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 2pp9_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA 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 0.000 177.604 177.584 0.033 0.000 1.274 4 A CA 0.000 52.067 52.037 0.049 0.000 0.836 4 A CB 0.000 19.044 19.000 0.073 0.000 0.831 5 T N -0.093 114.471 114.554 0.016 0.000 2.748 5 T HA 0.522 4.874 4.350 0.004 0.000 0.304 5 T C 1.607 176.304 174.700 -0.006 0.000 1.041 5 T CA 0.549 62.653 62.100 0.006 0.000 1.033 5 T CB 0.876 69.744 68.868 0.001 0.000 0.995 5 T HN 2.082 nan 8.240 nan 0.000 0.536 6 A N 1.386 124.200 122.820 -0.011 0.000 1.883 6 A HA 0.092 4.415 4.320 0.004 0.000 0.217 6 A C 2.726 180.288 177.584 -0.036 0.000 1.186 6 A CA 2.221 54.243 52.037 -0.025 0.000 0.624 6 A CB -1.641 17.347 19.000 -0.020 0.000 0.822 6 A HN 1.333 nan 8.150 nan 0.000 0.444 7 A N -0.490 122.313 122.820 -0.028 0.000 1.930 7 A HA -0.149 4.174 4.320 0.004 0.000 0.217 7 A C 1.909 179.471 177.584 -0.036 0.000 1.175 7 A CA 1.626 53.645 52.037 -0.031 0.000 0.627 7 A CB -0.504 18.483 19.000 -0.022 0.000 0.815 7 A HN 0.660 nan 8.150 nan 0.000 0.443 8 E N -0.268 119.916 120.200 -0.028 0.000 2.077 8 E HA -0.156 4.196 4.350 0.004 0.000 0.193 8 E C 1.856 178.428 176.600 -0.047 0.000 0.989 8 E CA 1.298 57.683 56.400 -0.025 0.000 0.800 8 E CB -0.305 29.392 29.700 -0.005 0.000 0.746 8 E HN 0.710 nan 8.360 nan 0.000 0.452 9 I N 1.211 121.739 120.570 -0.069 0.000 2.179 9 I HA -0.270 3.903 4.170 0.004 0.000 0.242 9 I C 2.552 178.562 176.117 -0.179 0.000 1.088 9 I CA 1.054 62.258 61.300 -0.160 0.000 1.357 9 I CB -0.322 37.565 38.000 -0.189 0.000 1.051 9 I HN 0.074 nan 8.210 nan 0.000 0.409 10 A N 0.594 123.340 122.820 -0.123 0.000 1.972 10 A HA -0.114 4.209 4.320 0.004 0.000 0.219 10 A C 2.398 179.929 177.584 -0.089 0.000 1.169 10 A CA 1.810 53.783 52.037 -0.106 0.000 0.635 10 A CB -0.702 18.253 19.000 -0.074 0.000 0.810 10 A HN 0.451 nan 8.150 nan 0.000 0.446 11 A N -0.824 121.952 122.820 -0.073 0.000 2.169 11 A HA 0.397 4.719 4.320 0.004 0.000 0.212 11 A C 0.909 178.458 177.584 -0.058 0.000 1.153 11 A CA -0.205 51.798 52.037 -0.056 0.000 0.756 11 A CB -0.376 18.600 19.000 -0.040 0.000 0.813 11 A HN 0.438 nan 8.150 nan 0.000 0.471 12 L N 1.727 122.905 121.223 -0.076 0.000 2.485 12 L HA 0.159 4.501 4.340 0.004 0.000 0.275 12 L C -1.896 174.935 176.870 -0.065 0.000 1.207 12 L CA -1.600 53.202 54.840 -0.063 0.000 0.855 12 L CB 0.174 42.186 42.059 -0.079 0.000 1.114 12 L HN 0.149 nan 8.230 nan 0.000 0.485 13 P HA 0.134 nan 4.420 nan 0.000 0.269 13 P C -0.939 176.322 177.300 -0.064 0.000 1.209 13 P CA -0.304 62.766 63.100 -0.051 0.000 0.776 13 P CB 0.677 32.353 31.700 -0.039 0.000 0.876 14 R N 1.411 121.867 120.500 -0.073 0.000 2.460 14 R HA 0.456 4.798 4.340 0.004 0.000 0.303 14 R C -0.017 176.228 176.300 -0.092 0.000 0.968 14 R CA -0.415 55.631 56.100 -0.089 0.000 0.889 14 R CB 1.113 31.358 30.300 -0.091 0.000 1.123 14 R HN 0.459 nan 8.270 nan 0.000 0.455 15 Q N 2.404 122.132 119.800 -0.121 0.000 2.274 15 Q HA 0.310 4.652 4.340 0.004 0.000 0.268 15 Q C -1.126 174.749 176.000 -0.209 0.000 1.015 15 Q CA -0.689 55.033 55.803 -0.134 0.000 0.775 15 Q CB 1.388 30.059 28.738 -0.111 0.000 1.256 15 Q HN 0.411 nan 8.270 nan 0.000 0.442 16 K N 1.994 122.285 120.400 -0.183 0.000 2.249 16 K HA 0.421 4.743 4.320 0.004 0.000 0.280 16 K C -0.895 175.551 176.600 -0.256 0.000 1.033 16 K CA -0.313 55.840 56.287 -0.223 0.000 0.946 16 K CB 1.472 33.891 32.500 -0.136 0.000 1.005 16 K HN 0.323 nan 8.250 nan 0.000 0.469 17 V N 3.079 122.757 119.914 -0.393 0.000 2.604 17 V HA 0.171 4.293 4.120 0.004 0.000 0.305 17 V C -0.406 175.579 176.094 -0.182 0.000 1.043 17 V CA -0.904 61.185 62.300 -0.352 0.000 0.888 17 V CB 1.815 33.263 31.823 -0.625 0.000 0.995 17 V HN 0.729 nan 8.190 nan 0.000 0.429 18 E N 3.846 124.006 120.200 -0.067 0.000 2.259 18 E HA 0.467 4.819 4.350 0.004 0.000 0.281 18 E C -0.881 175.775 176.600 0.094 0.000 1.027 18 E CA -0.377 56.038 56.400 0.025 0.000 0.838 18 E CB 1.563 31.284 29.700 0.036 0.000 1.066 18 E HN 0.456 nan 8.360 nan 0.000 0.401 19 L N 2.870 124.181 121.223 0.147 0.000 2.439 19 L HA 0.351 4.693 4.340 0.004 0.000 0.261 19 L C 0.063 177.055 176.870 0.204 0.000 1.153 19 L CA -0.625 54.343 54.840 0.214 0.000 0.808 19 L CB 0.887 43.068 42.059 0.203 0.000 1.126 19 L HN 0.353 nan 8.230 nan 0.000 0.460 20 V N -2.382 117.682 119.914 0.251 0.000 2.960 20 V HA 0.546 4.668 4.120 0.004 0.000 0.315 20 V C -0.825 175.410 176.094 0.235 0.000 1.087 20 V CA -1.073 61.357 62.300 0.216 0.000 0.982 20 V CB 1.968 33.919 31.823 0.213 0.000 1.039 20 V HN 0.526 nan 8.190 nan 0.000 0.437 21 D N 2.628 123.161 120.400 0.222 0.000 2.345 21 D HA 0.423 5.065 4.640 0.004 0.000 0.247 21 D C -2.570 173.895 176.300 0.276 0.000 1.108 21 D CA -1.291 52.842 54.000 0.221 0.000 0.894 21 D CB 1.160 42.067 40.800 0.179 0.000 1.203 21 D HN 0.488 nan 8.370 nan 0.000 0.430 22 P HA 0.058 nan 4.420 nan 0.000 0.268 22 P C -1.831 175.476 177.300 0.013 0.000 1.208 22 P CA -0.876 62.282 63.100 0.096 0.000 0.777 22 P CB 0.145 31.824 31.700 -0.036 0.000 0.875 23 P HA 0.032 nan 4.420 nan 0.000 0.249 23 P C -0.205 177.003 177.300 -0.154 0.000 1.229 23 P CA 0.413 63.352 63.100 -0.268 0.000 0.788 23 P CB 0.084 31.499 31.700 -0.475 0.000 1.072 24 F N -0.010 120.045 119.950 0.175 0.000 2.403 24 F HA 0.282 4.811 4.527 0.003 0.000 0.320 24 F C 1.073 176.951 175.800 0.130 0.000 1.176 24 F CA -0.519 57.569 58.000 0.148 0.000 1.206 24 F CB 0.468 39.541 39.000 0.121 0.000 1.235 24 F HN -0.372 nan 8.300 nan 0.000 0.565 25 V N 0.429 120.512 119.914 0.283 0.000 2.709 25 V HA 0.193 4.315 4.120 0.004 0.000 0.308 25 V C -0.095 176.104 176.094 0.175 0.000 1.062 25 V CA -1.094 61.295 62.300 0.148 0.000 0.901 25 V CB 1.513 33.361 31.823 0.042 0.000 1.003 25 V HN 0.828 nan 8.190 nan 0.000 0.425 26 H N 2.940 122.149 119.070 0.232 0.000 2.895 26 H HA 0.428 4.986 4.556 0.004 0.000 0.371 26 H C 0.285 175.799 175.328 0.311 0.000 1.219 26 H CA 0.032 56.221 56.048 0.235 0.000 1.431 26 H CB 0.911 30.815 29.762 0.236 0.000 1.414 26 H HN 0.801 nan 8.280 nan 0.000 0.617 27 A N 3.220 126.299 122.820 0.431 0.000 2.548 27 A HA 0.133 4.456 4.320 0.004 0.000 0.247 27 A C 0.133 177.992 177.584 0.458 0.000 1.067 27 A CA 0.432 52.652 52.037 0.305 0.000 0.757 27 A CB -0.581 18.535 19.000 0.193 0.000 0.996 27 A HN 1.004 nan 8.150 nan 0.000 0.504 28 H N -0.006 119.161 119.070 0.162 0.000 2.981 28 H HA 0.681 5.239 4.556 0.004 0.000 0.327 28 H C -1.257 174.143 175.328 0.119 0.000 1.342 28 H CA -0.272 55.877 56.048 0.168 0.000 1.123 28 H CB 0.932 30.770 29.762 0.126 0.000 1.851 28 H HN 0.541 nan 8.280 nan 0.000 0.531 29 S N -0.219 115.607 115.700 0.210 0.000 2.509 29 S HA 0.171 4.643 4.470 0.004 0.000 0.297 29 S C 0.830 175.581 174.600 0.251 0.000 1.118 29 S CA -0.481 57.775 58.200 0.093 0.000 1.074 29 S CB 1.714 64.950 63.200 0.060 0.000 1.038 29 S HN 0.679 nan 8.310 nan 0.000 0.498 30 Q N 1.864 121.703 119.800 0.064 0.000 2.016 30 Q HA 0.020 4.362 4.340 0.004 0.000 0.200 30 Q C 0.168 176.284 176.000 0.193 0.000 0.978 30 Q CA 1.069 56.919 55.803 0.079 0.000 0.833 30 Q CB -0.051 28.545 28.738 -0.236 0.000 0.895 30 Q HN 0.570 nan 8.270 nan 0.000 0.427 31 V N 1.825 121.755 119.914 0.027 0.000 2.488 31 V HA 0.215 4.337 4.120 0.004 0.000 0.277 31 V C 0.054 176.027 176.094 -0.202 0.000 1.046 31 V CA -0.589 61.683 62.300 -0.046 0.000 0.986 31 V CB 0.797 32.579 31.823 -0.068 0.000 0.989 31 V HN 0.262 nan 8.190 nan 0.000 0.475 32 A N 4.777 127.286 122.820 -0.518 0.000 2.546 32 A HA 0.171 4.493 4.320 0.004 0.000 0.243 32 A C 0.411 177.808 177.584 -0.311 0.000 1.063 32 A CA -0.039 51.521 52.037 -0.795 0.000 0.757 32 A CB -0.153 18.416 19.000 -0.719 0.000 0.991 32 A HN 0.883 nan 8.150 nan 0.000 0.503 33 E N 1.799 121.870 120.200 -0.216 0.000 2.044 33 E HA 0.468 4.820 4.350 0.004 0.000 0.282 33 E C 0.766 177.316 176.600 -0.082 0.000 1.031 33 E CA 0.578 56.916 56.400 -0.105 0.000 0.824 33 E CB 0.656 30.323 29.700 -0.055 0.000 1.076 33 E HN 1.301 nan 8.360 nan 0.000 0.395 34 G N 2.421 111.177 108.800 -0.072 0.000 2.660 34 G HA2 -0.166 3.796 3.960 0.004 0.000 0.215 34 G HA3 -0.166 3.796 3.960 0.004 0.000 0.215 34 G C 0.314 175.183 174.900 -0.051 0.000 1.345 34 G CA -0.794 44.276 45.100 -0.051 0.000 0.877 34 G HN 0.695 nan 8.290 nan 0.000 0.549 35 G N -0.207 108.575 108.800 -0.030 0.000 2.563 35 G HA2 0.669 4.631 3.960 0.004 0.000 0.283 35 G HA3 0.669 4.631 3.960 0.004 0.000 0.283 35 G C -2.166 172.731 174.900 -0.004 0.000 1.309 35 G CA -0.248 44.841 45.100 -0.018 0.000 1.022 35 G HN 0.705 nan 8.290 nan 0.000 0.501 36 P HA 0.151 nan 4.420 nan 0.000 0.265 36 P C -0.501 176.836 177.300 0.061 0.000 1.187 36 P CA 0.538 63.668 63.100 0.051 0.000 0.766 36 P CB 0.481 32.234 31.700 0.088 0.000 0.820 37 K N 0.881 121.324 120.400 0.072 0.000 2.395 37 K HA 0.552 4.874 4.320 0.004 0.000 0.247 37 K C -1.130 175.514 176.600 0.074 0.000 0.973 37 K CA -1.165 55.147 56.287 0.041 0.000 0.828 37 K CB 1.881 34.385 32.500 0.007 0.000 1.272 37 K HN 0.001 nan 8.250 nan 0.000 0.439 38 V N 2.499 122.412 119.914 -0.001 0.000 2.334 38 V HA 0.121 4.243 4.120 0.004 0.000 0.267 38 V C -0.307 175.730 176.094 -0.094 0.000 1.040 38 V CA -0.765 61.517 62.300 -0.030 0.000 0.866 38 V CB 1.024 32.776 31.823 -0.118 0.000 1.019 38 V HN 0.432 nan 8.190 nan 0.000 0.468 39 V N 5.602 125.447 119.914 -0.115 0.000 2.408 39 V HA 0.276 4.398 4.120 0.004 0.000 0.267 39 V C 0.329 176.195 176.094 -0.380 0.000 1.047 39 V CA -0.511 61.636 62.300 -0.255 0.000 0.937 39 V CB 0.851 32.554 31.823 -0.200 0.000 0.999 39 V HN 0.887 nan 8.190 nan 0.000 0.472 40 E N 4.874 124.795 120.200 -0.466 0.000 2.156 40 E HA 0.605 4.957 4.350 0.004 0.000 0.279 40 E C -1.289 174.962 176.600 -0.583 0.000 0.965 40 E CA -0.245 55.934 56.400 -0.369 0.000 0.789 40 E CB 1.544 31.119 29.700 -0.208 0.000 1.098 40 E HN 0.543 nan 8.360 nan 0.000 0.397 41 F N 0.651 120.555 119.950 -0.076 0.000 2.563 41 F HA 0.429 4.958 4.527 0.003 0.000 0.316 41 F C 0.221 176.003 175.800 -0.030 0.000 1.076 41 F CA -0.768 57.194 58.000 -0.064 0.000 0.921 41 F CB 2.392 41.352 39.000 -0.067 0.000 1.209 41 F HN 0.182 nan 8.300 nan 0.000 0.462 42 T N 3.595 118.259 114.554 0.184 0.000 2.841 42 T HA 0.655 5.007 4.350 0.004 0.000 0.283 42 T C -0.596 174.180 174.700 0.127 0.000 1.000 42 T CA -0.670 61.504 62.100 0.124 0.000 0.977 42 T CB 1.311 70.225 68.868 0.077 0.000 0.979 42 T HN 0.413 nan 8.240 nan 0.000 0.446 43 M N 2.726 122.396 119.600 0.117 0.000 2.326 43 M HA 0.462 4.944 4.480 0.004 0.000 0.292 43 M C -1.142 175.238 176.300 0.133 0.000 1.081 43 M CA -0.957 54.420 55.300 0.130 0.000 0.919 43 M CB 2.517 35.199 32.600 0.137 0.000 1.634 43 M HN 0.261 nan 8.290 nan 0.000 0.451 44 V N 4.297 124.280 119.914 0.116 0.000 2.439 44 V HA 0.430 4.553 4.120 0.004 0.000 0.282 44 V C 0.026 176.165 176.094 0.074 0.000 1.039 44 V CA -0.610 61.742 62.300 0.088 0.000 0.913 44 V CB 1.534 33.396 31.823 0.064 0.000 0.983 44 V HN 0.691 nan 8.190 nan 0.000 0.460 45 I N 4.469 125.055 120.570 0.027 0.000 2.416 45 I HA 0.261 4.433 4.170 0.004 0.000 0.288 45 I C 0.410 176.474 176.117 -0.088 0.000 1.051 45 I CA 0.209 61.450 61.300 -0.098 0.000 1.375 45 I CB 0.521 38.370 38.000 -0.252 0.000 1.407 45 I HN 0.639 nan 8.210 nan 0.000 0.516 46 E N 6.152 126.289 120.200 -0.105 0.000 2.165 46 E HA 0.316 4.669 4.350 0.004 0.000 0.266 46 E C -1.060 175.481 176.600 -0.099 0.000 0.889 46 E CA -0.639 55.721 56.400 -0.067 0.000 0.756 46 E CB 1.561 31.244 29.700 -0.028 0.000 1.131 46 E HN 0.501 nan 8.360 nan 0.000 0.411 47 E N 3.776 123.943 120.200 -0.055 0.000 2.167 47 E HA 0.233 4.585 4.350 0.004 0.000 0.284 47 E C -0.614 175.983 176.600 -0.005 0.000 1.016 47 E CA -0.334 56.047 56.400 -0.032 0.000 0.817 47 E CB 0.849 30.566 29.700 0.028 0.000 1.080 47 E HN 0.344 nan 8.360 nan 0.000 0.397 48 K N 1.547 121.933 120.400 -0.024 0.000 2.587 48 K HA 0.391 4.713 4.320 0.004 0.000 0.276 48 K C -1.113 175.421 176.600 -0.110 0.000 0.956 48 K CA -1.085 55.177 56.287 -0.041 0.000 0.857 48 K CB 1.411 33.886 32.500 -0.042 0.000 1.431 48 K HN 0.048 nan 8.250 nan 0.000 0.420 49 K N 2.244 122.541 120.400 -0.171 0.000 2.322 49 K HA 0.348 4.670 4.320 0.004 0.000 0.283 49 K C -0.036 176.444 176.600 -0.199 0.000 1.042 49 K CA -0.421 55.691 56.287 -0.292 0.000 0.958 49 K CB 0.438 32.742 32.500 -0.328 0.000 0.984 49 K HN 0.600 nan 8.250 nan 0.000 0.473 50 I N -1.235 119.200 120.570 -0.226 0.000 2.785 50 I HA 0.455 4.627 4.170 0.004 0.000 0.302 50 I C -0.650 175.331 176.117 -0.226 0.000 1.069 50 I CA -1.343 59.845 61.300 -0.187 0.000 1.045 50 I CB 1.891 39.795 38.000 -0.159 0.000 1.236 50 I HN 0.083 nan 8.210 nan 0.000 0.429 51 V N 5.213 125.020 119.914 -0.179 0.000 2.439 51 V HA 0.293 4.415 4.120 0.004 0.000 0.282 51 V C 0.911 176.885 176.094 -0.200 0.000 1.039 51 V CA -0.323 61.864 62.300 -0.187 0.000 0.913 51 V CB 1.406 33.155 31.823 -0.123 0.000 0.983 51 V HN 0.835 nan 8.190 nan 0.000 0.460 52 I N 0.262 120.665 120.570 -0.278 0.000 4.139 52 I HA 0.446 4.619 4.170 0.004 0.000 0.335 52 I C 0.181 176.203 176.117 -0.158 0.000 1.327 52 I CA -0.069 61.069 61.300 -0.271 0.000 1.112 52 I CB 0.559 38.252 38.000 -0.511 0.000 1.058 52 I HN 0.668 nan 8.210 nan 0.000 0.396 53 D N -0.227 120.098 120.400 -0.124 0.000 2.752 53 D HA 0.105 4.747 4.640 0.004 0.000 0.313 53 D C -0.027 176.259 176.300 -0.023 0.000 1.225 53 D CA -0.246 53.738 54.000 -0.027 0.000 0.976 53 D CB 0.366 41.208 40.800 0.070 0.000 1.443 53 D HN 0.028 nan 8.370 nan 0.000 0.515 54 D N -1.030 119.372 120.400 0.003 0.000 2.363 54 D HA 0.115 4.757 4.640 0.004 0.000 0.226 54 D C 0.986 177.294 176.300 0.012 0.000 1.020 54 D CA 0.444 54.445 54.000 0.003 0.000 0.892 54 D CB -0.278 40.526 40.800 0.008 0.000 0.900 54 D HN 0.434 nan 8.370 nan 0.000 0.531 55 A N -0.349 122.486 122.820 0.025 0.000 2.465 55 A HA 0.606 4.928 4.320 0.004 0.000 0.255 55 A C 1.755 179.354 177.584 0.025 0.000 1.274 55 A CA 0.142 52.204 52.037 0.043 0.000 0.920 55 A CB -0.375 18.684 19.000 0.098 0.000 1.033 55 A HN 0.445 nan 8.150 nan 0.000 0.516 56 G N -0.329 108.464 108.800 -0.012 0.000 2.153 56 G HA2 -0.249 3.713 3.960 0.004 0.000 0.252 56 G HA3 -0.249 3.713 3.960 0.004 0.000 0.252 56 G C 0.346 175.209 174.900 -0.061 0.000 0.994 56 G CA 0.476 45.554 45.100 -0.035 0.000 0.698 56 G HN 0.623 nan 8.290 nan 0.000 0.521 57 T N 1.431 115.931 114.554 -0.090 0.000 2.867 57 T HA 0.374 4.726 4.350 0.004 0.000 0.297 57 T C 0.462 175.006 174.700 -0.260 0.000 0.989 57 T CA 0.540 62.529 62.100 -0.185 0.000 1.159 57 T CB 0.940 69.574 68.868 -0.390 0.000 0.928 57 T HN 0.480 nan 8.240 nan 0.000 0.538 58 E N 1.738 121.812 120.200 -0.211 0.000 2.214 58 E HA 0.554 4.906 4.350 0.004 0.000 0.274 58 E C -0.827 175.604 176.600 -0.281 0.000 0.977 58 E CA -0.834 55.425 56.400 -0.235 0.000 0.827 58 E CB 1.769 31.374 29.700 -0.159 0.000 1.130 58 E HN 0.246 nan 8.360 nan 0.000 0.394 59 V N 2.651 122.346 119.914 -0.365 0.000 2.588 59 V HA 0.097 4.219 4.120 0.004 0.000 0.304 59 V C -0.393 175.539 176.094 -0.269 0.000 1.042 59 V CA -0.814 61.277 62.300 -0.348 0.000 0.877 59 V CB 1.713 33.104 31.823 -0.719 0.000 0.996 59 V HN 0.702 nan 8.190 nan 0.000 0.425 60 H N 3.835 122.846 119.070 -0.099 0.000 3.205 60 H HA 0.315 4.873 4.556 0.004 0.000 0.262 60 H C 0.567 175.816 175.328 -0.132 0.000 1.333 60 H CA 0.216 56.218 56.048 -0.078 0.000 1.499 60 H CB 0.653 30.406 29.762 -0.015 0.000 1.609 60 H HN 0.784 nan 8.280 nan 0.000 0.498 61 A N 4.247 127.015 122.820 -0.088 0.000 2.407 61 A HA 0.334 4.656 4.320 0.004 0.000 0.248 61 A C 0.493 178.007 177.584 -0.118 0.000 1.082 61 A CA -0.205 51.783 52.037 -0.082 0.000 0.785 61 A CB 0.326 19.285 19.000 -0.070 0.000 1.020 61 A HN 0.713 nan 8.150 nan 0.000 0.489 62 M N 2.353 121.850 119.600 -0.171 0.000 2.018 62 M HA 0.474 4.956 4.480 0.004 0.000 0.311 62 M C -0.267 175.854 176.300 -0.299 0.000 0.928 62 M CA 0.038 55.172 55.300 -0.277 0.000 0.911 62 M CB 1.707 34.085 32.600 -0.370 0.000 1.447 62 M HN 0.716 nan 8.290 nan 0.000 0.407 63 A N 3.197 125.859 122.820 -0.263 0.000 2.310 63 A HA 0.754 5.076 4.320 0.004 0.000 0.304 63 A C -0.886 176.621 177.584 -0.128 0.000 1.231 63 A CA -0.535 51.415 52.037 -0.145 0.000 0.799 63 A CB 0.384 19.358 19.000 -0.044 0.000 1.162 63 A HN 0.663 nan 8.150 nan 0.000 0.486 64 F N 2.306 122.258 119.950 0.004 0.000 2.590 64 F HA 0.095 4.624 4.527 0.004 0.000 0.389 64 F C 1.445 177.280 175.800 0.059 0.000 1.049 64 F CA 1.349 59.375 58.000 0.043 0.000 1.199 64 F CB 0.055 39.147 39.000 0.153 0.000 1.058 64 F HN 0.834 nan 8.300 nan 0.000 0.556 65 N N 1.949 120.789 118.700 0.233 0.000 2.753 65 N HA -0.221 4.521 4.740 0.004 0.000 0.251 65 N C 0.994 176.571 175.510 0.112 0.000 1.097 65 N CA 1.429 54.576 53.050 0.161 0.000 0.786 65 N CB -1.115 37.480 38.487 0.180 0.000 1.137 65 N HN 1.120 nan 8.380 nan 0.000 0.566 66 G N -2.558 106.289 108.800 0.078 0.000 2.179 66 G HA2 -0.288 3.674 3.960 0.004 0.000 0.260 66 G HA3 -0.288 3.674 3.960 0.004 0.000 0.260 66 G C 0.109 175.040 174.900 0.052 0.000 0.977 66 G CA 1.373 46.501 45.100 0.045 0.000 0.641 66 G HN 1.365 nan 8.290 nan 0.000 0.533 67 T N -2.518 112.087 114.554 0.084 0.000 2.908 67 T HA 0.725 5.077 4.350 0.004 0.000 0.290 67 T C -0.622 174.127 174.700 0.081 0.000 1.034 67 T CA -0.500 61.648 62.100 0.080 0.000 1.010 67 T CB 2.995 71.922 68.868 0.100 0.000 1.068 67 T HN 0.849 nan 8.240 nan 0.000 0.481 68 V N 3.989 123.935 119.914 0.055 0.000 2.376 68 V HA 0.477 4.599 4.120 0.004 0.000 0.287 68 V C -2.127 173.959 176.094 -0.013 0.000 1.015 68 V CA -1.898 60.427 62.300 0.042 0.000 0.834 68 V CB 1.286 33.158 31.823 0.082 0.000 1.001 68 V HN 0.838 nan 8.190 nan 0.000 0.428 69 P HA 0.214 nan 4.420 nan 0.000 0.274 69 P C 0.435 177.801 177.300 0.109 0.000 1.256 69 P CA 0.043 63.139 63.100 -0.008 0.000 0.795 69 P CB 0.856 32.505 31.700 -0.086 0.000 1.038 70 G N 0.877 109.792 108.800 0.191 0.000 2.690 70 G HA2 0.224 4.186 3.960 0.004 0.000 0.239 70 G HA3 0.224 4.186 3.960 0.004 0.000 0.239 70 G C -2.248 172.842 174.900 0.317 0.000 1.233 70 G CA -0.737 44.552 45.100 0.315 0.000 0.847 70 G HN 0.426 nan 8.290 nan 0.000 0.588 71 P HA 0.127 nan 4.420 nan 0.000 0.274 71 P C -0.300 177.135 177.300 0.225 0.000 1.237 71 P CA -0.618 62.651 63.100 0.281 0.000 0.793 71 P CB 1.125 32.955 31.700 0.217 0.000 0.977 72 L N 2.722 124.023 121.223 0.130 0.000 2.361 72 L HA 0.215 4.557 4.340 0.004 0.000 0.278 72 L C 0.263 177.115 176.870 -0.030 0.000 1.113 72 L CA 0.382 55.154 54.840 -0.114 0.000 0.849 72 L CB -0.314 41.580 42.059 -0.274 0.000 1.155 72 L HN 0.292 nan 8.230 nan 0.000 0.452 73 M N 5.135 124.667 119.600 -0.113 0.000 2.238 73 M HA 0.443 4.926 4.480 0.004 0.000 0.350 73 M C -0.986 175.293 176.300 -0.035 0.000 1.138 73 M CA -0.629 54.513 55.300 -0.263 0.000 1.040 73 M CB 1.694 33.773 32.600 -0.868 0.000 1.639 73 M HN 0.270 nan 8.290 nan 0.000 0.451 74 V N 4.584 124.667 119.914 0.282 0.000 2.409 74 V HA 0.695 4.817 4.120 0.004 0.000 0.291 74 V C -0.221 175.996 176.094 0.205 0.000 1.020 74 V CA -0.709 61.615 62.300 0.040 0.000 0.848 74 V CB 1.563 33.144 31.823 -0.403 0.000 0.990 74 V HN 0.756 nan 8.190 nan 0.000 0.430 75 V N 1.949 121.886 119.914 0.039 0.000 3.156 75 V HA 0.748 4.870 4.120 0.004 0.000 0.311 75 V C -0.950 175.054 176.094 -0.151 0.000 1.208 75 V CA -0.846 61.480 62.300 0.042 0.000 1.063 75 V CB 2.277 34.133 31.823 0.056 0.000 1.098 75 V HN 0.822 nan 8.190 nan 0.000 0.452 76 H N -0.327 118.775 119.070 0.054 0.000 2.651 76 H HA 0.557 5.115 4.556 0.003 0.000 0.353 76 H C -0.196 175.140 175.328 0.014 0.000 1.178 76 H CA -0.304 55.772 56.048 0.047 0.000 1.224 76 H CB 1.244 31.030 29.762 0.040 0.000 1.702 76 H HN 0.899 nan 8.280 nan 0.000 0.550 77 Q N 1.174 121.068 119.800 0.156 0.000 2.286 77 Q HA -0.093 4.249 4.340 0.004 0.000 0.290 77 Q C -0.326 175.684 176.000 0.016 0.000 1.049 77 Q CA 0.546 56.393 55.803 0.072 0.000 0.923 77 Q CB 0.187 28.981 28.738 0.092 0.000 1.183 77 Q HN 0.734 nan 8.270 nan 0.000 0.383 78 D N 1.441 121.797 120.400 -0.073 0.000 2.946 78 D HA -0.178 4.464 4.640 0.004 0.000 0.202 78 D C -0.740 175.440 176.300 -0.200 0.000 1.068 78 D CA 1.192 55.099 54.000 -0.155 0.000 1.011 78 D CB -0.616 40.138 40.800 -0.077 0.000 1.105 78 D HN 0.606 nan 8.370 nan 0.000 0.425 79 D N -0.559 119.767 120.400 -0.124 0.000 2.363 79 D HA 0.193 4.835 4.640 0.004 0.000 0.240 79 D C 0.478 176.572 176.300 -0.344 0.000 1.236 79 D CA 0.362 54.305 54.000 -0.096 0.000 0.927 79 D CB 0.216 41.011 40.800 -0.008 0.000 1.150 79 D HN 0.070 nan 8.370 nan 0.000 0.458 80 Y N -0.120 120.070 120.300 -0.183 0.000 2.387 80 Y HA 0.399 4.951 4.550 0.003 0.000 0.336 80 Y C 0.255 175.923 175.900 -0.387 0.000 1.067 80 Y CA -0.827 57.088 58.100 -0.308 0.000 1.114 80 Y CB 1.202 39.530 38.460 -0.220 0.000 1.208 80 Y HN 0.116 nan 8.280 nan 0.000 0.458 81 L N 3.340 124.206 121.223 -0.595 0.000 2.272 81 L HA 0.479 4.821 4.340 0.004 0.000 0.289 81 L C -0.594 176.042 176.870 -0.390 0.000 1.032 81 L CA -0.381 54.146 54.840 -0.522 0.000 0.810 81 L CB 0.976 42.525 42.059 -0.850 0.000 1.205 81 L HN 0.747 nan 8.230 nan 0.000 0.422 82 E N 5.350 125.471 120.200 -0.131 0.000 2.207 82 E HA 0.271 4.624 4.350 0.004 0.000 0.250 82 E C -1.647 174.971 176.600 0.030 0.000 0.890 82 E CA -0.777 55.586 56.400 -0.063 0.000 0.749 82 E CB 1.433 31.089 29.700 -0.073 0.000 1.193 82 E HN 0.517 nan 8.360 nan 0.000 0.423 83 L N 4.069 125.337 121.223 0.074 0.000 2.272 83 L HA 0.437 4.779 4.340 0.004 0.000 0.289 83 L C -0.692 176.243 176.870 0.109 0.000 1.032 83 L CA 0.009 54.932 54.840 0.139 0.000 0.810 83 L CB 1.685 43.861 42.059 0.195 0.000 1.205 83 L HN 0.332 nan 8.230 nan 0.000 0.422 84 T N 6.583 121.195 114.554 0.096 0.000 2.729 84 T HA 0.440 4.792 4.350 0.004 0.000 0.296 84 T C -0.555 174.204 174.700 0.098 0.000 0.928 84 T CA -0.009 62.140 62.100 0.082 0.000 1.045 84 T CB 0.444 69.346 68.868 0.058 0.000 0.902 84 T HN 0.454 nan 8.240 nan 0.000 0.500 85 L N 5.758 127.044 121.223 0.105 0.000 2.333 85 L HA 0.659 5.001 4.340 0.004 0.000 0.280 85 L C -1.103 175.835 176.870 0.112 0.000 1.004 85 L CA -0.532 54.383 54.840 0.126 0.000 0.820 85 L CB 0.878 43.030 42.059 0.154 0.000 1.247 85 L HN 0.596 nan 8.230 nan 0.000 0.416 86 I N 4.502 125.137 120.570 0.108 0.000 2.406 86 I HA 0.397 4.569 4.170 0.004 0.000 0.290 86 I C -0.542 175.627 176.117 0.087 0.000 0.999 86 I CA -0.562 60.790 61.300 0.087 0.000 1.124 86 I CB 1.785 39.828 38.000 0.072 0.000 1.289 86 I HN 0.547 nan 8.210 nan 0.000 0.441 87 N N 8.166 126.919 118.700 0.089 0.000 2.706 87 N HA 0.427 5.169 4.740 0.004 0.000 0.240 87 N C -2.758 172.800 175.510 0.081 0.000 1.039 87 N CA -2.185 50.926 53.050 0.100 0.000 0.888 87 N CB 1.174 39.752 38.487 0.150 0.000 1.128 87 N HN 0.124 nan 8.380 nan 0.000 0.512 88 P HA 0.047 nan 4.420 nan 0.000 0.268 88 P C 0.456 177.788 177.300 0.054 0.000 1.208 88 P CA 0.055 63.186 63.100 0.052 0.000 0.777 88 P CB 0.527 32.253 31.700 0.043 0.000 0.875 89 E N -0.077 120.150 120.200 0.044 0.000 2.409 89 E HA -0.144 4.208 4.350 0.004 0.000 0.198 89 E C 0.904 177.528 176.600 0.040 0.000 1.024 89 E CA 1.264 57.688 56.400 0.041 0.000 0.861 89 E CB -0.876 28.844 29.700 0.033 0.000 0.788 89 E HN 0.472 nan 8.360 nan 0.000 0.521 90 T N -1.571 113.008 114.554 0.040 0.000 3.055 90 T HA -0.026 4.326 4.350 0.004 0.000 0.265 90 T C 0.845 175.574 174.700 0.048 0.000 1.111 90 T CA -0.013 62.111 62.100 0.039 0.000 1.118 90 T CB -0.236 68.652 68.868 0.034 0.000 0.909 90 T HN -0.041 nan 8.240 nan 0.000 0.501 91 N N 2.141 120.877 118.700 0.060 0.000 2.399 91 N HA 0.224 4.967 4.740 0.004 0.000 0.250 91 N C 1.454 177.007 175.510 0.071 0.000 1.272 91 N CA 0.654 53.752 53.050 0.080 0.000 0.928 91 N CB 1.402 39.963 38.487 0.123 0.000 1.158 91 N HN 0.516 nan 8.380 nan 0.000 0.463 92 T N -2.665 111.933 114.554 0.073 0.000 2.990 92 T HA 0.296 4.648 4.350 0.004 0.000 0.249 92 T C 0.755 175.471 174.700 0.027 0.000 1.039 92 T CA 0.108 62.238 62.100 0.049 0.000 1.036 92 T CB 0.035 68.933 68.868 0.050 0.000 0.994 92 T HN 0.223 nan 8.240 nan 0.000 0.489 93 L N 1.880 123.104 121.223 0.001 0.000 2.334 93 L HA 0.578 4.920 4.340 0.004 0.000 0.272 93 L C 0.332 177.033 176.870 -0.281 0.000 1.020 93 L CA -1.301 53.464 54.840 -0.124 0.000 0.812 93 L CB 1.673 43.622 42.059 -0.184 0.000 1.264 93 L HN 0.164 nan 8.230 nan 0.000 0.439 94 M N 2.636 122.106 119.600 -0.217 0.000 2.238 94 M HA 0.233 4.715 4.480 0.004 0.000 0.347 94 M C -0.879 175.173 176.300 -0.413 0.000 1.173 94 M CA 0.491 55.673 55.300 -0.197 0.000 1.147 94 M CB 0.142 32.690 32.600 -0.086 0.000 1.547 94 M HN 0.557 nan 8.290 nan 0.000 0.455 95 H N 2.796 121.891 119.070 0.042 0.000 2.907 95 H HA 0.602 5.160 4.556 0.004 0.000 0.361 95 H C -0.883 174.459 175.328 0.024 0.000 1.194 95 H CA -0.697 55.361 56.048 0.017 0.000 1.152 95 H CB 1.818 31.593 29.762 0.022 0.000 1.867 95 H HN 0.772 nan 8.280 nan 0.000 0.561 96 N N 0.216 119.024 118.700 0.181 0.000 3.439 96 N HA 0.389 5.131 4.740 0.004 0.000 0.313 96 N C -1.449 174.190 175.510 0.215 0.000 1.598 96 N CA -0.730 52.412 53.050 0.154 0.000 0.830 96 N CB 1.827 40.362 38.487 0.079 0.000 1.849 96 N HN 0.621 nan 8.380 nan 0.000 0.598 97 I N -0.597 120.047 120.570 0.124 0.000 2.607 97 I HA 0.376 4.548 4.170 0.004 0.000 0.290 97 I C -1.786 174.252 176.117 -0.131 0.000 1.129 97 I CA -0.555 60.753 61.300 0.013 0.000 1.042 97 I CB 1.718 39.621 38.000 -0.161 0.000 1.242 97 I HN 0.396 nan 8.210 nan 0.000 0.421 98 D N 7.671 127.908 120.400 -0.272 0.000 2.408 98 D HA 0.320 4.962 4.640 0.004 0.000 0.243 98 D C -1.172 174.882 176.300 -0.410 0.000 1.075 98 D CA 0.029 53.859 54.000 -0.284 0.000 0.832 98 D CB 1.679 42.297 40.800 -0.304 0.000 1.162 98 D HN 0.207 nan 8.370 nan 0.000 0.515 99 F N 1.333 121.128 119.950 -0.257 0.000 2.391 99 F HA 0.177 4.706 4.527 0.003 0.000 0.359 99 F C 1.984 177.672 175.800 -0.187 0.000 1.122 99 F CA -0.472 57.352 58.000 -0.293 0.000 1.120 99 F CB 0.867 39.466 39.000 -0.668 0.000 1.142 99 F HN 0.444 nan 8.300 nan 0.000 0.483 100 H N 1.975 121.048 119.070 0.005 0.000 2.489 100 H HA -0.150 4.409 4.556 0.004 0.000 0.293 100 H C 1.983 177.257 175.328 -0.089 0.000 1.066 100 H CA 0.623 56.697 56.048 0.044 0.000 1.305 100 H CB 0.412 30.302 29.762 0.212 0.000 1.386 100 H HN 0.777 nan 8.280 nan 0.000 0.551 101 A N 1.229 123.896 122.820 -0.255 0.000 2.015 101 A HA 0.147 4.469 4.320 0.004 0.000 0.219 101 A C 1.536 178.763 177.584 -0.594 0.000 1.163 101 A CA 0.721 52.183 52.037 -0.959 0.000 0.646 101 A CB -0.179 18.286 19.000 -0.892 0.000 0.806 101 A HN 0.347 nan 8.150 nan 0.000 0.448 102 A N -0.961 121.469 122.820 -0.649 0.000 2.257 102 A HA 0.601 4.923 4.320 0.004 0.000 0.289 102 A C 0.012 177.438 177.584 -0.264 0.000 1.095 102 A CA -0.016 51.626 52.037 -0.659 0.000 0.836 102 A CB 0.374 18.692 19.000 -1.136 0.000 1.111 102 A HN 0.200 nan 8.150 nan 0.000 0.497 103 T N 0.297 114.762 114.554 -0.148 0.000 2.847 103 T HA 0.674 5.026 4.350 0.004 0.000 0.291 103 T C -0.043 174.635 174.700 -0.036 0.000 0.998 103 T CA 0.487 62.547 62.100 -0.067 0.000 0.967 103 T CB 0.995 69.844 68.868 -0.032 0.000 0.954 103 T HN 2.228 nan 8.240 nan 0.000 0.441 104 G N 1.819 110.602 108.800 -0.029 0.000 2.515 104 G HA2 0.418 4.381 3.960 0.004 0.000 0.686 104 G HA3 0.418 4.381 3.960 0.004 0.000 0.686 104 G C 0.189 175.084 174.900 -0.007 0.000 1.274 104 G CA -0.223 44.873 45.100 -0.008 0.000 0.874 104 G HN 1.821 nan 8.290 nan 0.000 0.631 105 A N -0.497 122.326 122.820 0.005 0.000 2.704 105 A HA 0.079 4.401 4.320 0.004 0.000 0.299 105 A C 1.571 179.159 177.584 0.006 0.000 1.507 105 A CA 1.707 53.750 52.037 0.011 0.000 0.776 105 A CB -1.839 17.174 19.000 0.020 0.000 1.027 105 A HN 2.579 nan 8.150 nan 0.000 0.475 106 L N -4.265 116.959 121.223 0.002 0.000 4.232 106 L HA -0.280 4.063 4.340 0.004 0.000 0.415 106 L C 1.582 178.448 176.870 -0.008 0.000 1.168 106 L CA 0.886 55.728 54.840 0.004 0.000 0.966 106 L CB -1.810 40.259 42.059 0.017 0.000 2.052 106 L HN 2.405 nan 8.230 nan 0.000 0.887 107 G N -2.068 106.715 108.800 -0.028 0.000 2.157 107 G HA2 0.141 4.103 3.960 0.004 0.000 0.239 107 G HA3 0.141 4.103 3.960 0.004 0.000 0.239 107 G C 1.025 175.899 174.900 -0.043 0.000 0.982 107 G CA 0.444 45.509 45.100 -0.058 0.000 0.650 107 G HN 1.684 nan 8.290 nan 0.000 0.527 108 G N -1.539 107.258 108.800 -0.005 0.000 2.284 108 G HA2 0.150 4.112 3.960 0.004 0.000 0.201 108 G HA3 0.150 4.112 3.960 0.004 0.000 0.201 108 G C 1.937 176.865 174.900 0.046 0.000 0.998 108 G CA 1.101 46.230 45.100 0.048 0.000 0.651 108 G HN 1.809 nan 8.290 nan 0.000 0.489 109 G N 0.971 109.781 108.800 0.017 0.000 2.442 109 G HA2 0.171 4.133 3.960 0.004 0.000 0.219 109 G HA3 0.171 4.133 3.960 0.004 0.000 0.219 109 G C 1.808 176.727 174.900 0.030 0.000 1.141 109 G CA 1.935 47.047 45.100 0.021 0.000 0.763 109 G HN 1.492 nan 8.290 nan 0.000 0.554 110 G N 0.332 109.148 108.800 0.027 0.000 2.470 110 G HA2 -0.030 3.932 3.960 0.004 0.000 0.220 110 G HA3 -0.030 3.932 3.960 0.004 0.000 0.220 110 G C 1.504 176.424 174.900 0.033 0.000 1.121 110 G CA 0.546 45.662 45.100 0.027 0.000 0.766 110 G HN 0.460 nan 8.290 nan 0.000 0.553 111 L N 0.495 121.743 121.223 0.043 0.000 2.693 111 L HA 0.198 4.541 4.340 0.004 0.000 0.235 111 L C 1.632 178.538 176.870 0.060 0.000 1.127 111 L CA 0.855 55.725 54.840 0.049 0.000 0.914 111 L CB 0.532 42.624 42.059 0.056 0.000 1.193 111 L HN 0.258 nan 8.230 nan 0.000 0.502 112 T N -4.970 109.623 114.554 0.065 0.000 3.288 112 T HA 0.204 4.556 4.350 0.004 0.000 0.293 112 T C 0.305 175.052 174.700 0.079 0.000 1.008 112 T CA -0.418 61.731 62.100 0.082 0.000 0.929 112 T CB -0.029 68.902 68.868 0.105 0.000 1.152 112 T HN 0.061 nan 8.240 nan 0.000 0.517 113 E N 2.747 122.981 120.200 0.057 0.000 2.081 113 E HA 0.296 4.648 4.350 0.004 0.000 0.270 113 E C 0.002 176.632 176.600 0.051 0.000 1.180 113 E CA -0.214 56.214 56.400 0.046 0.000 0.926 113 E CB 0.196 29.911 29.700 0.025 0.000 1.035 113 E HN 0.712 nan 8.360 nan 0.000 0.418 114 I N 0.657 121.268 120.570 0.069 0.000 2.389 114 I HA 0.368 4.540 4.170 0.004 0.000 0.288 114 I C -0.315 175.840 176.117 0.063 0.000 0.999 114 I CA -1.015 60.328 61.300 0.072 0.000 1.129 114 I CB 1.233 39.289 38.000 0.094 0.000 1.288 114 I HN 0.139 nan 8.210 nan 0.000 0.444 115 N N 6.387 125.113 118.700 0.043 0.000 2.399 115 N HA 0.282 5.024 4.740 0.004 0.000 0.250 115 N C -2.568 172.975 175.510 0.055 0.000 1.272 115 N CA -0.969 52.101 53.050 0.034 0.000 0.928 115 N CB 0.133 38.634 38.487 0.023 0.000 1.158 115 N HN 0.462 nan 8.380 nan 0.000 0.463 116 P HA 0.007 nan 4.420 nan 0.000 0.262 116 P C 0.568 177.898 177.300 0.049 0.000 1.182 116 P CA 1.029 64.165 63.100 0.061 0.000 0.761 116 P CB 0.340 32.071 31.700 0.052 0.000 0.795 117 G N 1.570 110.401 108.800 0.051 0.000 2.157 117 G HA2 -0.215 3.747 3.960 0.004 0.000 0.248 117 G HA3 -0.215 3.747 3.960 0.004 0.000 0.248 117 G C -0.082 174.844 174.900 0.042 0.000 0.979 117 G CA -0.306 44.820 45.100 0.042 0.000 0.650 117 G HN 0.546 nan 8.290 nan 0.000 0.529 118 E N 0.031 120.261 120.200 0.051 0.000 2.244 118 E HA 0.589 4.941 4.350 0.004 0.000 0.266 118 E C 0.144 176.780 176.600 0.060 0.000 0.914 118 E CA -0.808 55.623 56.400 0.051 0.000 0.794 118 E CB 1.496 31.225 29.700 0.049 0.000 1.210 118 E HN 0.500 nan 8.360 nan 0.000 0.414 119 K N -0.011 120.422 120.400 0.056 0.000 2.395 119 K HA 0.733 5.055 4.320 0.004 0.000 0.245 119 K C -0.800 175.837 176.600 0.061 0.000 1.017 119 K CA -0.691 55.634 56.287 0.063 0.000 0.852 119 K CB 2.359 34.892 32.500 0.055 0.000 1.311 119 K HN 0.380 nan 8.250 nan 0.000 0.452 120 T N 0.207 114.803 114.554 0.069 0.000 2.853 120 T HA 0.533 4.885 4.350 0.004 0.000 0.311 120 T C -1.762 172.980 174.700 0.071 0.000 1.307 120 T CA -0.834 61.307 62.100 0.067 0.000 1.019 120 T CB 0.983 69.897 68.868 0.077 0.000 1.264 120 T HN 0.583 nan 8.240 nan 0.000 0.497 121 I N 3.564 124.171 120.570 0.063 0.000 2.468 121 I HA 0.509 4.681 4.170 0.004 0.000 0.285 121 I C -1.207 174.951 176.117 0.069 0.000 1.039 121 I CA -0.913 60.424 61.300 0.061 0.000 1.074 121 I CB 1.868 39.890 38.000 0.036 0.000 1.228 121 I HN 0.400 nan 8.210 nan 0.000 0.436 122 L N 7.264 128.544 121.223 0.095 0.000 2.329 122 L HA 0.609 4.951 4.340 0.004 0.000 0.279 122 L C -0.545 176.382 176.870 0.095 0.000 1.014 122 L CA -0.166 54.743 54.840 0.116 0.000 0.814 122 L CB 1.521 43.690 42.059 0.183 0.000 1.257 122 L HN 0.587 nan 8.230 nan 0.000 0.424 123 R N 4.509 125.061 120.500 0.087 0.000 2.599 123 R HA 0.673 5.015 4.340 0.004 0.000 0.295 123 R C -1.758 174.632 176.300 0.149 0.000 0.963 123 R CA -0.574 55.554 56.100 0.046 0.000 0.883 123 R CB 1.276 31.581 30.300 0.010 0.000 1.171 123 R HN 0.673 nan 8.270 nan 0.000 0.450 124 F N 0.552 120.476 119.950 -0.042 0.000 2.613 124 F HA 0.504 5.033 4.527 0.004 0.000 0.310 124 F C -1.248 174.501 175.800 -0.085 0.000 1.085 124 F CA -1.255 56.710 58.000 -0.058 0.000 0.945 124 F CB 1.305 40.205 39.000 -0.167 0.000 1.298 124 F HN 0.286 nan 8.300 nan 0.000 0.455 125 K N 2.183 122.554 120.400 -0.048 0.000 2.258 125 K HA 0.676 4.998 4.320 0.004 0.000 0.284 125 K C -0.436 176.030 176.600 -0.222 0.000 1.051 125 K CA -0.540 55.463 56.287 -0.473 0.000 0.923 125 K CB 1.204 33.412 32.500 -0.487 0.000 1.046 125 K HN 0.927 nan 8.250 nan 0.000 0.474 126 A N 3.974 126.583 122.820 -0.351 0.000 2.922 126 A HA 0.078 4.401 4.320 0.004 0.000 0.298 126 A C 1.016 178.530 177.584 -0.117 0.000 1.588 126 A CA -0.344 51.601 52.037 -0.154 0.000 1.288 126 A CB -0.593 18.296 19.000 -0.186 0.000 1.130 126 A HN 0.934 nan 8.150 nan 0.000 0.557 127 T N -1.124 113.381 114.554 -0.082 0.000 3.055 127 T HA 0.091 4.443 4.350 0.004 0.000 0.265 127 T C 0.625 175.331 174.700 0.010 0.000 1.111 127 T CA 0.865 62.934 62.100 -0.052 0.000 1.118 127 T CB -0.186 68.660 68.868 -0.038 0.000 0.909 127 T HN 0.539 nan 8.240 nan 0.000 0.501 128 K N 2.201 122.627 120.400 0.044 0.000 2.378 128 K HA 0.460 4.783 4.320 0.004 0.000 0.252 128 K C -3.146 173.615 176.600 0.267 0.000 0.931 128 K CA -2.512 53.866 56.287 0.152 0.000 0.794 128 K CB 2.352 34.976 32.500 0.207 0.000 1.181 128 K HN 0.012 nan 8.250 nan 0.000 0.425 129 P HA 0.257 nan 4.420 nan 0.000 0.280 129 P C -0.246 177.080 177.300 0.044 0.000 1.244 129 P CA 0.086 63.343 63.100 0.262 0.000 0.784 129 P CB 1.402 33.278 31.700 0.294 0.000 0.913 130 G N 1.171 109.870 108.800 -0.168 0.000 2.341 130 G HA2 0.339 4.302 3.960 0.004 0.000 0.293 130 G HA3 0.339 4.302 3.960 0.004 0.000 0.293 130 G C -1.183 173.297 174.900 -0.699 0.000 1.298 130 G CA -0.389 44.024 45.100 -1.145 0.000 0.868 130 G HN 0.489 nan 8.290 nan 0.000 0.540 131 V N -1.987 117.415 119.914 -0.854 0.000 2.481 131 V HA 0.919 5.041 4.120 0.004 0.000 0.286 131 V C -0.638 175.179 176.094 -0.461 0.000 1.042 131 V CA -0.932 61.145 62.300 -0.371 0.000 0.928 131 V CB 0.801 32.485 31.823 -0.231 0.000 0.986 131 V HN 0.735 nan 8.190 nan 0.000 0.462 132 F N 1.885 121.796 119.950 -0.065 0.000 2.569 132 F HA 0.626 5.155 4.527 0.003 0.000 0.312 132 F C 0.110 175.900 175.800 -0.017 0.000 1.109 132 F CA -1.073 56.935 58.000 0.013 0.000 0.919 132 F CB 2.228 41.275 39.000 0.079 0.000 1.211 132 F HN 0.415 nan 8.300 nan 0.000 0.446 133 V N 2.943 122.933 119.914 0.126 0.000 2.740 133 V HA 0.021 4.143 4.120 0.004 0.000 0.303 133 V C -0.623 175.351 176.094 -0.201 0.000 1.054 133 V CA -0.011 62.210 62.300 -0.131 0.000 1.106 133 V CB 0.278 31.963 31.823 -0.230 0.000 0.957 133 V HN 0.638 nan 8.190 nan 0.000 0.486 134 Y N 2.959 123.098 120.300 -0.268 0.000 2.485 134 Y HA 0.873 5.425 4.550 0.003 0.000 0.345 134 Y C -0.497 175.234 175.900 -0.282 0.000 0.998 134 Y CA -1.452 56.358 58.100 -0.484 0.000 1.059 134 Y CB 1.462 39.420 38.460 -0.837 0.000 1.234 134 Y HN 0.856 nan 8.280 nan 0.000 0.461 135 H N -0.021 119.008 119.070 -0.068 0.000 3.042 135 H HA 0.487 5.045 4.556 0.003 0.000 0.346 135 H C -1.449 174.024 175.328 0.243 0.000 1.294 135 H CA -1.525 54.604 56.048 0.135 0.000 1.141 135 H CB 0.729 30.506 29.762 0.026 0.000 1.872 135 H HN 1.137 nan 8.280 nan 0.000 0.541 136 C N 2.003 121.611 119.300 0.513 0.000 2.652 136 C HA 0.762 5.224 4.460 0.004 0.000 0.412 136 C C 0.646 175.823 174.990 0.312 0.000 1.294 136 C CA 0.702 59.924 59.018 0.339 0.000 2.127 136 C CB -1.096 26.782 27.740 0.230 0.000 2.691 136 C HN 1.017 nan 8.230 nan 0.000 0.615 137 A N 6.561 129.470 122.820 0.149 0.000 3.124 137 A HA 0.535 4.857 4.320 0.004 0.000 0.295 137 A C -2.961 174.631 177.584 0.014 0.000 1.199 137 A CA -0.698 51.421 52.037 0.136 0.000 0.845 137 A CB 0.301 19.426 19.000 0.208 0.000 1.381 137 A HN 0.706 nan 8.150 nan 0.000 0.537 138 P HA 0.368 nan 4.420 nan 0.000 0.276 138 P C -2.676 174.605 177.300 -0.032 0.000 1.235 138 P CA -1.081 61.946 63.100 -0.121 0.000 0.772 138 P CB 0.192 31.714 31.700 -0.297 0.000 0.871 139 P HA -0.019 nan 4.420 nan 0.000 0.261 139 P C 1.124 178.441 177.300 0.028 0.000 1.173 139 P CA 1.563 64.675 63.100 0.020 0.000 0.760 139 P CB -0.028 31.680 31.700 0.013 0.000 0.783 140 G N 2.871 111.700 108.800 0.049 0.000 2.179 140 G HA2 -0.311 3.652 3.960 0.004 0.000 0.260 140 G HA3 -0.311 3.652 3.960 0.004 0.000 0.260 140 G C 0.439 175.410 174.900 0.118 0.000 0.977 140 G CA 0.318 45.455 45.100 0.062 0.000 0.641 140 G HN 0.534 nan 8.290 nan 0.000 0.533 141 M N 0.374 120.064 119.600 0.150 0.000 3.262 141 M HA 0.265 4.747 4.480 0.004 0.000 0.450 141 M C 1.615 178.100 176.300 0.307 0.000 1.524 141 M CA -0.223 55.266 55.300 0.315 0.000 0.770 141 M CB 1.164 34.020 32.600 0.427 0.000 1.459 141 M HN 0.016 nan 8.290 nan 0.000 0.517 142 V N 1.786 121.818 119.914 0.196 0.000 2.223 142 V HA -0.129 3.993 4.120 0.004 0.000 0.244 142 V C -0.495 175.715 176.094 0.194 0.000 1.045 142 V CA 2.000 64.404 62.300 0.173 0.000 1.000 142 V CB -1.539 30.370 31.823 0.144 0.000 0.635 142 V HN 0.342 nan 8.190 nan 0.000 0.445 143 P HA -0.187 nan 4.420 nan 0.000 0.220 143 P C 1.418 178.831 177.300 0.189 0.000 1.148 143 P CA 1.523 64.686 63.100 0.105 0.000 0.803 143 P CB -0.161 31.560 31.700 0.035 0.000 0.782 144 W N 1.403 122.751 121.300 0.081 0.000 2.355 144 W HA -0.162 4.500 4.660 0.004 0.000 0.309 144 W C 2.449 179.054 176.519 0.142 0.000 1.206 144 W CA 1.601 58.995 57.345 0.082 0.000 1.284 144 W CB -1.299 28.245 29.460 0.140 0.000 1.145 144 W HN 0.085 nan 8.180 nan 0.000 0.502 145 H N -1.255 117.803 119.070 -0.021 0.000 2.357 145 H HA -0.140 4.418 4.556 0.004 0.000 0.301 145 H C 2.187 177.460 175.328 -0.092 0.000 1.082 145 H CA 1.979 57.925 56.048 -0.169 0.000 1.342 145 H CB -0.445 29.303 29.762 -0.023 0.000 1.389 145 H HN 0.022 nan 8.280 nan 0.000 0.511 146 V N 1.230 121.209 119.914 0.108 0.000 2.307 146 V HA -0.188 3.935 4.120 0.004 0.000 0.245 146 V C 2.698 178.790 176.094 -0.002 0.000 1.045 146 V CA 1.672 63.992 62.300 0.032 0.000 1.024 146 V CB -0.433 31.352 31.823 -0.064 0.000 0.651 146 V HN 0.389 nan 8.190 nan 0.000 0.449 147 V N -2.748 117.188 119.914 0.037 0.000 3.573 147 V HA 0.095 4.217 4.120 0.004 0.000 0.270 147 V C 1.623 177.813 176.094 0.160 0.000 1.221 147 V CA 1.391 63.749 62.300 0.097 0.000 1.163 147 V CB -0.146 31.820 31.823 0.237 0.000 0.847 147 V HN 0.418 nan 8.190 nan 0.000 0.468 148 S N 0.929 116.648 115.700 0.032 0.000 2.605 148 S HA 0.462 4.934 4.470 0.004 0.000 0.217 148 S C 1.571 176.225 174.600 0.090 0.000 0.958 148 S CA 0.662 58.880 58.200 0.029 0.000 0.919 148 S CB 0.165 63.167 63.200 -0.330 0.000 0.780 148 S HN 1.354 nan 8.310 nan 0.000 0.507 149 G N 1.621 110.450 108.800 0.049 0.000 2.141 149 G HA2 -0.260 3.702 3.960 0.004 0.000 0.231 149 G HA3 -0.260 3.702 3.960 0.004 0.000 0.231 149 G C 0.175 175.069 174.900 -0.010 0.000 0.984 149 G CA 0.059 45.167 45.100 0.013 0.000 0.660 149 G HN 0.494 nan 8.290 nan 0.000 0.525 150 M N 1.567 121.144 119.600 -0.038 0.000 3.586 150 M HA 0.411 4.894 4.480 0.004 0.000 0.225 150 M C 0.286 176.719 176.300 0.221 0.000 1.428 150 M CA 0.076 55.334 55.300 -0.069 0.000 1.613 150 M CB -0.603 31.862 32.600 -0.226 0.000 1.063 150 M HN 0.569 nan 8.290 nan 0.000 0.593 151 N N -0.089 118.756 118.700 0.241 0.000 2.710 151 N HA 0.866 5.609 4.740 0.004 0.000 0.257 151 N C -0.819 174.600 175.510 -0.151 0.000 1.327 151 N CA -0.883 52.237 53.050 0.118 0.000 0.861 151 N CB 1.451 39.951 38.487 0.021 0.000 1.532 151 N HN 0.174 nan 8.380 nan 0.000 0.499 152 G N -0.743 107.583 108.800 -0.791 0.000 2.871 152 G HA2 0.895 4.857 3.960 0.004 0.000 0.282 152 G HA3 0.895 4.857 3.960 0.004 0.000 0.282 152 G C -1.735 172.600 174.900 -0.941 0.000 1.212 152 G CA -0.352 44.215 45.100 -0.889 0.000 0.812 152 G HN 1.038 nan 8.290 nan 0.000 0.547 153 A N -0.961 121.388 122.820 -0.784 0.000 2.609 153 A HA 0.800 5.122 4.320 0.004 0.000 0.291 153 A C -0.992 176.550 177.584 -0.071 0.000 1.096 153 A CA -0.232 51.573 52.037 -0.387 0.000 0.684 153 A CB 1.255 19.987 19.000 -0.446 0.000 1.282 153 A HN 1.838 nan 8.150 nan 0.000 0.412 154 I N -1.583 119.047 120.570 0.099 0.000 2.957 154 I HA 0.872 5.044 4.170 0.004 0.000 0.310 154 I C -0.674 175.474 176.117 0.051 0.000 1.063 154 I CA -1.170 60.187 61.300 0.095 0.000 1.033 154 I CB 2.205 40.340 38.000 0.225 0.000 1.230 154 I HN 0.784 nan 8.210 nan 0.000 0.447 155 M N 4.662 124.264 119.600 0.003 0.000 2.253 155 M HA 0.555 5.037 4.480 0.004 0.000 0.314 155 M C -1.906 174.432 176.300 0.064 0.000 1.019 155 M CA -0.683 54.634 55.300 0.028 0.000 0.932 155 M CB 1.868 34.436 32.600 -0.053 0.000 1.606 155 M HN 0.536 nan 8.290 nan 0.000 0.430 156 V N 6.770 126.786 119.914 0.169 0.000 2.277 156 V HA 0.332 4.455 4.120 0.004 0.000 0.269 156 V C -0.054 176.162 176.094 0.203 0.000 1.036 156 V CA -0.584 61.802 62.300 0.143 0.000 0.821 156 V CB 0.718 32.661 31.823 0.201 0.000 1.052 156 V HN 0.830 nan 8.190 nan 0.000 0.462 157 L N 7.024 128.259 121.223 0.019 0.000 2.439 157 L HA 0.316 4.659 4.340 0.004 0.000 0.269 157 L C -2.019 174.932 176.870 0.136 0.000 1.179 157 L CA -1.523 53.330 54.840 0.022 0.000 0.828 157 L CB 0.849 42.779 42.059 -0.216 0.000 1.106 157 L HN 0.358 nan 8.230 nan 0.000 0.467 158 P HA 0.042 nan 4.420 nan 0.000 0.267 158 P C 0.061 177.491 177.300 0.217 0.000 1.200 158 P CA -0.082 63.109 63.100 0.152 0.000 0.772 158 P CB 0.453 32.210 31.700 0.095 0.000 0.855 159 R N 1.567 122.166 120.500 0.165 0.000 2.159 159 R HA -0.130 4.212 4.340 0.004 0.000 0.237 159 R C 0.712 177.036 176.300 0.041 0.000 1.131 159 R CA 1.166 57.322 56.100 0.092 0.000 0.982 159 R CB -0.182 30.133 30.300 0.024 0.000 0.868 159 R HN 0.531 nan 8.270 nan 0.000 0.453 160 E N 0.247 120.498 120.200 0.085 0.000 2.394 160 E HA 0.166 4.518 4.350 0.004 0.000 0.191 160 E C 0.769 177.426 176.600 0.095 0.000 1.044 160 E CA 0.239 56.701 56.400 0.103 0.000 0.939 160 E CB 0.237 30.031 29.700 0.158 0.000 1.089 160 E HN 0.412 nan 8.360 nan 0.000 0.456 161 G N 0.895 109.721 108.800 0.044 0.000 2.752 161 G HA2 -0.294 3.668 3.960 0.004 0.000 0.234 161 G HA3 -0.294 3.668 3.960 0.004 0.000 0.234 161 G C -0.197 174.570 174.900 -0.220 0.000 1.367 161 G CA -0.437 44.606 45.100 -0.095 0.000 0.879 161 G HN 0.215 nan 8.290 nan 0.000 0.563 162 L N 0.288 121.280 121.223 -0.386 0.000 2.418 162 L HA 0.676 5.018 4.340 0.004 0.000 0.265 162 L C 0.621 177.162 176.870 -0.548 0.000 1.143 162 L CA -0.502 54.065 54.840 -0.456 0.000 0.809 162 L CB 1.090 42.854 42.059 -0.491 0.000 1.124 162 L HN 0.707 nan 8.230 nan 0.000 0.456 163 H N -1.477 117.517 119.070 -0.128 0.000 2.980 163 H HA 0.283 4.841 4.556 0.004 0.000 0.367 163 H C -0.956 174.331 175.328 -0.068 0.000 1.206 163 H CA -0.958 55.025 56.048 -0.108 0.000 1.126 163 H CB 1.402 31.127 29.762 -0.062 0.000 1.838 163 H HN 0.633 nan 8.280 nan 0.000 0.552 164 D N -0.011 120.336 120.400 -0.089 0.000 2.447 164 D HA 0.110 4.753 4.640 0.004 0.000 0.265 164 D C 1.620 177.937 176.300 0.029 0.000 1.250 164 D CA -0.205 53.707 54.000 -0.146 0.000 1.046 164 D CB 0.038 40.688 40.800 -0.250 0.000 1.095 164 D HN 0.654 nan 8.370 nan 0.000 0.555 165 G N -1.081 107.741 108.800 0.037 0.000 2.498 165 G HA2 -0.252 3.710 3.960 0.004 0.000 0.219 165 G HA3 -0.252 3.710 3.960 0.004 0.000 0.219 165 G C 1.100 176.020 174.900 0.033 0.000 1.119 165 G CA 0.478 45.605 45.100 0.045 0.000 0.766 165 G HN 0.471 nan 8.290 nan 0.000 0.552 166 K N -0.496 119.920 120.400 0.027 0.000 2.372 166 K HA 0.349 4.671 4.320 0.004 0.000 0.200 166 K C 1.509 178.115 176.600 0.010 0.000 1.022 166 K CA 0.390 56.686 56.287 0.015 0.000 1.125 166 K CB 0.597 33.106 32.500 0.015 0.000 0.855 166 K HN 0.209 nan 8.250 nan 0.000 0.524 167 G N 2.018 110.831 108.800 0.022 0.000 2.162 167 G HA2 -0.316 3.646 3.960 0.004 0.000 0.260 167 G HA3 -0.316 3.646 3.960 0.004 0.000 0.260 167 G C -0.348 174.621 174.900 0.116 0.000 0.976 167 G CA 0.054 45.158 45.100 0.007 0.000 0.655 167 G HN 0.258 nan 8.290 nan 0.000 0.533 168 K N 0.665 121.109 120.400 0.074 0.000 2.350 168 K HA 0.575 4.897 4.320 0.004 0.000 0.279 168 K C 0.747 177.347 176.600 0.000 0.000 1.027 168 K CA 0.151 56.464 56.287 0.043 0.000 0.969 168 K CB 1.225 33.710 32.500 -0.025 0.000 0.954 168 K HN 0.585 nan 8.250 nan 0.000 0.474 169 A N 4.009 126.787 122.820 -0.069 0.000 2.477 169 A HA 0.212 4.535 4.320 0.004 0.000 0.246 169 A C -0.125 177.240 177.584 -0.365 0.000 1.078 169 A CA -0.248 51.571 52.037 -0.363 0.000 0.770 169 A CB -0.085 18.738 19.000 -0.294 0.000 1.011 169 A HN 0.670 nan 8.150 nan 0.000 0.494 170 L N 2.887 123.819 121.223 -0.485 0.000 2.316 170 L HA 0.400 4.742 4.340 0.004 0.000 0.280 170 L C -0.307 176.411 176.870 -0.253 0.000 1.006 170 L CA -0.170 54.339 54.840 -0.553 0.000 0.836 170 L CB 1.921 43.373 42.059 -1.011 0.000 1.221 170 L HN 0.693 nan 8.230 nan 0.000 0.418 171 T N 1.917 116.461 114.554 -0.017 0.000 2.791 171 T HA 0.421 4.773 4.350 0.004 0.000 0.288 171 T C -0.527 174.307 174.700 0.223 0.000 0.999 171 T CA -0.478 61.612 62.100 -0.016 0.000 0.952 171 T CB 0.474 69.281 68.868 -0.101 0.000 0.938 171 T HN 0.287 nan 8.240 nan 0.000 0.444 172 Y N 0.790 121.240 120.300 0.250 0.000 2.301 172 Y HA 0.502 5.055 4.550 0.003 0.000 0.328 172 Y C 0.765 176.661 175.900 -0.007 0.000 1.242 172 Y CA -1.098 57.038 58.100 0.061 0.000 1.323 172 Y CB 0.535 38.976 38.460 -0.032 0.000 1.266 172 Y HN 0.405 nan 8.280 nan 0.000 0.527 173 D N 0.643 121.129 120.400 0.144 0.000 2.240 173 D HA 0.003 4.645 4.640 0.004 0.000 0.206 173 D C 0.057 176.423 176.300 0.111 0.000 0.963 173 D CA 1.022 55.069 54.000 0.078 0.000 0.863 173 D CB 0.322 41.147 40.800 0.042 0.000 0.973 173 D HN 0.738 nan 8.370 nan 0.000 0.501 174 K N -0.246 120.233 120.400 0.132 0.000 2.533 174 K HA 0.588 4.910 4.320 0.004 0.000 0.272 174 K C -1.429 175.090 176.600 -0.134 0.000 0.985 174 K CA -0.830 55.465 56.287 0.014 0.000 0.876 174 K CB 2.470 34.896 32.500 -0.123 0.000 1.452 174 K HN -0.091 nan 8.250 nan 0.000 0.439 175 I N 1.293 121.685 120.570 -0.297 0.000 2.619 175 I HA 0.470 4.643 4.170 0.004 0.000 0.292 175 I C -1.882 173.975 176.117 -0.433 0.000 1.100 175 I CA -0.871 60.188 61.300 -0.402 0.000 1.043 175 I CB 1.600 39.340 38.000 -0.433 0.000 1.239 175 I HN 0.689 nan 8.210 nan 0.000 0.420 176 Y N 6.070 126.326 120.300 -0.074 0.000 2.524 176 Y HA 0.450 5.002 4.550 0.003 0.000 0.344 176 Y C -1.068 174.812 175.900 -0.034 0.000 1.012 176 Y CA -0.559 57.478 58.100 -0.104 0.000 1.068 176 Y CB 1.753 40.109 38.460 -0.174 0.000 1.249 176 Y HN 0.420 nan 8.280 nan 0.000 0.468 177 Y N 2.049 122.341 120.300 -0.015 0.000 2.338 177 Y HA 0.652 5.204 4.550 0.003 0.000 0.328 177 Y C -1.557 174.241 175.900 -0.170 0.000 0.965 177 Y CA -1.926 56.124 58.100 -0.083 0.000 1.208 177 Y CB 0.786 39.206 38.460 -0.065 0.000 1.132 177 Y HN 0.338 nan 8.280 nan 0.000 0.469 178 V N 6.542 126.198 119.914 -0.431 0.000 2.318 178 V HA 0.520 4.642 4.120 0.004 0.000 0.271 178 V C 0.611 176.168 176.094 -0.894 0.000 1.030 178 V CA -0.392 61.463 62.300 -0.741 0.000 0.844 178 V CB 0.950 32.289 31.823 -0.807 0.000 1.015 178 V HN 0.992 nan 8.190 nan 0.000 0.460 179 G N 3.576 111.806 108.800 -0.951 0.000 2.320 179 G HA2 0.493 4.455 3.960 0.004 0.000 0.300 179 G HA3 0.493 4.455 3.960 0.004 0.000 0.300 179 G C -0.441 174.303 174.900 -0.259 0.000 1.126 179 G CA -0.297 44.459 45.100 -0.573 0.000 0.896 179 G HN 0.708 nan 8.290 nan 0.000 0.436 180 E N 1.426 121.562 120.200 -0.106 0.000 2.175 180 E HA 0.392 4.744 4.350 0.004 0.000 0.278 180 E C -0.758 175.807 176.600 -0.059 0.000 0.969 180 E CA -0.678 55.779 56.400 0.096 0.000 0.796 180 E CB 1.199 31.112 29.700 0.355 0.000 1.104 180 E HN 0.350 nan 8.360 nan 0.000 0.395 181 Q N 3.732 123.425 119.800 -0.178 0.000 2.325 181 Q HA 0.184 4.526 4.340 0.004 0.000 0.270 181 Q C -1.697 174.017 176.000 -0.476 0.000 1.020 181 Q CA -0.841 54.718 55.803 -0.406 0.000 0.785 181 Q CB 1.234 29.558 28.738 -0.689 0.000 1.259 181 Q HN 0.532 nan 8.270 nan 0.000 0.452 182 D N 3.489 123.671 120.400 -0.362 0.000 2.317 182 D HA 0.217 4.859 4.640 0.004 0.000 0.252 182 D C -0.769 175.273 176.300 -0.431 0.000 1.174 182 D CA -0.036 53.761 54.000 -0.338 0.000 0.866 182 D CB 0.269 40.982 40.800 -0.145 0.000 1.127 182 D HN 0.206 nan 8.370 nan 0.000 0.467 183 F N 1.137 120.914 119.950 -0.288 0.000 2.507 183 F HA 0.372 4.901 4.527 0.003 0.000 0.327 183 F C -0.312 175.219 175.800 -0.449 0.000 1.068 183 F CA -1.076 56.801 58.000 -0.205 0.000 0.965 183 F CB 1.430 40.327 39.000 -0.171 0.000 1.192 183 F HN 0.194 nan 8.300 nan 0.000 0.476 184 Y N 1.380 121.851 120.300 0.284 0.000 2.705 184 Y HA 0.468 5.020 4.550 0.004 0.000 0.355 184 Y C -0.677 175.335 175.900 0.185 0.000 1.039 184 Y CA -0.932 57.287 58.100 0.199 0.000 1.233 184 Y CB 0.951 39.492 38.460 0.136 0.000 1.103 184 Y HN 0.135 nan 8.280 nan 0.000 0.624 185 V N 4.338 124.417 119.914 0.276 0.000 2.406 185 V HA 0.324 4.446 4.120 0.004 0.000 0.272 185 V C -2.146 174.180 176.094 0.386 0.000 1.043 185 V CA -2.314 60.136 62.300 0.251 0.000 0.915 185 V CB 1.084 32.916 31.823 0.015 0.000 0.988 185 V HN 0.376 nan 8.190 nan 0.000 0.466 186 P HA 0.264 nan 4.420 nan 0.000 0.267 186 P C -0.474 176.994 177.300 0.279 0.000 1.200 186 P CA -0.041 63.236 63.100 0.294 0.000 0.772 186 P CB 0.570 32.466 31.700 0.326 0.000 0.855 187 R N 1.253 121.836 120.500 0.138 0.000 2.740 187 R HA 0.372 4.714 4.340 0.004 0.000 0.282 187 R C -0.061 176.243 176.300 0.007 0.000 0.969 187 R CA -0.828 55.274 56.100 0.004 0.000 0.918 187 R CB 1.063 31.284 30.300 -0.132 0.000 1.175 187 R HN 0.488 nan 8.270 nan 0.000 0.464 188 D N -0.031 120.354 120.400 -0.026 0.000 2.414 188 D HA -0.068 4.575 4.640 0.004 0.000 0.251 188 D C 0.604 176.885 176.300 -0.032 0.000 1.252 188 D CA -0.473 53.515 54.000 -0.021 0.000 0.999 188 D CB 0.482 41.263 40.800 -0.031 0.000 1.093 188 D HN 0.669 nan 8.370 nan 0.000 0.515 189 E N -0.943 119.243 120.200 -0.023 0.000 2.478 189 E HA -0.138 4.215 4.350 0.004 0.000 0.198 189 E C 0.470 177.049 176.600 -0.035 0.000 1.046 189 E CA 0.357 56.743 56.400 -0.024 0.000 0.870 189 E CB -0.414 29.277 29.700 -0.014 0.000 0.818 189 E HN 0.264 nan 8.360 nan 0.000 0.527 190 N N 0.652 119.326 118.700 -0.043 0.000 2.398 190 N HA 0.042 4.784 4.740 0.004 0.000 0.188 190 N C 0.999 176.465 175.510 -0.073 0.000 1.122 190 N CA 0.916 53.937 53.050 -0.049 0.000 0.866 190 N CB 1.086 39.548 38.487 -0.042 0.000 0.970 190 N HN 0.453 nan 8.380 nan 0.000 0.462 191 G N 0.690 109.431 108.800 -0.098 0.000 2.141 191 G HA2 -0.279 3.683 3.960 0.004 0.000 0.242 191 G HA3 -0.279 3.683 3.960 0.004 0.000 0.242 191 G C -0.028 174.720 174.900 -0.254 0.000 0.982 191 G CA -0.039 44.963 45.100 -0.163 0.000 0.662 191 G HN 0.243 nan 8.290 nan 0.000 0.527 192 K N 0.149 120.442 120.400 -0.179 0.000 2.234 192 K HA 0.565 4.887 4.320 0.004 0.000 0.282 192 K C 0.264 176.768 176.600 -0.160 0.000 1.039 192 K CA -0.596 55.592 56.287 -0.166 0.000 0.928 192 K CB 0.342 32.803 32.500 -0.065 0.000 1.039 192 K HN 0.274 nan 8.250 nan 0.000 0.470 193 Y N 2.109 122.422 120.300 0.021 0.000 2.620 193 Y HA -0.051 4.502 4.550 0.004 0.000 0.330 193 Y C 0.788 176.687 175.900 -0.002 0.000 1.186 193 Y CA 0.278 58.400 58.100 0.035 0.000 1.467 193 Y CB 0.457 38.948 38.460 0.051 0.000 1.262 193 Y HN 0.280 nan 8.280 nan 0.000 0.550 194 K N 3.803 124.297 120.400 0.158 0.000 2.098 194 K HA 0.379 4.701 4.320 0.004 0.000 0.257 194 K C -0.592 175.947 176.600 -0.102 0.000 0.999 194 K CA -0.810 55.449 56.287 -0.047 0.000 0.924 194 K CB 0.904 33.322 32.500 -0.136 0.000 1.028 194 K HN 0.516 nan 8.250 nan 0.000 0.466 195 K N 1.462 121.687 120.400 -0.292 0.000 2.267 195 K HA 0.418 4.740 4.320 0.004 0.000 0.246 195 K C -1.284 175.041 176.600 -0.459 0.000 0.954 195 K CA -0.769 55.403 56.287 -0.192 0.000 0.824 195 K CB 1.343 33.800 32.500 -0.071 0.000 1.167 195 K HN 0.380 nan 8.250 nan 0.000 0.431 196 Y N -0.040 120.365 120.300 0.174 0.000 2.545 196 Y HA 0.164 4.716 4.550 0.003 0.000 0.348 196 Y C 1.008 177.045 175.900 0.228 0.000 1.002 196 Y CA -0.796 57.400 58.100 0.159 0.000 1.039 196 Y CB 1.975 40.493 38.460 0.097 0.000 1.271 196 Y HN 0.637 nan 8.280 nan 0.000 0.467 197 E N 1.411 121.764 120.200 0.254 0.000 2.051 197 E HA 0.125 4.477 4.350 0.004 0.000 0.189 197 E C 0.044 176.742 176.600 0.165 0.000 0.979 197 E CA 0.937 57.448 56.400 0.185 0.000 0.803 197 E CB 0.245 30.009 29.700 0.108 0.000 0.761 197 E HN 0.554 nan 8.360 nan 0.000 0.451 198 A N 0.285 123.108 122.820 0.005 0.000 2.423 198 A HA 0.409 4.731 4.320 0.004 0.000 0.304 198 A C -2.212 175.100 177.584 -0.454 0.000 1.104 198 A CA -1.441 50.516 52.037 -0.134 0.000 0.757 198 A CB 0.927 19.917 19.000 -0.017 0.000 1.313 198 A HN -0.196 nan 8.150 nan 0.000 0.423 199 P HA -0.105 nan 4.420 nan 0.000 0.215 199 P C 1.618 178.976 177.300 0.097 0.000 1.153 199 P CA 2.160 65.112 63.100 -0.246 0.000 0.853 199 P CB 0.098 31.795 31.700 -0.005 0.000 0.788 200 G N -0.063 108.809 108.800 0.121 0.000 2.432 200 G HA2 -0.233 3.729 3.960 0.004 0.000 0.219 200 G HA3 -0.233 3.729 3.960 0.004 0.000 0.219 200 G C 1.139 176.012 174.900 -0.045 0.000 1.135 200 G CA 0.732 45.879 45.100 0.079 0.000 0.767 200 G HN 0.178 nan 8.290 nan 0.000 0.550 201 D N 1.100 121.466 120.400 -0.057 0.000 2.182 201 D HA -0.063 4.579 4.640 0.004 0.000 0.201 201 D C 2.600 178.767 176.300 -0.222 0.000 0.986 201 D CA 1.197 55.178 54.000 -0.031 0.000 0.847 201 D CB -0.219 40.648 40.800 0.112 0.000 0.942 201 D HN 0.375 nan 8.370 nan 0.000 0.467 202 A N -0.465 122.045 122.820 -0.517 0.000 2.208 202 A HA -0.059 4.263 4.320 0.004 0.000 0.209 202 A C 1.852 179.163 177.584 -0.454 0.000 1.161 202 A CA 0.051 51.472 52.037 -1.026 0.000 0.782 202 A CB -0.543 17.872 19.000 -0.975 0.000 0.816 202 A HN 0.218 nan 8.150 nan 0.000 0.477 203 Y N 1.081 121.110 120.300 -0.451 0.000 2.053 203 Y HA -0.290 4.262 4.550 0.004 0.000 0.277 203 Y C 2.261 177.893 175.900 -0.447 0.000 1.159 203 Y CA 2.554 60.252 58.100 -0.670 0.000 1.125 203 Y CB -0.214 37.715 38.460 -0.885 0.000 0.969 203 Y HN 0.463 nan 8.280 nan 0.000 0.492 204 E N -0.394 119.741 120.200 -0.108 0.000 2.051 204 E HA -0.227 4.125 4.350 0.004 0.000 0.192 204 E C 1.820 178.338 176.600 -0.136 0.000 0.991 204 E CA 1.369 57.718 56.400 -0.084 0.000 0.799 204 E CB -0.169 29.531 29.700 0.000 0.000 0.748 204 E HN 0.542 nan 8.360 nan 0.000 0.449 205 D N -0.216 120.124 120.400 -0.100 0.000 2.144 205 D HA -0.104 4.539 4.640 0.004 0.000 0.199 205 D C 1.936 178.208 176.300 -0.046 0.000 0.984 205 D CA 1.217 55.205 54.000 -0.021 0.000 0.834 205 D CB -0.369 40.490 40.800 0.099 0.000 0.955 205 D HN 0.104 nan 8.370 nan 0.000 0.465 206 T N 0.358 114.829 114.554 -0.138 0.000 2.777 206 T HA -0.065 4.287 4.350 0.004 0.000 0.266 206 T C 2.275 176.885 174.700 -0.150 0.000 1.040 206 T CA 0.578 62.630 62.100 -0.079 0.000 1.141 206 T CB -0.311 68.532 68.868 -0.042 0.000 0.868 206 T HN -0.035 nan 8.240 nan 0.000 0.444 207 V N 1.844 121.549 119.914 -0.347 0.000 2.392 207 V HA -0.216 3.906 4.120 0.004 0.000 0.249 207 V C 2.515 178.506 176.094 -0.171 0.000 1.059 207 V CA 1.731 63.833 62.300 -0.331 0.000 1.051 207 V CB -0.580 30.960 31.823 -0.472 0.000 0.658 207 V HN 0.465 nan 8.190 nan 0.000 0.455 208 K N 0.024 120.356 120.400 -0.113 0.000 2.032 208 K HA -0.181 4.142 4.320 0.004 0.000 0.209 208 K C 2.025 178.621 176.600 -0.008 0.000 1.048 208 K CA 1.915 58.174 56.287 -0.046 0.000 0.927 208 K CB -0.197 32.293 32.500 -0.016 0.000 0.712 208 K HN 0.360 nan 8.250 nan 0.000 0.441 209 V N 1.468 121.400 119.914 0.031 0.000 2.343 209 V HA -0.277 3.845 4.120 0.004 0.000 0.247 209 V C 2.401 178.550 176.094 0.092 0.000 1.051 209 V CA 2.003 64.375 62.300 0.121 0.000 1.036 209 V CB -0.454 31.506 31.823 0.228 0.000 0.654 209 V HN 0.381 nan 8.190 nan 0.000 0.451 210 M N -0.390 119.144 119.600 -0.110 0.000 2.106 210 M HA -0.238 4.244 4.480 0.004 0.000 0.259 210 M C 2.372 178.525 176.300 -0.244 0.000 1.068 210 M CA 1.992 57.012 55.300 -0.467 0.000 1.100 210 M CB -0.513 31.804 32.600 -0.472 0.000 1.351 210 M HN 0.190 nan 8.290 nan 0.000 0.404 211 R N -0.347 120.080 120.500 -0.121 0.000 2.237 211 R HA -0.072 4.270 4.340 0.004 0.000 0.219 211 R C 2.208 178.499 176.300 -0.015 0.000 1.080 211 R CA 1.634 57.695 56.100 -0.066 0.000 0.995 211 R CB -0.657 29.612 30.300 -0.051 0.000 0.875 211 R HN 0.544 nan 8.270 nan 0.000 0.462 212 T N -1.207 113.359 114.554 0.020 0.000 3.051 212 T HA -0.011 4.341 4.350 0.004 0.000 0.269 212 T C 1.135 175.883 174.700 0.080 0.000 1.127 212 T CA 0.519 62.653 62.100 0.056 0.000 1.107 212 T CB -0.247 68.673 68.868 0.086 0.000 0.898 212 T HN 0.311 nan 8.240 nan 0.000 0.517 213 L N 0.072 121.349 121.223 0.089 0.000 4.179 213 L HA -0.141 4.201 4.340 0.004 0.000 0.418 213 L C -0.416 176.587 176.870 0.222 0.000 1.168 213 L CA 0.651 55.572 54.840 0.135 0.000 0.972 213 L CB -2.875 39.229 42.059 0.075 0.000 2.005 213 L HN 0.380 nan 8.230 nan 0.000 0.935 214 T N 0.527 115.246 114.554 0.275 0.000 2.912 214 T HA 0.444 4.796 4.350 0.004 0.000 0.326 214 T C -2.213 172.575 174.700 0.146 0.000 1.080 214 T CA -1.076 61.128 62.100 0.174 0.000 1.000 214 T CB 1.785 70.716 68.868 0.104 0.000 1.008 214 T HN -0.055 nan 8.240 nan 0.000 0.473 215 P HA 0.149 nan 4.420 nan 0.000 0.271 215 P C 1.129 178.309 177.300 -0.200 0.000 1.218 215 P CA -0.272 62.505 63.100 -0.537 0.000 0.780 215 P CB 0.709 32.041 31.700 -0.612 0.000 0.901 216 T N -1.456 113.029 114.554 -0.115 0.000 3.014 216 T HA 0.002 4.354 4.350 0.004 0.000 0.263 216 T C 0.224 174.803 174.700 -0.202 0.000 1.078 216 T CA 0.941 63.052 62.100 0.019 0.000 1.135 216 T CB -0.549 68.503 68.868 0.307 0.000 0.895 216 T HN 0.497 nan 8.240 nan 0.000 0.480 217 H N -0.764 118.235 119.070 -0.120 0.000 2.894 217 H HA 0.695 5.253 4.556 0.003 0.000 0.367 217 H C -1.514 173.718 175.328 -0.160 0.000 1.144 217 H CA -0.857 55.132 56.048 -0.099 0.000 1.180 217 H CB 2.247 32.001 29.762 -0.014 0.000 1.758 217 H HN 0.017 nan 8.280 nan 0.000 0.541 218 V N 3.510 123.369 119.914 -0.093 0.000 2.447 218 V HA 0.508 4.630 4.120 0.004 0.000 0.292 218 V C -0.509 175.419 176.094 -0.277 0.000 1.021 218 V CA -0.759 61.422 62.300 -0.197 0.000 0.850 218 V CB 1.340 33.035 31.823 -0.214 0.000 1.005 218 V HN 0.672 nan 8.190 nan 0.000 0.426 219 V N 1.342 121.097 119.914 -0.265 0.000 3.040 219 V HA 0.787 4.909 4.120 0.004 0.000 0.312 219 V C -1.200 174.764 176.094 -0.215 0.000 1.115 219 V CA -0.836 61.297 62.300 -0.278 0.000 0.998 219 V CB 2.466 34.256 31.823 -0.055 0.000 1.042 219 V HN 0.417 nan 8.190 nan 0.000 0.433 220 F N 1.290 121.162 119.950 -0.130 0.000 2.450 220 F HA 0.576 5.106 4.527 0.004 0.000 0.332 220 F C 1.228 176.925 175.800 -0.173 0.000 1.093 220 F CA -0.834 57.059 58.000 -0.178 0.000 1.003 220 F CB 0.726 39.626 39.000 -0.167 0.000 1.151 220 F HN 0.927 nan 8.300 nan 0.000 0.474 221 N N 1.400 120.089 118.700 -0.019 0.000 2.708 221 N HA -0.243 4.499 4.740 0.004 0.000 0.249 221 N C 1.002 176.502 175.510 -0.016 0.000 1.097 221 N CA 0.686 53.692 53.050 -0.074 0.000 0.710 221 N CB -0.676 37.753 38.487 -0.097 0.000 1.032 221 N HN 1.175 nan 8.380 nan 0.000 0.551 222 G N -2.104 106.706 108.800 0.017 0.000 2.176 222 G HA2 -0.026 3.937 3.960 0.004 0.000 0.253 222 G HA3 -0.026 3.937 3.960 0.004 0.000 0.253 222 G C -0.038 174.939 174.900 0.129 0.000 0.979 222 G CA 0.645 45.810 45.100 0.108 0.000 0.641 222 G HN 1.341 nan 8.290 nan 0.000 0.530 223 A N -1.301 121.550 122.820 0.053 0.000 2.605 223 A HA 0.749 5.071 4.320 0.004 0.000 0.294 223 A C -0.167 177.402 177.584 -0.025 0.000 1.062 223 A CA 0.094 52.137 52.037 0.009 0.000 0.682 223 A CB 1.050 20.032 19.000 -0.029 0.000 1.278 223 A HN 1.471 nan 8.150 nan 0.000 0.410 224 V N 1.616 121.514 119.914 -0.027 0.000 2.617 224 V HA 0.361 4.483 4.120 0.004 0.000 0.304 224 V C 1.722 177.777 176.094 -0.065 0.000 1.040 224 V CA 2.094 64.360 62.300 -0.057 0.000 1.149 224 V CB 0.351 32.160 31.823 -0.023 0.000 0.914 224 V HN 2.485 nan 8.190 nan 0.000 0.487 225 G N 3.974 112.716 108.800 -0.097 0.000 2.166 225 G HA2 -0.270 3.693 3.960 0.004 0.000 0.260 225 G HA3 -0.270 3.693 3.960 0.004 0.000 0.260 225 G C 1.010 175.860 174.900 -0.083 0.000 0.986 225 G CA 0.561 45.601 45.100 -0.099 0.000 0.683 225 G HN 1.439 nan 8.290 nan 0.000 0.527 226 A N -0.635 122.147 122.820 -0.063 0.000 2.024 226 A HA 0.273 4.595 4.320 0.004 0.000 0.220 226 A C 1.882 179.420 177.584 -0.077 0.000 1.164 226 A CA 1.639 53.645 52.037 -0.052 0.000 0.643 226 A CB -0.121 18.858 19.000 -0.034 0.000 0.806 226 A HN 0.960 nan 8.150 nan 0.000 0.451 227 L N 0.652 121.819 121.223 -0.095 0.000 3.154 227 L HA 0.205 4.547 4.340 0.004 0.000 0.266 227 L C 0.341 177.096 176.870 -0.191 0.000 1.300 227 L CA -0.012 54.733 54.840 -0.159 0.000 1.028 227 L CB -0.042 41.904 42.059 -0.189 0.000 1.412 227 L HN 0.439 nan 8.230 nan 0.000 0.564 228 T N -4.361 110.086 114.554 -0.180 0.000 2.888 228 T HA 0.798 5.150 4.350 0.004 0.000 0.288 228 T C 0.735 175.411 174.700 -0.041 0.000 1.063 228 T CA 0.077 62.039 62.100 -0.230 0.000 1.010 228 T CB 2.589 71.177 68.868 -0.467 0.000 1.214 228 T HN 0.279 nan 8.240 nan 0.000 0.533 229 G N 1.384 110.242 108.800 0.096 0.000 2.591 229 G HA2 -0.312 3.650 3.960 0.004 0.000 0.298 229 G HA3 -0.312 3.650 3.960 0.004 0.000 0.298 229 G C 0.496 175.433 174.900 0.062 0.000 1.195 229 G CA 0.651 45.809 45.100 0.096 0.000 0.989 229 G HN 0.829 nan 8.290 nan 0.000 0.551 230 D N 1.205 121.629 120.400 0.039 0.000 2.350 230 D HA 0.009 4.651 4.640 0.004 0.000 0.216 230 D C 1.909 178.224 176.300 0.026 0.000 0.968 230 D CA 1.189 55.210 54.000 0.034 0.000 0.894 230 D CB 0.008 40.826 40.800 0.030 0.000 0.909 230 D HN 0.545 nan 8.370 nan 0.000 0.520 231 K N 0.310 120.712 120.400 0.003 0.000 2.455 231 K HA 0.321 4.643 4.320 0.004 0.000 0.206 231 K C 0.293 176.835 176.600 -0.096 0.000 1.027 231 K CA -0.318 55.957 56.287 -0.020 0.000 1.113 231 K CB 1.364 33.850 32.500 -0.023 0.000 0.850 231 K HN -0.073 nan 8.250 nan 0.000 0.503 232 A N 1.361 124.138 122.820 -0.073 0.000 2.520 232 A HA 0.150 4.472 4.320 0.004 0.000 0.235 232 A C 0.346 177.756 177.584 -0.290 0.000 1.065 232 A CA 0.026 51.980 52.037 -0.138 0.000 0.764 232 A CB 0.057 19.067 19.000 0.015 0.000 1.002 232 A HN 0.251 nan 8.150 nan 0.000 0.502 233 M N 1.247 120.461 119.600 -0.645 0.000 2.226 233 M HA 0.338 4.820 4.480 0.004 0.000 0.324 233 M C 0.805 176.837 176.300 -0.447 0.000 1.112 233 M CA 0.432 55.149 55.300 -0.971 0.000 1.176 233 M CB 0.809 32.118 32.600 -2.150 0.000 1.430 233 M HN 0.883 nan 8.290 nan 0.000 0.462 234 T N -0.884 113.632 114.554 -0.063 0.000 2.916 234 T HA 0.948 5.300 4.350 0.004 0.000 0.292 234 T C -0.884 173.941 174.700 0.208 0.000 1.055 234 T CA -0.866 61.303 62.100 0.116 0.000 1.009 234 T CB 2.062 71.000 68.868 0.118 0.000 1.118 234 T HN 0.893 nan 8.240 nan 0.000 0.497 235 A N 0.352 123.178 122.820 0.010 0.000 2.564 235 A HA 0.958 5.280 4.320 0.004 0.000 0.291 235 A C -1.229 176.276 177.584 -0.133 0.000 1.102 235 A CA -0.698 51.272 52.037 -0.112 0.000 0.660 235 A CB 0.803 19.506 19.000 -0.495 0.000 1.283 235 A HN 1.785 nan 8.150 nan 0.000 0.430 236 A N -0.298 122.471 122.820 -0.085 0.000 2.380 236 A HA 0.700 5.022 4.320 0.004 0.000 0.315 236 A C -0.318 177.272 177.584 0.009 0.000 1.101 236 A CA -0.509 51.514 52.037 -0.022 0.000 0.771 236 A CB 0.971 19.982 19.000 0.018 0.000 1.287 236 A HN 1.696 nan 8.150 nan 0.000 0.436 237 V N 1.560 121.506 119.914 0.053 0.000 2.644 237 V HA 0.325 4.447 4.120 0.004 0.000 0.305 237 V C 1.663 177.790 176.094 0.056 0.000 1.053 237 V CA 2.216 64.567 62.300 0.086 0.000 1.186 237 V CB 0.091 31.962 31.823 0.080 0.000 0.895 237 V HN 2.146 nan 8.190 nan 0.000 0.490 238 G N 3.341 112.168 108.800 0.045 0.000 2.225 238 G HA2 -0.219 3.743 3.960 0.004 0.000 0.254 238 G HA3 -0.219 3.743 3.960 0.004 0.000 0.254 238 G C 0.159 175.072 174.900 0.022 0.000 0.988 238 G CA 0.225 45.336 45.100 0.019 0.000 0.625 238 G HN 0.667 nan 8.290 nan 0.000 0.527 239 E N 0.892 121.121 120.200 0.049 0.000 2.354 239 E HA 0.397 4.749 4.350 0.004 0.000 0.269 239 E C 0.037 176.651 176.600 0.023 0.000 1.036 239 E CA -0.100 56.330 56.400 0.050 0.000 0.876 239 E CB 0.463 30.202 29.700 0.065 0.000 1.009 239 E HN 0.321 nan 8.360 nan 0.000 0.416 240 K N 2.006 122.386 120.400 -0.033 0.000 2.240 240 K HA 0.378 4.700 4.320 0.004 0.000 0.271 240 K C -1.032 175.415 176.600 -0.256 0.000 1.018 240 K CA -0.543 55.613 56.287 -0.219 0.000 0.874 240 K CB 1.668 34.081 32.500 -0.146 0.000 1.098 240 K HN 0.145 nan 8.250 nan 0.000 0.458 241 V N 4.281 123.982 119.914 -0.356 0.000 2.540 241 V HA 0.311 4.434 4.120 0.004 0.000 0.302 241 V C -0.840 175.064 176.094 -0.316 0.000 1.035 241 V CA -1.027 61.170 62.300 -0.171 0.000 0.873 241 V CB 1.623 33.536 31.823 0.150 0.000 0.992 241 V HN 0.573 nan 8.190 nan 0.000 0.428 242 L N 6.173 127.215 121.223 -0.302 0.000 2.275 242 L HA 0.621 4.963 4.340 0.004 0.000 0.288 242 L C -0.538 176.289 176.870 -0.072 0.000 1.046 242 L CA 0.256 54.967 54.840 -0.215 0.000 0.805 242 L CB 0.997 42.775 42.059 -0.468 0.000 1.193 242 L HN 0.550 nan 8.230 nan 0.000 0.426 243 I N 6.005 126.619 120.570 0.073 0.000 2.390 243 I HA 0.305 4.477 4.170 0.004 0.000 0.283 243 I C -0.645 175.591 176.117 0.199 0.000 1.016 243 I CA -0.718 60.664 61.300 0.137 0.000 1.151 243 I CB 1.566 39.641 38.000 0.124 0.000 1.293 243 I HN 0.228 nan 8.210 nan 0.000 0.458 244 V N 5.751 125.769 119.914 0.173 0.000 2.546 244 V HA 0.258 4.380 4.120 0.004 0.000 0.284 244 V C -0.426 175.865 176.094 0.328 0.000 1.050 244 V CA -0.361 62.074 62.300 0.224 0.000 0.981 244 V CB 1.217 33.109 31.823 0.115 0.000 0.990 244 V HN 0.634 nan 8.190 nan 0.000 0.474 245 H N 2.528 121.750 119.070 0.252 0.000 2.667 245 H HA 0.661 5.219 4.556 0.003 0.000 0.353 245 H C -0.314 175.130 175.328 0.194 0.000 1.072 245 H CA -0.184 55.996 56.048 0.220 0.000 1.214 245 H CB 1.633 31.553 29.762 0.263 0.000 1.600 245 H HN 0.802 nan 8.280 nan 0.000 0.527 246 S N 4.473 120.364 115.700 0.318 0.000 2.599 246 S HA 0.479 4.952 4.470 0.004 0.000 0.294 246 S C -1.201 173.513 174.600 0.190 0.000 1.094 246 S CA -0.945 57.401 58.200 0.243 0.000 0.931 246 S CB 2.473 65.795 63.200 0.203 0.000 1.093 246 S HN 0.605 nan 8.310 nan 0.000 0.488 247 Q N 0.514 120.379 119.800 0.108 0.000 2.406 247 Q HA 0.492 4.834 4.340 0.004 0.000 0.244 247 Q C 0.090 176.095 176.000 0.008 0.000 0.884 247 Q CA -0.312 55.520 55.803 0.049 0.000 0.813 247 Q CB 1.616 30.383 28.738 0.048 0.000 1.368 247 Q HN 0.977 nan 8.270 nan 0.000 0.439 248 A N 3.146 125.947 122.820 -0.032 0.000 2.119 248 A HA -0.053 4.269 4.320 0.004 0.000 0.216 248 A C 1.224 178.756 177.584 -0.087 0.000 1.152 248 A CA 1.675 53.669 52.037 -0.072 0.000 0.708 248 A CB 0.145 19.066 19.000 -0.132 0.000 0.805 248 A HN 0.624 nan 8.150 nan 0.000 0.460 249 N N -1.850 116.820 118.700 -0.051 0.000 2.266 249 N HA 0.137 4.880 4.740 0.004 0.000 0.217 249 N C 0.177 175.694 175.510 0.011 0.000 1.211 249 N CA 0.031 53.064 53.050 -0.029 0.000 0.881 249 N CB 0.515 38.993 38.487 -0.016 0.000 1.153 249 N HN 0.331 nan 8.380 nan 0.000 0.489 250 R N 0.255 120.760 120.500 0.008 0.000 2.626 250 R HA 0.237 4.579 4.340 0.004 0.000 0.274 250 R C -1.511 174.773 176.300 -0.026 0.000 1.031 250 R CA -0.631 55.481 56.100 0.019 0.000 0.898 250 R CB 0.896 31.225 30.300 0.049 0.000 1.222 250 R HN 0.019 nan 8.270 nan 0.000 0.455 251 D N 1.384 121.764 120.400 -0.034 0.000 2.478 251 D HA 0.057 4.700 4.640 0.004 0.000 0.234 251 D C -0.111 176.089 176.300 -0.168 0.000 1.154 251 D CA 0.936 54.836 54.000 -0.166 0.000 0.874 251 D CB 1.279 42.079 40.800 -0.000 0.000 1.198 251 D HN 0.431 nan 8.370 nan 0.000 0.455 252 T N -0.254 114.096 114.554 -0.340 0.000 2.841 252 T HA 0.604 4.956 4.350 0.004 0.000 0.296 252 T C -1.370 173.148 174.700 -0.304 0.000 1.166 252 T CA -1.003 60.960 62.100 -0.229 0.000 1.007 252 T CB 1.045 69.829 68.868 -0.139 0.000 1.253 252 T HN 0.516 nan 8.240 nan 0.000 0.511 253 R N 1.832 122.212 120.500 -0.200 0.000 2.718 253 R HA 0.398 4.740 4.340 0.004 0.000 0.266 253 R C -3.212 172.848 176.300 -0.401 0.000 1.776 253 R CA -1.768 54.230 56.100 -0.170 0.000 1.567 253 R CB 0.734 31.077 30.300 0.072 0.000 1.336 253 R HN 0.310 nan 8.270 nan 0.000 0.619 254 P HA 0.053 nan 4.420 nan 0.000 0.271 254 P C -1.095 175.433 177.300 -1.287 0.000 1.218 254 P CA 0.073 62.539 63.100 -1.057 0.000 0.780 254 P CB 0.491 31.503 31.700 -1.147 0.000 0.901 255 H N 1.400 119.869 119.070 -1.001 0.000 2.947 255 H HA 0.498 5.056 4.556 0.004 0.000 0.354 255 H C -1.570 173.559 175.328 -0.333 0.000 1.085 255 H CA -0.959 54.695 56.048 -0.657 0.000 1.253 255 H CB 0.843 30.489 29.762 -0.193 0.000 1.757 255 H HN 0.182 nan 8.280 nan 0.000 0.523 256 L N 6.904 127.975 121.223 -0.254 0.000 2.282 256 L HA 0.381 4.723 4.340 0.004 0.000 0.287 256 L C -0.939 176.010 176.870 0.133 0.000 1.075 256 L CA -0.091 54.824 54.840 0.125 0.000 0.839 256 L CB -0.155 41.942 42.059 0.064 0.000 1.219 256 L HN 0.623 nan 8.230 nan 0.000 0.434 257 I N 6.590 127.429 120.570 0.447 0.000 2.494 257 I HA 0.278 4.450 4.170 0.004 0.000 0.289 257 I C 1.371 177.670 176.117 0.302 0.000 1.106 257 I CA 0.911 62.466 61.300 0.424 0.000 1.369 257 I CB 0.067 38.266 38.000 0.333 0.000 1.410 257 I HN 0.909 nan 8.210 nan 0.000 0.523 258 G N 4.060 112.964 108.800 0.174 0.000 2.238 258 G HA2 -0.149 3.813 3.960 0.004 0.000 0.217 258 G HA3 -0.149 3.813 3.960 0.004 0.000 0.217 258 G C 0.296 175.322 174.900 0.210 0.000 0.996 258 G CA -0.272 44.872 45.100 0.073 0.000 0.632 258 G HN 0.924 nan 8.290 nan 0.000 0.503 259 G N -1.243 107.588 108.800 0.051 0.000 3.262 259 G HA2 0.757 4.719 3.960 0.004 0.000 0.229 259 G HA3 0.757 4.719 3.960 0.004 0.000 0.229 259 G C -0.863 173.435 174.900 -1.004 0.000 1.280 259 G CA -0.182 44.672 45.100 -0.409 0.000 0.951 259 G HN 0.585 nan 8.290 nan 0.000 0.589 260 H N -2.473 116.003 119.070 -0.990 0.000 2.942 260 H HA 0.570 5.128 4.556 0.003 0.000 0.316 260 H C -0.010 175.002 175.328 -0.527 0.000 1.323 260 H CA -0.173 55.579 56.048 -0.494 0.000 1.144 260 H CB 1.699 31.330 29.762 -0.220 0.000 1.866 260 H HN 0.777 nan 8.280 nan 0.000 0.545 261 G N 0.203 108.922 108.800 -0.136 0.000 2.504 261 G HA2 0.141 4.104 3.960 0.004 0.000 0.326 261 G HA3 0.141 4.104 3.960 0.004 0.000 0.326 261 G C -0.242 174.511 174.900 -0.245 0.000 1.073 261 G CA -0.377 44.450 45.100 -0.455 0.000 1.030 261 G HN 0.569 nan 8.290 nan 0.000 0.448 262 D N 1.198 121.564 120.400 -0.056 0.000 2.117 262 D HA -0.050 4.592 4.640 0.004 0.000 0.197 262 D C -0.099 175.825 176.300 -0.627 0.000 0.987 262 D CA 1.544 55.415 54.000 -0.216 0.000 0.829 262 D CB 0.106 40.895 40.800 -0.019 0.000 0.961 262 D HN 0.500 nan 8.370 nan 0.000 0.460 263 Y N -0.766 119.423 120.300 -0.185 0.000 2.373 263 Y HA 0.470 5.022 4.550 0.003 0.000 0.336 263 Y C -0.441 175.120 175.900 -0.566 0.000 0.979 263 Y CA -0.940 56.889 58.100 -0.451 0.000 1.080 263 Y CB 2.247 40.332 38.460 -0.625 0.000 1.190 263 Y HN -0.417 nan 8.280 nan 0.000 0.446 264 V N 2.772 122.377 119.914 -0.514 0.000 2.443 264 V HA 0.210 4.332 4.120 0.004 0.000 0.293 264 V C -0.917 174.958 176.094 -0.365 0.000 1.021 264 V CA -1.135 60.880 62.300 -0.474 0.000 0.848 264 V CB 1.364 32.809 31.823 -0.631 0.000 0.998 264 V HN 0.786 nan 8.190 nan 0.000 0.424 265 W N 4.087 125.391 121.300 0.006 0.000 2.072 265 W HA 0.324 4.986 4.660 0.003 0.000 0.413 265 W C 1.138 177.660 176.519 0.005 0.000 0.865 265 W CA -0.245 57.127 57.345 0.046 0.000 1.579 265 W CB 0.468 30.005 29.460 0.129 0.000 1.720 265 W HN 0.827 nan 8.180 nan 0.000 0.301 266 A N 1.709 124.612 122.820 0.138 0.000 1.972 266 A HA -0.215 4.107 4.320 0.004 0.000 0.219 266 A C 2.134 179.808 177.584 0.150 0.000 1.169 266 A CA 2.347 54.485 52.037 0.168 0.000 0.635 266 A CB -0.636 18.476 19.000 0.186 0.000 0.810 266 A HN 0.469 nan 8.150 nan 0.000 0.446 267 T N -4.436 110.189 114.554 0.117 0.000 3.088 267 T HA 0.350 4.702 4.350 0.004 0.000 0.259 267 T C 1.492 176.170 174.700 -0.037 0.000 1.122 267 T CA 1.167 63.300 62.100 0.055 0.000 1.095 267 T CB -0.149 68.748 68.868 0.048 0.000 0.930 267 T HN 1.723 nan 8.240 nan 0.000 0.508 268 G N 1.350 110.138 108.800 -0.020 0.000 2.179 268 G HA2 -0.212 3.751 3.960 0.004 0.000 0.260 268 G HA3 -0.212 3.751 3.960 0.004 0.000 0.260 268 G C -0.072 174.500 174.900 -0.546 0.000 0.977 268 G CA 0.115 45.082 45.100 -0.222 0.000 0.641 268 G HN 0.618 nan 8.290 nan 0.000 0.533 269 K N 0.135 120.340 120.400 -0.324 0.000 2.265 269 K HA 0.562 4.884 4.320 0.004 0.000 0.267 269 K C 0.662 177.181 176.600 -0.134 0.000 0.994 269 K CA -1.079 54.981 56.287 -0.379 0.000 0.860 269 K CB 0.808 33.194 32.500 -0.191 0.000 1.099 269 K HN 0.158 nan 8.250 nan 0.000 0.448 270 F N 0.682 120.560 119.950 -0.120 0.000 2.407 270 F HA -0.099 4.431 4.527 0.004 0.000 0.299 270 F C 1.477 177.332 175.800 0.092 0.000 1.097 270 F CA 0.247 58.154 58.000 -0.155 0.000 1.422 270 F CB 0.149 38.961 39.000 -0.313 0.000 1.067 270 F HN 0.435 nan 8.300 nan 0.000 0.539 271 N N -0.353 118.482 118.700 0.224 0.000 2.494 271 N HA -0.030 4.712 4.740 0.004 0.000 0.182 271 N C 0.197 175.811 175.510 0.173 0.000 1.076 271 N CA 0.603 53.760 53.050 0.179 0.000 0.908 271 N CB -0.231 38.329 38.487 0.122 0.000 0.967 271 N HN -0.011 nan 8.380 nan 0.000 0.449 272 T N 3.182 117.857 114.554 0.201 0.000 2.743 272 T HA 0.293 4.646 4.350 0.004 0.000 0.293 272 T C -2.482 172.366 174.700 0.245 0.000 0.945 272 T CA -1.287 60.920 62.100 0.178 0.000 1.030 272 T CB 1.712 70.664 68.868 0.139 0.000 0.912 272 T HN -0.029 nan 8.240 nan 0.000 0.483 273 P HA 0.137 nan 4.420 nan 0.000 0.266 273 P C -2.349 174.948 177.300 -0.005 0.000 1.195 273 P CA -1.136 62.031 63.100 0.113 0.000 0.768 273 P CB -0.306 31.428 31.700 0.057 0.000 0.838 274 P HA 0.094 nan 4.420 nan 0.000 0.275 274 P C -0.482 176.647 177.300 -0.285 0.000 1.227 274 P CA 0.070 62.838 63.100 -0.555 0.000 0.781 274 P CB 0.654 31.643 31.700 -1.185 0.000 0.906 275 D N 0.551 120.807 120.400 -0.241 0.000 2.368 275 D HA 0.208 4.850 4.640 0.004 0.000 0.240 275 D C 0.279 176.430 176.300 -0.249 0.000 1.169 275 D CA 0.192 54.087 54.000 -0.174 0.000 0.906 275 D CB 0.751 41.488 40.800 -0.105 0.000 1.187 275 D HN 0.183 nan 8.370 nan 0.000 0.435 276 V N -2.329 117.453 119.914 -0.220 0.000 2.914 276 V HA 0.439 4.561 4.120 0.004 0.000 0.314 276 V C -0.414 175.537 176.094 -0.239 0.000 1.084 276 V CA -0.966 61.146 62.300 -0.314 0.000 0.963 276 V CB 2.068 33.688 31.823 -0.338 0.000 1.025 276 V HN 0.505 nan 8.190 nan 0.000 0.432 277 D N 0.216 120.450 120.400 -0.277 0.000 2.870 277 D HA -0.137 4.506 4.640 0.004 0.000 0.228 277 D C 0.188 176.433 176.300 -0.091 0.000 1.147 277 D CA 1.035 54.911 54.000 -0.207 0.000 0.757 277 D CB -0.735 39.947 40.800 -0.197 0.000 1.091 277 D HN 0.808 nan 8.370 nan 0.000 0.429 278 Q N 0.193 119.961 119.800 -0.053 0.000 2.314 278 Q HA 0.126 4.468 4.340 0.004 0.000 0.258 278 Q C 1.772 177.913 176.000 0.235 0.000 0.954 278 Q CA 0.201 56.058 55.803 0.090 0.000 0.890 278 Q CB 1.026 29.819 28.738 0.092 0.000 1.210 278 Q HN 0.597 nan 8.270 nan 0.000 0.410 279 E N 1.089 121.423 120.200 0.223 0.000 2.042 279 E HA 0.008 4.360 4.350 0.004 0.000 0.189 279 E C -0.304 176.347 176.600 0.085 0.000 0.974 279 E CA 0.654 57.149 56.400 0.159 0.000 0.806 279 E CB 0.323 30.133 29.700 0.183 0.000 0.769 279 E HN 0.360 nan 8.360 nan 0.000 0.451 280 T N 0.940 115.610 114.554 0.193 0.000 2.991 280 T HA 0.401 4.753 4.350 0.004 0.000 0.303 280 T C -1.475 173.349 174.700 0.207 0.000 1.015 280 T CA -0.865 61.254 62.100 0.032 0.000 1.007 280 T CB 0.903 69.774 68.868 0.005 0.000 1.034 280 T HN 0.375 nan 8.240 nan 0.000 0.446 281 W N 2.118 123.445 121.300 0.045 0.000 2.758 281 W HA 0.881 5.543 4.660 0.003 0.000 0.355 281 W C -1.274 175.329 176.519 0.139 0.000 1.223 281 W CA -1.455 55.935 57.345 0.076 0.000 1.182 281 W CB 0.676 30.165 29.460 0.050 0.000 1.464 281 W HN 0.520 nan 8.180 nan 0.000 0.630 282 F N 1.888 121.952 119.950 0.190 0.000 2.539 282 F HA 0.621 5.150 4.527 0.003 0.000 0.318 282 F C -1.269 174.592 175.800 0.101 0.000 1.135 282 F CA -1.605 56.434 58.000 0.064 0.000 0.915 282 F CB 1.008 40.038 39.000 0.049 0.000 1.176 282 F HN 0.249 nan 8.300 nan 0.000 0.440 283 I N 8.443 128.683 120.570 -0.550 0.000 2.382 283 I HA 0.369 4.541 4.170 0.004 0.000 0.286 283 I C -2.313 173.411 176.117 -0.655 0.000 1.002 283 I CA -2.108 58.974 61.300 -0.364 0.000 1.135 283 I CB 1.975 39.886 38.000 -0.149 0.000 1.288 283 I HN 0.373 nan 8.210 nan 0.000 0.448 284 P HA 0.110 nan 4.420 nan 0.000 0.274 284 P C 0.171 177.397 177.300 -0.123 0.000 1.231 284 P CA -0.154 62.785 63.100 -0.267 0.000 0.790 284 P CB 0.767 32.491 31.700 0.039 0.000 0.951 285 G N 0.666 109.423 108.800 -0.071 0.000 2.178 285 G HA2 0.257 4.219 3.960 0.004 0.000 0.244 285 G HA3 0.257 4.219 3.960 0.004 0.000 0.244 285 G C 1.038 175.960 174.900 0.037 0.000 1.213 285 G CA 0.431 45.524 45.100 -0.011 0.000 0.912 285 G HN 0.920 nan 8.290 nan 0.000 0.474 286 G N -0.001 108.836 108.800 0.062 0.000 2.131 286 G HA2 0.283 4.245 3.960 0.004 0.000 0.223 286 G HA3 0.283 4.245 3.960 0.004 0.000 0.223 286 G C 0.308 175.351 174.900 0.237 0.000 0.990 286 G CA 0.655 45.862 45.100 0.179 0.000 0.671 286 G HN 2.112 nan 8.290 nan 0.000 0.521 287 A N -1.232 121.662 122.820 0.123 0.000 2.569 287 A HA 1.114 5.436 4.320 0.004 0.000 0.290 287 A C -0.034 177.590 177.584 0.066 0.000 1.136 287 A CA 0.263 52.367 52.037 0.111 0.000 0.710 287 A CB 1.268 20.303 19.000 0.058 0.000 1.303 287 A HN 2.069 nan 8.150 nan 0.000 0.413 288 A N -0.605 122.235 122.820 0.035 0.000 2.354 288 A HA 0.941 5.263 4.320 0.004 0.000 0.321 288 A C 0.180 177.781 177.584 0.028 0.000 1.125 288 A CA -0.097 51.967 52.037 0.046 0.000 0.799 288 A CB 1.468 20.472 19.000 0.006 0.000 1.293 288 A HN 2.194 nan 8.150 nan 0.000 0.452 289 G N -1.330 107.545 108.800 0.124 0.000 2.733 289 G HA2 0.812 4.774 3.960 0.004 0.000 0.288 289 G HA3 0.812 4.774 3.960 0.004 0.000 0.288 289 G C -0.963 174.078 174.900 0.235 0.000 1.373 289 G CA -0.056 45.143 45.100 0.165 0.000 0.895 289 G HN 1.796 nan 8.290 nan 0.000 0.479 290 A N -1.014 121.978 122.820 0.286 0.000 2.455 290 A HA 0.924 5.246 4.320 0.004 0.000 0.300 290 A C -0.447 177.347 177.584 0.351 0.000 1.040 290 A CA 0.017 52.262 52.037 0.346 0.000 0.697 290 A CB 1.588 20.807 19.000 0.364 0.000 1.265 290 A HN 2.161 nan 8.150 nan 0.000 0.407 291 A N 1.171 124.127 122.820 0.226 0.000 2.355 291 A HA 0.791 5.113 4.320 0.004 0.000 0.317 291 A C -1.337 176.372 177.584 0.208 0.000 1.094 291 A CA -0.404 51.629 52.037 -0.007 0.000 0.764 291 A CB 0.840 19.575 19.000 -0.442 0.000 1.230 291 A HN 1.430 nan 8.150 nan 0.000 0.448 292 F N 2.494 122.505 119.950 0.102 0.000 2.426 292 F HA 0.660 5.189 4.527 0.003 0.000 0.348 292 F C -1.210 174.684 175.800 0.157 0.000 1.124 292 F CA -0.493 57.624 58.000 0.197 0.000 1.008 292 F CB 1.223 40.414 39.000 0.319 0.000 1.139 292 F HN 0.591 nan 8.300 nan 0.000 0.452 293 Y N 3.725 123.885 120.300 -0.234 0.000 2.457 293 Y HA 0.487 5.039 4.550 0.004 0.000 0.343 293 Y C -0.974 174.709 175.900 -0.362 0.000 0.994 293 Y CA -1.159 56.775 58.100 -0.276 0.000 1.031 293 Y CB 2.013 40.178 38.460 -0.493 0.000 1.246 293 Y HN 0.512 nan 8.280 nan 0.000 0.449 294 T N 7.108 121.170 114.554 -0.821 0.000 2.756 294 T HA 0.377 4.729 4.350 0.004 0.000 0.290 294 T C -0.670 173.342 174.700 -1.148 0.000 0.985 294 T CA -0.268 61.428 62.100 -0.674 0.000 0.955 294 T CB -0.330 68.387 68.868 -0.251 0.000 0.930 294 T HN 0.357 nan 8.240 nan 0.000 0.451 295 F N 2.688 122.226 119.950 -0.688 0.000 2.538 295 F HA 0.137 4.666 4.527 0.003 0.000 0.371 295 F C 1.800 177.455 175.800 -0.242 0.000 1.087 295 F CA 0.138 57.860 58.000 -0.463 0.000 1.250 295 F CB 0.823 39.682 39.000 -0.235 0.000 1.110 295 F HN 0.477 nan 8.300 nan 0.000 0.570 296 Q N 1.236 121.065 119.800 0.047 0.000 2.280 296 Q HA 0.166 4.509 4.340 0.004 0.000 0.244 296 Q C -0.212 175.815 176.000 0.044 0.000 0.847 296 Q CA 0.382 56.199 55.803 0.023 0.000 0.945 296 Q CB 1.041 29.772 28.738 -0.012 0.000 1.115 296 Q HN 0.608 nan 8.270 nan 0.000 0.513 297 Q N 0.895 120.812 119.800 0.194 0.000 2.372 297 Q HA 0.464 4.806 4.340 0.004 0.000 0.273 297 Q C -2.497 173.716 176.000 0.356 0.000 1.078 297 Q CA -1.806 54.063 55.803 0.112 0.000 0.806 297 Q CB 2.938 31.640 28.738 -0.060 0.000 1.332 297 Q HN -0.006 nan 8.270 nan 0.000 0.435 298 P HA 0.569 nan 4.420 nan 0.000 0.278 298 P C -0.043 177.489 177.300 0.387 0.000 1.266 298 P CA 0.216 63.522 63.100 0.343 0.000 0.807 298 P CB 1.197 33.064 31.700 0.278 0.000 1.094 299 G N -0.278 108.702 108.800 0.301 0.000 2.343 299 G HA2 0.035 3.997 3.960 0.004 0.000 0.562 299 G HA3 0.035 3.997 3.960 0.004 0.000 0.562 299 G C -1.443 173.588 174.900 0.218 0.000 1.269 299 G CA -0.808 44.413 45.100 0.201 0.000 1.011 299 G HN 0.429 nan 8.290 nan 0.000 0.498 300 I N 0.836 121.470 120.570 0.107 0.000 2.395 300 I HA 0.490 4.662 4.170 0.004 0.000 0.289 300 I C -0.148 176.042 176.117 0.121 0.000 1.023 300 I CA -0.896 60.482 61.300 0.131 0.000 1.350 300 I CB 0.231 38.220 38.000 -0.018 0.000 1.409 300 I HN 0.399 nan 8.210 nan 0.000 0.507 301 Y N 3.603 124.028 120.300 0.209 0.000 2.487 301 Y HA 0.681 5.233 4.550 0.003 0.000 0.337 301 Y C 0.461 176.555 175.900 0.324 0.000 1.076 301 Y CA -1.091 57.179 58.100 0.285 0.000 1.115 301 Y CB 1.679 40.379 38.460 0.400 0.000 1.235 301 Y HN 0.626 nan 8.280 nan 0.000 0.468 302 A N 2.245 125.355 122.820 0.484 0.000 2.304 302 A HA 0.567 4.889 4.320 0.004 0.000 0.323 302 A C -2.014 175.905 177.584 0.558 0.000 1.195 302 A CA -0.572 51.791 52.037 0.544 0.000 0.826 302 A CB 0.243 19.526 19.000 0.472 0.000 1.184 302 A HN 0.703 nan 8.150 nan 0.000 0.496 303 Y N 3.208 123.762 120.300 0.424 0.000 2.328 303 Y HA 0.536 5.088 4.550 0.004 0.000 0.333 303 Y C -0.350 175.738 175.900 0.313 0.000 0.958 303 Y CA -0.643 57.666 58.100 0.349 0.000 1.167 303 Y CB 1.523 40.224 38.460 0.402 0.000 1.151 303 Y HN 0.860 nan 8.280 nan 0.000 0.470 304 V N 3.184 122.972 119.914 -0.209 0.000 3.130 304 V HA 0.550 4.672 4.120 0.004 0.000 0.310 304 V C -0.916 175.066 176.094 -0.187 0.000 1.158 304 V CA -1.231 61.005 62.300 -0.107 0.000 1.029 304 V CB 1.956 33.632 31.823 -0.244 0.000 1.057 304 V HN 0.830 nan 8.190 nan 0.000 0.436 305 N N 1.607 120.284 118.700 -0.037 0.000 2.431 305 N HA 0.084 4.826 4.740 0.004 0.000 0.265 305 N C 0.352 175.780 175.510 -0.137 0.000 1.184 305 N CA 0.189 53.179 53.050 -0.100 0.000 0.943 305 N CB 0.229 38.670 38.487 -0.077 0.000 1.080 305 N HN 0.961 nan 8.380 nan 0.000 0.477 306 H N 3.116 122.086 119.070 -0.167 0.000 2.592 306 H HA 0.048 4.606 4.556 0.003 0.000 0.291 306 H C -0.284 174.997 175.328 -0.079 0.000 1.052 306 H CA -0.023 55.946 56.048 -0.132 0.000 1.175 306 H CB -0.107 29.559 29.762 -0.161 0.000 1.378 306 H HN 0.527 nan 8.280 nan 0.000 0.576 307 N N 1.444 120.159 118.700 0.026 0.000 2.402 307 N HA -0.025 4.718 4.740 0.004 0.000 0.252 307 N C 1.043 176.515 175.510 -0.063 0.000 1.118 307 N CA -0.124 52.933 53.050 0.011 0.000 0.945 307 N CB 0.485 38.974 38.487 0.003 0.000 1.147 307 N HN 0.342 nan 8.380 nan 0.000 0.495 308 L N 3.949 125.143 121.223 -0.048 0.000 2.376 308 L HA -0.039 4.303 4.340 0.004 0.000 0.219 308 L C 1.881 178.776 176.870 0.042 0.000 1.133 308 L CA 0.581 55.411 54.840 -0.017 0.000 0.816 308 L CB -0.077 41.992 42.059 0.016 0.000 0.933 308 L HN 0.584 nan 8.230 nan 0.000 0.449 309 I N -0.295 120.275 120.570 -0.000 0.000 2.233 309 I HA -0.224 3.948 4.170 0.004 0.000 0.243 309 I C 2.366 178.445 176.117 -0.063 0.000 1.093 309 I CA 1.219 62.513 61.300 -0.010 0.000 1.380 309 I CB -0.265 37.727 38.000 -0.013 0.000 1.067 309 I HN 0.238 nan 8.210 nan 0.000 0.413 310 E N 1.211 121.353 120.200 -0.096 0.000 2.110 310 E HA -0.220 4.132 4.350 0.004 0.000 0.193 310 E C 2.344 178.789 176.600 -0.257 0.000 0.988 310 E CA 1.350 57.656 56.400 -0.155 0.000 0.804 310 E CB -0.207 29.411 29.700 -0.136 0.000 0.745 310 E HN 0.531 nan 8.360 nan 0.000 0.458 311 A N 0.593 123.222 122.820 -0.318 0.000 1.855 311 A HA -0.110 4.212 4.320 0.004 0.000 0.215 311 A C 1.728 178.909 177.584 -0.673 0.000 1.191 311 A CA 1.219 52.896 52.037 -0.601 0.000 0.613 311 A CB -0.476 18.046 19.000 -0.796 0.000 0.829 311 A HN 0.214 nan 8.150 nan 0.000 0.442 312 F N -1.412 118.459 119.950 -0.131 0.000 2.720 312 F HA 0.204 4.733 4.527 0.003 0.000 0.301 312 F C 2.233 177.979 175.800 -0.089 0.000 1.103 312 F CA 0.215 58.155 58.000 -0.098 0.000 1.291 312 F CB 0.569 39.518 39.000 -0.084 0.000 1.086 312 F HN 0.115 nan 8.300 nan 0.000 0.592 313 E N -0.021 120.192 120.200 0.021 0.000 2.290 313 E HA 0.209 4.562 4.350 0.004 0.000 0.199 313 E C 1.962 178.508 176.600 -0.089 0.000 0.912 313 E CA 0.611 56.999 56.400 -0.021 0.000 0.924 313 E CB 0.315 30.002 29.700 -0.021 0.000 0.901 313 E HN 0.358 nan 8.360 nan 0.000 0.487 314 L N -0.838 120.304 121.223 -0.135 0.000 2.590 314 L HA 0.304 4.646 4.340 0.004 0.000 0.227 314 L C 1.242 177.996 176.870 -0.193 0.000 1.099 314 L CA 0.616 55.348 54.840 -0.180 0.000 0.872 314 L CB 0.518 42.474 42.059 -0.173 0.000 1.088 314 L HN 0.238 nan 8.230 nan 0.000 0.479 315 G N 0.208 108.868 108.800 -0.233 0.000 2.205 315 G HA2 -0.178 3.784 3.960 0.004 0.000 0.180 315 G HA3 -0.178 3.784 3.960 0.004 0.000 0.180 315 G C 0.422 175.035 174.900 -0.478 0.000 1.004 315 G CA -0.131 44.809 45.100 -0.267 0.000 0.670 315 G HN 0.303 nan 8.290 nan 0.000 0.496 316 A N 0.201 122.655 122.820 -0.610 0.000 3.118 316 A HA 0.842 5.164 4.320 0.004 0.000 0.256 316 A C 0.689 177.701 177.584 -0.955 0.000 1.667 316 A CA 1.098 52.492 52.037 -1.072 0.000 1.338 316 A CB -0.600 17.936 19.000 -0.772 0.000 1.127 316 A HN 2.024 nan 8.150 nan 0.000 0.634 317 A N 0.482 122.888 122.820 -0.691 0.000 2.402 317 A HA 0.786 5.109 4.320 0.004 0.000 0.291 317 A C -0.146 177.451 177.584 0.023 0.000 1.051 317 A CA 0.204 52.082 52.037 -0.265 0.000 0.716 317 A CB 0.914 19.622 19.000 -0.486 0.000 1.223 317 A HN 1.581 nan 8.150 nan 0.000 0.425 318 A N 1.926 124.944 122.820 0.329 0.000 2.346 318 A HA 0.897 5.219 4.320 0.004 0.000 0.313 318 A C -0.523 177.191 177.584 0.217 0.000 1.140 318 A CA -0.543 51.601 52.037 0.179 0.000 0.826 318 A CB 0.850 19.983 19.000 0.221 0.000 1.332 318 A HN 0.960 nan 8.150 nan 0.000 0.457 319 H N -1.273 117.846 119.070 0.082 0.000 2.679 319 H HA 0.590 5.148 4.556 0.004 0.000 0.367 319 H C -1.666 173.643 175.328 -0.031 0.000 1.162 319 H CA -0.469 55.663 56.048 0.140 0.000 1.181 319 H CB 1.919 31.750 29.762 0.115 0.000 1.693 319 H HN 0.522 nan 8.280 nan 0.000 0.538 320 F N 1.148 121.249 119.950 0.252 0.000 2.469 320 F HA 0.352 4.881 4.527 0.003 0.000 0.332 320 F C -0.073 175.805 175.800 0.129 0.000 1.103 320 F CA -0.806 57.248 58.000 0.090 0.000 0.979 320 F CB 1.594 40.605 39.000 0.017 0.000 1.137 320 F HN 0.202 nan 8.300 nan 0.000 0.463 321 K N 3.331 123.846 120.400 0.193 0.000 2.293 321 K HA 0.605 4.927 4.320 0.004 0.000 0.267 321 K C -1.354 175.305 176.600 0.099 0.000 1.010 321 K CA -0.634 55.746 56.287 0.155 0.000 0.875 321 K CB 2.007 34.567 32.500 0.099 0.000 1.106 321 K HN 0.304 nan 8.250 nan 0.000 0.450 322 V N 2.738 122.723 119.914 0.119 0.000 2.448 322 V HA 0.247 4.369 4.120 0.004 0.000 0.295 322 V C 0.370 176.518 176.094 0.089 0.000 1.025 322 V CA -0.870 61.439 62.300 0.016 0.000 0.859 322 V CB 1.535 33.315 31.823 -0.071 0.000 0.988 322 V HN 0.892 nan 8.190 nan 0.000 0.431 323 T N 1.411 115.997 114.554 0.053 0.000 2.902 323 T HA 0.898 5.250 4.350 0.004 0.000 0.280 323 T C 0.318 175.070 174.700 0.087 0.000 0.992 323 T CA 0.231 62.377 62.100 0.075 0.000 1.015 323 T CB 1.730 70.632 68.868 0.057 0.000 1.044 323 T HN 1.822 nan 8.240 nan 0.000 0.520 324 G N 0.196 109.054 108.800 0.097 0.000 2.316 324 G HA2 0.127 4.089 3.960 0.004 0.000 0.349 324 G HA3 0.127 4.089 3.960 0.004 0.000 0.349 324 G C -1.297 173.680 174.900 0.128 0.000 1.274 324 G CA -0.589 44.570 45.100 0.097 0.000 1.018 324 G HN 1.015 nan 8.290 nan 0.000 0.486 325 E N -0.039 120.232 120.200 0.117 0.000 2.197 325 E HA 0.355 4.707 4.350 0.004 0.000 0.281 325 E C -0.023 176.684 176.600 0.178 0.000 0.995 325 E CA -0.930 55.556 56.400 0.143 0.000 0.808 325 E CB 0.769 30.529 29.700 0.100 0.000 1.093 325 E HN 0.576 nan 8.360 nan 0.000 0.394 326 W N 5.076 126.410 121.300 0.057 0.000 2.193 326 W HA 0.045 4.707 4.660 0.003 0.000 0.338 326 W C -0.493 176.059 176.519 0.056 0.000 1.310 326 W CA 0.004 57.385 57.345 0.060 0.000 1.243 326 W CB 0.770 30.258 29.460 0.047 0.000 1.165 326 W HN 0.509 nan 8.180 nan 0.000 0.566 327 N N 4.577 122.868 118.700 -0.682 0.000 2.609 327 N HA 0.026 4.768 4.740 0.004 0.000 0.234 327 N C 0.398 175.655 175.510 -0.422 0.000 1.001 327 N CA -0.070 52.735 53.050 -0.409 0.000 0.926 327 N CB 0.430 38.721 38.487 -0.326 0.000 1.130 327 N HN 0.371 nan 8.380 nan 0.000 0.510 328 D N 1.337 121.737 120.400 0.000 0.000 2.264 328 D HA -0.152 4.490 4.640 0.004 0.000 0.208 328 D C 0.818 177.168 176.300 0.084 0.000 0.966 328 D CA 0.726 54.840 54.000 0.190 0.000 0.864 328 D CB 0.438 41.388 40.800 0.249 0.000 0.933 328 D HN 0.613 nan 8.370 nan 0.000 0.499 329 D N 0.895 121.304 120.400 0.015 0.000 2.097 329 D HA -0.110 4.532 4.640 0.004 0.000 0.195 329 D C 2.296 178.592 176.300 -0.006 0.000 0.989 329 D CA 0.711 54.715 54.000 0.007 0.000 0.827 329 D CB -0.148 40.648 40.800 -0.007 0.000 0.966 329 D HN 0.161 nan 8.370 nan 0.000 0.456 330 L N -1.181 120.004 121.223 -0.062 0.000 2.093 330 L HA 0.042 4.384 4.340 0.004 0.000 0.208 330 L C 1.291 178.156 176.870 -0.009 0.000 1.085 330 L CA 0.537 55.341 54.840 -0.061 0.000 0.755 330 L CB -0.118 41.860 42.059 -0.136 0.000 0.904 330 L HN 0.173 nan 8.230 nan 0.000 0.435 331 M N -1.370 118.242 119.600 0.020 0.000 2.373 331 M HA 0.314 4.796 4.480 0.004 0.000 0.290 331 M C -1.495 175.043 176.300 0.397 0.000 1.143 331 M CA -0.123 55.294 55.300 0.195 0.000 0.949 331 M CB 2.392 35.148 32.600 0.260 0.000 1.756 331 M HN -0.248 nan 8.290 nan 0.000 0.494 332 T N 1.444 116.173 114.554 0.291 0.000 2.923 332 T HA 0.396 4.748 4.350 0.004 0.000 0.311 332 T C -1.516 173.266 174.700 0.136 0.000 1.183 332 T CA -0.362 61.894 62.100 0.259 0.000 1.020 332 T CB 1.895 70.884 68.868 0.201 0.000 1.165 332 T HN 0.663 nan 8.240 nan 0.000 0.482 333 S N 3.089 118.830 115.700 0.068 0.000 2.405 333 S HA 0.299 4.771 4.470 0.004 0.000 0.291 333 S C 1.367 175.981 174.600 0.023 0.000 1.137 333 S CA -0.643 57.570 58.200 0.022 0.000 1.061 333 S CB -0.063 63.117 63.200 -0.034 0.000 1.001 333 S HN 0.530 nan 8.310 nan 0.000 0.507 334 V N 5.202 125.134 119.914 0.030 0.000 2.379 334 V HA 0.104 4.226 4.120 0.004 0.000 0.245 334 V C 0.667 176.768 176.094 0.013 0.000 1.044 334 V CA 1.028 63.343 62.300 0.026 0.000 1.036 334 V CB -0.373 31.467 31.823 0.029 0.000 0.664 334 V HN 0.737 nan 8.190 nan 0.000 0.453 335 L N 0.316 121.544 121.223 0.008 0.000 2.404 335 L HA 0.780 5.122 4.340 0.004 0.000 0.272 335 L C -0.026 176.840 176.870 -0.007 0.000 0.980 335 L CA -0.559 54.281 54.840 -0.000 0.000 0.836 335 L CB 0.984 43.044 42.059 0.002 0.000 1.238 335 L HN 0.057 nan 8.230 nan 0.000 0.408 336 A N 5.802 128.613 122.820 -0.016 0.000 2.425 336 A HA 0.563 4.886 4.320 0.004 0.000 0.242 336 A C -2.190 175.382 177.584 -0.020 0.000 1.077 336 A CA -0.881 51.141 52.037 -0.025 0.000 0.781 336 A CB -0.810 18.169 19.000 -0.034 0.000 1.020 336 A HN 0.681 nan 8.150 nan 0.000 0.494 337 P HA 0.079 nan 4.420 nan 0.000 0.259 337 P C -0.424 176.865 177.300 -0.018 0.000 1.163 337 P CA 1.015 64.103 63.100 -0.020 0.000 0.760 337 P CB 0.232 31.917 31.700 -0.025 0.000 0.762 338 S N 1.184 116.876 115.700 -0.014 0.000 2.543 338 S HA 0.650 5.122 4.470 0.004 0.000 0.274 338 S C 0.090 174.684 174.600 -0.010 0.000 1.149 338 S CA -0.737 57.456 58.200 -0.013 0.000 0.866 338 S CB 1.069 64.262 63.200 -0.011 0.000 1.111 338 S HN 0.518 nan 8.310 nan 0.000 0.457 339 G N 0.000 108.794 108.800 -0.010 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925