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_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP 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 0.000 177.607 177.584 0.038 0.000 1.274 4 A CA 0.000 52.078 52.037 0.069 0.000 0.836 4 A CB 0.000 19.067 19.000 0.111 0.000 0.831 5 T N -0.427 114.133 114.554 0.010 0.000 2.816 5 T HA 0.611 4.962 4.350 0.001 0.000 0.282 5 T C 1.526 176.206 174.700 -0.033 0.000 0.993 5 T CA 0.347 62.443 62.100 -0.006 0.000 0.994 5 T CB 1.297 70.160 68.868 -0.008 0.000 1.025 5 T HN 2.058 nan 8.240 nan 0.000 0.529 6 A N 1.164 123.962 122.820 -0.037 0.000 1.917 6 A HA 0.078 4.399 4.320 0.001 0.000 0.219 6 A C 2.648 180.191 177.584 -0.068 0.000 1.182 6 A CA 2.147 54.149 52.037 -0.059 0.000 0.633 6 A CB -1.612 17.362 19.000 -0.043 0.000 0.819 6 A HN 1.265 nan 8.150 nan 0.000 0.448 7 A N -0.435 122.357 122.820 -0.047 0.000 1.877 7 A HA -0.174 4.147 4.320 0.001 0.000 0.216 7 A C 1.925 179.479 177.584 -0.051 0.000 1.186 7 A CA 1.729 53.740 52.037 -0.044 0.000 0.620 7 A CB -0.575 18.407 19.000 -0.029 0.000 0.822 7 A HN 0.632 nan 8.150 nan 0.000 0.443 8 E N -0.292 119.882 120.200 -0.044 0.000 2.085 8 E HA -0.170 4.180 4.350 0.001 0.000 0.194 8 E C 1.864 178.421 176.600 -0.072 0.000 0.994 8 E CA 1.397 57.773 56.400 -0.040 0.000 0.801 8 E CB -0.310 29.381 29.700 -0.015 0.000 0.743 8 E HN 0.712 nan 8.360 nan 0.000 0.453 9 I N 0.914 121.408 120.570 -0.128 0.000 2.226 9 I HA -0.255 3.915 4.170 0.001 0.000 0.245 9 I C 2.483 178.482 176.117 -0.196 0.000 1.100 9 I CA 0.886 62.035 61.300 -0.253 0.000 1.374 9 I CB -0.306 37.435 38.000 -0.431 0.000 1.057 9 I HN 0.090 nan 8.210 nan 0.000 0.413 10 A N 0.710 123.447 122.820 -0.138 0.000 2.019 10 A HA -0.093 4.227 4.320 0.001 0.000 0.219 10 A C 2.432 179.967 177.584 -0.081 0.000 1.164 10 A CA 1.723 53.698 52.037 -0.105 0.000 0.644 10 A CB -0.615 18.337 19.000 -0.079 0.000 0.805 10 A HN 0.442 nan 8.150 nan 0.000 0.449 11 A N -0.758 122.020 122.820 -0.070 0.000 2.169 11 A HA 0.374 4.695 4.320 0.001 0.000 0.212 11 A C 0.964 178.519 177.584 -0.047 0.000 1.153 11 A CA -0.093 51.914 52.037 -0.050 0.000 0.756 11 A CB -0.345 18.632 19.000 -0.038 0.000 0.813 11 A HN 0.441 nan 8.150 nan 0.000 0.471 12 L N 0.765 121.952 121.223 -0.059 0.000 2.439 12 L HA 0.204 4.544 4.340 0.001 0.000 0.269 12 L C -2.171 174.673 176.870 -0.043 0.000 1.179 12 L CA -1.859 52.957 54.840 -0.041 0.000 0.828 12 L CB 0.080 42.117 42.059 -0.035 0.000 1.106 12 L HN 0.051 nan 8.230 nan 0.000 0.467 13 P HA 0.122 nan 4.420 nan 0.000 0.267 13 P C -0.905 176.369 177.300 -0.045 0.000 1.200 13 P CA -0.135 62.943 63.100 -0.037 0.000 0.772 13 P CB 0.539 32.221 31.700 -0.030 0.000 0.855 14 R N 1.649 122.115 120.500 -0.056 0.000 2.532 14 R HA 0.512 4.853 4.340 0.001 0.000 0.295 14 R C -0.299 175.953 176.300 -0.081 0.000 0.968 14 R CA -0.458 55.599 56.100 -0.072 0.000 0.916 14 R CB 1.117 31.371 30.300 -0.075 0.000 1.124 14 R HN 0.430 nan 8.270 nan 0.000 0.463 15 Q N 1.828 121.562 119.800 -0.111 0.000 2.304 15 Q HA 0.316 4.657 4.340 0.001 0.000 0.270 15 Q C -1.168 174.705 176.000 -0.212 0.000 1.035 15 Q CA -0.686 55.037 55.803 -0.133 0.000 0.781 15 Q CB 1.486 30.156 28.738 -0.112 0.000 1.261 15 Q HN 0.353 nan 8.270 nan 0.000 0.444 16 K N 2.472 122.758 120.400 -0.191 0.000 2.227 16 K HA 0.390 4.710 4.320 0.001 0.000 0.280 16 K C -0.929 175.502 176.600 -0.282 0.000 1.041 16 K CA -0.405 55.741 56.287 -0.235 0.000 0.905 16 K CB 1.563 33.975 32.500 -0.147 0.000 1.068 16 K HN 0.355 nan 8.250 nan 0.000 0.470 17 V N 3.212 122.854 119.914 -0.453 0.000 2.483 17 V HA 0.157 4.277 4.120 0.001 0.000 0.295 17 V C -0.362 175.590 176.094 -0.238 0.000 1.035 17 V CA -0.784 61.245 62.300 -0.451 0.000 0.896 17 V CB 1.651 32.954 31.823 -0.868 0.000 0.986 17 V HN 0.646 nan 8.190 nan 0.000 0.447 18 E N 3.855 123.983 120.200 -0.120 0.000 2.115 18 E HA 0.476 4.826 4.350 0.001 0.000 0.282 18 E C -0.555 176.087 176.600 0.071 0.000 0.987 18 E CA -0.100 56.294 56.400 -0.009 0.000 0.797 18 E CB 1.036 30.743 29.700 0.011 0.000 1.086 18 E HN 0.487 nan 8.360 nan 0.000 0.397 19 L N 2.810 124.114 121.223 0.135 0.000 2.452 19 L HA 0.382 4.722 4.340 0.001 0.000 0.267 19 L C 0.117 177.112 176.870 0.208 0.000 1.188 19 L CA -0.602 54.377 54.840 0.230 0.000 0.821 19 L CB 0.488 42.690 42.059 0.239 0.000 1.102 19 L HN 0.323 nan 8.230 nan 0.000 0.470 20 V N -2.121 117.944 119.914 0.252 0.000 3.001 20 V HA 0.524 4.645 4.120 0.001 0.000 0.314 20 V C -0.773 175.470 176.094 0.247 0.000 1.099 20 V CA -1.116 61.316 62.300 0.219 0.000 0.989 20 V CB 1.971 33.921 31.823 0.212 0.000 1.040 20 V HN 0.508 nan 8.190 nan 0.000 0.434 21 D N 3.042 123.587 120.400 0.241 0.000 2.389 21 D HA 0.406 5.046 4.640 0.001 0.000 0.247 21 D C -2.487 173.981 176.300 0.280 0.000 1.128 21 D CA -1.054 53.088 54.000 0.237 0.000 0.884 21 D CB 1.110 42.032 40.800 0.204 0.000 1.194 21 D HN 0.511 nan 8.370 nan 0.000 0.441 22 P HA 0.043 nan 4.420 nan 0.000 0.268 22 P C -1.900 175.388 177.300 -0.021 0.000 1.208 22 P CA -0.846 62.318 63.100 0.107 0.000 0.777 22 P CB 0.138 31.855 31.700 0.029 0.000 0.875 23 P HA 0.059 nan 4.420 nan 0.000 0.257 23 P C -0.225 177.004 177.300 -0.118 0.000 1.281 23 P CA 0.196 63.166 63.100 -0.216 0.000 0.826 23 P CB 0.075 31.563 31.700 -0.354 0.000 1.237 24 F N 0.098 120.152 119.950 0.173 0.000 2.440 24 F HA 0.211 4.739 4.527 0.001 0.000 0.323 24 F C 1.161 177.032 175.800 0.118 0.000 1.192 24 F CA -0.382 57.691 58.000 0.122 0.000 1.252 24 F CB 0.298 39.358 39.000 0.100 0.000 1.214 24 F HN -0.346 nan 8.300 nan 0.000 0.578 25 V N 0.745 120.819 119.914 0.268 0.000 2.588 25 V HA 0.186 4.307 4.120 0.001 0.000 0.304 25 V C 0.009 176.208 176.094 0.176 0.000 1.042 25 V CA -1.097 61.291 62.300 0.147 0.000 0.877 25 V CB 1.427 33.276 31.823 0.043 0.000 0.996 25 V HN 0.829 nan 8.190 nan 0.000 0.425 26 H N 3.082 122.291 119.070 0.231 0.000 2.983 26 H HA 0.334 4.890 4.556 0.001 0.000 0.361 26 H C 0.228 175.731 175.328 0.292 0.000 1.145 26 H CA 0.064 56.247 56.048 0.226 0.000 1.404 26 H CB 0.832 30.728 29.762 0.223 0.000 1.356 26 H HN 0.787 nan 8.280 nan 0.000 0.612 27 A N 3.319 126.385 122.820 0.409 0.000 2.511 27 A HA 0.212 4.533 4.320 0.001 0.000 0.242 27 A C 0.111 177.947 177.584 0.420 0.000 1.069 27 A CA 0.370 52.569 52.037 0.271 0.000 0.763 27 A CB -0.248 18.841 19.000 0.148 0.000 1.001 27 A HN 1.040 nan 8.150 nan 0.000 0.498 28 H N -0.353 118.815 119.070 0.163 0.000 2.967 28 H HA 0.631 5.188 4.556 0.001 0.000 0.318 28 H C -1.428 173.970 175.328 0.117 0.000 1.375 28 H CA -0.206 55.947 56.048 0.175 0.000 1.132 28 H CB 0.801 30.649 29.762 0.144 0.000 1.848 28 H HN 0.588 nan 8.280 nan 0.000 0.524 29 S N -0.168 115.665 115.700 0.221 0.000 2.472 29 S HA 0.177 4.648 4.470 0.001 0.000 0.303 29 S C 0.805 175.566 174.600 0.268 0.000 1.099 29 S CA -0.478 57.787 58.200 0.108 0.000 1.077 29 S CB 1.785 65.029 63.200 0.072 0.000 1.031 29 S HN 0.671 nan 8.310 nan 0.000 0.487 30 Q N 1.909 121.753 119.800 0.073 0.000 2.016 30 Q HA 0.013 4.354 4.340 0.001 0.000 0.200 30 Q C 0.205 176.326 176.000 0.201 0.000 0.978 30 Q CA 1.087 56.933 55.803 0.072 0.000 0.833 30 Q CB -0.067 28.535 28.738 -0.227 0.000 0.895 30 Q HN 0.560 nan 8.270 nan 0.000 0.427 31 V N 1.667 121.621 119.914 0.067 0.000 2.530 31 V HA 0.242 4.362 4.120 0.001 0.000 0.282 31 V C 0.058 176.092 176.094 -0.100 0.000 1.048 31 V CA -0.610 61.704 62.300 0.024 0.000 0.997 31 V CB 0.948 32.751 31.823 -0.033 0.000 0.987 31 V HN 0.275 nan 8.190 nan 0.000 0.477 32 A N 4.496 127.108 122.820 -0.348 0.000 2.540 32 A HA 0.179 4.500 4.320 0.001 0.000 0.239 32 A C 0.424 177.827 177.584 -0.300 0.000 1.061 32 A CA -0.079 51.528 52.037 -0.717 0.000 0.758 32 A CB -0.147 18.490 19.000 -0.604 0.000 0.991 32 A HN 0.885 nan 8.150 nan 0.000 0.502 33 E N 1.907 121.962 120.200 -0.241 0.000 1.963 33 E HA 0.456 4.807 4.350 0.001 0.000 0.274 33 E C 0.777 177.317 176.600 -0.100 0.000 1.061 33 E CA 0.539 56.866 56.400 -0.120 0.000 0.847 33 E CB 0.390 30.047 29.700 -0.073 0.000 1.083 33 E HN 1.275 nan 8.360 nan 0.000 0.402 34 G N 2.368 111.117 108.800 -0.085 0.000 2.660 34 G HA2 -0.178 3.782 3.960 0.001 0.000 0.215 34 G HA3 -0.178 3.782 3.960 0.001 0.000 0.215 34 G C 0.326 175.190 174.900 -0.060 0.000 1.345 34 G CA -0.799 44.265 45.100 -0.060 0.000 0.877 34 G HN 0.669 nan 8.290 nan 0.000 0.549 35 G N -0.063 108.715 108.800 -0.037 0.000 2.588 35 G HA2 0.643 4.604 3.960 0.001 0.000 0.278 35 G HA3 0.643 4.604 3.960 0.001 0.000 0.278 35 G C -2.142 172.749 174.900 -0.014 0.000 1.307 35 G CA -0.152 44.934 45.100 -0.023 0.000 1.016 35 G HN 0.702 nan 8.290 nan 0.000 0.503 36 P HA 0.160 nan 4.420 nan 0.000 0.264 36 P C -0.400 176.932 177.300 0.054 0.000 1.183 36 P CA 0.394 63.516 63.100 0.036 0.000 0.763 36 P CB 0.495 32.238 31.700 0.072 0.000 0.807 37 K N 0.608 121.043 120.400 0.059 0.000 2.400 37 K HA 0.629 4.950 4.320 0.001 0.000 0.246 37 K C -1.210 175.443 176.600 0.088 0.000 0.995 37 K CA -1.191 55.125 56.287 0.047 0.000 0.840 37 K CB 1.136 33.637 32.500 0.002 0.000 1.293 37 K HN -0.021 nan 8.250 nan 0.000 0.445 38 V N 2.151 122.082 119.914 0.029 0.000 2.353 38 V HA 0.127 4.248 4.120 0.001 0.000 0.264 38 V C -0.401 175.657 176.094 -0.061 0.000 1.049 38 V CA -0.772 61.531 62.300 0.005 0.000 0.896 38 V CB 0.993 32.777 31.823 -0.065 0.000 1.025 38 V HN 0.487 nan 8.190 nan 0.000 0.475 39 V N 5.271 125.142 119.914 -0.071 0.000 2.385 39 V HA 0.315 4.435 4.120 0.001 0.000 0.269 39 V C 0.273 176.187 176.094 -0.301 0.000 1.043 39 V CA -0.571 61.614 62.300 -0.193 0.000 0.906 39 V CB 0.937 32.695 31.823 -0.108 0.000 0.995 39 V HN 0.874 nan 8.190 nan 0.000 0.467 40 E N 4.541 124.476 120.200 -0.441 0.000 2.156 40 E HA 0.628 4.978 4.350 0.001 0.000 0.279 40 E C -1.329 174.922 176.600 -0.582 0.000 0.965 40 E CA -0.228 55.968 56.400 -0.339 0.000 0.789 40 E CB 1.523 31.101 29.700 -0.203 0.000 1.098 40 E HN 0.559 nan 8.360 nan 0.000 0.397 41 F N 0.541 120.447 119.950 -0.073 0.000 2.563 41 F HA 0.459 4.986 4.527 0.001 0.000 0.316 41 F C 0.117 175.902 175.800 -0.025 0.000 1.076 41 F CA -0.764 57.200 58.000 -0.058 0.000 0.921 41 F CB 2.406 41.371 39.000 -0.058 0.000 1.209 41 F HN 0.152 nan 8.300 nan 0.000 0.462 42 T N 3.563 118.222 114.554 0.174 0.000 2.881 42 T HA 0.659 5.009 4.350 0.001 0.000 0.290 42 T C -0.660 174.118 174.700 0.129 0.000 1.000 42 T CA -0.676 61.497 62.100 0.121 0.000 0.978 42 T CB 1.270 70.181 68.868 0.071 0.000 0.997 42 T HN 0.408 nan 8.240 nan 0.000 0.443 43 M N 2.823 122.498 119.600 0.125 0.000 2.327 43 M HA 0.479 4.960 4.480 0.001 0.000 0.298 43 M C -1.032 175.351 176.300 0.138 0.000 1.065 43 M CA -1.006 54.379 55.300 0.142 0.000 0.916 43 M CB 2.478 35.178 32.600 0.166 0.000 1.630 43 M HN 0.246 nan 8.290 nan 0.000 0.442 44 V N 4.142 124.125 119.914 0.114 0.000 2.481 44 V HA 0.441 4.561 4.120 0.001 0.000 0.286 44 V C 0.016 176.146 176.094 0.060 0.000 1.042 44 V CA -0.568 61.780 62.300 0.080 0.000 0.928 44 V CB 1.699 33.556 31.823 0.057 0.000 0.986 44 V HN 0.691 nan 8.190 nan 0.000 0.462 45 I N 4.703 125.273 120.570 -0.000 0.000 2.371 45 I HA 0.304 4.475 4.170 0.001 0.000 0.290 45 I C 0.153 176.195 176.117 -0.125 0.000 1.028 45 I CA -0.066 61.152 61.300 -0.138 0.000 1.345 45 I CB 0.695 38.511 38.000 -0.306 0.000 1.407 45 I HN 0.552 nan 8.210 nan 0.000 0.501 46 E N 6.807 126.927 120.200 -0.133 0.000 2.155 46 E HA 0.296 4.646 4.350 0.001 0.000 0.264 46 E C -0.951 175.575 176.600 -0.123 0.000 0.886 46 E CA -0.550 55.796 56.400 -0.090 0.000 0.752 46 E CB 1.514 31.190 29.700 -0.039 0.000 1.133 46 E HN 0.515 nan 8.360 nan 0.000 0.414 47 E N 3.298 123.444 120.200 -0.090 0.000 2.180 47 E HA 0.188 4.539 4.350 0.001 0.000 0.283 47 E C -0.006 176.578 176.600 -0.026 0.000 1.061 47 E CA -0.120 56.244 56.400 -0.059 0.000 0.861 47 E CB 0.765 30.467 29.700 0.003 0.000 1.056 47 E HN 0.330 nan 8.360 nan 0.000 0.407 48 K N 1.924 122.296 120.400 -0.046 0.000 2.546 48 K HA 0.373 4.693 4.320 0.001 0.000 0.264 48 K C -0.994 175.528 176.600 -0.130 0.000 0.937 48 K CA -1.034 55.217 56.287 -0.061 0.000 0.833 48 K CB 1.577 34.044 32.500 -0.055 0.000 1.378 48 K HN 0.072 nan 8.250 nan 0.000 0.432 49 K N 2.493 122.782 120.400 -0.184 0.000 2.350 49 K HA 0.251 4.571 4.320 0.001 0.000 0.279 49 K C 0.116 176.596 176.600 -0.201 0.000 1.027 49 K CA -0.250 55.861 56.287 -0.293 0.000 0.969 49 K CB 0.324 32.651 32.500 -0.290 0.000 0.954 49 K HN 0.591 nan 8.250 nan 0.000 0.474 50 I N -0.983 119.449 120.570 -0.231 0.000 2.646 50 I HA 0.439 4.609 4.170 0.001 0.000 0.299 50 I C -0.641 175.341 176.117 -0.224 0.000 1.036 50 I CA -1.288 59.900 61.300 -0.188 0.000 1.074 50 I CB 1.915 39.821 38.000 -0.157 0.000 1.258 50 I HN 0.075 nan 8.210 nan 0.000 0.430 51 V N 5.849 125.660 119.914 -0.171 0.000 2.370 51 V HA 0.284 4.404 4.120 0.001 0.000 0.279 51 V C 0.897 176.883 176.094 -0.180 0.000 1.029 51 V CA -0.345 61.850 62.300 -0.174 0.000 0.870 51 V CB 1.342 33.096 31.823 -0.115 0.000 0.984 51 V HN 0.848 nan 8.190 nan 0.000 0.451 52 I N 0.530 120.946 120.570 -0.257 0.000 4.057 52 I HA 0.443 4.613 4.170 0.001 0.000 0.334 52 I C 0.209 176.225 176.117 -0.169 0.000 1.308 52 I CA -0.013 61.137 61.300 -0.250 0.000 1.125 52 I CB 0.563 38.292 38.000 -0.451 0.000 1.034 52 I HN 0.662 nan 8.210 nan 0.000 0.401 53 D N -0.321 119.997 120.400 -0.137 0.000 2.664 53 D HA 0.120 4.760 4.640 0.001 0.000 0.292 53 D C -0.067 176.218 176.300 -0.026 0.000 1.214 53 D CA -0.268 53.709 54.000 -0.039 0.000 0.932 53 D CB 0.518 41.350 40.800 0.052 0.000 1.420 53 D HN 0.037 nan 8.370 nan 0.000 0.471 54 D N -0.855 119.547 120.400 0.003 0.000 2.363 54 D HA 0.086 4.727 4.640 0.001 0.000 0.226 54 D C 1.272 177.581 176.300 0.016 0.000 1.020 54 D CA 0.567 54.570 54.000 0.005 0.000 0.892 54 D CB -0.344 40.463 40.800 0.010 0.000 0.900 54 D HN 0.437 nan 8.370 nan 0.000 0.531 55 A N -0.139 122.701 122.820 0.033 0.000 2.278 55 A HA 0.549 4.869 4.320 0.001 0.000 0.212 55 A C 1.908 179.510 177.584 0.031 0.000 1.213 55 A CA 0.328 52.396 52.037 0.052 0.000 0.840 55 A CB -0.688 18.380 19.000 0.113 0.000 0.866 55 A HN 0.527 nan 8.150 nan 0.000 0.489 56 G N -0.771 108.024 108.800 -0.007 0.000 2.148 56 G HA2 -0.249 3.711 3.960 0.001 0.000 0.254 56 G HA3 -0.249 3.711 3.960 0.001 0.000 0.254 56 G C 0.363 175.229 174.900 -0.056 0.000 0.981 56 G CA 0.424 45.506 45.100 -0.031 0.000 0.670 56 G HN 0.625 nan 8.290 nan 0.000 0.528 57 T N 1.275 115.780 114.554 -0.083 0.000 2.908 57 T HA 0.384 4.735 4.350 0.001 0.000 0.301 57 T C 0.436 174.990 174.700 -0.243 0.000 1.019 57 T CA 0.676 62.674 62.100 -0.169 0.000 1.152 57 T CB 1.025 69.658 68.868 -0.392 0.000 0.966 57 T HN 0.503 nan 8.240 nan 0.000 0.540 58 E N 1.399 121.483 120.200 -0.194 0.000 2.202 58 E HA 0.610 4.960 4.350 0.001 0.000 0.272 58 E C -0.910 175.528 176.600 -0.271 0.000 0.951 58 E CA -0.896 55.370 56.400 -0.223 0.000 0.813 58 E CB 1.870 31.481 29.700 -0.148 0.000 1.151 58 E HN 0.247 nan 8.360 nan 0.000 0.398 59 V N 2.223 121.912 119.914 -0.374 0.000 2.656 59 V HA 0.131 4.251 4.120 0.001 0.000 0.307 59 V C -0.553 175.366 176.094 -0.292 0.000 1.051 59 V CA -0.820 61.252 62.300 -0.380 0.000 0.893 59 V CB 1.775 33.102 31.823 -0.827 0.000 0.999 59 V HN 0.699 nan 8.190 nan 0.000 0.426 60 H N 3.641 122.627 119.070 -0.140 0.000 3.067 60 H HA 0.401 4.957 4.556 0.001 0.000 0.265 60 H C 0.432 175.658 175.328 -0.170 0.000 1.234 60 H CA 0.114 56.094 56.048 -0.113 0.000 1.452 60 H CB 0.942 30.673 29.762 -0.053 0.000 1.527 60 H HN 0.783 nan 8.280 nan 0.000 0.486 61 A N 4.199 126.950 122.820 -0.114 0.000 2.351 61 A HA 0.414 4.734 4.320 0.001 0.000 0.257 61 A C 0.384 177.887 177.584 -0.136 0.000 1.087 61 A CA -0.400 51.575 52.037 -0.103 0.000 0.798 61 A CB 0.442 19.398 19.000 -0.075 0.000 1.033 61 A HN 0.731 nan 8.150 nan 0.000 0.488 62 M N 2.238 121.729 119.600 -0.182 0.000 2.006 62 M HA 0.456 4.937 4.480 0.001 0.000 0.314 62 M C -0.249 175.872 176.300 -0.299 0.000 0.926 62 M CA 0.063 55.196 55.300 -0.278 0.000 0.906 62 M CB 1.644 34.038 32.600 -0.343 0.000 1.422 62 M HN 0.717 nan 8.290 nan 0.000 0.397 63 A N 3.171 125.834 122.820 -0.261 0.000 2.285 63 A HA 0.737 5.057 4.320 0.001 0.000 0.310 63 A C -0.829 176.682 177.584 -0.122 0.000 1.266 63 A CA -0.535 51.418 52.037 -0.140 0.000 0.832 63 A CB 0.280 19.256 19.000 -0.040 0.000 1.163 63 A HN 0.663 nan 8.150 nan 0.000 0.499 64 F N 2.266 122.227 119.950 0.018 0.000 2.590 64 F HA 0.074 4.602 4.527 0.001 0.000 0.389 64 F C 1.459 177.302 175.800 0.071 0.000 1.049 64 F CA 1.468 59.502 58.000 0.056 0.000 1.199 64 F CB 0.010 39.108 39.000 0.163 0.000 1.058 64 F HN 0.853 nan 8.300 nan 0.000 0.556 65 N N 1.955 120.796 118.700 0.235 0.000 2.753 65 N HA -0.220 4.520 4.740 0.001 0.000 0.251 65 N C 0.989 176.570 175.510 0.119 0.000 1.097 65 N CA 1.336 54.486 53.050 0.168 0.000 0.786 65 N CB -1.100 37.505 38.487 0.196 0.000 1.137 65 N HN 1.144 nan 8.380 nan 0.000 0.566 66 G N -2.314 106.535 108.800 0.082 0.000 2.162 66 G HA2 -0.306 3.654 3.960 0.001 0.000 0.260 66 G HA3 -0.306 3.654 3.960 0.001 0.000 0.260 66 G C 0.145 175.079 174.900 0.056 0.000 0.976 66 G CA 1.492 46.620 45.100 0.047 0.000 0.655 66 G HN 1.363 nan 8.290 nan 0.000 0.533 67 T N -2.934 111.675 114.554 0.093 0.000 2.924 67 T HA 0.731 5.081 4.350 0.001 0.000 0.291 67 T C -0.638 174.117 174.700 0.093 0.000 1.045 67 T CA -0.532 61.621 62.100 0.088 0.000 1.015 67 T CB 3.031 71.964 68.868 0.109 0.000 1.103 67 T HN 0.823 nan 8.240 nan 0.000 0.496 68 V N 3.698 123.652 119.914 0.067 0.000 2.376 68 V HA 0.478 4.598 4.120 0.001 0.000 0.287 68 V C -2.160 173.937 176.094 0.006 0.000 1.015 68 V CA -1.843 60.493 62.300 0.059 0.000 0.834 68 V CB 1.400 33.280 31.823 0.095 0.000 1.001 68 V HN 0.841 nan 8.190 nan 0.000 0.428 69 P HA 0.230 nan 4.420 nan 0.000 0.276 69 P C 0.431 177.817 177.300 0.143 0.000 1.261 69 P CA 0.025 63.143 63.100 0.030 0.000 0.800 69 P CB 0.930 32.611 31.700 -0.031 0.000 1.066 70 G N 0.890 109.820 108.800 0.217 0.000 2.690 70 G HA2 0.211 4.171 3.960 0.001 0.000 0.239 70 G HA3 0.211 4.171 3.960 0.001 0.000 0.239 70 G C -2.250 172.846 174.900 0.325 0.000 1.233 70 G CA -0.701 44.595 45.100 0.326 0.000 0.847 70 G HN 0.427 nan 8.290 nan 0.000 0.588 71 P HA 0.137 nan 4.420 nan 0.000 0.274 71 P C -0.323 177.093 177.300 0.194 0.000 1.231 71 P CA -0.630 62.637 63.100 0.278 0.000 0.790 71 P CB 1.112 32.956 31.700 0.240 0.000 0.951 72 L N 3.026 124.287 121.223 0.064 0.000 2.361 72 L HA 0.219 4.559 4.340 0.001 0.000 0.278 72 L C 0.251 177.111 176.870 -0.016 0.000 1.113 72 L CA 0.327 55.067 54.840 -0.167 0.000 0.849 72 L CB -0.313 41.539 42.059 -0.345 0.000 1.155 72 L HN 0.288 nan 8.230 nan 0.000 0.452 73 M N 5.360 124.909 119.600 -0.085 0.000 2.209 73 M HA 0.417 4.897 4.480 0.001 0.000 0.355 73 M C -0.895 175.378 176.300 -0.045 0.000 1.171 73 M CA -0.608 54.573 55.300 -0.198 0.000 1.069 73 M CB 1.513 33.625 32.600 -0.814 0.000 1.622 73 M HN 0.266 nan 8.290 nan 0.000 0.459 74 V N 4.710 124.786 119.914 0.271 0.000 2.409 74 V HA 0.657 4.778 4.120 0.001 0.000 0.291 74 V C -0.071 176.180 176.094 0.261 0.000 1.020 74 V CA -0.729 61.603 62.300 0.054 0.000 0.848 74 V CB 1.392 32.983 31.823 -0.387 0.000 0.990 74 V HN 0.771 nan 8.190 nan 0.000 0.430 75 V N 1.963 121.934 119.914 0.095 0.000 3.119 75 V HA 0.760 4.881 4.120 0.001 0.000 0.311 75 V C -0.918 175.148 176.094 -0.046 0.000 1.259 75 V CA -0.830 61.541 62.300 0.119 0.000 1.067 75 V CB 2.267 34.144 31.823 0.089 0.000 1.123 75 V HN 0.809 nan 8.190 nan 0.000 0.463 76 H N -0.497 118.602 119.070 0.049 0.000 2.670 76 H HA 0.536 5.092 4.556 0.001 0.000 0.361 76 H C -0.287 175.045 175.328 0.007 0.000 1.169 76 H CA -0.367 55.706 56.048 0.041 0.000 1.198 76 H CB 1.314 31.097 29.762 0.035 0.000 1.700 76 H HN 0.886 nan 8.280 nan 0.000 0.542 77 Q N 1.255 121.141 119.800 0.144 0.000 2.269 77 Q HA -0.102 4.239 4.340 0.001 0.000 0.300 77 Q C -0.389 175.616 176.000 0.008 0.000 1.070 77 Q CA 0.685 56.528 55.803 0.067 0.000 0.957 77 Q CB 0.133 28.924 28.738 0.088 0.000 1.131 77 Q HN 0.717 nan 8.270 nan 0.000 0.377 78 D N 1.659 122.009 120.400 -0.083 0.000 2.911 78 D HA -0.164 4.476 4.640 0.001 0.000 0.199 78 D C -0.809 175.337 176.300 -0.257 0.000 1.041 78 D CA 1.109 55.001 54.000 -0.181 0.000 1.013 78 D CB -0.596 40.145 40.800 -0.097 0.000 1.093 78 D HN 0.602 nan 8.370 nan 0.000 0.431 79 D N -0.640 119.659 120.400 -0.169 0.000 2.371 79 D HA 0.194 4.834 4.640 0.001 0.000 0.242 79 D C 0.474 176.541 176.300 -0.388 0.000 1.218 79 D CA 0.305 54.218 54.000 -0.146 0.000 0.945 79 D CB 0.219 41.004 40.800 -0.025 0.000 1.137 79 D HN 0.071 nan 8.370 nan 0.000 0.464 80 Y N 0.024 120.228 120.300 -0.160 0.000 2.360 80 Y HA 0.365 4.915 4.550 0.000 0.000 0.337 80 Y C 0.289 175.988 175.900 -0.336 0.000 1.039 80 Y CA -0.770 57.170 58.100 -0.267 0.000 1.109 80 Y CB 1.213 39.563 38.460 -0.183 0.000 1.201 80 Y HN 0.112 nan 8.280 nan 0.000 0.458 81 L N 3.784 124.684 121.223 -0.538 0.000 2.264 81 L HA 0.441 4.781 4.340 0.001 0.000 0.289 81 L C -0.544 176.111 176.870 -0.358 0.000 1.044 81 L CA -0.349 54.198 54.840 -0.488 0.000 0.807 81 L CB 0.817 42.317 42.059 -0.932 0.000 1.192 81 L HN 0.715 nan 8.230 nan 0.000 0.425 82 E N 5.104 125.249 120.200 -0.091 0.000 2.141 82 E HA 0.298 4.648 4.350 0.001 0.000 0.259 82 E C -1.553 175.080 176.600 0.054 0.000 0.883 82 E CA -0.795 55.581 56.400 -0.040 0.000 0.744 82 E CB 1.473 31.146 29.700 -0.045 0.000 1.150 82 E HN 0.513 nan 8.360 nan 0.000 0.420 83 L N 4.178 125.443 121.223 0.070 0.000 2.282 83 L HA 0.438 4.778 4.340 0.001 0.000 0.288 83 L C -0.752 176.184 176.870 0.111 0.000 1.033 83 L CA -0.043 54.878 54.840 0.135 0.000 0.807 83 L CB 1.777 43.945 42.059 0.182 0.000 1.209 83 L HN 0.365 nan 8.230 nan 0.000 0.423 84 T N 6.559 121.174 114.554 0.102 0.000 2.728 84 T HA 0.453 4.803 4.350 0.001 0.000 0.296 84 T C -0.565 174.197 174.700 0.103 0.000 0.940 84 T CA -0.042 62.109 62.100 0.086 0.000 1.013 84 T CB 0.446 69.350 68.868 0.061 0.000 0.912 84 T HN 0.455 nan 8.240 nan 0.000 0.484 85 L N 5.578 126.867 121.223 0.110 0.000 2.313 85 L HA 0.675 5.015 4.340 0.001 0.000 0.283 85 L C -1.137 175.799 176.870 0.111 0.000 1.013 85 L CA -0.541 54.378 54.840 0.130 0.000 0.816 85 L CB 0.891 43.047 42.059 0.162 0.000 1.236 85 L HN 0.593 nan 8.230 nan 0.000 0.419 86 I N 4.602 125.234 120.570 0.105 0.000 2.418 86 I HA 0.376 4.547 4.170 0.001 0.000 0.287 86 I C -0.510 175.650 176.117 0.072 0.000 1.008 86 I CA -0.500 60.848 61.300 0.080 0.000 1.104 86 I CB 1.697 39.737 38.000 0.065 0.000 1.264 86 I HN 0.537 nan 8.210 nan 0.000 0.438 87 N N 8.715 127.460 118.700 0.075 0.000 2.699 87 N HA 0.368 5.109 4.740 0.001 0.000 0.232 87 N C -2.611 172.938 175.510 0.066 0.000 1.027 87 N CA -2.205 50.892 53.050 0.079 0.000 0.920 87 N CB 0.988 39.552 38.487 0.129 0.000 1.148 87 N HN 0.180 nan 8.380 nan 0.000 0.509 88 P HA 0.049 nan 4.420 nan 0.000 0.270 88 P C 0.351 177.679 177.300 0.046 0.000 1.223 88 P CA 0.046 63.171 63.100 0.041 0.000 0.785 88 P CB 0.759 32.477 31.700 0.031 0.000 0.923 89 E N 0.131 120.354 120.200 0.039 0.000 2.267 89 E HA -0.191 4.160 4.350 0.001 0.000 0.197 89 E C 1.151 177.773 176.600 0.037 0.000 0.998 89 E CA 1.691 58.113 56.400 0.037 0.000 0.830 89 E CB -1.165 28.553 29.700 0.029 0.000 0.751 89 E HN 0.495 nan 8.360 nan 0.000 0.491 90 T N -1.779 112.796 114.554 0.035 0.000 3.072 90 T HA -0.020 4.331 4.350 0.001 0.000 0.266 90 T C 0.717 175.441 174.700 0.041 0.000 1.127 90 T CA 0.074 62.194 62.100 0.034 0.000 1.107 90 T CB -0.249 68.636 68.868 0.027 0.000 0.910 90 T HN -0.021 nan 8.240 nan 0.000 0.513 91 N N 1.923 120.654 118.700 0.052 0.000 2.445 91 N HA 0.299 5.039 4.740 0.001 0.000 0.264 91 N C 1.385 176.941 175.510 0.075 0.000 1.227 91 N CA 0.400 53.495 53.050 0.075 0.000 0.963 91 N CB 1.472 40.026 38.487 0.112 0.000 1.188 91 N HN 0.459 nan 8.380 nan 0.000 0.491 92 T N -2.907 111.697 114.554 0.084 0.000 2.969 92 T HA 0.338 4.689 4.350 0.001 0.000 0.250 92 T C 0.685 175.408 174.700 0.039 0.000 1.021 92 T CA 0.123 62.257 62.100 0.057 0.000 1.003 92 T CB 0.048 68.948 68.868 0.053 0.000 1.040 92 T HN 0.218 nan 8.240 nan 0.000 0.492 93 L N 1.453 122.694 121.223 0.030 0.000 2.319 93 L HA 0.603 4.944 4.340 0.001 0.000 0.267 93 L C 0.216 176.952 176.870 -0.224 0.000 1.011 93 L CA -1.404 53.378 54.840 -0.097 0.000 0.818 93 L CB 1.795 43.757 42.059 -0.163 0.000 1.316 93 L HN 0.121 nan 8.230 nan 0.000 0.432 94 M N 2.143 121.623 119.600 -0.199 0.000 2.238 94 M HA 0.221 4.702 4.480 0.001 0.000 0.347 94 M C -0.946 175.110 176.300 -0.407 0.000 1.173 94 M CA 0.564 55.755 55.300 -0.182 0.000 1.147 94 M CB 0.057 32.602 32.600 -0.093 0.000 1.547 94 M HN 0.551 nan 8.290 nan 0.000 0.455 95 H N 2.741 121.835 119.070 0.040 0.000 2.946 95 H HA 0.577 5.133 4.556 0.001 0.000 0.365 95 H C -0.940 174.404 175.328 0.026 0.000 1.197 95 H CA -0.727 55.335 56.048 0.023 0.000 1.131 95 H CB 1.875 31.649 29.762 0.020 0.000 1.849 95 H HN 0.777 nan 8.280 nan 0.000 0.555 96 N N 0.363 119.172 118.700 0.182 0.000 3.439 96 N HA 0.397 5.138 4.740 0.001 0.000 0.313 96 N C -1.500 174.141 175.510 0.218 0.000 1.598 96 N CA -0.724 52.419 53.050 0.155 0.000 0.830 96 N CB 1.850 40.383 38.487 0.077 0.000 1.849 96 N HN 0.622 nan 8.380 nan 0.000 0.598 97 I N -0.636 120.009 120.570 0.125 0.000 2.607 97 I HA 0.391 4.562 4.170 0.001 0.000 0.290 97 I C -1.804 174.236 176.117 -0.128 0.000 1.129 97 I CA -0.503 60.796 61.300 -0.001 0.000 1.042 97 I CB 1.734 39.639 38.000 -0.157 0.000 1.242 97 I HN 0.390 nan 8.210 nan 0.000 0.421 98 D N 7.455 127.684 120.400 -0.285 0.000 2.408 98 D HA 0.341 4.982 4.640 0.001 0.000 0.243 98 D C -1.234 174.818 176.300 -0.414 0.000 1.075 98 D CA 0.084 53.917 54.000 -0.278 0.000 0.832 98 D CB 1.722 42.332 40.800 -0.318 0.000 1.162 98 D HN 0.192 nan 8.370 nan 0.000 0.515 99 F N 1.393 121.194 119.950 -0.248 0.000 2.391 99 F HA 0.197 4.724 4.527 0.001 0.000 0.359 99 F C 1.967 177.660 175.800 -0.178 0.000 1.122 99 F CA -0.498 57.335 58.000 -0.278 0.000 1.120 99 F CB 0.928 39.555 39.000 -0.621 0.000 1.142 99 F HN 0.450 nan 8.300 nan 0.000 0.483 100 H N 1.915 120.990 119.070 0.007 0.000 2.489 100 H HA -0.148 4.408 4.556 0.001 0.000 0.295 100 H C 1.937 177.213 175.328 -0.086 0.000 1.082 100 H CA 0.622 56.702 56.048 0.053 0.000 1.295 100 H CB 0.415 30.307 29.762 0.216 0.000 1.380 100 H HN 0.764 nan 8.280 nan 0.000 0.548 101 A N 1.092 123.758 122.820 -0.257 0.000 2.066 101 A HA 0.208 4.528 4.320 0.001 0.000 0.218 101 A C 1.474 178.688 177.584 -0.616 0.000 1.157 101 A CA 0.648 52.121 52.037 -0.941 0.000 0.670 101 A CB -0.081 18.405 19.000 -0.858 0.000 0.804 101 A HN 0.338 nan 8.150 nan 0.000 0.453 102 A N -0.963 121.463 122.820 -0.656 0.000 2.264 102 A HA 0.623 4.944 4.320 0.001 0.000 0.304 102 A C -0.049 177.367 177.584 -0.281 0.000 1.100 102 A CA -0.145 51.475 52.037 -0.696 0.000 0.839 102 A CB 0.484 18.770 19.000 -1.190 0.000 1.121 102 A HN 0.167 nan 8.150 nan 0.000 0.496 103 T N 0.422 114.879 114.554 -0.161 0.000 2.847 103 T HA 0.676 5.026 4.350 0.001 0.000 0.291 103 T C -0.043 174.633 174.700 -0.040 0.000 0.998 103 T CA 0.495 62.551 62.100 -0.072 0.000 0.967 103 T CB 0.952 69.800 68.868 -0.033 0.000 0.954 103 T HN 2.205 nan 8.240 nan 0.000 0.441 104 G N 1.864 110.645 108.800 -0.031 0.000 2.576 104 G HA2 0.421 4.381 3.960 0.001 0.000 0.686 104 G HA3 0.421 4.381 3.960 0.001 0.000 0.686 104 G C 0.164 175.059 174.900 -0.009 0.000 1.242 104 G CA -0.271 44.824 45.100 -0.010 0.000 0.819 104 G HN 1.808 nan 8.290 nan 0.000 0.655 105 A N -0.114 122.708 122.820 0.004 0.000 2.640 105 A HA 0.090 4.411 4.320 0.001 0.000 0.300 105 A C 1.548 179.135 177.584 0.006 0.000 1.499 105 A CA 1.619 53.662 52.037 0.010 0.000 0.759 105 A CB -1.847 17.165 19.000 0.019 0.000 1.048 105 A HN 2.590 nan 8.150 nan 0.000 0.450 106 L N -3.981 117.243 121.223 0.002 0.000 4.232 106 L HA -0.278 4.062 4.340 0.001 0.000 0.415 106 L C 1.616 178.482 176.870 -0.007 0.000 1.168 106 L CA 0.913 55.755 54.840 0.004 0.000 0.966 106 L CB -1.842 40.227 42.059 0.015 0.000 2.052 106 L HN 2.430 nan 8.230 nan 0.000 0.887 107 G N -1.957 106.826 108.800 -0.028 0.000 2.157 107 G HA2 0.102 4.062 3.960 0.001 0.000 0.248 107 G HA3 0.102 4.062 3.960 0.001 0.000 0.248 107 G C 1.041 175.920 174.900 -0.034 0.000 0.979 107 G CA 0.533 45.598 45.100 -0.059 0.000 0.650 107 G HN 1.717 nan 8.290 nan 0.000 0.529 108 G N -1.732 107.068 108.800 0.001 0.000 2.284 108 G HA2 0.167 4.128 3.960 0.001 0.000 0.201 108 G HA3 0.167 4.128 3.960 0.001 0.000 0.201 108 G C 1.848 176.781 174.900 0.054 0.000 0.998 108 G CA 1.096 46.230 45.100 0.057 0.000 0.651 108 G HN 1.781 nan 8.290 nan 0.000 0.489 109 G N 0.927 109.740 108.800 0.022 0.000 2.432 109 G HA2 0.214 4.175 3.960 0.001 0.000 0.219 109 G HA3 0.214 4.175 3.960 0.001 0.000 0.219 109 G C 1.732 176.650 174.900 0.030 0.000 1.135 109 G CA 1.818 46.931 45.100 0.022 0.000 0.767 109 G HN 1.432 nan 8.290 nan 0.000 0.550 110 G N 0.331 109.147 108.800 0.027 0.000 2.509 110 G HA2 0.022 3.983 3.960 0.001 0.000 0.218 110 G HA3 0.022 3.983 3.960 0.001 0.000 0.218 110 G C 1.471 176.390 174.900 0.032 0.000 1.124 110 G CA 0.392 45.507 45.100 0.025 0.000 0.776 110 G HN 0.452 nan 8.290 nan 0.000 0.547 111 L N 0.619 121.867 121.223 0.042 0.000 2.693 111 L HA 0.208 4.548 4.340 0.001 0.000 0.235 111 L C 1.679 178.585 176.870 0.060 0.000 1.127 111 L CA 0.787 55.656 54.840 0.048 0.000 0.914 111 L CB 0.576 42.667 42.059 0.053 0.000 1.193 111 L HN 0.239 nan 8.230 nan 0.000 0.502 112 T N -4.957 109.637 114.554 0.066 0.000 3.288 112 T HA 0.213 4.563 4.350 0.001 0.000 0.293 112 T C 0.311 175.058 174.700 0.078 0.000 1.008 112 T CA -0.421 61.728 62.100 0.082 0.000 0.929 112 T CB -0.066 68.867 68.868 0.109 0.000 1.152 112 T HN 0.063 nan 8.240 nan 0.000 0.517 113 E N 2.675 122.908 120.200 0.055 0.000 2.159 113 E HA 0.320 4.670 4.350 0.001 0.000 0.272 113 E C 0.036 176.666 176.600 0.049 0.000 1.138 113 E CA -0.221 56.206 56.400 0.045 0.000 0.915 113 E CB 0.292 30.006 29.700 0.022 0.000 1.028 113 E HN 0.702 nan 8.360 nan 0.000 0.423 114 I N 0.597 121.207 120.570 0.067 0.000 2.406 114 I HA 0.401 4.571 4.170 0.001 0.000 0.290 114 I C -0.319 175.837 176.117 0.065 0.000 0.999 114 I CA -0.999 60.342 61.300 0.070 0.000 1.124 114 I CB 1.480 39.533 38.000 0.089 0.000 1.289 114 I HN 0.191 nan 8.210 nan 0.000 0.441 115 N N 5.900 124.627 118.700 0.046 0.000 2.381 115 N HA 0.353 5.093 4.740 0.001 0.000 0.254 115 N C -2.579 172.967 175.510 0.060 0.000 1.264 115 N CA -1.147 51.927 53.050 0.039 0.000 0.942 115 N CB 0.315 38.817 38.487 0.025 0.000 1.190 115 N HN 0.456 nan 8.380 nan 0.000 0.495 116 P HA 0.017 nan 4.420 nan 0.000 0.264 116 P C 0.605 177.934 177.300 0.049 0.000 1.183 116 P CA 0.868 64.007 63.100 0.065 0.000 0.763 116 P CB 0.388 32.121 31.700 0.056 0.000 0.807 117 G N 1.368 110.197 108.800 0.048 0.000 2.175 117 G HA2 -0.207 3.753 3.960 0.001 0.000 0.244 117 G HA3 -0.207 3.753 3.960 0.001 0.000 0.244 117 G C -0.074 174.849 174.900 0.040 0.000 0.982 117 G CA -0.232 44.891 45.100 0.039 0.000 0.641 117 G HN 0.558 nan 8.290 nan 0.000 0.527 118 E N 0.048 120.276 120.200 0.048 0.000 2.263 118 E HA 0.634 4.985 4.350 0.001 0.000 0.264 118 E C 0.074 176.708 176.600 0.056 0.000 0.923 118 E CA -0.789 55.639 56.400 0.048 0.000 0.802 118 E CB 1.558 31.286 29.700 0.047 0.000 1.228 118 E HN 0.498 nan 8.360 nan 0.000 0.417 119 K N -0.307 120.125 120.400 0.053 0.000 2.433 119 K HA 0.730 5.050 4.320 0.001 0.000 0.252 119 K C -0.940 175.695 176.600 0.059 0.000 1.015 119 K CA -0.728 55.595 56.287 0.060 0.000 0.860 119 K CB 2.402 34.934 32.500 0.053 0.000 1.359 119 K HN 0.400 nan 8.250 nan 0.000 0.452 120 T N 0.249 114.844 114.554 0.068 0.000 2.853 120 T HA 0.537 4.887 4.350 0.001 0.000 0.311 120 T C -1.742 173.000 174.700 0.070 0.000 1.307 120 T CA -0.833 61.307 62.100 0.066 0.000 1.019 120 T CB 0.992 69.905 68.868 0.076 0.000 1.264 120 T HN 0.575 nan 8.240 nan 0.000 0.497 121 I N 3.637 124.243 120.570 0.061 0.000 2.439 121 I HA 0.519 4.689 4.170 0.001 0.000 0.285 121 I C -1.134 175.022 176.117 0.065 0.000 1.021 121 I CA -0.922 60.414 61.300 0.059 0.000 1.091 121 I CB 1.819 39.841 38.000 0.036 0.000 1.242 121 I HN 0.391 nan 8.210 nan 0.000 0.439 122 L N 7.314 128.590 121.223 0.089 0.000 2.322 122 L HA 0.601 4.942 4.340 0.001 0.000 0.281 122 L C -0.532 176.386 176.870 0.079 0.000 1.014 122 L CA -0.188 54.715 54.840 0.104 0.000 0.815 122 L CB 1.473 43.633 42.059 0.168 0.000 1.247 122 L HN 0.594 nan 8.230 nan 0.000 0.421 123 R N 4.812 125.354 120.500 0.071 0.000 2.534 123 R HA 0.628 4.969 4.340 0.001 0.000 0.301 123 R C -1.798 174.576 176.300 0.122 0.000 0.961 123 R CA -0.558 55.561 56.100 0.032 0.000 0.871 123 R CB 1.179 31.479 30.300 0.000 0.000 1.170 123 R HN 0.667 nan 8.270 nan 0.000 0.446 124 F N 0.852 120.769 119.950 -0.055 0.000 2.599 124 F HA 0.514 5.041 4.527 0.000 0.000 0.311 124 F C -1.192 174.571 175.800 -0.062 0.000 1.076 124 F CA -1.254 56.710 58.000 -0.061 0.000 0.937 124 F CB 1.333 40.229 39.000 -0.173 0.000 1.282 124 F HN 0.288 nan 8.300 nan 0.000 0.460 125 K N 2.292 122.714 120.400 0.036 0.000 2.276 125 K HA 0.646 4.967 4.320 0.001 0.000 0.285 125 K C -0.375 176.145 176.600 -0.134 0.000 1.062 125 K CA -0.521 55.575 56.287 -0.318 0.000 0.918 125 K CB 1.118 33.435 32.500 -0.305 0.000 1.055 125 K HN 0.926 nan 8.250 nan 0.000 0.477 126 A N 4.038 126.679 122.820 -0.298 0.000 2.990 126 A HA 0.056 4.376 4.320 0.001 0.000 0.282 126 A C 1.091 178.618 177.584 -0.095 0.000 1.688 126 A CA -0.238 51.727 52.037 -0.119 0.000 1.391 126 A CB -0.668 18.235 19.000 -0.163 0.000 1.112 126 A HN 0.930 nan 8.150 nan 0.000 0.588 127 T N -1.158 113.358 114.554 -0.063 0.000 3.055 127 T HA 0.073 4.423 4.350 0.001 0.000 0.265 127 T C 0.636 175.343 174.700 0.011 0.000 1.111 127 T CA 0.892 62.967 62.100 -0.041 0.000 1.118 127 T CB -0.187 68.665 68.868 -0.028 0.000 0.909 127 T HN 0.518 nan 8.240 nan 0.000 0.501 128 K N 2.517 122.936 120.400 0.031 0.000 2.376 128 K HA 0.462 4.782 4.320 0.001 0.000 0.257 128 K C -3.070 173.681 176.600 0.251 0.000 0.939 128 K CA -2.502 53.870 56.287 0.143 0.000 0.809 128 K CB 2.204 34.831 32.500 0.212 0.000 1.121 128 K HN 0.072 nan 8.250 nan 0.000 0.425 129 P HA 0.291 nan 4.420 nan 0.000 0.280 129 P C -0.258 177.105 177.300 0.106 0.000 1.244 129 P CA -0.042 63.222 63.100 0.274 0.000 0.784 129 P CB 1.507 33.383 31.700 0.293 0.000 0.913 130 G N 1.023 109.781 108.800 -0.070 0.000 2.341 130 G HA2 0.346 4.307 3.960 0.001 0.000 0.293 130 G HA3 0.346 4.307 3.960 0.001 0.000 0.293 130 G C -1.159 173.368 174.900 -0.621 0.000 1.298 130 G CA -0.411 44.056 45.100 -1.056 0.000 0.868 130 G HN 0.482 nan 8.290 nan 0.000 0.540 131 V N -1.996 117.433 119.914 -0.808 0.000 2.481 131 V HA 0.916 5.036 4.120 0.001 0.000 0.286 131 V C -0.598 175.209 176.094 -0.479 0.000 1.042 131 V CA -0.878 61.210 62.300 -0.353 0.000 0.928 131 V CB 0.825 32.523 31.823 -0.208 0.000 0.986 131 V HN 0.736 nan 8.190 nan 0.000 0.462 132 F N 1.700 121.616 119.950 -0.057 0.000 2.581 132 F HA 0.608 5.136 4.527 0.001 0.000 0.311 132 F C 0.064 175.854 175.800 -0.017 0.000 1.113 132 F CA -0.998 57.011 58.000 0.015 0.000 0.935 132 F CB 2.222 41.266 39.000 0.074 0.000 1.232 132 F HN 0.417 nan 8.300 nan 0.000 0.445 133 V N 3.101 123.090 119.914 0.126 0.000 2.740 133 V HA 0.038 4.158 4.120 0.001 0.000 0.303 133 V C -0.647 175.326 176.094 -0.203 0.000 1.054 133 V CA -0.026 62.201 62.300 -0.122 0.000 1.106 133 V CB 0.348 32.052 31.823 -0.199 0.000 0.957 133 V HN 0.629 nan 8.190 nan 0.000 0.486 134 Y N 3.223 123.357 120.300 -0.275 0.000 2.485 134 Y HA 0.872 5.423 4.550 0.001 0.000 0.345 134 Y C -0.506 175.206 175.900 -0.313 0.000 0.998 134 Y CA -1.473 56.327 58.100 -0.501 0.000 1.059 134 Y CB 1.457 39.405 38.460 -0.853 0.000 1.234 134 Y HN 0.861 nan 8.280 nan 0.000 0.461 135 H N 0.116 119.117 119.070 -0.116 0.000 3.037 135 H HA 0.472 5.028 4.556 0.001 0.000 0.336 135 H C -1.540 173.912 175.328 0.207 0.000 1.323 135 H CA -1.533 54.569 56.048 0.089 0.000 1.159 135 H CB 0.710 30.473 29.762 0.002 0.000 1.882 135 H HN 1.142 nan 8.280 nan 0.000 0.535 136 C N 2.149 121.757 119.300 0.515 0.000 2.652 136 C HA 0.778 5.239 4.460 0.001 0.000 0.412 136 C C 0.634 175.825 174.990 0.335 0.000 1.294 136 C CA 0.695 59.929 59.018 0.359 0.000 2.127 136 C CB -1.111 26.811 27.740 0.304 0.000 2.691 136 C HN 1.021 nan 8.230 nan 0.000 0.615 137 A N 6.685 129.597 122.820 0.154 0.000 3.124 137 A HA 0.530 4.850 4.320 0.001 0.000 0.295 137 A C -2.984 174.604 177.584 0.008 0.000 1.199 137 A CA -0.682 51.437 52.037 0.137 0.000 0.845 137 A CB 0.312 19.439 19.000 0.211 0.000 1.381 137 A HN 0.706 nan 8.150 nan 0.000 0.537 138 P HA 0.380 nan 4.420 nan 0.000 0.282 138 P C -2.672 174.594 177.300 -0.056 0.000 1.262 138 P CA -1.173 61.838 63.100 -0.148 0.000 0.773 138 P CB 0.208 31.692 31.700 -0.360 0.000 0.879 139 P HA -0.085 nan 4.420 nan 0.000 0.259 139 P C 1.200 178.506 177.300 0.010 0.000 1.155 139 P CA 1.827 64.931 63.100 0.006 0.000 0.759 139 P CB -0.158 31.543 31.700 0.003 0.000 0.753 140 G N 3.093 111.914 108.800 0.034 0.000 2.234 140 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 140 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 140 G C 0.445 175.398 174.900 0.088 0.000 0.987 140 G CA 0.226 45.353 45.100 0.045 0.000 0.625 140 G HN 0.534 nan 8.290 nan 0.000 0.532 141 M N 0.858 120.524 119.600 0.110 0.000 3.181 141 M HA 0.280 4.760 4.480 0.001 0.000 0.422 141 M C 1.587 178.057 176.300 0.285 0.000 1.481 141 M CA -0.190 55.266 55.300 0.261 0.000 0.783 141 M CB 1.110 33.913 32.600 0.338 0.000 1.437 141 M HN 0.025 nan 8.290 nan 0.000 0.505 142 V N 1.986 122.012 119.914 0.186 0.000 2.216 142 V HA -0.134 3.986 4.120 0.001 0.000 0.243 142 V C -0.398 175.822 176.094 0.211 0.000 1.044 142 V CA 2.046 64.448 62.300 0.170 0.000 0.995 142 V CB -1.613 30.293 31.823 0.139 0.000 0.633 142 V HN 0.347 nan 8.190 nan 0.000 0.446 143 P HA -0.203 nan 4.420 nan 0.000 0.218 143 P C 1.430 178.873 177.300 0.238 0.000 1.149 143 P CA 1.652 64.836 63.100 0.140 0.000 0.817 143 P CB -0.183 31.559 31.700 0.069 0.000 0.785 144 W N 1.316 122.706 121.300 0.151 0.000 2.335 144 W HA -0.176 4.485 4.660 0.001 0.000 0.311 144 W C 2.513 179.157 176.519 0.208 0.000 1.213 144 W CA 1.662 59.120 57.345 0.190 0.000 1.274 144 W CB -1.269 28.389 29.460 0.329 0.000 1.148 144 W HN 0.105 nan 8.180 nan 0.000 0.498 145 H N -1.430 117.650 119.070 0.017 0.000 2.357 145 H HA -0.140 4.416 4.556 0.001 0.000 0.301 145 H C 2.182 177.479 175.328 -0.050 0.000 1.082 145 H CA 1.968 57.945 56.048 -0.118 0.000 1.342 145 H CB -0.510 29.262 29.762 0.017 0.000 1.389 145 H HN -0.007 nan 8.280 nan 0.000 0.511 146 V N 1.348 121.350 119.914 0.146 0.000 2.287 146 V HA -0.205 3.916 4.120 0.001 0.000 0.248 146 V C 2.709 178.824 176.094 0.035 0.000 1.053 146 V CA 1.782 64.118 62.300 0.059 0.000 1.027 146 V CB -0.553 31.236 31.823 -0.058 0.000 0.646 146 V HN 0.399 nan 8.190 nan 0.000 0.447 147 V N -2.737 117.222 119.914 0.074 0.000 3.573 147 V HA 0.117 4.237 4.120 0.001 0.000 0.270 147 V C 1.612 177.837 176.094 0.218 0.000 1.221 147 V CA 1.335 63.724 62.300 0.148 0.000 1.163 147 V CB -0.125 31.871 31.823 0.289 0.000 0.847 147 V HN 0.422 nan 8.190 nan 0.000 0.468 148 S N 1.000 116.729 115.700 0.048 0.000 2.671 148 S HA 0.458 4.928 4.470 0.001 0.000 0.220 148 S C 1.595 176.253 174.600 0.098 0.000 0.951 148 S CA 0.667 58.875 58.200 0.013 0.000 0.932 148 S CB 0.112 63.087 63.200 -0.374 0.000 0.777 148 S HN 1.355 nan 8.310 nan 0.000 0.508 149 G N 1.591 110.457 108.800 0.109 0.000 2.141 149 G HA2 -0.267 3.693 3.960 0.001 0.000 0.231 149 G HA3 -0.267 3.693 3.960 0.001 0.000 0.231 149 G C 0.227 175.152 174.900 0.042 0.000 0.984 149 G CA 0.073 45.217 45.100 0.074 0.000 0.660 149 G HN 0.499 nan 8.290 nan 0.000 0.525 150 M N 1.611 121.224 119.600 0.022 0.000 3.706 150 M HA 0.382 4.862 4.480 0.001 0.000 0.204 150 M C 0.378 176.870 176.300 0.319 0.000 1.455 150 M CA 0.277 55.603 55.300 0.043 0.000 1.659 150 M CB -0.705 31.836 32.600 -0.098 0.000 1.076 150 M HN 0.583 nan 8.290 nan 0.000 0.577 151 N N -0.454 118.413 118.700 0.279 0.000 2.591 151 N HA 0.879 5.619 4.740 0.001 0.000 0.263 151 N C -0.758 174.648 175.510 -0.173 0.000 1.308 151 N CA -0.905 52.204 53.050 0.099 0.000 0.837 151 N CB 1.455 39.949 38.487 0.012 0.000 1.548 151 N HN 0.145 nan 8.380 nan 0.000 0.493 152 G N -0.844 107.475 108.800 -0.801 0.000 2.772 152 G HA2 0.886 4.847 3.960 0.001 0.000 0.284 152 G HA3 0.886 4.847 3.960 0.001 0.000 0.284 152 G C -1.780 172.552 174.900 -0.946 0.000 1.217 152 G CA -0.314 44.245 45.100 -0.902 0.000 0.831 152 G HN 1.044 nan 8.290 nan 0.000 0.523 153 A N -0.984 121.346 122.820 -0.817 0.000 2.609 153 A HA 0.806 5.127 4.320 0.001 0.000 0.291 153 A C -1.054 176.470 177.584 -0.101 0.000 1.096 153 A CA -0.182 51.611 52.037 -0.408 0.000 0.684 153 A CB 1.221 19.983 19.000 -0.396 0.000 1.282 153 A HN 1.889 nan 8.150 nan 0.000 0.412 154 I N -1.677 118.936 120.570 0.072 0.000 2.892 154 I HA 0.859 5.029 4.170 0.001 0.000 0.306 154 I C -0.712 175.433 176.117 0.047 0.000 1.078 154 I CA -1.144 60.200 61.300 0.075 0.000 1.032 154 I CB 2.205 40.322 38.000 0.194 0.000 1.229 154 I HN 0.785 nan 8.210 nan 0.000 0.435 155 M N 5.016 124.614 119.600 -0.003 0.000 2.190 155 M HA 0.535 5.016 4.480 0.001 0.000 0.312 155 M C -1.832 174.507 176.300 0.065 0.000 0.990 155 M CA -0.690 54.630 55.300 0.033 0.000 0.927 155 M CB 1.766 34.337 32.600 -0.049 0.000 1.571 155 M HN 0.543 nan 8.290 nan 0.000 0.427 156 V N 6.876 126.894 119.914 0.174 0.000 2.277 156 V HA 0.319 4.440 4.120 0.001 0.000 0.269 156 V C -0.020 176.183 176.094 0.181 0.000 1.036 156 V CA -0.573 61.810 62.300 0.138 0.000 0.821 156 V CB 0.539 32.475 31.823 0.188 0.000 1.052 156 V HN 0.824 nan 8.190 nan 0.000 0.462 157 L N 7.033 128.240 121.223 -0.027 0.000 2.439 157 L HA 0.334 4.675 4.340 0.001 0.000 0.269 157 L C -2.077 174.822 176.870 0.048 0.000 1.179 157 L CA -1.570 53.226 54.840 -0.073 0.000 0.828 157 L CB 0.816 42.670 42.059 -0.341 0.000 1.106 157 L HN 0.361 nan 8.230 nan 0.000 0.467 158 P HA 0.073 nan 4.420 nan 0.000 0.268 158 P C 0.006 177.426 177.300 0.200 0.000 1.205 158 P CA -0.156 63.018 63.100 0.124 0.000 0.771 158 P CB 0.475 32.230 31.700 0.091 0.000 0.858 159 R N 1.817 122.429 120.500 0.186 0.000 2.170 159 R HA -0.151 4.190 4.340 0.001 0.000 0.242 159 R C 0.856 177.214 176.300 0.097 0.000 1.145 159 R CA 1.149 57.337 56.100 0.146 0.000 0.984 159 R CB -0.251 30.079 30.300 0.051 0.000 0.869 159 R HN 0.532 nan 8.270 nan 0.000 0.455 160 E N 0.337 120.609 120.200 0.120 0.000 2.403 160 E HA 0.131 4.481 4.350 0.001 0.000 0.188 160 E C 0.838 177.495 176.600 0.094 0.000 1.056 160 E CA 0.340 56.822 56.400 0.136 0.000 0.892 160 E CB 0.214 30.038 29.700 0.206 0.000 1.049 160 E HN 0.432 nan 8.360 nan 0.000 0.465 161 G N 0.863 109.689 108.800 0.042 0.000 2.698 161 G HA2 -0.298 3.662 3.960 0.001 0.000 0.233 161 G HA3 -0.298 3.662 3.960 0.001 0.000 0.233 161 G C -0.228 174.499 174.900 -0.289 0.000 1.352 161 G CA -0.435 44.595 45.100 -0.117 0.000 0.879 161 G HN 0.212 nan 8.290 nan 0.000 0.567 162 L N 0.652 121.620 121.223 -0.425 0.000 2.395 162 L HA 0.630 4.970 4.340 0.001 0.000 0.269 162 L C 0.601 177.090 176.870 -0.635 0.000 1.133 162 L CA -0.434 54.106 54.840 -0.501 0.000 0.812 162 L CB 1.039 42.828 42.059 -0.450 0.000 1.125 162 L HN 0.696 nan 8.230 nan 0.000 0.452 163 H N -1.131 117.870 119.070 -0.116 0.000 2.928 163 H HA 0.284 4.841 4.556 0.001 0.000 0.371 163 H C -0.831 174.484 175.328 -0.021 0.000 1.186 163 H CA -1.004 54.992 56.048 -0.085 0.000 1.134 163 H CB 1.306 31.039 29.762 -0.049 0.000 1.824 163 H HN 0.612 nan 8.280 nan 0.000 0.554 164 D N 0.048 120.415 120.400 -0.055 0.000 2.398 164 D HA 0.073 4.714 4.640 0.001 0.000 0.264 164 D C 1.589 177.920 176.300 0.051 0.000 1.263 164 D CA -0.176 53.750 54.000 -0.124 0.000 1.037 164 D CB 0.004 40.655 40.800 -0.248 0.000 1.101 164 D HN 0.677 nan 8.370 nan 0.000 0.551 165 G N -1.284 107.544 108.800 0.046 0.000 2.559 165 G HA2 -0.182 3.778 3.960 0.001 0.000 0.216 165 G HA3 -0.182 3.778 3.960 0.001 0.000 0.216 165 G C 0.795 175.720 174.900 0.043 0.000 1.126 165 G CA 0.383 45.519 45.100 0.058 0.000 0.778 165 G HN 0.408 nan 8.290 nan 0.000 0.543 166 K N -0.637 119.782 120.400 0.032 0.000 2.478 166 K HA 0.412 4.733 4.320 0.001 0.000 0.205 166 K C 1.286 177.888 176.600 0.004 0.000 1.033 166 K CA 0.316 56.612 56.287 0.016 0.000 1.091 166 K CB 0.841 33.349 32.500 0.014 0.000 0.844 166 K HN 0.147 nan 8.250 nan 0.000 0.507 167 G N 1.178 109.984 108.800 0.010 0.000 2.179 167 G HA2 -0.357 3.603 3.960 0.001 0.000 0.260 167 G HA3 -0.357 3.603 3.960 0.001 0.000 0.260 167 G C -0.023 174.911 174.900 0.057 0.000 0.977 167 G CA 0.177 45.255 45.100 -0.037 0.000 0.641 167 G HN 0.287 nan 8.290 nan 0.000 0.533 168 K N 1.193 121.631 120.400 0.063 0.000 2.368 168 K HA 0.591 4.912 4.320 0.001 0.000 0.282 168 K C 1.033 177.663 176.600 0.050 0.000 1.035 168 K CA 0.133 56.450 56.287 0.051 0.000 0.973 168 K CB 0.410 32.901 32.500 -0.014 0.000 0.957 168 K HN 0.613 nan 8.250 nan 0.000 0.474 169 A N 4.900 127.739 122.820 0.031 0.000 2.498 169 A HA 0.201 4.521 4.320 0.001 0.000 0.239 169 A C -0.360 177.052 177.584 -0.286 0.000 1.068 169 A CA 0.084 51.992 52.037 -0.215 0.000 0.766 169 A CB 0.061 18.959 19.000 -0.171 0.000 1.003 169 A HN 0.762 nan 8.150 nan 0.000 0.497 170 L N 2.663 123.647 121.223 -0.399 0.000 2.372 170 L HA 0.370 4.710 4.340 0.001 0.000 0.273 170 L C -0.470 176.296 176.870 -0.174 0.000 0.989 170 L CA -0.208 54.356 54.840 -0.459 0.000 0.841 170 L CB 2.090 43.668 42.059 -0.801 0.000 1.225 170 L HN 0.720 nan 8.230 nan 0.000 0.414 171 T N 1.741 116.312 114.554 0.028 0.000 2.786 171 T HA 0.445 4.795 4.350 0.001 0.000 0.283 171 T C -0.589 174.256 174.700 0.242 0.000 0.992 171 T CA -0.429 61.688 62.100 0.029 0.000 0.954 171 T CB 0.610 69.429 68.868 -0.082 0.000 0.934 171 T HN 0.288 nan 8.240 nan 0.000 0.440 172 Y N 0.745 121.180 120.300 0.225 0.000 2.301 172 Y HA 0.520 5.070 4.550 0.001 0.000 0.325 172 Y C 0.691 176.586 175.900 -0.008 0.000 1.203 172 Y CA -1.159 56.962 58.100 0.036 0.000 1.255 172 Y CB 0.579 39.002 38.460 -0.061 0.000 1.232 172 Y HN 0.429 nan 8.280 nan 0.000 0.501 173 D N 1.370 121.839 120.400 0.115 0.000 2.240 173 D HA 0.033 4.674 4.640 0.001 0.000 0.206 173 D C -0.116 176.251 176.300 0.111 0.000 0.963 173 D CA 1.064 55.103 54.000 0.065 0.000 0.863 173 D CB 0.341 41.168 40.800 0.045 0.000 0.973 173 D HN 0.578 nan 8.370 nan 0.000 0.501 174 K N 0.131 120.621 120.400 0.150 0.000 2.435 174 K HA 0.626 4.946 4.320 0.001 0.000 0.251 174 K C -0.934 175.656 176.600 -0.016 0.000 0.954 174 K CA -0.697 55.615 56.287 0.043 0.000 0.820 174 K CB 3.293 35.766 32.500 -0.044 0.000 1.292 174 K HN -0.126 nan 8.250 nan 0.000 0.436 175 I N 1.600 122.054 120.570 -0.194 0.000 2.619 175 I HA 0.419 4.590 4.170 0.001 0.000 0.292 175 I C -1.833 174.068 176.117 -0.360 0.000 1.100 175 I CA -0.742 60.383 61.300 -0.291 0.000 1.043 175 I CB 1.251 39.054 38.000 -0.328 0.000 1.239 175 I HN 0.562 nan 8.210 nan 0.000 0.420 176 Y N 6.163 126.440 120.300 -0.037 0.000 2.499 176 Y HA 0.427 4.978 4.550 0.001 0.000 0.347 176 Y C -1.138 174.751 175.900 -0.019 0.000 0.987 176 Y CA -0.562 57.496 58.100 -0.070 0.000 1.044 176 Y CB 1.848 40.222 38.460 -0.144 0.000 1.245 176 Y HN 0.425 nan 8.280 nan 0.000 0.461 177 Y N 2.537 122.837 120.300 0.000 0.000 2.345 177 Y HA 0.671 5.221 4.550 0.001 0.000 0.331 177 Y C -1.498 174.308 175.900 -0.157 0.000 0.959 177 Y CA -1.747 56.310 58.100 -0.072 0.000 1.204 177 Y CB 0.866 39.293 38.460 -0.055 0.000 1.135 177 Y HN 0.349 nan 8.280 nan 0.000 0.477 178 V N 6.529 126.110 119.914 -0.555 0.000 2.311 178 V HA 0.530 4.651 4.120 0.001 0.000 0.275 178 V C 0.489 175.999 176.094 -0.973 0.000 1.022 178 V CA -0.480 61.346 62.300 -0.790 0.000 0.830 178 V CB 1.094 32.427 31.823 -0.817 0.000 1.012 178 V HN 0.998 nan 8.190 nan 0.000 0.452 179 G N 3.512 111.731 108.800 -0.968 0.000 2.319 179 G HA2 0.511 4.471 3.960 0.001 0.000 0.308 179 G HA3 0.511 4.471 3.960 0.001 0.000 0.308 179 G C -0.463 174.266 174.900 -0.286 0.000 1.117 179 G CA -0.296 44.440 45.100 -0.607 0.000 0.903 179 G HN 0.706 nan 8.290 nan 0.000 0.436 180 E N 1.461 121.577 120.200 -0.139 0.000 2.197 180 E HA 0.410 4.760 4.350 0.001 0.000 0.281 180 E C -0.718 175.835 176.600 -0.079 0.000 0.995 180 E CA -0.666 55.775 56.400 0.069 0.000 0.808 180 E CB 1.189 31.073 29.700 0.308 0.000 1.093 180 E HN 0.347 nan 8.360 nan 0.000 0.394 181 Q N 3.537 123.217 119.800 -0.201 0.000 2.330 181 Q HA 0.195 4.535 4.340 0.001 0.000 0.269 181 Q C -1.756 173.934 176.000 -0.517 0.000 1.022 181 Q CA -0.834 54.708 55.803 -0.436 0.000 0.796 181 Q CB 1.308 29.602 28.738 -0.741 0.000 1.271 181 Q HN 0.544 nan 8.270 nan 0.000 0.450 182 D N 3.300 123.462 120.400 -0.397 0.000 2.277 182 D HA 0.289 4.929 4.640 0.001 0.000 0.249 182 D C -0.796 175.241 176.300 -0.438 0.000 1.134 182 D CA -0.103 53.682 54.000 -0.359 0.000 0.863 182 D CB 0.416 41.131 40.800 -0.142 0.000 1.143 182 D HN 0.201 nan 8.370 nan 0.000 0.458 183 F N 0.988 120.741 119.950 -0.329 0.000 2.538 183 F HA 0.365 4.892 4.527 0.001 0.000 0.325 183 F C -0.429 175.074 175.800 -0.496 0.000 1.066 183 F CA -1.183 56.675 58.000 -0.237 0.000 0.946 183 F CB 1.583 40.490 39.000 -0.156 0.000 1.199 183 F HN 0.197 nan 8.300 nan 0.000 0.473 184 Y N 1.520 122.004 120.300 0.305 0.000 2.748 184 Y HA 0.476 5.026 4.550 0.001 0.000 0.359 184 Y C -0.617 175.403 175.900 0.199 0.000 1.030 184 Y CA -0.912 57.316 58.100 0.214 0.000 1.169 184 Y CB 0.937 39.492 38.460 0.159 0.000 1.127 184 Y HN 0.138 nan 8.280 nan 0.000 0.644 185 V N 4.024 124.111 119.914 0.288 0.000 2.406 185 V HA 0.304 4.425 4.120 0.001 0.000 0.272 185 V C -2.145 174.187 176.094 0.396 0.000 1.043 185 V CA -2.374 60.089 62.300 0.273 0.000 0.915 185 V CB 1.033 32.901 31.823 0.075 0.000 0.988 185 V HN 0.370 nan 8.190 nan 0.000 0.466 186 P HA 0.185 nan 4.420 nan 0.000 0.265 186 P C -0.396 177.069 177.300 0.274 0.000 1.187 186 P CA 0.171 63.446 63.100 0.291 0.000 0.766 186 P CB 0.512 32.410 31.700 0.331 0.000 0.820 187 R N 1.536 122.113 120.500 0.129 0.000 2.778 187 R HA 0.371 4.711 4.340 0.001 0.000 0.277 187 R C 0.137 176.434 176.300 -0.006 0.000 0.977 187 R CA -0.816 55.277 56.100 -0.012 0.000 0.950 187 R CB 1.003 31.212 30.300 -0.152 0.000 1.165 187 R HN 0.485 nan 8.270 nan 0.000 0.474 188 D N 0.448 120.825 120.400 -0.038 0.000 2.440 188 D HA -0.012 4.629 4.640 0.001 0.000 0.269 188 D C 0.536 176.812 176.300 -0.040 0.000 1.249 188 D CA -0.357 53.624 54.000 -0.031 0.000 1.055 188 D CB 0.511 41.288 40.800 -0.038 0.000 1.104 188 D HN 0.289 nan 8.370 nan 0.000 0.561 189 E N -0.675 119.506 120.200 -0.031 0.000 2.209 189 E HA -0.155 4.196 4.350 0.001 0.000 0.196 189 E C 0.854 177.430 176.600 -0.039 0.000 0.993 189 E CA 0.927 57.309 56.400 -0.029 0.000 0.819 189 E CB -0.580 29.107 29.700 -0.021 0.000 0.745 189 E HN 0.555 nan 8.360 nan 0.000 0.477 190 N N -0.666 118.005 118.700 -0.048 0.000 2.270 190 N HA 0.140 4.880 4.740 0.001 0.000 0.198 190 N C 0.750 176.212 175.510 -0.080 0.000 1.117 190 N CA 0.358 53.376 53.050 -0.053 0.000 0.845 190 N CB 0.912 39.372 38.487 -0.044 0.000 0.980 190 N HN 0.162 nan 8.380 nan 0.000 0.486 191 G N 1.641 110.378 108.800 -0.105 0.000 2.143 191 G HA2 -0.334 3.627 3.960 0.001 0.000 0.248 191 G HA3 -0.334 3.627 3.960 0.001 0.000 0.248 191 G C 0.038 174.778 174.900 -0.267 0.000 0.991 191 G CA 0.004 45.001 45.100 -0.171 0.000 0.689 191 G HN 0.372 nan 8.290 nan 0.000 0.522 192 K N 0.241 120.526 120.400 -0.191 0.000 2.205 192 K HA 0.491 4.811 4.320 0.001 0.000 0.279 192 K C 0.083 176.579 176.600 -0.172 0.000 1.027 192 K CA -0.814 55.370 56.287 -0.172 0.000 0.932 192 K CB 0.397 32.856 32.500 -0.068 0.000 1.032 192 K HN 0.155 nan 8.250 nan 0.000 0.466 193 Y N 2.903 123.218 120.300 0.025 0.000 2.511 193 Y HA -0.010 4.541 4.550 0.001 0.000 0.332 193 Y C 0.651 176.555 175.900 0.006 0.000 1.177 193 Y CA 0.238 58.364 58.100 0.042 0.000 1.422 193 Y CB 0.601 39.100 38.460 0.066 0.000 1.271 193 Y HN 0.358 nan 8.280 nan 0.000 0.550 194 K N 3.777 124.282 120.400 0.176 0.000 2.185 194 K HA 0.331 4.652 4.320 0.001 0.000 0.271 194 K C -0.567 175.990 176.600 -0.072 0.000 1.013 194 K CA -0.731 55.535 56.287 -0.034 0.000 0.943 194 K CB 0.872 33.293 32.500 -0.132 0.000 0.998 194 K HN 0.514 nan 8.250 nan 0.000 0.468 195 K N 1.821 122.070 120.400 -0.253 0.000 2.267 195 K HA 0.422 4.742 4.320 0.001 0.000 0.246 195 K C -1.175 175.195 176.600 -0.384 0.000 0.954 195 K CA -0.772 55.432 56.287 -0.138 0.000 0.824 195 K CB 1.305 33.778 32.500 -0.046 0.000 1.167 195 K HN 0.394 nan 8.250 nan 0.000 0.431 196 Y N -0.143 120.262 120.300 0.174 0.000 2.581 196 Y HA 0.191 4.742 4.550 0.001 0.000 0.345 196 Y C 0.592 176.638 175.900 0.244 0.000 1.036 196 Y CA -0.856 57.341 58.100 0.162 0.000 1.042 196 Y CB 1.846 40.361 38.460 0.091 0.000 1.289 196 Y HN 0.516 nan 8.280 nan 0.000 0.471 197 E N 0.798 121.165 120.200 0.278 0.000 2.498 197 E HA 0.443 4.794 4.350 0.001 0.000 0.203 197 E C -0.546 176.164 176.600 0.183 0.000 1.013 197 E CA -0.013 56.519 56.400 0.221 0.000 0.927 197 E CB 0.952 30.726 29.700 0.124 0.000 1.012 197 E HN 0.551 nan 8.360 nan 0.000 0.482 198 A N 1.151 124.004 122.820 0.054 0.000 2.574 198 A HA 0.508 4.828 4.320 0.001 0.000 0.297 198 A C -2.241 175.083 177.584 -0.433 0.000 1.062 198 A CA -1.188 50.804 52.037 -0.076 0.000 0.686 198 A CB 1.556 20.556 19.000 0.000 0.000 1.285 198 A HN -0.227 nan 8.150 nan 0.000 0.403 199 P HA -0.135 nan 4.420 nan 0.000 0.215 199 P C 1.631 178.964 177.300 0.056 0.000 1.153 199 P CA 2.232 65.166 63.100 -0.275 0.000 0.853 199 P CB 0.010 31.703 31.700 -0.012 0.000 0.788 200 G N 0.248 109.097 108.800 0.081 0.000 2.450 200 G HA2 -0.244 3.717 3.960 0.001 0.000 0.220 200 G HA3 -0.244 3.717 3.960 0.001 0.000 0.220 200 G C 1.123 175.993 174.900 -0.050 0.000 1.130 200 G CA 0.837 45.961 45.100 0.040 0.000 0.760 200 G HN 0.172 nan 8.290 nan 0.000 0.557 201 D N 0.896 121.257 120.400 -0.065 0.000 2.182 201 D HA -0.017 4.623 4.640 0.001 0.000 0.201 201 D C 2.612 178.790 176.300 -0.203 0.000 0.986 201 D CA 1.171 55.154 54.000 -0.029 0.000 0.847 201 D CB -0.245 40.618 40.800 0.104 0.000 0.942 201 D HN 0.362 nan 8.370 nan 0.000 0.467 202 A N -0.707 121.821 122.820 -0.486 0.000 2.178 202 A HA -0.037 4.283 4.320 0.001 0.000 0.211 202 A C 1.872 179.230 177.584 -0.377 0.000 1.157 202 A CA 0.126 51.615 52.037 -0.913 0.000 0.780 202 A CB -0.634 17.836 19.000 -0.883 0.000 0.828 202 A HN 0.287 nan 8.150 nan 0.000 0.476 203 Y N 0.752 120.806 120.300 -0.411 0.000 2.030 203 Y HA -0.313 4.238 4.550 0.001 0.000 0.274 203 Y C 2.384 178.013 175.900 -0.452 0.000 1.153 203 Y CA 2.541 60.233 58.100 -0.680 0.000 1.115 203 Y CB -0.194 37.702 38.460 -0.940 0.000 0.969 203 Y HN 0.451 nan 8.280 nan 0.000 0.488 204 E N -0.289 119.731 120.200 -0.300 0.000 2.085 204 E HA -0.260 4.090 4.350 0.001 0.000 0.194 204 E C 1.726 178.187 176.600 -0.231 0.000 0.994 204 E CA 1.654 57.889 56.400 -0.275 0.000 0.801 204 E CB -0.163 29.490 29.700 -0.079 0.000 0.743 204 E HN 0.562 nan 8.360 nan 0.000 0.453 205 D N -0.512 119.805 120.400 -0.138 0.000 2.144 205 D HA -0.112 4.528 4.640 0.001 0.000 0.199 205 D C 1.898 178.168 176.300 -0.051 0.000 0.984 205 D CA 1.428 55.406 54.000 -0.036 0.000 0.834 205 D CB -0.430 40.431 40.800 0.100 0.000 0.955 205 D HN 0.170 nan 8.370 nan 0.000 0.465 206 T N 0.265 114.746 114.554 -0.122 0.000 2.777 206 T HA -0.065 4.285 4.350 0.001 0.000 0.266 206 T C 2.246 176.876 174.700 -0.116 0.000 1.040 206 T CA 0.520 62.600 62.100 -0.034 0.000 1.141 206 T CB -0.269 68.637 68.868 0.064 0.000 0.868 206 T HN -0.032 nan 8.240 nan 0.000 0.444 207 V N 1.684 121.392 119.914 -0.343 0.000 2.343 207 V HA -0.195 3.926 4.120 0.001 0.000 0.247 207 V C 2.520 178.497 176.094 -0.195 0.000 1.051 207 V CA 1.689 63.774 62.300 -0.359 0.000 1.036 207 V CB -0.538 30.922 31.823 -0.605 0.000 0.654 207 V HN 0.453 nan 8.190 nan 0.000 0.451 208 K N -0.055 120.259 120.400 -0.143 0.000 2.063 208 K HA -0.184 4.137 4.320 0.001 0.000 0.208 208 K C 1.988 178.578 176.600 -0.017 0.000 1.048 208 K CA 1.907 58.154 56.287 -0.066 0.000 0.928 208 K CB -0.179 32.298 32.500 -0.038 0.000 0.713 208 K HN 0.361 nan 8.250 nan 0.000 0.442 209 V N 1.283 121.213 119.914 0.027 0.000 2.358 209 V HA -0.252 3.869 4.120 0.001 0.000 0.246 209 V C 2.363 178.516 176.094 0.098 0.000 1.047 209 V CA 1.867 64.240 62.300 0.123 0.000 1.035 209 V CB -0.425 31.539 31.823 0.235 0.000 0.658 209 V HN 0.373 nan 8.190 nan 0.000 0.452 210 M N -0.312 119.234 119.600 -0.089 0.000 2.106 210 M HA -0.242 4.238 4.480 0.001 0.000 0.259 210 M C 2.368 178.522 176.300 -0.243 0.000 1.068 210 M CA 2.008 57.036 55.300 -0.453 0.000 1.100 210 M CB -0.512 31.832 32.600 -0.426 0.000 1.351 210 M HN 0.188 nan 8.290 nan 0.000 0.404 211 R N -0.354 120.071 120.500 -0.125 0.000 2.237 211 R HA -0.072 4.268 4.340 0.001 0.000 0.219 211 R C 2.160 178.449 176.300 -0.019 0.000 1.080 211 R CA 1.596 57.653 56.100 -0.071 0.000 0.995 211 R CB -0.642 29.620 30.300 -0.062 0.000 0.875 211 R HN 0.545 nan 8.270 nan 0.000 0.462 212 T N -1.260 113.303 114.554 0.016 0.000 3.072 212 T HA 0.009 4.359 4.350 0.001 0.000 0.266 212 T C 1.117 175.864 174.700 0.078 0.000 1.127 212 T CA 0.361 62.493 62.100 0.053 0.000 1.107 212 T CB -0.251 68.667 68.868 0.084 0.000 0.910 212 T HN 0.303 nan 8.240 nan 0.000 0.513 213 L N 0.249 121.522 121.223 0.083 0.000 3.976 213 L HA -0.143 4.198 4.340 0.001 0.000 0.418 213 L C -0.436 176.565 176.870 0.218 0.000 1.177 213 L CA 0.616 55.534 54.840 0.131 0.000 0.968 213 L CB -2.914 39.188 42.059 0.072 0.000 1.933 213 L HN 0.379 nan 8.230 nan 0.000 0.976 214 T N 0.546 115.262 114.554 0.271 0.000 2.977 214 T HA 0.421 4.771 4.350 0.001 0.000 0.346 214 T C -2.180 172.611 174.700 0.152 0.000 1.140 214 T CA -1.058 61.146 62.100 0.173 0.000 1.040 214 T CB 1.750 70.680 68.868 0.102 0.000 1.046 214 T HN -0.032 nan 8.240 nan 0.000 0.494 215 P HA 0.112 nan 4.420 nan 0.000 0.268 215 P C 1.145 178.329 177.300 -0.193 0.000 1.205 215 P CA -0.183 62.633 63.100 -0.473 0.000 0.771 215 P CB 0.779 32.159 31.700 -0.533 0.000 0.858 216 T N -0.779 113.699 114.554 -0.128 0.000 2.985 216 T HA -0.023 4.327 4.350 0.001 0.000 0.266 216 T C 0.261 174.778 174.700 -0.306 0.000 1.076 216 T CA 0.948 63.020 62.100 -0.047 0.000 1.135 216 T CB -0.547 68.451 68.868 0.216 0.000 0.890 216 T HN 0.515 nan 8.240 nan 0.000 0.480 217 H N -0.772 118.218 119.070 -0.133 0.000 2.894 217 H HA 0.701 5.257 4.556 0.001 0.000 0.367 217 H C -1.484 173.734 175.328 -0.183 0.000 1.144 217 H CA -0.864 55.114 56.048 -0.117 0.000 1.180 217 H CB 2.280 32.021 29.762 -0.036 0.000 1.758 217 H HN 0.024 nan 8.280 nan 0.000 0.541 218 V N 3.406 123.255 119.914 -0.109 0.000 2.447 218 V HA 0.527 4.648 4.120 0.001 0.000 0.292 218 V C -0.556 175.356 176.094 -0.304 0.000 1.021 218 V CA -0.762 61.408 62.300 -0.218 0.000 0.850 218 V CB 1.326 33.013 31.823 -0.227 0.000 1.005 218 V HN 0.680 nan 8.190 nan 0.000 0.426 219 V N 1.258 120.985 119.914 -0.311 0.000 3.078 219 V HA 0.777 4.897 4.120 0.001 0.000 0.311 219 V C -1.248 174.690 176.094 -0.261 0.000 1.138 219 V CA -0.845 61.255 62.300 -0.333 0.000 1.007 219 V CB 2.463 34.218 31.823 -0.113 0.000 1.045 219 V HN 0.417 nan 8.190 nan 0.000 0.432 220 F N 1.531 121.390 119.950 -0.151 0.000 2.421 220 F HA 0.575 5.103 4.527 0.001 0.000 0.337 220 F C 1.262 176.952 175.800 -0.182 0.000 1.105 220 F CA -0.761 57.122 58.000 -0.194 0.000 1.049 220 F CB 0.663 39.554 39.000 -0.181 0.000 1.139 220 F HN 0.933 nan 8.300 nan 0.000 0.479 221 N N 1.565 120.254 118.700 -0.018 0.000 2.721 221 N HA -0.239 4.501 4.740 0.001 0.000 0.249 221 N C 1.036 176.536 175.510 -0.016 0.000 1.072 221 N CA 0.715 53.723 53.050 -0.070 0.000 0.710 221 N CB -0.680 37.751 38.487 -0.092 0.000 0.993 221 N HN 1.173 nan 8.380 nan 0.000 0.547 222 G N -2.025 106.782 108.800 0.011 0.000 2.179 222 G HA2 -0.066 3.895 3.960 0.001 0.000 0.260 222 G HA3 -0.066 3.895 3.960 0.001 0.000 0.260 222 G C -0.007 174.970 174.900 0.128 0.000 0.977 222 G CA 0.773 45.939 45.100 0.110 0.000 0.641 222 G HN 1.378 nan 8.290 nan 0.000 0.533 223 A N -1.258 121.586 122.820 0.040 0.000 2.605 223 A HA 0.750 5.070 4.320 0.001 0.000 0.294 223 A C -0.129 177.431 177.584 -0.040 0.000 1.062 223 A CA 0.091 52.127 52.037 -0.002 0.000 0.682 223 A CB 1.129 20.110 19.000 -0.033 0.000 1.278 223 A HN 1.468 nan 8.150 nan 0.000 0.410 224 V N 1.662 121.551 119.914 -0.042 0.000 2.584 224 V HA 0.346 4.466 4.120 0.001 0.000 0.303 224 V C 1.717 177.771 176.094 -0.067 0.000 1.035 224 V CA 2.117 64.380 62.300 -0.063 0.000 1.172 224 V CB 0.219 32.028 31.823 -0.022 0.000 0.896 224 V HN 2.473 nan 8.190 nan 0.000 0.486 225 G N 3.793 112.535 108.800 -0.096 0.000 2.155 225 G HA2 -0.261 3.699 3.960 0.001 0.000 0.257 225 G HA3 -0.261 3.699 3.960 0.001 0.000 0.257 225 G C 0.998 175.845 174.900 -0.089 0.000 0.983 225 G CA 0.612 45.653 45.100 -0.099 0.000 0.676 225 G HN 1.393 nan 8.290 nan 0.000 0.528 226 A N -0.270 122.508 122.820 -0.070 0.000 1.883 226 A HA 0.218 4.539 4.320 0.001 0.000 0.217 226 A C 1.846 179.381 177.584 -0.082 0.000 1.186 226 A CA 1.590 53.593 52.037 -0.058 0.000 0.624 226 A CB -0.211 18.765 19.000 -0.040 0.000 0.822 226 A HN 0.949 nan 8.150 nan 0.000 0.444 227 L N 1.409 122.574 121.223 -0.098 0.000 3.035 227 L HA 0.207 4.547 4.340 0.001 0.000 0.232 227 L C 0.333 177.083 176.870 -0.201 0.000 1.341 227 L CA -0.061 54.680 54.840 -0.164 0.000 1.177 227 L CB -0.824 41.117 42.059 -0.196 0.000 1.555 227 L HN 0.514 nan 8.230 nan 0.000 0.473 228 T N -4.541 109.907 114.554 -0.177 0.000 2.887 228 T HA 0.755 5.105 4.350 0.001 0.000 0.292 228 T C 0.753 175.424 174.700 -0.049 0.000 1.087 228 T CA 0.046 62.035 62.100 -0.185 0.000 1.009 228 T CB 2.531 71.207 68.868 -0.319 0.000 1.203 228 T HN 0.325 nan 8.240 nan 0.000 0.518 229 G N 2.480 111.304 108.800 0.039 0.000 2.646 229 G HA2 -0.428 3.533 3.960 0.001 0.000 0.324 229 G HA3 -0.428 3.533 3.960 0.001 0.000 0.324 229 G C 0.853 175.770 174.900 0.029 0.000 1.195 229 G CA 1.201 46.330 45.100 0.048 0.000 0.976 229 G HN 1.281 nan 8.290 nan 0.000 0.546 230 D N 0.921 121.334 120.400 0.022 0.000 2.265 230 D HA -0.061 4.579 4.640 0.001 0.000 0.208 230 D C 1.699 178.015 176.300 0.027 0.000 0.977 230 D CA 1.698 55.715 54.000 0.029 0.000 0.871 230 D CB -0.168 40.650 40.800 0.030 0.000 0.925 230 D HN 0.617 nan 8.370 nan 0.000 0.485 231 K N -0.050 120.344 120.400 -0.010 0.000 2.438 231 K HA 0.381 4.702 4.320 0.001 0.000 0.205 231 K C 0.198 176.710 176.600 -0.147 0.000 1.033 231 K CA -0.296 55.961 56.287 -0.050 0.000 1.089 231 K CB 1.454 33.919 32.500 -0.057 0.000 0.857 231 K HN 0.080 nan 8.250 nan 0.000 0.522 232 A N 1.546 124.300 122.820 -0.110 0.000 2.540 232 A HA 0.132 4.453 4.320 0.001 0.000 0.239 232 A C 0.323 177.714 177.584 -0.321 0.000 1.061 232 A CA 0.155 52.089 52.037 -0.172 0.000 0.758 232 A CB -0.030 18.959 19.000 -0.018 0.000 0.991 232 A HN 0.245 nan 8.150 nan 0.000 0.502 233 M N 1.746 120.935 119.600 -0.684 0.000 2.241 233 M HA 0.363 4.843 4.480 0.001 0.000 0.335 233 M C 0.740 176.749 176.300 -0.486 0.000 1.122 233 M CA 0.326 55.000 55.300 -1.042 0.000 1.164 233 M CB 0.966 32.174 32.600 -2.320 0.000 1.459 233 M HN 0.858 nan 8.290 nan 0.000 0.461 234 T N -0.631 113.870 114.554 -0.087 0.000 2.907 234 T HA 0.945 5.295 4.350 0.001 0.000 0.292 234 T C -0.847 173.970 174.700 0.194 0.000 1.043 234 T CA -0.846 61.314 62.100 0.099 0.000 1.003 234 T CB 2.069 71.005 68.868 0.113 0.000 1.084 234 T HN 0.892 nan 8.240 nan 0.000 0.483 235 A N 0.643 123.468 122.820 0.008 0.000 2.536 235 A HA 0.998 5.318 4.320 0.001 0.000 0.293 235 A C -1.243 176.273 177.584 -0.114 0.000 1.119 235 A CA -0.695 51.293 52.037 -0.082 0.000 0.654 235 A CB 0.844 19.619 19.000 -0.374 0.000 1.291 235 A HN 1.830 nan 8.150 nan 0.000 0.439 236 A N -0.515 122.266 122.820 -0.065 0.000 2.454 236 A HA 0.701 5.021 4.320 0.001 0.000 0.302 236 A C -0.444 177.158 177.584 0.029 0.000 1.079 236 A CA -0.496 51.534 52.037 -0.011 0.000 0.731 236 A CB 0.979 19.995 19.000 0.028 0.000 1.299 236 A HN 1.672 nan 8.150 nan 0.000 0.413 237 V N 1.426 121.379 119.914 0.066 0.000 2.644 237 V HA 0.347 4.468 4.120 0.001 0.000 0.305 237 V C 1.636 177.773 176.094 0.071 0.000 1.053 237 V CA 2.309 64.669 62.300 0.101 0.000 1.186 237 V CB 0.232 32.107 31.823 0.087 0.000 0.895 237 V HN 2.171 nan 8.190 nan 0.000 0.490 238 G N 3.584 112.421 108.800 0.061 0.000 2.258 238 G HA2 -0.229 3.732 3.960 0.001 0.000 0.233 238 G HA3 -0.229 3.732 3.960 0.001 0.000 0.233 238 G C 0.204 175.127 174.900 0.039 0.000 1.006 238 G CA 0.240 45.360 45.100 0.033 0.000 0.620 238 G HN 0.726 nan 8.290 nan 0.000 0.511 239 E N 1.224 121.468 120.200 0.072 0.000 2.354 239 E HA 0.514 4.864 4.350 0.001 0.000 0.269 239 E C 0.079 176.712 176.600 0.056 0.000 1.036 239 E CA -0.314 56.132 56.400 0.077 0.000 0.876 239 E CB 0.347 30.106 29.700 0.098 0.000 1.009 239 E HN 0.341 nan 8.360 nan 0.000 0.416 240 K N 2.578 122.976 120.400 -0.003 0.000 2.240 240 K HA 0.368 4.689 4.320 0.001 0.000 0.271 240 K C -1.223 175.249 176.600 -0.213 0.000 1.018 240 K CA -0.657 55.522 56.287 -0.180 0.000 0.874 240 K CB 1.740 34.176 32.500 -0.107 0.000 1.098 240 K HN 0.174 nan 8.250 nan 0.000 0.458 241 V N 4.296 124.030 119.914 -0.300 0.000 2.540 241 V HA 0.302 4.422 4.120 0.001 0.000 0.302 241 V C -0.819 175.109 176.094 -0.276 0.000 1.035 241 V CA -1.030 61.204 62.300 -0.110 0.000 0.873 241 V CB 1.604 33.556 31.823 0.215 0.000 0.992 241 V HN 0.580 nan 8.190 nan 0.000 0.428 242 L N 6.297 127.366 121.223 -0.256 0.000 2.275 242 L HA 0.612 4.952 4.340 0.001 0.000 0.288 242 L C -0.496 176.347 176.870 -0.045 0.000 1.046 242 L CA 0.260 54.979 54.840 -0.203 0.000 0.805 242 L CB 0.928 42.695 42.059 -0.487 0.000 1.193 242 L HN 0.554 nan 8.230 nan 0.000 0.426 243 I N 6.153 126.772 120.570 0.081 0.000 2.330 243 I HA 0.286 4.457 4.170 0.001 0.000 0.286 243 I C -0.526 175.711 176.117 0.201 0.000 1.025 243 I CA -0.717 60.667 61.300 0.139 0.000 1.197 243 I CB 1.379 39.444 38.000 0.107 0.000 1.358 243 I HN 0.233 nan 8.210 nan 0.000 0.467 244 V N 5.813 125.833 119.914 0.178 0.000 2.498 244 V HA 0.221 4.341 4.120 0.001 0.000 0.279 244 V C -0.363 175.928 176.094 0.328 0.000 1.048 244 V CA -0.304 62.140 62.300 0.241 0.000 0.967 244 V CB 1.009 32.928 31.823 0.160 0.000 0.988 244 V HN 0.646 nan 8.190 nan 0.000 0.473 245 H N 2.686 121.903 119.070 0.245 0.000 2.782 245 H HA 0.629 5.185 4.556 0.001 0.000 0.347 245 H C -0.306 175.126 175.328 0.173 0.000 1.038 245 H CA -0.203 55.958 56.048 0.188 0.000 1.255 245 H CB 1.559 31.464 29.762 0.239 0.000 1.623 245 H HN 0.796 nan 8.280 nan 0.000 0.525 246 S N 4.519 120.389 115.700 0.284 0.000 2.599 246 S HA 0.487 4.957 4.470 0.001 0.000 0.294 246 S C -1.087 173.613 174.600 0.167 0.000 1.094 246 S CA -0.947 57.389 58.200 0.227 0.000 0.931 246 S CB 2.467 65.790 63.200 0.204 0.000 1.093 246 S HN 0.613 nan 8.310 nan 0.000 0.488 247 Q N 0.472 120.331 119.800 0.098 0.000 2.309 247 Q HA 0.502 4.843 4.340 0.001 0.000 0.254 247 Q C 0.115 176.117 176.000 0.003 0.000 0.938 247 Q CA -0.372 55.454 55.803 0.039 0.000 0.789 247 Q CB 1.721 30.481 28.738 0.036 0.000 1.313 247 Q HN 0.968 nan 8.270 nan 0.000 0.438 248 A N 3.231 126.030 122.820 -0.034 0.000 2.119 248 A HA -0.053 4.267 4.320 0.001 0.000 0.216 248 A C 1.209 178.746 177.584 -0.078 0.000 1.152 248 A CA 1.680 53.675 52.037 -0.071 0.000 0.708 248 A CB 0.159 19.078 19.000 -0.135 0.000 0.805 248 A HN 0.634 nan 8.150 nan 0.000 0.460 249 N N -1.992 116.682 118.700 -0.043 0.000 2.266 249 N HA 0.147 4.887 4.740 0.001 0.000 0.217 249 N C 0.122 175.642 175.510 0.016 0.000 1.211 249 N CA 0.020 53.058 53.050 -0.020 0.000 0.881 249 N CB 0.553 39.040 38.487 -0.001 0.000 1.153 249 N HN 0.341 nan 8.380 nan 0.000 0.489 250 R N 0.211 120.716 120.500 0.009 0.000 2.626 250 R HA 0.247 4.588 4.340 0.001 0.000 0.274 250 R C -1.500 174.782 176.300 -0.029 0.000 1.031 250 R CA -0.624 55.486 56.100 0.018 0.000 0.898 250 R CB 0.896 31.224 30.300 0.047 0.000 1.222 250 R HN 0.004 nan 8.270 nan 0.000 0.455 251 D N 1.264 121.643 120.400 -0.036 0.000 2.478 251 D HA 0.076 4.716 4.640 0.001 0.000 0.234 251 D C -0.151 176.045 176.300 -0.173 0.000 1.154 251 D CA 0.915 54.816 54.000 -0.164 0.000 0.874 251 D CB 1.251 42.049 40.800 -0.002 0.000 1.198 251 D HN 0.427 nan 8.370 nan 0.000 0.455 252 T N -0.371 113.972 114.554 -0.352 0.000 2.864 252 T HA 0.565 4.915 4.350 0.001 0.000 0.299 252 T C -1.374 173.132 174.700 -0.324 0.000 1.166 252 T CA -1.012 60.943 62.100 -0.242 0.000 1.007 252 T CB 1.012 69.790 68.868 -0.150 0.000 1.219 252 T HN 0.503 nan 8.240 nan 0.000 0.506 253 R N 2.057 122.436 120.500 -0.202 0.000 2.585 253 R HA 0.407 4.748 4.340 0.001 0.000 0.278 253 R C -3.151 172.908 176.300 -0.403 0.000 1.663 253 R CA -1.776 54.226 56.100 -0.163 0.000 1.592 253 R CB 0.631 30.977 30.300 0.077 0.000 1.200 253 R HN 0.306 nan 8.270 nan 0.000 0.611 254 P HA 0.050 nan 4.420 nan 0.000 0.269 254 P C -1.095 175.390 177.300 -1.359 0.000 1.209 254 P CA 0.084 62.529 63.100 -1.093 0.000 0.776 254 P CB 0.471 31.454 31.700 -1.195 0.000 0.876 255 H N 1.086 119.506 119.070 -1.083 0.000 3.042 255 H HA 0.477 5.033 4.556 0.001 0.000 0.345 255 H C -1.704 173.424 175.328 -0.332 0.000 1.052 255 H CA -0.879 54.747 56.048 -0.703 0.000 1.311 255 H CB 0.728 30.352 29.762 -0.232 0.000 1.810 255 H HN 0.182 nan 8.280 nan 0.000 0.505 256 L N 6.872 127.927 121.223 -0.280 0.000 2.259 256 L HA 0.408 4.749 4.340 0.001 0.000 0.288 256 L C -0.955 175.952 176.870 0.062 0.000 1.051 256 L CA -0.118 54.781 54.840 0.099 0.000 0.824 256 L CB -0.044 42.055 42.059 0.066 0.000 1.206 256 L HN 0.624 nan 8.230 nan 0.000 0.429 257 I N 6.523 127.321 120.570 0.381 0.000 2.436 257 I HA 0.307 4.477 4.170 0.001 0.000 0.289 257 I C 1.349 177.605 176.117 0.233 0.000 1.083 257 I CA 0.817 62.345 61.300 0.379 0.000 1.372 257 I CB 0.271 38.475 38.000 0.341 0.000 1.408 257 I HN 0.907 nan 8.210 nan 0.000 0.516 258 G N 4.106 112.967 108.800 0.101 0.000 2.218 258 G HA2 -0.154 3.807 3.960 0.001 0.000 0.216 258 G HA3 -0.154 3.807 3.960 0.001 0.000 0.216 258 G C 0.296 175.251 174.900 0.092 0.000 0.994 258 G CA -0.251 44.838 45.100 -0.020 0.000 0.637 258 G HN 0.931 nan 8.290 nan 0.000 0.505 259 G N -1.247 107.529 108.800 -0.039 0.000 3.262 259 G HA2 0.763 4.724 3.960 0.001 0.000 0.229 259 G HA3 0.763 4.724 3.960 0.001 0.000 0.229 259 G C -0.873 173.379 174.900 -1.080 0.000 1.280 259 G CA -0.157 44.663 45.100 -0.466 0.000 0.951 259 G HN 0.627 nan 8.290 nan 0.000 0.589 260 H N -2.505 115.992 119.070 -0.956 0.000 2.966 260 H HA 0.557 5.113 4.556 0.001 0.000 0.330 260 H C -0.034 174.998 175.328 -0.493 0.000 1.292 260 H CA -0.225 55.553 56.048 -0.450 0.000 1.127 260 H CB 1.692 31.358 29.762 -0.159 0.000 1.863 260 H HN 0.777 nan 8.280 nan 0.000 0.543 261 G N 0.303 109.014 108.800 -0.149 0.000 2.571 261 G HA2 0.120 4.080 3.960 0.001 0.000 0.327 261 G HA3 0.120 4.080 3.960 0.001 0.000 0.327 261 G C -0.187 174.559 174.900 -0.257 0.000 1.008 261 G CA -0.372 44.428 45.100 -0.500 0.000 1.136 261 G HN 0.574 nan 8.290 nan 0.000 0.444 262 D N 1.250 121.620 120.400 -0.050 0.000 2.104 262 D HA -0.075 4.566 4.640 0.001 0.000 0.194 262 D C -0.066 175.863 176.300 -0.618 0.000 0.994 262 D CA 1.567 55.438 54.000 -0.216 0.000 0.830 262 D CB 0.095 40.864 40.800 -0.051 0.000 0.959 262 D HN 0.503 nan 8.370 nan 0.000 0.452 263 Y N -0.759 119.427 120.300 -0.191 0.000 2.361 263 Y HA 0.471 5.022 4.550 0.001 0.000 0.337 263 Y C -0.387 175.171 175.900 -0.570 0.000 0.965 263 Y CA -0.915 56.910 58.100 -0.459 0.000 1.091 263 Y CB 2.268 40.348 38.460 -0.634 0.000 1.182 263 Y HN -0.409 nan 8.280 nan 0.000 0.450 264 V N 2.812 122.414 119.914 -0.521 0.000 2.409 264 V HA 0.191 4.311 4.120 0.001 0.000 0.290 264 V C -0.912 174.958 176.094 -0.374 0.000 1.017 264 V CA -1.163 60.852 62.300 -0.476 0.000 0.841 264 V CB 1.268 32.716 31.823 -0.624 0.000 1.003 264 V HN 0.789 nan 8.190 nan 0.000 0.426 265 W N 4.104 125.413 121.300 0.014 0.000 2.081 265 W HA 0.310 4.970 4.660 0.001 0.000 0.433 265 W C 1.160 177.681 176.519 0.003 0.000 0.876 265 W CA -0.181 57.190 57.345 0.044 0.000 1.631 265 W CB 0.324 29.852 29.460 0.114 0.000 1.757 265 W HN 0.825 nan 8.180 nan 0.000 0.298 266 A N 1.771 124.675 122.820 0.139 0.000 1.933 266 A HA -0.219 4.102 4.320 0.001 0.000 0.218 266 A C 2.146 179.815 177.584 0.142 0.000 1.175 266 A CA 2.353 54.488 52.037 0.164 0.000 0.628 266 A CB -0.694 18.413 19.000 0.178 0.000 0.814 266 A HN 0.470 nan 8.150 nan 0.000 0.444 267 T N -4.237 110.383 114.554 0.110 0.000 3.085 267 T HA 0.333 4.683 4.350 0.001 0.000 0.263 267 T C 1.520 176.192 174.700 -0.047 0.000 1.127 267 T CA 1.194 63.321 62.100 0.046 0.000 1.103 267 T CB -0.230 68.662 68.868 0.040 0.000 0.921 267 T HN 1.740 nan 8.240 nan 0.000 0.510 268 G N 1.294 110.078 108.800 -0.028 0.000 2.179 268 G HA2 -0.217 3.744 3.960 0.001 0.000 0.260 268 G HA3 -0.217 3.744 3.960 0.001 0.000 0.260 268 G C -0.054 174.499 174.900 -0.578 0.000 0.977 268 G CA 0.159 45.115 45.100 -0.240 0.000 0.641 268 G HN 0.626 nan 8.290 nan 0.000 0.533 269 K N 0.110 120.295 120.400 -0.358 0.000 2.265 269 K HA 0.565 4.885 4.320 0.001 0.000 0.267 269 K C 0.623 177.113 176.600 -0.183 0.000 0.994 269 K CA -1.075 54.967 56.287 -0.408 0.000 0.860 269 K CB 0.858 33.238 32.500 -0.201 0.000 1.099 269 K HN 0.152 nan 8.250 nan 0.000 0.448 270 F N 0.673 120.545 119.950 -0.130 0.000 2.502 270 F HA -0.087 4.440 4.527 0.001 0.000 0.298 270 F C 1.424 177.266 175.800 0.070 0.000 1.111 270 F CA 0.279 58.170 58.000 -0.182 0.000 1.445 270 F CB 0.172 38.981 39.000 -0.320 0.000 1.081 270 F HN 0.420 nan 8.300 nan 0.000 0.558 271 N N -0.406 118.424 118.700 0.217 0.000 2.467 271 N HA -0.012 4.729 4.740 0.001 0.000 0.184 271 N C 0.080 175.693 175.510 0.172 0.000 1.106 271 N CA 0.538 53.695 53.050 0.178 0.000 0.892 271 N CB -0.112 38.450 38.487 0.125 0.000 0.969 271 N HN -0.013 nan 8.380 nan 0.000 0.454 272 T N 3.128 117.804 114.554 0.202 0.000 2.733 272 T HA 0.300 4.650 4.350 0.001 0.000 0.294 272 T C -2.475 172.381 174.700 0.260 0.000 0.956 272 T CA -1.322 60.888 62.100 0.184 0.000 0.987 272 T CB 1.783 70.734 68.868 0.139 0.000 0.920 272 T HN -0.049 nan 8.240 nan 0.000 0.470 273 P HA 0.110 nan 4.420 nan 0.000 0.265 273 P C -2.314 174.998 177.300 0.019 0.000 1.187 273 P CA -0.964 62.215 63.100 0.133 0.000 0.766 273 P CB -0.203 31.539 31.700 0.069 0.000 0.820 274 P HA 0.160 nan 4.420 nan 0.000 0.276 274 P C -0.620 176.523 177.300 -0.263 0.000 1.244 274 P CA -0.105 62.691 63.100 -0.507 0.000 0.801 274 P CB 0.754 31.721 31.700 -1.221 0.000 1.006 275 D N -0.132 120.126 120.400 -0.236 0.000 2.344 275 D HA 0.286 4.927 4.640 0.001 0.000 0.244 275 D C 0.087 176.243 176.300 -0.239 0.000 1.134 275 D CA 0.024 53.924 54.000 -0.167 0.000 0.930 275 D CB 0.985 41.725 40.800 -0.101 0.000 1.175 275 D HN 0.181 nan 8.370 nan 0.000 0.437 276 V N -2.303 117.484 119.914 -0.212 0.000 2.914 276 V HA 0.456 4.577 4.120 0.001 0.000 0.314 276 V C -0.425 175.531 176.094 -0.230 0.000 1.084 276 V CA -0.945 61.172 62.300 -0.304 0.000 0.963 276 V CB 2.029 33.653 31.823 -0.331 0.000 1.025 276 V HN 0.524 nan 8.190 nan 0.000 0.432 277 D N 0.155 120.396 120.400 -0.265 0.000 2.870 277 D HA -0.136 4.505 4.640 0.001 0.000 0.228 277 D C 0.153 176.401 176.300 -0.087 0.000 1.147 277 D CA 0.971 54.855 54.000 -0.194 0.000 0.757 277 D CB -0.719 39.970 40.800 -0.184 0.000 1.091 277 D HN 0.806 nan 8.370 nan 0.000 0.429 278 Q N 0.265 120.030 119.800 -0.058 0.000 2.332 278 Q HA 0.105 4.445 4.340 0.001 0.000 0.263 278 Q C 1.774 177.910 176.000 0.226 0.000 0.979 278 Q CA 0.263 56.114 55.803 0.081 0.000 0.885 278 Q CB 1.035 29.821 28.738 0.081 0.000 1.218 278 Q HN 0.611 nan 8.270 nan 0.000 0.405 279 E N 1.269 121.607 120.200 0.229 0.000 2.042 279 E HA -0.005 4.345 4.350 0.001 0.000 0.189 279 E C -0.344 176.364 176.600 0.180 0.000 0.974 279 E CA 0.674 57.199 56.400 0.207 0.000 0.806 279 E CB 0.334 30.152 29.700 0.197 0.000 0.769 279 E HN 0.364 nan 8.360 nan 0.000 0.451 280 T N 1.125 115.822 114.554 0.238 0.000 3.011 280 T HA 0.381 4.732 4.350 0.001 0.000 0.303 280 T C -1.389 173.442 174.700 0.219 0.000 0.997 280 T CA -0.850 61.297 62.100 0.078 0.000 1.007 280 T CB 0.740 69.613 68.868 0.008 0.000 1.017 280 T HN 0.372 nan 8.240 nan 0.000 0.443 281 W N 2.291 123.620 121.300 0.050 0.000 2.594 281 W HA 0.877 5.537 4.660 0.001 0.000 0.365 281 W C -1.170 175.432 176.519 0.138 0.000 1.196 281 W CA -1.434 55.956 57.345 0.075 0.000 1.258 281 W CB 0.628 30.115 29.460 0.046 0.000 1.405 281 W HN 0.495 nan 8.180 nan 0.000 0.640 282 F N 1.903 121.967 119.950 0.190 0.000 2.539 282 F HA 0.606 5.134 4.527 0.001 0.000 0.318 282 F C -1.218 174.635 175.800 0.089 0.000 1.135 282 F CA -1.729 56.306 58.000 0.060 0.000 0.915 282 F CB 1.010 40.039 39.000 0.047 0.000 1.176 282 F HN 0.249 nan 8.300 nan 0.000 0.440 283 I N 8.434 128.635 120.570 -0.615 0.000 2.410 283 I HA 0.354 4.524 4.170 0.001 0.000 0.286 283 I C -2.337 173.374 176.117 -0.676 0.000 1.009 283 I CA -2.100 58.951 61.300 -0.415 0.000 1.111 283 I CB 1.959 39.847 38.000 -0.187 0.000 1.262 283 I HN 0.364 nan 8.210 nan 0.000 0.443 284 P HA 0.104 nan 4.420 nan 0.000 0.274 284 P C 0.206 177.431 177.300 -0.126 0.000 1.231 284 P CA -0.119 62.821 63.100 -0.266 0.000 0.790 284 P CB 0.730 32.441 31.700 0.018 0.000 0.951 285 G N 0.623 109.380 108.800 -0.073 0.000 2.224 285 G HA2 0.268 4.228 3.960 0.001 0.000 0.239 285 G HA3 0.268 4.228 3.960 0.001 0.000 0.239 285 G C 1.016 175.936 174.900 0.034 0.000 1.240 285 G CA 0.410 45.502 45.100 -0.014 0.000 0.896 285 G HN 0.917 nan 8.290 nan 0.000 0.496 286 G N -0.100 108.737 108.800 0.061 0.000 2.134 286 G HA2 0.299 4.260 3.960 0.001 0.000 0.209 286 G HA3 0.299 4.260 3.960 0.001 0.000 0.209 286 G C 0.279 175.321 174.900 0.236 0.000 0.993 286 G CA 0.625 45.834 45.100 0.181 0.000 0.669 286 G HN 2.132 nan 8.290 nan 0.000 0.519 287 A N -1.225 121.666 122.820 0.119 0.000 2.594 287 A HA 1.114 5.434 4.320 0.001 0.000 0.291 287 A C -0.130 177.489 177.584 0.058 0.000 1.105 287 A CA 0.233 52.329 52.037 0.099 0.000 0.694 287 A CB 1.308 20.335 19.000 0.045 0.000 1.291 287 A HN 2.090 nan 8.150 nan 0.000 0.410 288 A N -0.430 122.405 122.820 0.025 0.000 2.380 288 A HA 0.949 5.269 4.320 0.001 0.000 0.315 288 A C 0.133 177.727 177.584 0.017 0.000 1.101 288 A CA -0.084 51.978 52.037 0.043 0.000 0.771 288 A CB 1.570 20.581 19.000 0.017 0.000 1.287 288 A HN 2.206 nan 8.150 nan 0.000 0.436 289 G N -1.149 107.719 108.800 0.114 0.000 2.730 289 G HA2 0.834 4.795 3.960 0.001 0.000 0.289 289 G HA3 0.834 4.795 3.960 0.001 0.000 0.289 289 G C -0.914 174.123 174.900 0.228 0.000 1.341 289 G CA -0.102 45.090 45.100 0.152 0.000 0.932 289 G HN 1.838 nan 8.290 nan 0.000 0.481 290 A N -1.122 121.872 122.820 0.289 0.000 2.488 290 A HA 0.908 5.228 4.320 0.001 0.000 0.298 290 A C -0.438 177.356 177.584 0.349 0.000 1.044 290 A CA 0.049 52.297 52.037 0.352 0.000 0.693 290 A CB 1.527 20.759 19.000 0.388 0.000 1.272 290 A HN 2.129 nan 8.150 nan 0.000 0.402 291 A N 1.184 124.135 122.820 0.218 0.000 2.365 291 A HA 0.809 5.129 4.320 0.001 0.000 0.318 291 A C -1.288 176.418 177.584 0.204 0.000 1.091 291 A CA -0.419 51.612 52.037 -0.010 0.000 0.763 291 A CB 0.845 19.567 19.000 -0.463 0.000 1.248 291 A HN 1.455 nan 8.150 nan 0.000 0.442 292 F N 2.189 122.192 119.950 0.089 0.000 2.444 292 F HA 0.668 5.195 4.527 0.001 0.000 0.342 292 F C -1.225 174.664 175.800 0.149 0.000 1.121 292 F CA -0.590 57.523 58.000 0.187 0.000 0.997 292 F CB 1.312 40.500 39.000 0.313 0.000 1.130 292 F HN 0.583 nan 8.300 nan 0.000 0.454 293 Y N 3.618 123.784 120.300 -0.222 0.000 2.470 293 Y HA 0.456 5.007 4.550 0.001 0.000 0.341 293 Y C -0.978 174.722 175.900 -0.333 0.000 1.021 293 Y CA -1.026 56.928 58.100 -0.244 0.000 1.025 293 Y CB 1.957 40.138 38.460 -0.465 0.000 1.266 293 Y HN 0.532 nan 8.280 nan 0.000 0.448 294 T N 7.055 121.173 114.554 -0.726 0.000 2.733 294 T HA 0.358 4.708 4.350 0.001 0.000 0.294 294 T C -0.573 173.496 174.700 -1.051 0.000 0.956 294 T CA -0.240 61.494 62.100 -0.610 0.000 0.987 294 T CB -0.363 68.364 68.868 -0.235 0.000 0.920 294 T HN 0.368 nan 8.240 nan 0.000 0.470 295 F N 2.395 122.008 119.950 -0.560 0.000 2.538 295 F HA 0.108 4.635 4.527 0.001 0.000 0.371 295 F C 1.797 177.476 175.800 -0.201 0.000 1.087 295 F CA 0.294 58.082 58.000 -0.354 0.000 1.250 295 F CB 0.715 39.613 39.000 -0.170 0.000 1.110 295 F HN 0.608 nan 8.300 nan 0.000 0.570 296 Q N 0.960 120.805 119.800 0.075 0.000 2.245 296 Q HA 0.152 4.492 4.340 0.001 0.000 0.250 296 Q C -0.283 175.750 176.000 0.055 0.000 0.830 296 Q CA 0.110 55.934 55.803 0.035 0.000 0.950 296 Q CB 1.010 29.739 28.738 -0.015 0.000 1.124 296 Q HN 0.569 nan 8.270 nan 0.000 0.502 297 Q N 0.990 120.915 119.800 0.208 0.000 2.375 297 Q HA 0.433 4.774 4.340 0.001 0.000 0.271 297 Q C -2.549 173.671 176.000 0.366 0.000 1.074 297 Q CA -1.925 53.953 55.803 0.125 0.000 0.808 297 Q CB 2.472 31.175 28.738 -0.058 0.000 1.327 297 Q HN 0.003 nan 8.270 nan 0.000 0.441 298 P HA 0.518 nan 4.420 nan 0.000 0.277 298 P C 0.000 177.546 177.300 0.410 0.000 1.271 298 P CA 0.238 63.545 63.100 0.346 0.000 0.795 298 P CB 1.018 32.889 31.700 0.284 0.000 1.101 299 G N -0.821 108.171 108.800 0.321 0.000 2.384 299 G HA2 -0.026 3.935 3.960 0.001 0.000 0.668 299 G HA3 -0.026 3.935 3.960 0.001 0.000 0.668 299 G C -1.189 173.869 174.900 0.263 0.000 1.280 299 G CA -0.776 44.463 45.100 0.232 0.000 0.992 299 G HN 0.484 nan 8.290 nan 0.000 0.512 300 I N 0.655 121.307 120.570 0.137 0.000 2.395 300 I HA 0.462 4.632 4.170 0.001 0.000 0.289 300 I C -0.419 175.782 176.117 0.140 0.000 1.023 300 I CA -0.489 60.908 61.300 0.162 0.000 1.350 300 I CB 0.891 38.898 38.000 0.012 0.000 1.409 300 I HN 0.383 nan 8.210 nan 0.000 0.507 301 Y N 3.925 124.349 120.300 0.206 0.000 2.468 301 Y HA 0.637 5.188 4.550 0.001 0.000 0.342 301 Y C 0.320 176.412 175.900 0.319 0.000 1.021 301 Y CA -1.042 57.223 58.100 0.275 0.000 1.079 301 Y CB 1.876 40.559 38.460 0.372 0.000 1.226 301 Y HN 0.560 nan 8.280 nan 0.000 0.460 302 A N 2.693 125.786 122.820 0.456 0.000 2.276 302 A HA 0.494 4.815 4.320 0.001 0.000 0.316 302 A C -1.855 176.051 177.584 0.537 0.000 1.229 302 A CA -0.541 51.809 52.037 0.523 0.000 0.851 302 A CB 0.004 19.281 19.000 0.463 0.000 1.165 302 A HN 0.696 nan 8.150 nan 0.000 0.513 303 Y N 3.679 124.231 120.300 0.420 0.000 2.353 303 Y HA 0.506 5.056 4.550 0.001 0.000 0.340 303 Y C -0.127 175.957 175.900 0.308 0.000 0.972 303 Y CA -0.450 57.852 58.100 0.335 0.000 1.157 303 Y CB 1.235 39.913 38.460 0.365 0.000 1.157 303 Y HN 0.797 nan 8.280 nan 0.000 0.495 304 V N 3.408 123.211 119.914 -0.184 0.000 3.130 304 V HA 0.541 4.661 4.120 0.001 0.000 0.310 304 V C -0.899 175.091 176.094 -0.173 0.000 1.158 304 V CA -1.255 60.988 62.300 -0.096 0.000 1.029 304 V CB 1.956 33.635 31.823 -0.240 0.000 1.057 304 V HN 0.813 nan 8.190 nan 0.000 0.436 305 N N 1.491 120.163 118.700 -0.047 0.000 2.442 305 N HA 0.131 4.871 4.740 0.001 0.000 0.265 305 N C 0.351 175.767 175.510 -0.158 0.000 1.138 305 N CA 0.108 53.093 53.050 -0.107 0.000 0.956 305 N CB 0.411 38.854 38.487 -0.073 0.000 1.067 305 N HN 0.966 nan 8.380 nan 0.000 0.474 306 H N 3.045 122.005 119.070 -0.183 0.000 2.555 306 H HA 0.050 4.606 4.556 0.001 0.000 0.283 306 H C -0.298 174.971 175.328 -0.098 0.000 1.037 306 H CA 0.002 55.956 56.048 -0.157 0.000 1.169 306 H CB -0.027 29.618 29.762 -0.196 0.000 1.375 306 H HN 0.533 nan 8.280 nan 0.000 0.582 307 N N 1.478 120.174 118.700 -0.006 0.000 2.402 307 N HA -0.027 4.713 4.740 0.001 0.000 0.252 307 N C 1.068 176.520 175.510 -0.098 0.000 1.118 307 N CA -0.102 52.937 53.050 -0.018 0.000 0.945 307 N CB 0.446 38.925 38.487 -0.012 0.000 1.147 307 N HN 0.343 nan 8.380 nan 0.000 0.495 308 L N 3.942 125.114 121.223 -0.086 0.000 2.291 308 L HA -0.054 4.287 4.340 0.001 0.000 0.214 308 L C 1.916 178.797 176.870 0.018 0.000 1.120 308 L CA 0.615 55.422 54.840 -0.056 0.000 0.799 308 L CB -0.082 41.975 42.059 -0.003 0.000 0.925 308 L HN 0.580 nan 8.230 nan 0.000 0.446 309 I N -0.195 120.367 120.570 -0.013 0.000 2.202 309 I HA -0.251 3.920 4.170 0.001 0.000 0.242 309 I C 2.359 178.432 176.117 -0.074 0.000 1.091 309 I CA 1.343 62.632 61.300 -0.019 0.000 1.368 309 I CB -0.286 37.702 38.000 -0.020 0.000 1.058 309 I HN 0.250 nan 8.210 nan 0.000 0.410 310 E N 1.102 121.236 120.200 -0.110 0.000 2.110 310 E HA -0.194 4.156 4.350 0.001 0.000 0.193 310 E C 2.354 178.792 176.600 -0.270 0.000 0.988 310 E CA 1.265 57.565 56.400 -0.166 0.000 0.804 310 E CB -0.188 29.424 29.700 -0.146 0.000 0.745 310 E HN 0.527 nan 8.360 nan 0.000 0.458 311 A N 0.589 123.200 122.820 -0.348 0.000 1.855 311 A HA -0.109 4.211 4.320 0.001 0.000 0.215 311 A C 1.700 178.872 177.584 -0.687 0.000 1.191 311 A CA 1.194 52.847 52.037 -0.640 0.000 0.613 311 A CB -0.483 17.976 19.000 -0.902 0.000 0.829 311 A HN 0.221 nan 8.150 nan 0.000 0.442 312 F N -1.322 118.550 119.950 -0.130 0.000 2.704 312 F HA 0.212 4.739 4.527 0.001 0.000 0.304 312 F C 2.192 177.941 175.800 -0.084 0.000 1.094 312 F CA 0.170 58.113 58.000 -0.096 0.000 1.275 312 F CB 0.593 39.544 39.000 -0.082 0.000 1.073 312 F HN 0.137 nan 8.300 nan 0.000 0.586 313 E N -0.090 120.127 120.200 0.029 0.000 2.332 313 E HA 0.211 4.562 4.350 0.001 0.000 0.202 313 E C 1.963 178.516 176.600 -0.078 0.000 0.877 313 E CA 0.501 56.894 56.400 -0.011 0.000 0.979 313 E CB 0.338 30.029 29.700 -0.015 0.000 0.969 313 E HN 0.366 nan 8.360 nan 0.000 0.495 314 L N -0.633 120.513 121.223 -0.128 0.000 2.554 314 L HA 0.276 4.617 4.340 0.001 0.000 0.225 314 L C 1.319 178.082 176.870 -0.179 0.000 1.104 314 L CA 0.691 55.428 54.840 -0.172 0.000 0.866 314 L CB 0.401 42.356 42.059 -0.173 0.000 1.047 314 L HN 0.253 nan 8.230 nan 0.000 0.468 315 G N 0.088 108.756 108.800 -0.220 0.000 2.192 315 G HA2 -0.186 3.775 3.960 0.001 0.000 0.193 315 G HA3 -0.186 3.775 3.960 0.001 0.000 0.193 315 G C 0.437 175.052 174.900 -0.475 0.000 0.999 315 G CA -0.135 44.811 45.100 -0.256 0.000 0.659 315 G HN 0.314 nan 8.290 nan 0.000 0.503 316 A N 0.229 122.676 122.820 -0.622 0.000 3.091 316 A HA 0.834 5.154 4.320 0.001 0.000 0.264 316 A C 0.707 177.709 177.584 -0.970 0.000 1.673 316 A CA 1.161 52.532 52.037 -1.110 0.000 1.362 316 A CB -0.652 17.857 19.000 -0.819 0.000 1.137 316 A HN 2.034 nan 8.150 nan 0.000 0.617 317 A N 0.507 122.916 122.820 -0.686 0.000 2.408 317 A HA 0.799 5.119 4.320 0.001 0.000 0.295 317 A C -0.204 177.418 177.584 0.063 0.000 1.040 317 A CA 0.195 52.103 52.037 -0.215 0.000 0.707 317 A CB 1.029 19.798 19.000 -0.385 0.000 1.235 317 A HN 1.652 nan 8.150 nan 0.000 0.418 318 A N 1.878 124.903 122.820 0.342 0.000 2.386 318 A HA 0.877 5.198 4.320 0.001 0.000 0.308 318 A C -0.636 177.070 177.584 0.204 0.000 1.128 318 A CA -0.564 51.579 52.037 0.177 0.000 0.789 318 A CB 0.869 20.004 19.000 0.225 0.000 1.325 318 A HN 0.965 nan 8.150 nan 0.000 0.437 319 H N -0.923 118.195 119.070 0.079 0.000 2.621 319 H HA 0.585 5.141 4.556 0.001 0.000 0.360 319 H C -1.561 173.748 175.328 -0.032 0.000 1.163 319 H CA -0.465 55.661 56.048 0.131 0.000 1.194 319 H CB 1.825 31.657 29.762 0.117 0.000 1.649 319 H HN 0.533 nan 8.280 nan 0.000 0.532 320 F N 1.177 121.265 119.950 0.230 0.000 2.443 320 F HA 0.360 4.887 4.527 0.001 0.000 0.335 320 F C 0.001 175.868 175.800 0.113 0.000 1.104 320 F CA -0.820 57.215 58.000 0.059 0.000 1.013 320 F CB 1.525 40.499 39.000 -0.043 0.000 1.136 320 F HN 0.237 nan 8.300 nan 0.000 0.470 321 K N 2.946 123.455 120.400 0.180 0.000 2.307 321 K HA 0.625 4.945 4.320 0.001 0.000 0.263 321 K C -1.392 175.257 176.600 0.081 0.000 0.973 321 K CA -0.663 55.714 56.287 0.149 0.000 0.846 321 K CB 2.124 34.682 32.500 0.097 0.000 1.100 321 K HN 0.300 nan 8.250 nan 0.000 0.438 322 V N 2.802 122.775 119.914 0.098 0.000 2.444 322 V HA 0.260 4.380 4.120 0.001 0.000 0.294 322 V C 0.232 176.373 176.094 0.079 0.000 1.022 322 V CA -0.852 61.439 62.300 -0.015 0.000 0.850 322 V CB 1.627 33.369 31.823 -0.134 0.000 0.992 322 V HN 0.916 nan 8.190 nan 0.000 0.426 323 T N 1.478 116.061 114.554 0.048 0.000 2.902 323 T HA 0.898 5.248 4.350 0.001 0.000 0.280 323 T C 0.326 175.079 174.700 0.088 0.000 0.992 323 T CA 0.224 62.368 62.100 0.075 0.000 1.015 323 T CB 1.760 70.662 68.868 0.057 0.000 1.044 323 T HN 1.741 nan 8.240 nan 0.000 0.520 324 G N 0.209 109.070 108.800 0.101 0.000 2.315 324 G HA2 0.153 4.113 3.960 0.001 0.000 0.296 324 G HA3 0.153 4.113 3.960 0.001 0.000 0.296 324 G C -1.343 173.636 174.900 0.131 0.000 1.289 324 G CA -0.604 44.556 45.100 0.101 0.000 0.996 324 G HN 1.013 nan 8.290 nan 0.000 0.487 325 E N 0.045 120.317 120.200 0.120 0.000 2.249 325 E HA 0.336 4.686 4.350 0.001 0.000 0.280 325 E C -0.147 176.563 176.600 0.183 0.000 1.016 325 E CA -0.910 55.576 56.400 0.144 0.000 0.830 325 E CB 0.798 30.558 29.700 0.099 0.000 1.081 325 E HN 0.578 nan 8.360 nan 0.000 0.395 326 W N 5.205 126.541 121.300 0.059 0.000 2.210 326 W HA 0.042 4.703 4.660 0.001 0.000 0.330 326 W C -0.454 176.100 176.519 0.058 0.000 1.334 326 W CA -0.072 57.309 57.345 0.062 0.000 1.227 326 W CB 0.765 30.254 29.460 0.048 0.000 1.178 326 W HN 0.518 nan 8.180 nan 0.000 0.560 327 N N 4.650 122.907 118.700 -0.739 0.000 2.546 327 N HA 0.019 4.760 4.740 0.001 0.000 0.238 327 N C 0.366 175.596 175.510 -0.467 0.000 0.984 327 N CA -0.018 52.759 53.050 -0.454 0.000 0.935 327 N CB 0.459 38.739 38.487 -0.346 0.000 1.122 327 N HN 0.384 nan 8.380 nan 0.000 0.510 328 D N 1.427 121.808 120.400 -0.032 0.000 2.312 328 D HA -0.140 4.500 4.640 0.001 0.000 0.211 328 D C 0.780 177.124 176.300 0.074 0.000 0.964 328 D CA 0.652 54.755 54.000 0.171 0.000 0.877 328 D CB 0.472 41.419 40.800 0.245 0.000 0.924 328 D HN 0.622 nan 8.370 nan 0.000 0.515 329 D N 0.802 121.204 120.400 0.004 0.000 2.097 329 D HA -0.089 4.551 4.640 0.001 0.000 0.197 329 D C 2.286 178.580 176.300 -0.010 0.000 0.984 329 D CA 0.660 54.662 54.000 0.003 0.000 0.826 329 D CB -0.101 40.693 40.800 -0.011 0.000 0.973 329 D HN 0.139 nan 8.370 nan 0.000 0.460 330 L N -1.096 120.088 121.223 -0.064 0.000 2.093 330 L HA 0.047 4.388 4.340 0.001 0.000 0.208 330 L C 1.226 178.091 176.870 -0.008 0.000 1.085 330 L CA 0.552 55.356 54.840 -0.060 0.000 0.755 330 L CB -0.101 41.880 42.059 -0.129 0.000 0.904 330 L HN 0.186 nan 8.230 nan 0.000 0.435 331 M N -1.346 118.263 119.600 0.016 0.000 2.333 331 M HA 0.298 4.778 4.480 0.001 0.000 0.286 331 M C -1.494 175.032 176.300 0.376 0.000 1.113 331 M CA -0.102 55.306 55.300 0.180 0.000 0.959 331 M CB 2.297 35.042 32.600 0.241 0.000 1.776 331 M HN -0.262 nan 8.290 nan 0.000 0.492 332 T N 1.531 116.254 114.554 0.282 0.000 2.923 332 T HA 0.400 4.751 4.350 0.001 0.000 0.311 332 T C -1.464 173.321 174.700 0.140 0.000 1.183 332 T CA -0.368 61.889 62.100 0.262 0.000 1.020 332 T CB 1.894 70.884 68.868 0.204 0.000 1.165 332 T HN 0.658 nan 8.240 nan 0.000 0.482 333 S N 3.243 118.989 115.700 0.076 0.000 2.411 333 S HA 0.272 4.743 4.470 0.001 0.000 0.304 333 S C 1.416 176.032 174.600 0.026 0.000 1.098 333 S CA -0.644 57.573 58.200 0.028 0.000 1.068 333 S CB -0.173 63.012 63.200 -0.025 0.000 1.032 333 S HN 0.535 nan 8.310 nan 0.000 0.511 334 V N 5.069 125.004 119.914 0.034 0.000 2.358 334 V HA 0.066 4.187 4.120 0.001 0.000 0.246 334 V C 0.726 176.829 176.094 0.015 0.000 1.047 334 V CA 1.150 63.467 62.300 0.029 0.000 1.035 334 V CB -0.394 31.448 31.823 0.031 0.000 0.658 334 V HN 0.745 nan 8.190 nan 0.000 0.452 335 L N 0.225 121.454 121.223 0.010 0.000 2.406 335 L HA 0.769 5.109 4.340 0.001 0.000 0.270 335 L C -0.011 176.855 176.870 -0.006 0.000 0.982 335 L CA -0.469 54.372 54.840 0.001 0.000 0.843 335 L CB 1.020 43.081 42.059 0.003 0.000 1.225 335 L HN 0.042 nan 8.230 nan 0.000 0.412 336 A N 5.798 128.610 122.820 -0.014 0.000 2.466 336 A HA 0.550 4.871 4.320 0.001 0.000 0.238 336 A C -2.190 175.382 177.584 -0.020 0.000 1.074 336 A CA -0.887 51.136 52.037 -0.024 0.000 0.774 336 A CB -0.788 18.192 19.000 -0.033 0.000 1.015 336 A HN 0.671 nan 8.150 nan 0.000 0.498 337 P HA 0.060 nan 4.420 nan 0.000 0.257 337 P C -0.412 176.877 177.300 -0.018 0.000 1.162 337 P CA 1.052 64.141 63.100 -0.020 0.000 0.762 337 P CB 0.155 31.840 31.700 -0.025 0.000 0.753 338 S N 1.341 117.032 115.700 -0.014 0.000 2.547 338 S HA 0.666 5.137 4.470 0.001 0.000 0.270 338 S C 0.196 174.790 174.600 -0.010 0.000 1.150 338 S CA -0.687 57.506 58.200 -0.012 0.000 0.850 338 S CB 1.088 64.282 63.200 -0.011 0.000 1.118 338 S HN 0.523 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925