111 L HA 0.198 4.538 4.340 0.001 0.000 0.242 111 L C 1.660 178.570 176.870 0.068 0.000 1.136 111 L CA 0.755 55.629 54.840 0.056 0.000 0.933 111 L CB 0.660 42.754 42.059 0.058 0.000 1.241 111 L HN 0.244 nan 8.230 nan 0.000 0.522 112 T N -5.054 109.546 114.554 0.077 0.000 3.200 112 T HA 0.203 4.553 4.350 0.001 0.000 0.284 112 T C 0.353 175.106 174.700 0.089 0.000 1.009 112 T CA -0.415 61.740 62.100 0.093 0.000 0.907 112 T CB -0.042 68.897 68.868 0.119 0.000 1.120 112 T HN 0.068 nan 8.240 nan 0.000 0.534 113 E N 2.848 123.090 120.200 0.070 0.000 2.081 113 E HA 0.274 4.624 4.350 0.001 0.000 0.270 113 E C 0.051 176.686 176.600 0.057 0.000 1.180 113 E CA -0.199 56.238 56.400 0.061 0.000 0.926 113 E CB 0.246 29.973 29.700 0.043 0.000 1.035 113 E HN 0.706 nan 8.360 nan 0.000 0.418 114 I N 0.627 121.239 120.570 0.070 0.000 2.378 114 I HA 0.359 4.530 4.170 0.001 0.000 0.291 114 I C -0.096 176.053 176.117 0.053 0.000 0.992 114 I CA -0.911 60.428 61.300 0.065 0.000 1.154 114 I CB 1.185 39.234 38.000 0.081 0.000 1.315 114 I HN 0.168 nan 8.210 nan 0.000 0.448 115 N N 6.023 124.743 118.700 0.034 0.000 2.354 115 N HA 0.293 5.034 4.740 0.001 0.000 0.246 115 N C -2.522 173.012 175.510 0.040 0.000 1.285 115 N CA -1.091 51.971 53.050 0.021 0.000 0.925 115 N CB 0.335 38.829 38.487 0.012 0.000 1.174 115 N HN 0.464 nan 8.380 nan 0.000 0.478 116 P HA 0.072 nan 4.420 nan 0.000 0.267 116 P C 0.492 177.815 177.300 0.040 0.000 1.205 116 P CA 0.557 63.688 63.100 0.051 0.000 0.765 116 P CB 0.597 32.323 31.700 0.044 0.000 0.828 117 G N 1.472 110.297 108.800 0.043 0.000 2.175 117 G HA2 -0.201 3.760 3.960 0.001 0.000 0.244 117 G HA3 -0.201 3.760 3.960 0.001 0.000 0.244 117 G C 0.010 174.931 174.900 0.035 0.000 0.982 117 G CA -0.270 44.851 45.100 0.035 0.000 0.641 117 G HN 0.543 nan 8.290 nan 0.000 0.527 118 E N 0.211 120.436 120.200 0.042 0.000 2.232 118 E HA 0.646 4.997 4.350 0.001 0.000 0.264 118 E C 0.175 176.805 176.600 0.051 0.000 0.973 118 E CA -0.588 55.838 56.400 0.043 0.000 0.849 118 E CB 1.268 30.993 29.700 0.042 0.000 1.198 118 E HN 0.525 nan 8.360 nan 0.000 0.407 119 K N -0.527 119.903 120.400 0.049 0.000 2.495 119 K HA 0.693 5.014 4.320 0.001 0.000 0.268 119 K C -1.044 175.591 176.600 0.057 0.000 1.008 119 K CA -0.792 55.529 56.287 0.057 0.000 0.882 119 K CB 2.374 34.904 32.500 0.050 0.000 1.443 119 K HN 0.410 nan 8.250 nan 0.000 0.447 120 T N 0.315 114.909 114.554 0.067 0.000 2.853 120 T HA 0.547 4.898 4.350 0.001 0.000 0.311 120 T C -1.751 172.992 174.700 0.072 0.000 1.307 120 T CA -0.829 61.311 62.100 0.067 0.000 1.019 120 T CB 1.016 69.929 68.868 0.076 0.000 1.264 120 T HN 0.579 nan 8.240 nan 0.000 0.497 121 I N 3.696 124.304 120.570 0.063 0.000 2.439 121 I HA 0.489 4.659 4.170 0.001 0.000 0.285 121 I C -1.130 175.028 176.117 0.069 0.000 1.021 121 I CA -0.915 60.422 61.300 0.062 0.000 1.091 121 I CB 1.798 39.820 38.000 0.037 0.000 1.242 121 I HN 0.399 nan 8.210 nan 0.000 0.439 122 L N 7.189 128.469 121.223 0.095 0.000 2.317 122 L HA 0.590 4.931 4.340 0.001 0.000 0.281 122 L C -0.454 176.465 176.870 0.082 0.000 1.024 122 L CA -0.152 54.755 54.840 0.112 0.000 0.810 122 L CB 1.440 43.609 42.059 0.183 0.000 1.240 122 L HN 0.568 nan 8.230 nan 0.000 0.427 123 R N 4.583 125.128 120.500 0.075 0.000 2.480 123 R HA 0.607 4.947 4.340 0.001 0.000 0.306 123 R C -1.777 174.596 176.300 0.121 0.000 0.958 123 R CA -0.571 55.548 56.100 0.031 0.000 0.861 123 R CB 1.181 31.486 30.300 0.008 0.000 1.171 123 R HN 0.649 nan 8.270 nan 0.000 0.445 124 F N 0.856 120.773 119.950 -0.056 0.000 2.599 124 F HA 0.516 5.044 4.527 0.000 0.000 0.311 124 F C -1.072 174.672 175.800 -0.094 0.000 1.076 124 F CA -1.265 56.690 58.000 -0.076 0.000 0.937 124 F CB 1.281 40.170 39.000 -0.186 0.000 1.282 124 F HN 0.259 nan 8.300 nan 0.000 0.460 125 K N 2.396 122.802 120.400 0.010 0.000 2.312 125 K HA 0.642 4.963 4.320 0.001 0.000 0.287 125 K C -0.280 176.230 176.600 -0.150 0.000 1.062 125 K CA -0.458 55.621 56.287 -0.347 0.000 0.934 125 K CB 1.073 33.372 32.500 -0.335 0.000 1.027 125 K HN 0.922 nan 8.250 nan 0.000 0.478 126 A N 4.125 126.777 122.820 -0.280 0.000 2.990 126 A HA 0.057 4.378 4.320 0.001 0.000 0.282 126 A C 1.094 178.619 177.584 -0.098 0.000 1.688 126 A CA -0.230 51.735 52.037 -0.121 0.000 1.391 126 A CB -0.708 18.197 19.000 -0.157 0.000 1.112 126 A HN 0.948 nan 8.150 nan 0.000 0.588 127 T N -1.221 113.290 114.554 -0.072 0.000 3.023 127 T HA 0.051 4.401 4.350 0.001 0.000 0.266 127 T C 0.682 175.386 174.700 0.006 0.000 1.093 127 T CA 0.924 62.996 62.100 -0.047 0.000 1.129 127 T CB -0.171 68.676 68.868 -0.035 0.000 0.899 127 T HN 0.507 nan 8.240 nan 0.000 0.491 128 K N 2.830 123.243 120.400 0.021 0.000 2.274 128 K HA 0.437 4.758 4.320 0.001 0.000 0.262 128 K C -2.993 173.751 176.600 0.240 0.000 0.961 128 K CA -2.467 53.899 56.287 0.132 0.000 0.833 128 K CB 1.976 34.597 32.500 0.201 0.000 1.102 128 K HN 0.135 nan 8.250 nan 0.000 0.436 129 P HA 0.297 nan 4.420 nan 0.000 0.285 129 P C -0.247 177.086 177.300 0.056 0.000 1.259 129 P CA -0.051 63.195 63.100 0.243 0.000 0.794 129 P CB 1.576 33.428 31.700 0.254 0.000 0.940 130 G N 1.180 109.886 108.800 -0.157 0.000 2.359 130 G HA2 0.322 4.283 3.960 0.001 0.000 0.293 130 G HA3 0.322 4.283 3.960 0.001 0.000 0.293 130 G C -1.116 173.386 174.900 -0.663 0.000 1.300 130 G CA -0.418 43.999 45.100 -1.140 0.000 0.888 130 G HN 0.470 nan 8.290 nan 0.000 0.541 131 V N -2.015 117.412 119.914 -0.810 0.000 2.567 131 V HA 0.913 5.033 4.120 0.001 0.000 0.289 131 V C -0.506 175.287 176.094 -0.501 0.000 1.049 131 V CA -0.837 61.243 62.300 -0.367 0.000 0.969 131 V CB 0.890 32.581 31.823 -0.219 0.000 0.995 131 V HN 0.760 nan 8.190 nan 0.000 0.471 132 F N 1.403 121.312 119.950 -0.068 0.000 2.591 132 F HA 0.608 5.136 4.527 0.001 0.000 0.309 132 F C 0.006 175.786 175.800 -0.033 0.000 1.098 132 F CA -0.933 57.069 58.000 0.003 0.000 0.937 132 F CB 2.228 41.267 39.000 0.064 0.000 1.250 132 F HN 0.408 nan 8.300 nan 0.000 0.447 133 V N 3.086 123.059 119.914 0.097 0.000 2.715 133 V HA 0.109 4.230 4.120 0.001 0.000 0.299 133 V C -0.713 175.230 176.094 -0.251 0.000 1.054 133 V CA -0.163 62.036 62.300 -0.168 0.000 1.077 133 V CB 0.617 32.280 31.823 -0.268 0.000 0.972 133 V HN 0.629 nan 8.190 nan 0.000 0.484 134 Y N 3.098 123.214 120.300 -0.306 0.000 2.485 134 Y HA 0.873 5.424 4.550 0.001 0.000 0.345 134 Y C -0.520 175.200 175.900 -0.300 0.000 0.998 134 Y CA -1.413 56.391 58.100 -0.494 0.000 1.059 134 Y CB 1.430 39.393 38.460 -0.829 0.000 1.234 134 Y HN 0.857 nan 8.280 nan 0.000 0.461 135 H N 0.117 119.143 119.070 -0.072 0.000 3.042 135 H HA 0.508 5.064 4.556 0.001 0.000 0.346 135 H C -1.418 174.055 175.328 0.243 0.000 1.294 135 H CA -1.500 54.616 56.048 0.113 0.000 1.141 135 H CB 0.796 30.564 29.762 0.010 0.000 1.872 135 H HN 1.127 nan 8.280 nan 0.000 0.541 136 C N 1.857 121.449 119.300 0.486 0.000 2.652 136 C HA 0.755 5.216 4.460 0.001 0.000 0.412 136 C C 0.640 175.830 174.990 0.335 0.000 1.294 136 C CA 0.697 59.910 59.018 0.326 0.000 2.127 136 C CB -1.026 26.821 27.740 0.178 0.000 2.691 136 C HN 0.986 nan 8.230 nan 0.000 0.615 137 A N 6.381 129.332 122.820 0.219 0.000 3.124 137 A HA 0.532 4.852 4.320 0.001 0.000 0.295 137 A C -2.975 174.692 177.584 0.137 0.000 1.199 137 A CA -0.685 51.480 52.037 0.213 0.000 0.845 137 A CB 0.368 19.505 19.000 0.229 0.000 1.381 137 A HN 0.707 nan 8.150 nan 0.000 0.537 138 P HA 0.396 nan 4.420 nan 0.000 0.281 138 P C -2.698 174.650 177.300 0.081 0.000 1.286 138 P CA -1.291 61.855 63.100 0.077 0.000 0.772 138 P CB 0.269 31.997 31.700 0.046 0.000 0.862 139 P HA -0.068 nan 4.420 nan 0.000 0.259 139 P C 1.208 178.538 177.300 0.050 0.000 1.155 139 P CA 1.757 64.891 63.100 0.056 0.000 0.759 139 P CB -0.122 31.601 31.700 0.039 0.000 0.753 140 G N 3.027 111.863 108.800 0.060 0.000 2.225 140 G HA2 -0.264 3.696 3.960 0.001 0.000 0.254 140 G HA3 -0.264 3.696 3.960 0.001 0.000 0.254 140 G C 0.453 175.409 174.900 0.093 0.000 0.988 140 G CA 0.150 45.284 45.100 0.055 0.000 0.625 140 G HN 0.523 nan 8.290 nan 0.000 0.527 141 M N 0.636 120.318 119.600 0.136 0.000 3.262 141 M HA 0.254 4.734 4.480 0.001 0.000 0.450 141 M C 1.629 178.086 176.300 0.262 0.000 1.524 141 M CA 0.016 55.466 55.300 0.251 0.000 0.770 141 M CB 0.819 33.584 32.600 0.276 0.000 1.459 141 M HN 0.025 nan 8.290 nan 0.000 0.517 142 V N 2.101 122.127 119.914 0.187 0.000 2.261 142 V HA -0.138 3.982 4.120 0.001 0.000 0.246 142 V C -0.287 175.896 176.094 0.150 0.000 1.047 142 V CA 2.189 64.589 62.300 0.167 0.000 1.015 142 V CB -1.665 30.247 31.823 0.147 0.000 0.642 142 V HN 0.304 nan 8.190 nan 0.000 0.446 143 P HA -0.181 nan 4.420 nan 0.000 0.217 143 P C 1.456 178.855 177.300 0.165 0.000 1.151 143 P CA 1.525 64.680 63.100 0.091 0.000 0.828 143 P CB -0.173 31.552 31.700 0.042 0.000 0.788 144 W N 1.767 123.100 121.300 0.055 0.000 2.335 144 W HA -0.136 4.524 4.660 0.001 0.000 0.311 144 W C 2.486 179.073 176.519 0.113 0.000 1.213 144 W CA 2.468 59.870 57.345 0.095 0.000 1.274 144 W CB -1.201 28.389 29.460 0.216 0.000 1.148 144 W HN -0.040 nan 8.180 nan 0.000 0.498 145 A N -0.359 122.480 122.820 0.033 0.000 1.877 145 A HA -0.187 4.133 4.320 0.001 0.000 0.216 145 A C 2.091 179.633 177.584 -0.071 0.000 1.186 145 A CA 2.597 54.566 52.037 -0.113 0.000 0.620 145 A CB -1.237 17.784 19.000 0.035 0.000 0.822 145 A HN 0.159 nan 8.150 nan 0.000 0.443 146 V N 0.311 120.227 119.914 0.004 0.000 2.343 146 V HA -0.217 3.904 4.120 0.001 0.000 0.247 146 V C 2.556 178.630 176.094 -0.033 0.000 1.051 146 V CA 1.990 64.280 62.300 -0.018 0.000 1.036 146 V CB -0.832 30.939 31.823 -0.087 0.000 0.654 146 V HN 0.635 nan 8.190 nan 0.000 0.451 147 V N -2.777 117.142 119.914 0.008 0.000 3.573 147 V HA 0.093 4.213 4.120 0.001 0.000 0.270 147 V C 1.646 177.810 176.094 0.117 0.000 1.221 147 V CA 1.417 63.758 62.300 0.068 0.000 1.163 147 V CB -0.158 31.809 31.823 0.241 0.000 0.847 147 V HN 0.422 nan 8.190 nan 0.000 0.468 148 S N 0.790 116.492 115.700 0.003 0.000 2.575 148 S HA 0.482 4.952 4.470 0.001 0.000 0.215 148 S C 1.558 176.218 174.600 0.100 0.000 0.966 148 S CA 0.689 58.906 58.200 0.028 0.000 0.911 148 S CB 0.355 63.364 63.200 -0.318 0.000 0.780 148 S HN 1.315 nan 8.310 nan 0.000 0.514 149 G N 1.431 110.253 108.800 0.036 0.000 2.163 149 G HA2 -0.227 3.733 3.960 0.001 0.000 0.213 149 G HA3 -0.227 3.733 3.960 0.001 0.000 0.213 149 G C 0.182 175.082 174.900 -0.000 0.000 0.991 149 G CA -0.125 44.987 45.100 0.019 0.000 0.653 149 G HN 0.456 nan 8.290 nan 0.000 0.518 150 M N 1.789 121.372 119.600 -0.027 0.000 3.586 150 M HA 0.392 4.873 4.480 0.001 0.000 0.225 150 M C 0.308 176.755 176.300 0.245 0.000 1.428 150 M CA 0.183 55.473 55.300 -0.016 0.000 1.613 150 M CB -0.648 31.835 32.600 -0.194 0.000 1.063 150 M HN 0.571 nan 8.290 nan 0.000 0.593 151 N N -0.232 118.600 118.700 0.220 0.000 2.710 151 N HA 0.863 5.603 4.740 0.001 0.000 0.257 151 N C -0.767 174.600 175.510 -0.240 0.000 1.327 151 N CA -0.924 52.148 53.050 0.037 0.000 0.861 151 N CB 1.439 39.909 38.487 -0.029 0.000 1.532 151 N HN 0.157 nan 8.380 nan 0.000 0.499 152 G N -0.672 107.583 108.800 -0.908 0.000 2.896 152 G HA2 0.892 4.852 3.960 0.001 0.000 0.247 152 G HA3 0.892 4.852 3.960 0.001 0.000 0.247 152 G C -1.710 172.658 174.900 -0.886 0.000 1.187 152 G CA -0.320 44.262 45.100 -0.864 0.000 0.837 152 G HN 1.083 nan 8.290 nan 0.000 0.559 153 A N -0.959 121.436 122.820 -0.708 0.000 2.610 153 A HA 0.768 5.088 4.320 0.001 0.000 0.291 153 A C -1.077 176.451 177.584 -0.093 0.000 1.086 153 A CA -0.137 51.693 52.037 -0.345 0.000 0.677 153 A CB 1.122 19.882 19.000 -0.400 0.000 1.278 153 A HN 1.869 nan 8.150 nan 0.000 0.414 154 I N -1.518 119.089 120.570 0.062 0.000 2.957 154 I HA 0.871 5.041 4.170 0.001 0.000 0.310 154 I C -0.698 175.438 176.117 0.031 0.000 1.063 154 I CA -1.225 60.104 61.300 0.048 0.000 1.033 154 I CB 2.210 40.308 38.000 0.163 0.000 1.230 154 I HN 0.795 nan 8.210 nan 0.000 0.447 155 M N 4.585 124.176 119.600 -0.015 0.000 2.243 155 M HA 0.539 5.019 4.480 0.001 0.000 0.324 155 M C -1.824 174.513 176.300 0.063 0.000 1.031 155 M CA -0.692 54.622 55.300 0.023 0.000 0.949 155 M CB 1.756 34.323 32.600 -0.056 0.000 1.615 155 M HN 0.531 nan 8.290 nan 0.000 0.430 156 V N 6.843 126.855 119.914 0.165 0.000 2.277 156 V HA 0.328 4.448 4.120 0.001 0.000 0.269 156 V C -0.038 176.159 176.094 0.173 0.000 1.036 156 V CA -0.599 61.779 62.300 0.131 0.000 0.821 156 V CB 0.582 32.509 31.823 0.174 0.000 1.052 156 V HN 0.823 nan 8.190 nan 0.000 0.462 157 L N 7.043 128.246 121.223 -0.033 0.000 2.417 157 L HA 0.345 4.685 4.340 0.001 0.000 0.268 157 L C -2.073 174.811 176.870 0.024 0.000 1.158 157 L CA -1.553 53.230 54.840 -0.095 0.000 0.819 157 L CB 0.797 42.604 42.059 -0.419 0.000 1.112 157 L HN 0.365 nan 8.230 nan 0.000 0.458 158 P HA 0.099 nan 4.420 nan 0.000 0.269 158 P C -0.032 177.385 177.300 0.195 0.000 1.209 158 P CA -0.220 62.947 63.100 0.112 0.000 0.776 158 P CB 0.509 32.257 31.700 0.080 0.000 0.876 159 R N 1.429 122.041 120.500 0.186 0.000 2.152 159 R HA -0.105 4.235 4.340 0.001 0.000 0.232 159 R C 0.846 177.214 176.300 0.114 0.000 1.117 159 R CA 1.079 57.280 56.100 0.168 0.000 0.981 159 R CB -0.148 30.193 30.300 0.069 0.000 0.870 159 R HN 0.523 nan 8.270 nan 0.000 0.451 160 E N 0.373 120.649 120.200 0.127 0.000 2.403 160 E HA 0.133 4.484 4.350 0.001 0.000 0.188 160 E C 0.755 177.416 176.600 0.102 0.000 1.056 160 E CA 0.246 56.731 56.400 0.141 0.000 0.892 160 E CB 0.241 30.067 29.700 0.210 0.000 1.049 160 E HN 0.416 nan 8.360 nan 0.000 0.465 161 G N 0.946 109.778 108.800 0.054 0.000 2.752 161 G HA2 -0.299 3.662 3.960 0.001 0.000 0.234 161 G HA3 -0.299 3.662 3.960 0.001 0.000 0.234 161 G C -0.154 174.597 174.900 -0.249 0.000 1.367 161 G CA -0.422 44.618 45.100 -0.100 0.000 0.879 161 G HN 0.218 nan 8.290 nan 0.000 0.563 162 L N 0.531 121.519 121.223 -0.391 0.000 2.417 162 L HA 0.596 4.936 4.340 0.001 0.000 0.268 162 L C 0.665 177.210 176.870 -0.542 0.000 1.158 162 L CA -0.315 54.246 54.840 -0.465 0.000 0.819 162 L CB 0.836 42.606 42.059 -0.481 0.000 1.112 162 L HN 0.688 nan 8.230 nan 0.000 0.458 163 H N -1.133 117.867 119.070 -0.117 0.000 2.928 163 H HA 0.284 4.840 4.556 0.001 0.000 0.371 163 H C -0.798 174.517 175.328 -0.022 0.000 1.186 163 H CA -0.968 55.029 56.048 -0.085 0.000 1.134 163 H CB 1.319 31.052 29.762 -0.047 0.000 1.824 163 H HN 0.627 nan 8.280 nan 0.000 0.554 164 D N 0.017 120.390 120.400 -0.045 0.000 2.414 164 D HA 0.064 4.705 4.640 0.001 0.000 0.259 164 D C 1.616 177.956 176.300 0.067 0.000 1.269 164 D CA -0.094 53.850 54.000 -0.094 0.000 1.028 164 D CB 0.020 40.701 40.800 -0.197 0.000 1.093 164 D HN 0.668 nan 8.370 nan 0.000 0.545 165 G N -0.978 107.861 108.800 0.065 0.000 2.479 165 G HA2 -0.245 3.715 3.960 0.001 0.000 0.220 165 G HA3 -0.245 3.715 3.960 0.001 0.000 0.220 165 G C 0.921 175.850 174.900 0.047 0.000 1.115 165 G CA 0.621 45.761 45.100 0.066 0.000 0.757 165 G HN 0.466 nan 8.290 nan 0.000 0.560 166 K N -0.447 119.975 120.400 0.038 0.000 2.440 166 K HA 0.424 4.744 4.320 0.001 0.000 0.206 166 K C 1.310 177.917 176.600 0.011 0.000 1.025 166 K CA 0.364 56.664 56.287 0.021 0.000 1.135 166 K CB 0.697 33.208 32.500 0.019 0.000 0.856 166 K HN 0.183 nan 8.250 nan 0.000 0.502 167 G N 1.278 110.088 108.800 0.017 0.000 2.184 167 G HA2 -0.372 3.588 3.960 0.001 0.000 0.264 167 G HA3 -0.372 3.588 3.960 0.001 0.000 0.264 167 G C 0.005 174.965 174.900 0.100 0.000 0.975 167 G CA 0.214 45.303 45.100 -0.019 0.000 0.642 167 G HN 0.324 nan 8.290 nan 0.000 0.536 168 K N 1.095 121.539 120.400 0.073 0.000 2.412 168 K HA 0.565 4.886 4.320 0.001 0.000 0.281 168 K C 1.003 177.620 176.600 0.027 0.000 1.027 168 K CA 0.165 56.480 56.287 0.046 0.000 0.989 168 K CB 0.341 32.832 32.500 -0.014 0.000 0.935 168 K HN 0.581 nan 8.250 nan 0.000 0.475 169 A N 4.826 127.634 122.820 -0.021 0.000 2.462 169 A HA 0.300 4.620 4.320 0.001 0.000 0.243 169 A C -0.462 176.936 177.584 -0.310 0.000 1.076 169 A CA -0.195 51.689 52.037 -0.255 0.000 0.773 169 A CB 0.135 19.011 19.000 -0.207 0.000 1.010 169 A HN 0.745 nan 8.150 nan 0.000 0.493 170 L N 2.531 123.504 121.223 -0.416 0.000 2.377 170 L HA 0.377 4.717 4.340 0.001 0.000 0.270 170 L C -0.497 176.262 176.870 -0.185 0.000 0.991 170 L CA -0.200 54.360 54.840 -0.466 0.000 0.851 170 L CB 2.048 43.620 42.059 -0.811 0.000 1.218 170 L HN 0.702 nan 8.230 nan 0.000 0.420 171 T N 1.661 116.226 114.554 0.018 0.000 2.786 171 T HA 0.445 4.796 4.350 0.001 0.000 0.283 171 T C -0.567 174.285 174.700 0.253 0.000 0.992 171 T CA -0.438 61.678 62.100 0.028 0.000 0.954 171 T CB 0.605 69.422 68.868 -0.085 0.000 0.934 171 T HN 0.292 nan 8.240 nan 0.000 0.440 172 Y N 0.747 121.187 120.300 0.234 0.000 2.301 172 Y HA 0.519 5.070 4.550 0.001 0.000 0.325 172 Y C 0.672 176.570 175.900 -0.004 0.000 1.203 172 Y CA -1.093 57.036 58.100 0.047 0.000 1.255 172 Y CB 0.582 39.025 38.460 -0.027 0.000 1.232 172 Y HN 0.418 nan 8.280 nan 0.000 0.501 173 D N 1.246 121.712 120.400 0.111 0.000 2.240 173 D HA 0.041 4.682 4.640 0.001 0.000 0.206 173 D C -0.127 176.239 176.300 0.109 0.000 0.963 173 D CA 1.023 55.059 54.000 0.060 0.000 0.863 173 D CB 0.330 41.154 40.800 0.040 0.000 0.973 173 D HN 0.574 nan 8.370 nan 0.000 0.501 174 K N 0.160 120.653 120.400 0.156 0.000 2.435 174 K HA 0.617 4.937 4.320 0.001 0.000 0.251 174 K C -0.960 175.628 176.600 -0.020 0.000 0.954 174 K CA -0.699 55.615 56.287 0.046 0.000 0.820 174 K CB 3.289 35.763 32.500 -0.043 0.000 1.292 174 K HN -0.128 nan 8.250 nan 0.000 0.436 175 I N 1.746 122.196 120.570 -0.201 0.000 2.569 175 I HA 0.415 4.586 4.170 0.001 0.000 0.290 175 I C -1.832 174.066 176.117 -0.366 0.000 1.088 175 I CA -0.752 60.374 61.300 -0.290 0.000 1.047 175 I CB 1.232 39.064 38.000 -0.281 0.000 1.237 175 I HN 0.555 nan 8.210 nan 0.000 0.421 176 Y N 6.320 126.602 120.300 -0.030 0.000 2.462 176 Y HA 0.413 4.964 4.550 0.001 0.000 0.346 176 Y C -1.122 174.767 175.900 -0.018 0.000 0.976 176 Y CA -0.614 57.446 58.100 -0.067 0.000 1.044 176 Y CB 1.810 40.190 38.460 -0.133 0.000 1.230 176 Y HN 0.416 nan 8.280 nan 0.000 0.455 177 Y N 2.830 123.125 120.300 -0.009 0.000 2.345 177 Y HA 0.664 5.215 4.550 0.001 0.000 0.331 177 Y C -1.452 174.348 175.900 -0.166 0.000 0.959 177 Y CA -1.779 56.274 58.100 -0.079 0.000 1.204 177 Y CB 0.765 39.187 38.460 -0.063 0.000 1.135 177 Y HN 0.354 nan 8.280 nan 0.000 0.477 178 V N 6.366 125.965 119.914 -0.524 0.000 2.333 178 V HA 0.534 4.654 4.120 0.001 0.000 0.274 178 V C 0.555 176.062 176.094 -0.979 0.000 1.028 178 V CA -0.453 61.366 62.300 -0.802 0.000 0.851 178 V CB 1.065 32.382 31.823 -0.844 0.000 1.000 178 V HN 0.990 nan 8.190 nan 0.000 0.456 179 G N 3.505 111.727 108.800 -0.964 0.000 2.329 179 G HA2 0.505 4.465 3.960 0.001 0.000 0.309 179 G HA3 0.505 4.465 3.960 0.001 0.000 0.309 179 G C -0.450 174.280 174.900 -0.284 0.000 1.110 179 G CA -0.307 44.433 45.100 -0.599 0.000 0.923 179 G HN 0.720 nan 8.290 nan 0.000 0.430 180 E N 1.439 121.558 120.200 -0.136 0.000 2.197 180 E HA 0.415 4.766 4.350 0.001 0.000 0.281 180 E C -0.670 175.903 176.600 -0.046 0.000 0.995 180 E CA -0.637 55.819 56.400 0.094 0.000 0.808 180 E CB 1.139 31.040 29.700 0.335 0.000 1.093 180 E HN 0.355 nan 8.360 nan 0.000 0.394 181 Q N 3.568 123.283 119.800 -0.142 0.000 2.310 181 Q HA 0.189 4.529 4.340 0.001 0.000 0.270 181 Q C -1.816 173.918 176.000 -0.443 0.000 1.025 181 Q CA -0.844 54.742 55.803 -0.362 0.000 0.772 181 Q CB 1.289 29.677 28.738 -0.584 0.000 1.253 181 Q HN 0.540 nan 8.270 nan 0.000 0.450 182 D N 3.507 123.685 120.400 -0.369 0.000 2.295 182 D HA 0.241 4.882 4.640 0.001 0.000 0.248 182 D C -0.767 175.241 176.300 -0.488 0.000 1.154 182 D CA -0.099 53.686 54.000 -0.359 0.000 0.857 182 D CB 0.303 40.999 40.800 -0.172 0.000 1.117 182 D HN 0.209 nan 8.370 nan 0.000 0.468 183 F N 1.160 120.940 119.950 -0.284 0.000 2.470 183 F HA 0.351 4.879 4.527 0.001 0.000 0.329 183 F C -0.233 175.296 175.800 -0.451 0.000 1.072 183 F CA -1.013 56.862 58.000 -0.209 0.000 0.989 183 F CB 1.355 40.268 39.000 -0.145 0.000 1.193 183 F HN 0.205 nan 8.300 nan 0.000 0.481 184 Y N 1.509 121.997 120.300 0.315 0.000 2.787 184 Y HA 0.471 5.022 4.550 0.001 0.000 0.352 184 Y C -0.678 175.356 175.900 0.223 0.000 1.027 184 Y CA -0.932 57.304 58.100 0.226 0.000 1.219 184 Y CB 0.912 39.470 38.460 0.163 0.000 1.110 184 Y HN 0.140 nan 8.280 nan 0.000 0.614 185 V N 4.245 124.344 119.914 0.308 0.000 2.364 185 V HA 0.331 4.451 4.120 0.001 0.000 0.272 185 V C -2.169 174.168 176.094 0.404 0.000 1.036 185 V CA -2.385 60.087 62.300 0.286 0.000 0.880 185 V CB 1.003 32.865 31.823 0.064 0.000 0.991 185 V HN 0.380 nan 8.190 nan 0.000 0.460 186 P HA 0.257 nan 4.420 nan 0.000 0.268 186 P C -0.419 177.056 177.300 0.291 0.000 1.208 186 P CA -0.033 63.249 63.100 0.304 0.000 0.777 186 P CB 0.593 32.485 31.700 0.320 0.000 0.875 187 R N 1.094 121.682 120.500 0.147 0.000 2.803 187 R HA 0.394 4.735 4.340 0.001 0.000 0.276 187 R C 0.010 176.314 176.300 0.006 0.000 0.978 187 R CA -0.817 55.290 56.100 0.012 0.000 0.939 187 R CB 0.991 31.218 30.300 -0.121 0.000 1.179 187 R HN 0.488 nan 8.270 nan 0.000 0.472 188 D N 0.082 120.464 120.400 -0.031 0.000 2.447 188 D HA -0.003 4.638 4.640 0.001 0.000 0.265 188 D C 0.404 176.683 176.300 -0.035 0.000 1.250 188 D CA -0.388 53.596 54.000 -0.025 0.000 1.046 188 D CB 0.541 41.321 40.800 -0.033 0.000 1.095 188 D HN 0.309 nan 8.370 nan 0.000 0.555 189 E N -0.954 119.230 120.200 -0.027 0.000 2.478 189 E HA -0.071 4.280 4.350 0.001 0.000 0.198 189 E C 0.497 177.076 176.600 -0.036 0.000 1.046 189 E CA 0.492 56.876 56.400 -0.026 0.000 0.870 189 E CB -0.552 29.138 29.700 -0.017 0.000 0.818 189 E HN 0.514 nan 8.360 nan 0.000 0.527 190 N N -0.575 118.097 118.700 -0.046 0.000 2.236 190 N HA 0.123 4.863 4.740 0.001 0.000 0.196 190 N C 0.831 176.294 175.510 -0.079 0.000 1.114 190 N CA 0.404 53.422 53.050 -0.052 0.000 0.859 190 N CB 1.117 39.578 38.487 -0.044 0.000 0.982 190 N HN 0.158 nan 8.380 nan 0.000 0.493 191 G N 1.436 110.173 108.800 -0.105 0.000 2.141 191 G HA2 -0.300 3.661 3.960 0.001 0.000 0.242 191 G HA3 -0.300 3.661 3.960 0.001 0.000 0.242 191 G C -0.012 174.726 174.900 -0.271 0.000 0.982 191 G CA -0.207 44.789 45.100 -0.173 0.000 0.662 191 G HN 0.318 nan 8.290 nan 0.000 0.527 192 K N 0.326 120.610 120.400 -0.192 0.000 2.205 192 K HA 0.502 4.823 4.320 0.001 0.000 0.279 192 K C 0.013 176.510 176.600 -0.172 0.000 1.027 192 K CA -0.767 55.414 56.287 -0.176 0.000 0.932 192 K CB 0.413 32.870 32.500 -0.072 0.000 1.032 192 K HN 0.160 nan 8.250 nan 0.000 0.466 193 Y N 2.867 123.178 120.300 0.019 0.000 2.511 193 Y HA 0.010 4.560 4.550 0.001 0.000 0.332 193 Y C 0.639 176.534 175.900 -0.009 0.000 1.177 193 Y CA 0.153 58.273 58.100 0.034 0.000 1.422 193 Y CB 0.654 39.150 38.460 0.061 0.000 1.271 193 Y HN 0.357 nan 8.280 nan 0.000 0.550 194 K N 3.687 124.179 120.400 0.153 0.000 2.185 194 K HA 0.318 4.638 4.320 0.001 0.000 0.271 194 K C -0.605 175.908 176.600 -0.145 0.000 1.013 194 K CA -0.730 55.512 56.287 -0.075 0.000 0.943 194 K CB 0.815 33.204 32.500 -0.185 0.000 0.998 194 K HN 0.500 nan 8.250 nan 0.000 0.468 195 K N 2.052 122.278 120.400 -0.291 0.000 2.203 195 K HA 0.377 4.697 4.320 0.001 0.000 0.251 195 K C -1.178 175.203 176.600 -0.366 0.000 0.944 195 K CA -0.743 55.432 56.287 -0.186 0.000 0.829 195 K CB 1.261 33.718 32.500 -0.072 0.000 1.125 195 K HN 0.395 nan 8.250 nan 0.000 0.430 196 Y N 0.123 120.533 120.300 0.183 0.000 2.512 196 Y HA 0.181 4.732 4.550 0.001 0.000 0.348 196 Y C 0.841 176.927 175.900 0.310 0.000 0.990 196 Y CA -0.836 57.392 58.100 0.213 0.000 1.033 196 Y CB 1.796 40.369 38.460 0.189 0.000 1.259 196 Y HN 0.532 nan 8.280 nan 0.000 0.461 197 E N 1.095 121.486 120.200 0.319 0.000 2.474 197 E HA 0.369 4.720 4.350 0.001 0.000 0.195 197 E C -0.437 176.293 176.600 0.217 0.000 1.039 197 E CA 0.055 56.601 56.400 0.244 0.000 0.881 197 E CB 0.687 30.469 29.700 0.136 0.000 0.970 197 E HN 0.570 nan 8.360 nan 0.000 0.486 198 A N 0.475 123.347 122.820 0.087 0.000 2.520 198 A HA 0.514 4.835 4.320 0.001 0.000 0.298 198 A C -2.301 175.004 177.584 -0.465 0.000 1.051 198 A CA -1.254 50.732 52.037 -0.086 0.000 0.690 198 A CB 1.419 20.417 19.000 -0.003 0.000 1.281 198 A HN -0.235 nan 8.150 nan 0.000 0.402 199 P HA -0.168 nan 4.420 nan 0.000 0.216 199 P C 1.708 179.011 177.300 0.006 0.000 1.157 199 P CA 2.461 65.340 63.100 -0.369 0.000 0.880 199 P CB 0.206 31.904 31.700 -0.003 0.000 0.791 200 G N -0.461 108.368 108.800 0.049 0.000 2.470 200 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 200 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 200 G C 0.995 175.846 174.900 -0.080 0.000 1.121 200 G CA 0.757 45.867 45.100 0.016 0.000 0.766 200 G HN 0.204 nan 8.290 nan 0.000 0.553 201 D N 0.910 121.252 120.400 -0.097 0.000 2.219 201 D HA 0.018 4.658 4.640 0.001 0.000 0.205 201 D C 2.573 178.696 176.300 -0.296 0.000 0.970 201 D CA 1.051 55.007 54.000 -0.073 0.000 0.851 201 D CB -0.186 40.669 40.800 0.092 0.000 0.943 201 D HN 0.368 nan 8.370 nan 0.000 0.488 202 A N -0.424 122.066 122.820 -0.550 0.000 2.081 202 A HA -0.049 4.272 4.320 0.001 0.000 0.214 202 A C 1.909 179.254 177.584 -0.398 0.000 1.158 202 A CA 0.156 51.642 52.037 -0.918 0.000 0.724 202 A CB -0.666 17.866 19.000 -0.781 0.000 0.826 202 A HN 0.232 nan 8.150 nan 0.000 0.463 203 Y N 0.835 120.852 120.300 -0.472 0.000 1.977 203 Y HA -0.362 4.189 4.550 0.001 0.000 0.264 203 Y C 2.405 178.026 175.900 -0.465 0.000 1.167 203 Y CA 2.663 60.316 58.100 -0.746 0.000 1.102 203 Y CB -0.223 37.667 38.460 -0.950 0.000 0.948 203 Y HN 0.450 nan 8.280 nan 0.000 0.489 204 E N -0.387 119.643 120.200 -0.284 0.000 2.085 204 E HA -0.263 4.088 4.350 0.001 0.000 0.194 204 E C 1.758 178.227 176.600 -0.219 0.000 0.994 204 E CA 1.650 57.904 56.400 -0.245 0.000 0.801 204 E CB -0.179 29.480 29.700 -0.069 0.000 0.743 204 E HN 0.580 nan 8.360 nan 0.000 0.453 205 D N -0.583 119.734 120.400 -0.139 0.000 2.117 205 D HA -0.108 4.532 4.640 0.001 0.000 0.197 205 D C 1.899 178.169 176.300 -0.051 0.000 0.987 205 D CA 1.353 55.332 54.000 -0.035 0.000 0.829 205 D CB -0.448 40.411 40.800 0.099 0.000 0.961 205 D HN 0.144 nan 8.370 nan 0.000 0.460 206 T N 0.309 114.789 114.554 -0.124 0.000 2.777 206 T HA -0.072 4.278 4.350 0.001 0.000 0.266 206 T C 2.231 176.853 174.700 -0.131 0.000 1.040 206 T CA 0.588 62.664 62.100 -0.040 0.000 1.141 206 T CB -0.264 68.637 68.868 0.055 0.000 0.868 206 T HN -0.033 nan 8.240 nan 0.000 0.444 207 V N 1.685 121.383 119.914 -0.360 0.000 2.392 207 V HA -0.192 3.929 4.120 0.001 0.000 0.249 207 V C 2.510 178.489 176.094 -0.192 0.000 1.059 207 V CA 1.637 63.721 62.300 -0.360 0.000 1.051 207 V CB -0.543 30.944 31.823 -0.560 0.000 0.658 207 V HN 0.453 nan 8.190 nan 0.000 0.455 208 K N -0.010 120.307 120.400 -0.138 0.000 2.063 208 K HA -0.174 4.146 4.320 0.001 0.000 0.208 208 K C 2.021 178.610 176.600 -0.018 0.000 1.048 208 K CA 1.789 58.038 56.287 -0.064 0.000 0.928 208 K CB -0.159 32.320 32.500 -0.036 0.000 0.713 208 K HN 0.374 nan 8.250 nan 0.000 0.442 209 V N 1.380 121.308 119.914 0.024 0.000 2.358 209 V HA -0.255 3.866 4.120 0.001 0.000 0.246 209 V C 2.343 178.487 176.094 0.084 0.000 1.047 209 V CA 1.805 64.174 62.300 0.115 0.000 1.035 209 V CB -0.407 31.552 31.823 0.226 0.000 0.658 209 V HN 0.374 nan 8.190 nan 0.000 0.452 210 M N -0.473 119.066 119.600 -0.102 0.000 2.149 210 M HA -0.184 4.297 4.480 0.001 0.000 0.261 210 M C 2.339 178.496 176.300 -0.238 0.000 1.064 210 M CA 1.815 56.852 55.300 -0.439 0.000 1.102 210 M CB -0.468 31.870 32.600 -0.437 0.000 1.369 210 M HN 0.192 nan 8.290 nan 0.000 0.408 211 R N -0.264 120.163 120.500 -0.121 0.000 2.237 211 R HA -0.070 4.270 4.340 0.001 0.000 0.219 211 R C 2.175 178.462 176.300 -0.022 0.000 1.080 211 R CA 1.638 57.695 56.100 -0.071 0.000 0.995 211 R CB -0.637 29.629 30.300 -0.058 0.000 0.875 211 R HN 0.524 nan 8.270 nan 0.000 0.462 212 T N -1.426 113.136 114.554 0.012 0.000 3.085 212 T HA 0.037 4.388 4.350 0.001 0.000 0.263 212 T C 1.140 175.883 174.700 0.072 0.000 1.127 212 T CA 0.266 62.396 62.100 0.050 0.000 1.103 212 T CB -0.202 68.715 68.868 0.082 0.000 0.921 212 T HN 0.290 nan 8.240 nan 0.000 0.510 213 L N 0.290 121.556 121.223 0.072 0.000 4.179 213 L HA -0.144 4.196 4.340 0.001 0.000 0.418 213 L C -0.462 176.535 176.870 0.212 0.000 1.168 213 L CA 0.626 55.536 54.840 0.117 0.000 0.972 213 L CB -2.872 39.225 42.059 0.064 0.000 2.005 213 L HN 0.384 nan 8.230 nan 0.000 0.935 214 T N 0.369 115.086 114.554 0.272 0.000 2.912 214 T HA 0.459 4.809 4.350 0.001 0.000 0.326 214 T C -2.244 172.557 174.700 0.168 0.000 1.080 214 T CA -1.107 61.103 62.100 0.183 0.000 1.000 214 T CB 1.869 70.800 68.868 0.105 0.000 1.008 214 T HN -0.075 nan 8.240 nan 0.000 0.473 215 P HA 0.153 nan 4.420 nan 0.000 0.271 215 P C 1.155 178.341 177.300 -0.189 0.000 1.218 215 P CA -0.280 62.539 63.100 -0.469 0.000 0.780 215 P CB 0.682 32.059 31.700 -0.538 0.000 0.901 216 T N -1.139 113.338 114.554 -0.127 0.000 3.014 216 T HA -0.011 4.340 4.350 0.001 0.000 0.263 216 T C 0.232 174.723 174.700 -0.348 0.000 1.078 216 T CA 0.944 63.001 62.100 -0.072 0.000 1.135 216 T CB -0.580 68.387 68.868 0.165 0.000 0.895 216 T HN 0.501 nan 8.240 nan 0.000 0.480 217 H N -0.768 118.230 119.070 -0.119 0.000 2.894 217 H HA 0.705 5.261 4.556 0.001 0.000 0.367 217 H C -1.488 173.751 175.328 -0.147 0.000 1.144 217 H CA -0.890 55.100 56.048 -0.096 0.000 1.180 217 H CB 2.296 32.045 29.762 -0.022 0.000 1.758 217 H HN 0.021 nan 8.280 nan 0.000 0.541 218 V N 3.266 123.143 119.914 -0.061 0.000 2.447 218 V HA 0.486 4.606 4.120 0.001 0.000 0.292 218 V C -0.594 175.361 176.094 -0.231 0.000 1.021 218 V CA -0.767 61.433 62.300 -0.166 0.000 0.850 218 V CB 1.296 33.003 31.823 -0.193 0.000 1.005 218 V HN 0.680 nan 8.190 nan 0.000 0.426 219 V N 1.074 120.863 119.914 -0.208 0.000 3.040 219 V HA 0.771 4.892 4.120 0.001 0.000 0.312 219 V C -1.114 174.895 176.094 -0.141 0.000 1.115 219 V CA -0.845 61.324 62.300 -0.218 0.000 0.998 219 V CB 2.435 34.244 31.823 -0.023 0.000 1.042 219 V HN 0.406 nan 8.190 nan 0.000 0.433 220 F N 1.944 121.823 119.950 -0.118 0.000 2.421 220 F HA 0.566 5.093 4.527 0.001 0.000 0.337 220 F C 1.277 176.981 175.800 -0.161 0.000 1.105 220 F CA -0.860 57.040 58.000 -0.167 0.000 1.049 220 F CB 0.611 39.514 39.000 -0.161 0.000 1.139 220 F HN 0.922 nan 8.300 nan 0.000 0.479 221 N N 1.807 120.505 118.700 -0.004 0.000 2.716 221 N HA -0.240 4.500 4.740 0.001 0.000 0.250 221 N C 1.071 176.577 175.510 -0.006 0.000 1.033 221 N CA 0.967 53.978 53.050 -0.064 0.000 0.727 221 N CB -0.658 37.770 38.487 -0.097 0.000 0.950 221 N HN 1.159 nan 8.380 nan 0.000 0.541 222 G N -2.103 106.718 108.800 0.035 0.000 2.205 222 G HA2 -0.064 3.897 3.960 0.001 0.000 0.261 222 G HA3 -0.064 3.897 3.960 0.001 0.000 0.261 222 G C 0.041 175.015 174.900 0.123 0.000 0.980 222 G CA 0.918 46.092 45.100 0.124 0.000 0.632 222 G HN 1.469 nan 8.290 nan 0.000 0.533 223 A N -1.190 121.657 122.820 0.046 0.000 2.604 223 A HA 0.758 5.079 4.320 0.001 0.000 0.295 223 A C -0.124 177.442 177.584 -0.030 0.000 1.067 223 A CA 0.102 52.135 52.037 -0.006 0.000 0.683 223 A CB 1.215 20.190 19.000 -0.043 0.000 1.281 223 A HN 1.443 nan 8.150 nan 0.000 0.407 224 V N 1.634 121.526 119.914 -0.037 0.000 2.584 224 V HA 0.347 4.468 4.120 0.001 0.000 0.303 224 V C 1.680 177.738 176.094 -0.059 0.000 1.035 224 V CA 2.170 64.438 62.300 -0.054 0.000 1.172 224 V CB 0.210 32.022 31.823 -0.019 0.000 0.896 224 V HN 2.444 nan 8.190 nan 0.000 0.486 225 G N 3.893 112.642 108.800 -0.085 0.000 2.155 225 G HA2 -0.246 3.714 3.960 0.001 0.000 0.257 225 G HA3 -0.246 3.714 3.960 0.001 0.000 0.257 225 G C 0.965 175.815 174.900 -0.082 0.000 0.983 225 G CA 0.532 45.578 45.100 -0.091 0.000 0.676 225 G HN 1.374 nan 8.290 nan 0.000 0.528 226 A N -0.335 122.448 122.820 -0.063 0.000 1.902 226 A HA 0.272 4.592 4.320 0.001 0.000 0.217 226 A C 1.867 179.405 177.584 -0.076 0.000 1.181 226 A CA 1.582 53.587 52.037 -0.052 0.000 0.623 226 A CB -0.190 18.790 19.000 -0.033 0.000 0.818 226 A HN 0.958 nan 8.150 nan 0.000 0.443 227 L N 1.322 122.490 121.223 -0.092 0.000 3.001 227 L HA 0.206 4.546 4.340 0.001 0.000 0.234 227 L C 0.406 177.161 176.870 -0.191 0.000 1.321 227 L CA -0.079 54.667 54.840 -0.155 0.000 1.138 227 L CB -0.776 41.168 42.059 -0.192 0.000 1.503 227 L HN 0.473 nan 8.230 nan 0.000 0.487 228 T N -4.475 109.974 114.554 -0.175 0.000 2.888 228 T HA 0.768 5.119 4.350 0.001 0.000 0.288 228 T C 0.868 175.536 174.700 -0.053 0.000 1.063 228 T CA 0.081 62.066 62.100 -0.191 0.000 1.010 228 T CB 2.486 71.168 68.868 -0.310 0.000 1.214 228 T HN 0.303 nan 8.240 nan 0.000 0.533 229 G N 2.214 111.032 108.800 0.031 0.000 2.665 229 G HA2 -0.431 3.529 3.960 0.001 0.000 0.326 229 G HA3 -0.431 3.529 3.960 0.001 0.000 0.326 229 G C 0.836 175.751 174.900 0.026 0.000 1.231 229 G CA 1.161 46.286 45.100 0.042 0.000 0.992 229 G HN 1.257 nan 8.290 nan 0.000 0.549 230 D N 0.944 121.356 120.400 0.020 0.000 2.309 230 D HA -0.055 4.586 4.640 0.001 0.000 0.212 230 D C 1.645 177.962 176.300 0.027 0.000 0.968 230 D CA 1.617 55.633 54.000 0.028 0.000 0.882 230 D CB -0.182 40.635 40.800 0.029 0.000 0.918 230 D HN 0.617 nan 8.370 nan 0.000 0.503 231 K N 0.137 120.532 120.400 -0.009 0.000 2.455 231 K HA 0.385 4.706 4.320 0.001 0.000 0.206 231 K C 0.215 176.730 176.600 -0.143 0.000 1.027 231 K CA -0.331 55.928 56.287 -0.046 0.000 1.113 231 K CB 1.405 33.872 32.500 -0.054 0.000 0.850 231 K HN 0.074 nan 8.250 nan 0.000 0.503 232 A N 1.570 124.324 122.820 -0.111 0.000 2.511 232 A HA 0.198 4.518 4.320 0.001 0.000 0.242 232 A C 0.328 177.718 177.584 -0.323 0.000 1.069 232 A CA -0.039 51.892 52.037 -0.178 0.000 0.763 232 A CB -0.029 18.956 19.000 -0.025 0.000 1.001 232 A HN 0.253 nan 8.150 nan 0.000 0.498 233 M N 1.952 121.134 119.600 -0.698 0.000 2.240 233 M HA 0.321 4.802 4.480 0.001 0.000 0.333 233 M C 0.824 176.809 176.300 -0.525 0.000 1.110 233 M CA 0.427 55.087 55.300 -1.067 0.000 1.173 233 M CB 0.823 32.035 32.600 -2.313 0.000 1.458 233 M HN 0.856 nan 8.290 nan 0.000 0.458 234 T N -0.430 114.060 114.554 -0.106 0.000 2.916 234 T HA 0.957 5.307 4.350 0.001 0.000 0.292 234 T C -0.793 174.042 174.700 0.224 0.000 1.055 234 T CA -0.793 61.370 62.100 0.104 0.000 1.009 234 T CB 2.085 71.029 68.868 0.127 0.000 1.118 234 T HN 0.916 nan 8.240 nan 0.000 0.497 235 A N 0.468 123.317 122.820 0.050 0.000 2.511 235 A HA 0.960 5.281 4.320 0.001 0.000 0.293 235 A C -1.344 176.178 177.584 -0.104 0.000 1.098 235 A CA -0.668 51.347 52.037 -0.036 0.000 0.643 235 A CB 0.669 19.533 19.000 -0.228 0.000 1.302 235 A HN 1.898 nan 8.150 nan 0.000 0.446 236 A N -0.533 122.249 122.820 -0.063 0.000 2.515 236 A HA 0.710 5.031 4.320 0.001 0.000 0.296 236 A C -0.483 177.116 177.584 0.024 0.000 1.094 236 A CA -0.447 51.580 52.037 -0.016 0.000 0.718 236 A CB 0.970 19.985 19.000 0.025 0.000 1.307 236 A HN 1.772 nan 8.150 nan 0.000 0.408 237 V N 1.406 121.354 119.914 0.057 0.000 2.644 237 V HA 0.351 4.471 4.120 0.001 0.000 0.305 237 V C 1.638 177.767 176.094 0.059 0.000 1.053 237 V CA 2.230 64.582 62.300 0.086 0.000 1.186 237 V CB 0.158 32.026 31.823 0.076 0.000 0.895 237 V HN 2.219 nan 8.190 nan 0.000 0.490 238 G N 3.530 112.359 108.800 0.048 0.000 2.213 238 G HA2 -0.238 3.723 3.960 0.001 0.000 0.236 238 G HA3 -0.238 3.723 3.960 0.001 0.000 0.236 238 G C 0.182 175.097 174.900 0.024 0.000 0.991 238 G CA 0.258 45.371 45.100 0.021 0.000 0.629 238 G HN 0.757 nan 8.290 nan 0.000 0.517 239 E N 1.157 121.390 120.200 0.056 0.000 2.313 239 E HA 0.515 4.866 4.350 0.001 0.000 0.276 239 E C 0.114 176.730 176.600 0.027 0.000 1.031 239 E CA -0.464 55.972 56.400 0.060 0.000 0.857 239 E CB 0.347 30.102 29.700 0.092 0.000 1.040 239 E HN 0.330 nan 8.360 nan 0.000 0.408 240 K N 2.781 123.161 120.400 -0.034 0.000 2.248 240 K HA 0.336 4.657 4.320 0.001 0.000 0.281 240 K C -1.137 175.320 176.600 -0.237 0.000 1.054 240 K CA -0.602 55.550 56.287 -0.224 0.000 0.903 240 K CB 1.630 34.035 32.500 -0.158 0.000 1.077 240 K HN 0.188 nan 8.250 nan 0.000 0.474 241 V N 4.384 124.099 119.914 -0.331 0.000 2.540 241 V HA 0.323 4.443 4.120 0.001 0.000 0.302 241 V C -0.843 175.088 176.094 -0.271 0.000 1.035 241 V CA -1.041 61.184 62.300 -0.125 0.000 0.873 241 V CB 1.653 33.584 31.823 0.179 0.000 0.992 241 V HN 0.568 nan 8.190 nan 0.000 0.428 242 L N 6.185 127.269 121.223 -0.231 0.000 2.282 242 L HA 0.639 4.980 4.340 0.001 0.000 0.288 242 L C -0.584 176.263 176.870 -0.038 0.000 1.033 242 L CA 0.198 54.927 54.840 -0.184 0.000 0.807 242 L CB 1.076 42.840 42.059 -0.492 0.000 1.209 242 L HN 0.557 nan 8.230 nan 0.000 0.423 243 I N 6.101 126.722 120.570 0.085 0.000 2.359 243 I HA 0.302 4.472 4.170 0.001 0.000 0.284 243 I C -0.548 175.691 176.117 0.204 0.000 1.018 243 I CA -0.800 60.585 61.300 0.141 0.000 1.173 243 I CB 1.487 39.553 38.000 0.109 0.000 1.326 243 I HN 0.228 nan 8.210 nan 0.000 0.462 244 V N 5.723 125.746 119.914 0.181 0.000 2.530 244 V HA 0.200 4.320 4.120 0.001 0.000 0.282 244 V C -0.328 175.972 176.094 0.342 0.000 1.048 244 V CA -0.234 62.210 62.300 0.241 0.000 0.997 244 V CB 0.955 32.867 31.823 0.149 0.000 0.987 244 V HN 0.652 nan 8.190 nan 0.000 0.477 245 H N 2.678 121.901 119.070 0.254 0.000 2.782 245 H HA 0.626 5.182 4.556 0.001 0.000 0.347 245 H C -0.291 175.145 175.328 0.180 0.000 1.038 245 H CA -0.217 55.952 56.048 0.203 0.000 1.255 245 H CB 1.563 31.474 29.762 0.247 0.000 1.623 245 H HN 0.797 nan 8.280 nan 0.000 0.525 246 S N 4.529 120.426 115.700 0.327 0.000 2.600 246 S HA 0.499 4.969 4.470 0.001 0.000 0.300 246 S C -1.077 173.631 174.600 0.180 0.000 1.087 246 S CA -0.908 57.436 58.200 0.240 0.000 0.965 246 S CB 2.457 65.784 63.200 0.213 0.000 1.089 246 S HN 0.616 nan 8.310 nan 0.000 0.496 247 Q N 0.431 120.288 119.800 0.094 0.000 2.406 247 Q HA 0.481 4.821 4.340 0.001 0.000 0.244 247 Q C -0.049 175.948 176.000 -0.005 0.000 0.884 247 Q CA -0.303 55.523 55.803 0.037 0.000 0.813 247 Q CB 1.616 30.375 28.738 0.035 0.000 1.368 247 Q HN 0.971 nan 8.270 nan 0.000 0.439 248 A N 3.080 125.875 122.820 -0.042 0.000 2.169 248 A HA -0.010 4.311 4.320 0.001 0.000 0.212 248 A C 1.173 178.706 177.584 -0.084 0.000 1.153 248 A CA 1.501 53.492 52.037 -0.076 0.000 0.756 248 A CB 0.165 19.087 19.000 -0.130 0.000 0.813 248 A HN 0.623 nan 8.150 nan 0.000 0.471 249 N N -1.883 116.786 118.700 -0.050 0.000 2.272 249 N HA 0.155 4.896 4.740 0.001 0.000 0.228 249 N C 0.218 175.732 175.510 0.008 0.000 1.206 249 N CA 0.037 53.070 53.050 -0.028 0.000 0.855 249 N CB 0.545 39.024 38.487 -0.012 0.000 1.248 249 N HN 0.310 nan 8.380 nan 0.000 0.476 250 R N 0.164 120.666 120.500 0.004 0.000 2.698 250 R HA 0.280 4.620 4.340 0.001 0.000 0.275 250 R C -1.479 174.803 176.300 -0.031 0.000 1.001 250 R CA -0.659 55.450 56.100 0.015 0.000 0.896 250 R CB 0.989 31.313 30.300 0.041 0.000 1.218 250 R HN 0.031 nan 8.270 nan 0.000 0.462 251 D N 0.989 121.370 120.400 -0.032 0.000 2.449 251 D HA 0.101 4.741 4.640 0.001 0.000 0.236 251 D C -0.183 176.019 176.300 -0.164 0.000 1.149 251 D CA 0.878 54.788 54.000 -0.150 0.000 0.878 251 D CB 1.326 42.149 40.800 0.038 0.000 1.198 251 D HN 0.395 nan 8.370 nan 0.000 0.446 252 T N -0.318 114.029 114.554 -0.345 0.000 2.864 252 T HA 0.592 4.943 4.350 0.001 0.000 0.299 252 T C -1.433 173.075 174.700 -0.320 0.000 1.166 252 T CA -0.991 60.964 62.100 -0.241 0.000 1.007 252 T CB 0.970 69.737 68.868 -0.168 0.000 1.219 252 T HN 0.511 nan 8.240 nan 0.000 0.506 253 R N 1.970 122.342 120.500 -0.213 0.000 2.639 253 R HA 0.397 4.738 4.340 0.001 0.000 0.273 253 R C -3.177 172.881 176.300 -0.404 0.000 1.732 253 R CA -1.763 54.230 56.100 -0.178 0.000 1.586 253 R CB 0.658 30.996 30.300 0.063 0.000 1.263 253 R HN 0.309 nan 8.270 nan 0.000 0.615 254 P HA 0.031 nan 4.420 nan 0.000 0.269 254 P C -1.057 175.463 177.300 -1.299 0.000 1.209 254 P CA 0.149 62.596 63.100 -1.088 0.000 0.776 254 P CB 0.461 31.423 31.700 -1.231 0.000 0.876 255 H N 1.343 119.797 119.070 -1.028 0.000 3.026 255 H HA 0.504 5.061 4.556 0.001 0.000 0.352 255 H C -1.746 173.402 175.328 -0.300 0.000 1.090 255 H CA -0.876 54.794 56.048 -0.631 0.000 1.268 255 H CB 0.794 30.456 29.762 -0.168 0.000 1.816 255 H HN 0.172 nan 8.280 nan 0.000 0.518 256 L N 6.703 127.664 121.223 -0.437 0.000 2.259 256 L HA 0.403 4.744 4.340 0.001 0.000 0.288 256 L C -0.879 175.899 176.870 -0.155 0.000 1.051 256 L CA -0.156 54.650 54.840 -0.056 0.000 0.824 256 L CB -0.092 41.947 42.059 -0.033 0.000 1.206 256 L HN 0.633 nan 8.230 nan 0.000 0.429 257 I N 6.517 127.224 120.570 0.229 0.000 2.581 257 I HA 0.227 4.398 4.170 0.001 0.000 0.285 257 I C 1.415 177.646 176.117 0.189 0.000 1.129 257 I CA 0.869 62.351 61.300 0.304 0.000 1.397 257 I CB 0.017 38.218 38.000 0.335 0.000 1.399 257 I HN 0.919 nan 8.210 nan 0.000 0.537 258 G N 4.157 113.007 108.800 0.083 0.000 2.194 258 G HA2 -0.165 3.795 3.960 0.001 0.000 0.236 258 G HA3 -0.165 3.795 3.960 0.001 0.000 0.236 258 G C 0.318 175.279 174.900 0.102 0.000 0.987 258 G CA -0.192 44.911 45.100 0.005 0.000 0.635 258 G HN 0.949 nan 8.290 nan 0.000 0.520 259 G N -1.374 107.403 108.800 -0.039 0.000 3.262 259 G HA2 0.776 4.736 3.960 0.001 0.000 0.229 259 G HA3 0.776 4.736 3.960 0.001 0.000 0.229 259 G C -0.829 173.491 174.900 -0.967 0.000 1.280 259 G CA -0.220 44.639 45.100 -0.401 0.000 0.951 259 G HN 0.606 nan 8.290 nan 0.000 0.589 260 H N -2.597 115.942 119.070 -0.886 0.000 2.966 260 H HA 0.553 5.110 4.556 0.001 0.000 0.330 260 H C -0.061 174.990 175.328 -0.462 0.000 1.292 260 H CA -0.204 55.595 56.048 -0.414 0.000 1.127 260 H CB 1.750 31.431 29.762 -0.134 0.000 1.863 260 H HN 0.781 nan 8.280 nan 0.000 0.543 261 G N 0.267 109.006 108.800 -0.102 0.000 2.607 261 G HA2 0.129 4.090 3.960 0.001 0.000 0.332 261 G HA3 0.129 4.090 3.960 0.001 0.000 0.332 261 G C -0.208 174.570 174.900 -0.204 0.000 1.046 261 G CA -0.381 44.474 45.100 -0.408 0.000 1.099 261 G HN 0.576 nan 8.290 nan 0.000 0.451 262 D N 1.155 121.547 120.400 -0.015 0.000 2.123 262 D HA -0.071 4.569 4.640 0.001 0.000 0.196 262 D C -0.110 175.829 176.300 -0.601 0.000 0.992 262 D CA 1.584 55.475 54.000 -0.182 0.000 0.833 262 D CB 0.100 40.910 40.800 0.017 0.000 0.954 262 D HN 0.504 nan 8.370 nan 0.000 0.455 263 Y N -0.925 119.263 120.300 -0.187 0.000 2.373 263 Y HA 0.456 5.006 4.550 0.001 0.000 0.336 263 Y C -0.501 175.048 175.900 -0.584 0.000 0.979 263 Y CA -0.905 56.923 58.100 -0.454 0.000 1.080 263 Y CB 2.302 40.389 38.460 -0.622 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.756 122.352 119.914 -0.530 0.000 2.482 264 V HA 0.211 4.331 4.120 0.001 0.000 0.295 264 V C -0.946 174.916 176.094 -0.387 0.000 1.026 264 V CA -1.164 60.845 62.300 -0.486 0.000 0.856 264 V CB 1.390 32.854 31.823 -0.598 0.000 1.001 264 V HN 0.773 nan 8.190 nan 0.000 0.424 265 W N 4.071 125.380 121.300 0.015 0.000 2.290 265 W HA 0.319 4.979 4.660 0.001 0.000 0.408 265 W C 1.110 177.632 176.519 0.005 0.000 0.966 265 W CA -0.213 57.160 57.345 0.047 0.000 1.579 265 W CB 0.425 29.960 29.460 0.126 0.000 1.662 265 W HN 0.820 nan 8.180 nan 0.000 0.341 266 A N 1.939 124.839 122.820 0.134 0.000 1.969 266 A HA -0.192 4.128 4.320 0.001 0.000 0.218 266 A C 2.110 179.776 177.584 0.137 0.000 1.169 266 A CA 2.225 54.355 52.037 0.155 0.000 0.635 266 A CB -0.587 18.514 19.000 0.168 0.000 0.810 266 A HN 0.482 nan 8.150 nan 0.000 0.445 267 T N -4.639 109.979 114.554 0.107 0.000 3.088 267 T HA 0.369 4.720 4.350 0.001 0.000 0.259 267 T C 1.449 176.122 174.700 -0.045 0.000 1.122 267 T CA 1.158 63.285 62.100 0.045 0.000 1.095 267 T CB -0.014 68.877 68.868 0.038 0.000 0.930 267 T HN 1.695 nan 8.240 nan 0.000 0.508 268 G N 1.289 110.075 108.800 -0.023 0.000 2.176 268 G HA2 -0.194 3.766 3.960 0.001 0.000 0.253 268 G HA3 -0.194 3.766 3.960 0.001 0.000 0.253 268 G C -0.117 174.456 174.900 -0.544 0.000 0.979 268 G CA 0.018 44.987 45.100 -0.217 0.000 0.641 268 G HN 0.607 nan 8.290 nan 0.000 0.530 269 K N 0.033 120.228 120.400 -0.341 0.000 2.307 269 K HA 0.579 4.899 4.320 0.001 0.000 0.263 269 K C 0.585 177.072 176.600 -0.188 0.000 0.973 269 K CA -1.128 54.913 56.287 -0.411 0.000 0.846 269 K CB 0.894 33.268 32.500 -0.210 0.000 1.100 269 K HN 0.134 nan 8.250 nan 0.000 0.438 270 F N 0.627 120.499 119.950 -0.130 0.000 2.558 270 F HA -0.065 4.462 4.527 0.001 0.000 0.298 270 F C 1.402 177.233 175.800 0.052 0.000 1.119 270 F CA 0.189 58.079 58.000 -0.183 0.000 1.451 270 F CB 0.195 38.998 39.000 -0.328 0.000 1.091 270 F HN 0.412 nan 8.300 nan 0.000 0.563 271 N N -0.382 118.439 118.700 0.201 0.000 2.467 271 N HA -0.012 4.728 4.740 0.001 0.000 0.184 271 N C 0.130 175.738 175.510 0.163 0.000 1.106 271 N CA 0.540 53.689 53.050 0.166 0.000 0.892 271 N CB -0.116 38.440 38.487 0.114 0.000 0.969 271 N HN -0.012 nan 8.380 nan 0.000 0.454 272 T N 3.342 118.011 114.554 0.191 0.000 2.728 272 T HA 0.290 4.640 4.350 0.001 0.000 0.296 272 T C -2.466 172.391 174.700 0.261 0.000 0.940 272 T CA -1.307 60.900 62.100 0.179 0.000 1.013 272 T CB 1.691 70.643 68.868 0.140 0.000 0.912 272 T HN -0.031 nan 8.240 nan 0.000 0.484 273 P HA 0.110 nan 4.420 nan 0.000 0.265 273 P C -2.302 175.018 177.300 0.034 0.000 1.187 273 P CA -1.018 62.170 63.100 0.146 0.000 0.766 273 P CB -0.258 31.488 31.700 0.077 0.000 0.820 274 P HA 0.142 nan 4.420 nan 0.000 0.274 274 P C -0.565 176.580 177.300 -0.258 0.000 1.231 274 P CA -0.065 62.739 63.100 -0.495 0.000 0.790 274 P CB 0.733 31.711 31.700 -1.204 0.000 0.951 275 D N -0.136 120.124 120.400 -0.234 0.000 2.344 275 D HA 0.279 4.919 4.640 0.001 0.000 0.244 275 D C 0.094 176.246 176.300 -0.245 0.000 1.134 275 D CA 0.069 53.968 54.000 -0.168 0.000 0.930 275 D CB 0.907 41.646 40.800 -0.102 0.000 1.175 275 D HN 0.190 nan 8.370 nan 0.000 0.437 276 V N -2.372 117.410 119.914 -0.220 0.000 2.914 276 V HA 0.460 4.581 4.120 0.001 0.000 0.314 276 V C -0.475 175.476 176.094 -0.239 0.000 1.084 276 V CA -0.941 61.165 62.300 -0.322 0.000 0.963 276 V CB 2.082 33.683 31.823 -0.369 0.000 1.025 276 V HN 0.508 nan 8.190 nan 0.000 0.432 277 D N 0.303 120.539 120.400 -0.274 0.000 2.870 277 D HA -0.133 4.508 4.640 0.001 0.000 0.228 277 D C 0.179 176.431 176.300 -0.079 0.000 1.147 277 D CA 1.019 54.899 54.000 -0.199 0.000 0.757 277 D CB -0.664 40.019 40.800 -0.195 0.000 1.091 277 D HN 0.812 nan 8.370 nan 0.000 0.429 278 Q N 0.163 119.943 119.800 -0.034 0.000 2.314 278 Q HA 0.129 4.469 4.340 0.001 0.000 0.258 278 Q C 1.763 177.934 176.000 0.284 0.000 0.954 278 Q CA 0.216 56.087 55.803 0.112 0.000 0.890 278 Q CB 1.061 29.864 28.738 0.108 0.000 1.210 278 Q HN 0.599 nan 8.270 nan 0.000 0.410 279 E N 0.966 121.341 120.200 0.293 0.000 2.075 279 E HA 0.031 4.381 4.350 0.001 0.000 0.190 279 E C -0.309 176.497 176.600 0.344 0.000 0.969 279 E CA 0.577 57.160 56.400 0.305 0.000 0.815 279 E CB 0.392 30.241 29.700 0.249 0.000 0.776 279 E HN 0.355 nan 8.360 nan 0.000 0.457 280 T N 1.094 115.833 114.554 0.308 0.000 2.991 280 T HA 0.395 4.746 4.350 0.001 0.000 0.303 280 T C -1.466 173.386 174.700 0.253 0.000 1.015 280 T CA -0.866 61.319 62.100 0.142 0.000 1.007 280 T CB 0.873 69.740 68.868 -0.001 0.000 1.034 280 T HN 0.366 nan 8.240 nan 0.000 0.446 281 W N 2.264 123.605 121.300 0.069 0.000 2.594 281 W HA 0.878 5.539 4.660 0.001 0.000 0.365 281 W C -1.255 175.348 176.519 0.139 0.000 1.196 281 W CA -1.430 55.966 57.345 0.085 0.000 1.258 281 W CB 0.645 30.139 29.460 0.057 0.000 1.405 281 W HN 0.510 nan 8.180 nan 0.000 0.640 282 F N 1.961 122.022 119.950 0.185 0.000 2.539 282 F HA 0.620 5.148 4.527 0.001 0.000 0.318 282 F C -1.243 174.609 175.800 0.087 0.000 1.135 282 F CA -1.732 56.301 58.000 0.055 0.000 0.915 282 F CB 1.027 40.052 39.000 0.042 0.000 1.176 282 F HN 0.259 nan 8.300 nan 0.000 0.440 283 I N 8.383 128.567 120.570 -0.643 0.000 2.410 283 I HA 0.358 4.528 4.170 0.001 0.000 0.286 283 I C -2.345 173.344 176.117 -0.714 0.000 1.009 283 I CA -2.113 58.917 61.300 -0.449 0.000 1.111 283 I CB 1.965 39.845 38.000 -0.199 0.000 1.262 283 I HN 0.366 nan 8.210 nan 0.000 0.443 284 P HA 0.102 nan 4.420 nan 0.000 0.275 284 P C 0.210 177.430 177.300 -0.133 0.000 1.228 284 P CA -0.104 62.830 63.100 -0.277 0.000 0.786 284 P CB 0.721 32.425 31.700 0.007 0.000 0.927 285 G N 0.672 109.426 108.800 -0.076 0.000 2.321 285 G HA2 0.275 4.236 3.960 0.001 0.000 0.237 285 G HA3 0.275 4.236 3.960 0.001 0.000 0.237 285 G C 1.014 175.929 174.900 0.025 0.000 1.282 285 G CA 0.373 45.461 45.100 -0.020 0.000 0.886 285 G HN 0.909 nan 8.290 nan 0.000 0.528 286 G N -0.244 108.586 108.800 0.049 0.000 2.131 286 G HA2 0.284 4.244 3.960 0.001 0.000 0.223 286 G HA3 0.284 4.244 3.960 0.001 0.000 0.223 286 G C 0.307 175.340 174.900 0.222 0.000 0.990 286 G CA 0.698 45.897 45.100 0.165 0.000 0.671 286 G HN 2.131 nan 8.290 nan 0.000 0.521 287 A N -1.280 121.603 122.820 0.104 0.000 2.594 287 A HA 1.114 5.435 4.320 0.001 0.000 0.291 287 A C -0.135 177.475 177.584 0.045 0.000 1.105 287 A CA 0.215 52.303 52.037 0.086 0.000 0.694 287 A CB 1.305 20.328 19.000 0.039 0.000 1.291 287 A HN 2.098 nan 8.150 nan 0.000 0.410 288 A N -0.450 122.378 122.820 0.014 0.000 2.380 288 A HA 0.946 5.266 4.320 0.001 0.000 0.315 288 A C 0.101 177.691 177.584 0.011 0.000 1.101 288 A CA -0.082 51.973 52.037 0.030 0.000 0.771 288 A CB 1.588 20.584 19.000 -0.007 0.000 1.287 288 A HN 2.225 nan 8.150 nan 0.000 0.436 289 G N -1.076 107.789 108.800 0.109 0.000 2.733 289 G HA2 0.834 4.794 3.960 0.001 0.000 0.288 289 G HA3 0.834 4.794 3.960 0.001 0.000 0.288 289 G C -0.941 174.098 174.900 0.231 0.000 1.373 289 G CA -0.067 45.125 45.100 0.153 0.000 0.895 289 G HN 1.826 nan 8.290 nan 0.000 0.479 290 A N -1.033 121.959 122.820 0.286 0.000 2.455 290 A HA 0.925 5.245 4.320 0.001 0.000 0.300 290 A C -0.413 177.363 177.584 0.321 0.000 1.040 290 A CA 0.030 52.277 52.037 0.350 0.000 0.697 290 A CB 1.572 20.813 19.000 0.401 0.000 1.265 290 A HN 2.147 nan 8.150 nan 0.000 0.407 291 A N 1.109 124.047 122.820 0.196 0.000 2.365 291 A HA 0.816 5.136 4.320 0.001 0.000 0.318 291 A C -1.327 176.368 177.584 0.185 0.000 1.091 291 A CA -0.419 51.594 52.037 -0.041 0.000 0.763 291 A CB 0.884 19.593 19.000 -0.484 0.000 1.248 291 A HN 1.498 nan 8.150 nan 0.000 0.442 292 F N 2.241 122.223 119.950 0.053 0.000 2.467 292 F HA 0.668 5.196 4.527 0.001 0.000 0.336 292 F C -1.317 174.562 175.800 0.132 0.000 1.123 292 F CA -0.614 57.480 58.000 0.157 0.000 0.964 292 F CB 1.351 40.512 39.000 0.267 0.000 1.136 292 F HN 0.595 nan 8.300 nan 0.000 0.447 293 Y N 3.642 123.782 120.300 -0.267 0.000 2.492 293 Y HA 0.492 5.043 4.550 0.001 0.000 0.346 293 Y C -1.011 174.655 175.900 -0.389 0.000 0.997 293 Y CA -1.056 56.872 58.100 -0.287 0.000 1.025 293 Y CB 2.073 40.239 38.460 -0.490 0.000 1.263 293 Y HN 0.519 nan 8.280 nan 0.000 0.454 294 T N 7.118 121.186 114.554 -0.809 0.000 2.753 294 T HA 0.364 4.715 4.350 0.001 0.000 0.297 294 T C -0.605 173.462 174.700 -1.054 0.000 0.981 294 T CA -0.261 61.446 62.100 -0.654 0.000 0.956 294 T CB -0.424 68.293 68.868 -0.253 0.000 0.936 294 T HN 0.378 nan 8.240 nan 0.000 0.463 295 F N 2.377 121.958 119.950 -0.614 0.000 2.572 295 F HA 0.090 4.617 4.527 0.001 0.000 0.370 295 F C 1.811 177.480 175.800 -0.219 0.000 1.103 295 F CA 0.365 58.127 58.000 -0.397 0.000 1.286 295 F CB 0.721 39.603 39.000 -0.196 0.000 1.105 295 F HN 0.599 nan 8.300 nan 0.000 0.583 296 Q N 0.896 120.749 119.800 0.088 0.000 2.211 296 Q HA 0.158 4.498 4.340 0.001 0.000 0.242 296 Q C -0.339 175.690 176.000 0.049 0.000 0.825 296 Q CA 0.077 55.901 55.803 0.035 0.000 0.951 296 Q CB 1.079 29.811 28.738 -0.011 0.000 1.130 296 Q HN 0.557 nan 8.270 nan 0.000 0.496 297 Q N 0.879 120.801 119.800 0.203 0.000 2.372 297 Q HA 0.440 4.781 4.340 0.001 0.000 0.273 297 Q C -2.611 173.608 176.000 0.365 0.000 1.078 297 Q CA -1.872 54.006 55.803 0.125 0.000 0.806 297 Q CB 2.631 31.358 28.738 -0.017 0.000 1.332 297 Q HN -0.008 nan 8.270 nan 0.000 0.435 298 P HA 0.605 nan 4.420 nan 0.000 0.278 298 P C -0.083 177.450 177.300 0.388 0.000 1.266 298 P CA 0.171 63.476 63.100 0.342 0.000 0.807 298 P CB 1.380 33.247 31.700 0.280 0.000 1.094 299 G N -0.310 108.669 108.800 0.297 0.000 2.343 299 G HA2 -0.017 3.944 3.960 0.001 0.000 0.562 299 G HA3 -0.017 3.944 3.960 0.001 0.000 0.562 299 G C -1.185 173.851 174.900 0.226 0.000 1.269 299 G CA -0.811 44.410 45.100 0.201 0.000 1.011 299 G HN 0.481 nan 8.290 nan 0.000 0.498 300 I N 0.694 121.330 120.570 0.110 0.000 2.441 300 I HA 0.454 4.624 4.170 0.001 0.000 0.287 300 I C -0.375 175.810 176.117 0.112 0.000 1.049 300 I CA -0.322 61.052 61.300 0.124 0.000 1.381 300 I CB 0.744 38.734 38.000 -0.016 0.000 1.409 300 I HN 0.391 nan 8.210 nan 0.000 0.523 301 Y N 3.948 124.354 120.300 0.176 0.000 2.468 301 Y HA 0.671 5.221 4.550 0.001 0.000 0.342 301 Y C 0.280 176.356 175.900 0.293 0.000 1.021 301 Y CA -0.869 57.381 58.100 0.251 0.000 1.079 301 Y CB 1.950 40.619 38.460 0.349 0.000 1.226 301 Y HN 0.566 nan 8.280 nan 0.000 0.460 302 A N 2.121 125.212 122.820 0.452 0.000 2.324 302 A HA 0.615 4.935 4.320 0.001 0.000 0.330 302 A C -2.120 175.789 177.584 0.541 0.000 1.165 302 A CA -0.600 51.750 52.037 0.521 0.000 0.813 302 A CB 0.514 19.791 19.000 0.461 0.000 1.197 302 A HN 0.698 nan 8.150 nan 0.000 0.484 303 Y N 2.642 123.183 120.300 0.401 0.000 2.328 303 Y HA 0.530 5.080 4.550 0.001 0.000 0.333 303 Y C -0.350 175.738 175.900 0.313 0.000 0.958 303 Y CA -0.640 57.654 58.100 0.324 0.000 1.167 303 Y CB 1.534 40.212 38.460 0.363 0.000 1.151 303 Y HN 0.844 nan 8.280 nan 0.000 0.470 304 V N 3.130 122.962 119.914 -0.137 0.000 3.040 304 V HA 0.561 4.681 4.120 0.001 0.000 0.312 304 V C -0.908 175.077 176.094 -0.181 0.000 1.115 304 V CA -1.209 61.029 62.300 -0.104 0.000 0.998 304 V CB 1.969 33.635 31.823 -0.262 0.000 1.042 304 V HN 0.821 nan 8.190 nan 0.000 0.433 305 N N 1.547 120.190 118.700 -0.096 0.000 2.420 305 N HA 0.114 4.855 4.740 0.001 0.000 0.262 305 N C 0.402 175.808 175.510 -0.173 0.000 1.144 305 N CA 0.124 53.096 53.050 -0.129 0.000 0.952 305 N CB 0.272 38.700 38.487 -0.098 0.000 1.081 305 N HN 0.952 nan 8.380 nan 0.000 0.480 306 H N 3.060 122.013 119.070 -0.195 0.000 2.566 306 H HA 0.034 4.590 4.556 0.001 0.000 0.280 306 H C -0.270 174.990 175.328 -0.113 0.000 1.042 306 H CA 0.066 56.012 56.048 -0.170 0.000 1.168 306 H CB -0.095 29.538 29.762 -0.215 0.000 1.340 306 H HN 0.528 nan 8.280 nan 0.000 0.597 307 N N 1.481 120.178 118.700 -0.004 0.000 2.415 307 N HA -0.030 4.710 4.740 0.001 0.000 0.250 307 N C 1.137 176.592 175.510 -0.092 0.000 1.127 307 N CA -0.115 52.927 53.050 -0.013 0.000 0.945 307 N CB 0.354 38.832 38.487 -0.014 0.000 1.196 307 N HN 0.348 nan 8.380 nan 0.000 0.499 308 L N 3.810 124.989 121.223 -0.073 0.000 2.265 308 L HA -0.119 4.221 4.340 0.001 0.000 0.215 308 L C 1.914 178.789 176.870 0.008 0.000 1.117 308 L CA 0.777 55.583 54.840 -0.057 0.000 0.782 308 L CB -0.127 41.949 42.059 0.029 0.000 0.914 308 L HN 0.584 nan 8.230 nan 0.000 0.441 309 I N -0.304 120.258 120.570 -0.013 0.000 2.202 309 I HA -0.240 3.931 4.170 0.001 0.000 0.242 309 I C 2.388 178.462 176.117 -0.072 0.000 1.091 309 I CA 1.276 62.566 61.300 -0.016 0.000 1.368 309 I CB -0.269 37.721 38.000 -0.016 0.000 1.058 309 I HN 0.244 nan 8.210 nan 0.000 0.410 310 E N 1.090 121.224 120.200 -0.110 0.000 2.077 310 E HA -0.203 4.147 4.350 0.001 0.000 0.193 310 E C 2.357 178.796 176.600 -0.269 0.000 0.989 310 E CA 1.297 57.598 56.400 -0.164 0.000 0.800 310 E CB -0.188 29.425 29.700 -0.145 0.000 0.746 310 E HN 0.519 nan 8.360 nan 0.000 0.452 311 A N 0.538 123.142 122.820 -0.361 0.000 1.855 311 A HA -0.122 4.199 4.320 0.001 0.000 0.215 311 A C 1.713 178.895 177.584 -0.670 0.000 1.191 311 A CA 1.258 52.901 52.037 -0.657 0.000 0.613 311 A CB -0.499 17.924 19.000 -0.961 0.000 0.829 311 A HN 0.231 nan 8.150 nan 0.000 0.442 312 F N -1.440 118.437 119.950 -0.122 0.000 2.704 312 F HA 0.208 4.735 4.527 0.001 0.000 0.304 312 F C 2.169 177.922 175.800 -0.077 0.000 1.094 312 F CA 0.145 58.092 58.000 -0.088 0.000 1.275 312 F CB 0.585 39.541 39.000 -0.073 0.000 1.073 312 F HN 0.114 nan 8.300 nan 0.000 0.586 313 E N -0.002 120.220 120.200 0.037 0.000 2.290 313 E HA 0.215 4.566 4.350 0.001 0.000 0.199 313 E C 1.987 178.550 176.600 -0.062 0.000 0.912 313 E CA 0.575 56.974 56.400 -0.002 0.000 0.924 313 E CB 0.262 29.957 29.700 -0.008 0.000 0.901 313 E HN 0.363 nan 8.360 nan 0.000 0.487 314 L N -0.728 120.430 121.223 -0.109 0.000 2.554 314 L HA 0.299 4.640 4.340 0.001 0.000 0.225 314 L C 1.257 178.039 176.870 -0.147 0.000 1.104 314 L CA 0.648 55.401 54.840 -0.145 0.000 0.866 314 L CB 0.428 42.395 42.059 -0.152 0.000 1.047 314 L HN 0.253 nan 8.230 nan 0.000 0.468 315 G N 0.139 108.823 108.800 -0.194 0.000 2.175 315 G HA2 -0.172 3.789 3.960 0.001 0.000 0.182 315 G HA3 -0.172 3.789 3.960 0.001 0.000 0.182 315 G C 0.399 175.034 174.900 -0.441 0.000 1.003 315 G CA -0.152 44.811 45.100 -0.228 0.000 0.666 315 G HN 0.304 nan 8.290 nan 0.000 0.506 316 A N 0.171 122.639 122.820 -0.586 0.000 3.091 316 A HA 0.837 5.157 4.320 0.001 0.000 0.264 316 A C 0.724 177.687 177.584 -1.035 0.000 1.673 316 A CA 1.132 52.524 52.037 -1.075 0.000 1.362 316 A CB -0.620 17.905 19.000 -0.791 0.000 1.137 316 A HN 2.045 nan 8.150 nan 0.000 0.617 317 A N 0.474 122.848 122.820 -0.742 0.000 2.408 317 A HA 0.795 5.115 4.320 0.001 0.000 0.295 317 A C -0.180 177.432 177.584 0.047 0.000 1.040 317 A CA 0.187 52.079 52.037 -0.241 0.000 0.707 317 A CB 0.987 19.785 19.000 -0.337 0.000 1.235 317 A HN 1.629 nan 8.150 nan 0.000 0.418 318 A N 1.769 124.797 122.820 0.347 0.000 2.350 318 A HA 0.884 5.205 4.320 0.001 0.000 0.318 318 A C -0.551 177.150 177.584 0.195 0.000 1.132 318 A CA -0.559 51.587 52.037 0.182 0.000 0.811 318 A CB 0.813 19.947 19.000 0.223 0.000 1.313 318 A HN 0.966 nan 8.150 nan 0.000 0.454 319 H N -1.131 117.983 119.070 0.073 0.000 2.621 319 H HA 0.582 5.139 4.556 0.001 0.000 0.360 319 H C -1.656 173.641 175.328 -0.053 0.000 1.163 319 H CA -0.455 55.662 56.048 0.115 0.000 1.194 319 H CB 1.847 31.672 29.762 0.107 0.000 1.649 319 H HN 0.516 nan 8.280 nan 0.000 0.532 320 F N 1.298 121.382 119.950 0.223 0.000 2.458 320 F HA 0.346 4.874 4.527 0.001 0.000 0.336 320 F C -0.040 175.819 175.800 0.099 0.000 1.114 320 F CA -0.767 57.269 58.000 0.060 0.000 0.987 320 F CB 1.520 40.517 39.000 -0.005 0.000 1.130 320 F HN 0.234 nan 8.300 nan 0.000 0.458 321 K N 3.249 123.750 120.400 0.169 0.000 2.265 321 K HA 0.634 4.955 4.320 0.001 0.000 0.267 321 K C -1.359 175.285 176.600 0.074 0.000 0.994 321 K CA -0.655 55.714 56.287 0.135 0.000 0.860 321 K CB 2.068 34.620 32.500 0.087 0.000 1.099 321 K HN 0.305 nan 8.250 nan 0.000 0.448 322 V N 2.954 122.920 119.914 0.088 0.000 2.444 322 V HA 0.228 4.349 4.120 0.001 0.000 0.294 322 V C 0.208 176.342 176.094 0.067 0.000 1.022 322 V CA -0.880 61.408 62.300 -0.021 0.000 0.850 322 V CB 1.591 33.334 31.823 -0.133 0.000 0.992 322 V HN 0.911 nan 8.190 nan 0.000 0.426 323 T N 1.552 116.131 114.554 0.040 0.000 2.899 323 T HA 0.886 5.237 4.350 0.001 0.000 0.284 323 T C 0.333 175.081 174.700 0.080 0.000 1.004 323 T CA 0.236 62.376 62.100 0.067 0.000 1.043 323 T CB 1.760 70.660 68.868 0.053 0.000 1.013 323 T HN 1.717 nan 8.240 nan 0.000 0.518 324 G N 0.165 109.022 108.800 0.094 0.000 2.334 324 G HA2 0.172 4.132 3.960 0.001 0.000 0.315 324 G HA3 0.172 4.132 3.960 0.001 0.000 0.315 324 G C -1.416 173.560 174.900 0.126 0.000 1.284 324 G CA -0.746 44.412 45.100 0.097 0.000 0.985 324 G HN 0.987 nan 8.290 nan 0.000 0.504 325 E N 0.102 120.371 120.200 0.115 0.000 2.227 325 E HA 0.305 4.656 4.350 0.001 0.000 0.282 325 E C -0.161 176.543 176.600 0.175 0.000 1.015 325 E CA -0.877 55.606 56.400 0.138 0.000 0.823 325 E CB 0.788 30.544 29.700 0.092 0.000 1.081 325 E HN 0.557 nan 8.360 nan 0.000 0.396 326 W N 5.210 126.543 121.300 0.054 0.000 2.210 326 W HA 0.040 4.700 4.660 0.001 0.000 0.330 326 W C -0.443 176.109 176.519 0.055 0.000 1.334 326 W CA -0.067 57.313 57.345 0.057 0.000 1.227 326 W CB 0.761 30.247 29.460 0.044 0.000 1.178 326 W HN 0.505 nan 8.180 nan 0.000 0.560 327 N N 4.514 122.728 118.700 -0.811 0.000 2.546 327 N HA 0.032 4.773 4.740 0.001 0.000 0.238 327 N C 0.302 175.498 175.510 -0.524 0.000 0.984 327 N CA -0.037 52.709 53.050 -0.506 0.000 0.935 327 N CB 0.563 38.823 38.487 -0.378 0.000 1.122 327 N HN 0.392 nan 8.380 nan 0.000 0.510 328 D N 1.518 121.874 120.400 -0.072 0.000 2.317 328 D HA -0.126 4.514 4.640 0.001 0.000 0.211 328 D C 0.650 176.989 176.300 0.065 0.000 0.966 328 D CA 0.577 54.665 54.000 0.147 0.000 0.876 328 D CB 0.528 41.465 40.800 0.228 0.000 0.927 328 D HN 0.619 nan 8.370 nan 0.000 0.519 329 D N 0.891 121.287 120.400 -0.006 0.000 2.097 329 D HA -0.079 4.562 4.640 0.001 0.000 0.197 329 D C 2.315 178.607 176.300 -0.012 0.000 0.984 329 D CA 0.632 54.630 54.000 -0.002 0.000 0.826 329 D CB -0.079 40.712 40.800 -0.015 0.000 0.973 329 D HN 0.128 nan 8.370 nan 0.000 0.460 330 L N -1.050 120.132 121.223 -0.068 0.000 2.056 330 L HA 0.024 4.365 4.340 0.001 0.000 0.207 330 L C 1.214 178.082 176.870 -0.004 0.000 1.078 330 L CA 0.596 55.401 54.840 -0.059 0.000 0.749 330 L CB -0.106 41.875 42.059 -0.130 0.000 0.901 330 L HN 0.193 nan 8.230 nan 0.000 0.433 331 M N -1.292 118.319 119.600 0.019 0.000 2.333 331 M HA 0.284 4.765 4.480 0.001 0.000 0.286 331 M C -1.400 175.125 176.300 0.375 0.000 1.113 331 M CA -0.100 55.312 55.300 0.187 0.000 0.959 331 M CB 2.259 35.016 32.600 0.262 0.000 1.776 331 M HN -0.258 nan 8.290 nan 0.000 0.492 332 T N 1.585 116.305 114.554 0.278 0.000 2.916 332 T HA 0.447 4.798 4.350 0.001 0.000 0.305 332 T C -1.389 173.397 174.700 0.143 0.000 1.119 332 T CA -0.360 61.898 62.100 0.263 0.000 1.008 332 T CB 1.944 70.934 68.868 0.203 0.000 1.129 332 T HN 0.663 nan 8.240 nan 0.000 0.480 333 S N 3.002 118.749 115.700 0.079 0.000 2.400 333 S HA 0.294 4.764 4.470 0.001 0.000 0.295 333 S C 1.304 175.921 174.600 0.028 0.000 1.113 333 S CA -0.656 57.562 58.200 0.029 0.000 1.064 333 S CB -0.029 63.156 63.200 -0.025 0.000 0.990 333 S HN 0.538 nan 8.310 nan 0.000 0.502 334 V N 5.183 125.117 119.914 0.034 0.000 2.379 334 V HA 0.123 4.244 4.120 0.001 0.000 0.245 334 V C 0.610 176.714 176.094 0.016 0.000 1.044 334 V CA 1.016 63.333 62.300 0.029 0.000 1.036 334 V CB -0.279 31.563 31.823 0.032 0.000 0.664 334 V HN 0.734 nan 8.190 nan 0.000 0.453 335 L N 0.351 121.580 121.223 0.010 0.000 2.406 335 L HA 0.769 5.109 4.340 0.001 0.000 0.270 335 L C 0.004 176.871 176.870 -0.005 0.000 0.982 335 L CA -0.490 54.351 54.840 0.002 0.000 0.843 335 L CB 0.970 43.031 42.059 0.003 0.000 1.225 335 L HN 0.045 nan 8.230 nan 0.000 0.412 336 A N 5.830 128.643 122.820 -0.013 0.000 2.483 336 A HA 0.534 4.855 4.320 0.001 0.000 0.238 336 A C -2.181 175.391 177.584 -0.019 0.000 1.070 336 A CA -0.829 51.195 52.037 -0.023 0.000 0.770 336 A CB -0.803 18.178 19.000 -0.032 0.000 1.008 336 A HN 0.665 nan 8.150 nan 0.000 0.497 337 P HA 0.075 nan 4.420 nan 0.000 0.257 337 P C -0.411 176.879 177.300 -0.017 0.000 1.162 337 P CA 0.980 64.069 63.100 -0.019 0.000 0.762 337 P CB 0.178 31.863 31.700 -0.024 0.000 0.753 338 S N 1.250 116.941 115.700 -0.013 0.000 2.567 338 S HA 0.677 5.147 4.470 0.001 0.000 0.270 338 S C 0.112 174.706 174.600 -0.009 0.000 1.152 338 S CA -0.771 57.422 58.200 -0.012 0.000 0.835 338 S CB 1.104 64.298 63.200 -0.010 0.000 1.115 338 S HN 0.498 nan 8.310 nan 0.000 0.459 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925