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 1npn_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WAVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.600 177.584 0.026 0.000 1.274 4 A CA 0.000 52.059 52.037 0.037 0.000 0.836 4 A CB 0.000 19.032 19.000 0.053 0.000 0.831 5 T N -0.027 114.535 114.554 0.014 0.000 2.788 5 T HA 0.433 4.785 4.350 0.003 0.000 0.333 5 T C 1.528 176.226 174.700 -0.004 0.000 1.090 5 T CA 0.576 62.679 62.100 0.005 0.000 1.094 5 T CB 0.710 69.578 68.868 -0.001 0.000 0.999 5 T HN 2.072 nan 8.240 nan 0.000 0.549 6 A N 1.541 124.355 122.820 -0.009 0.000 1.930 6 A HA 0.229 4.551 4.320 0.003 0.000 0.217 6 A C 2.693 180.257 177.584 -0.033 0.000 1.175 6 A CA 1.667 53.691 52.037 -0.022 0.000 0.627 6 A CB -1.464 17.525 19.000 -0.018 0.000 0.815 6 A HN 1.273 nan 8.150 nan 0.000 0.443 7 A N -0.071 122.733 122.820 -0.026 0.000 1.930 7 A HA -0.140 4.182 4.320 0.003 0.000 0.217 7 A C 1.880 179.443 177.584 -0.035 0.000 1.175 7 A CA 1.550 53.569 52.037 -0.030 0.000 0.627 7 A CB -0.491 18.496 19.000 -0.021 0.000 0.815 7 A HN 0.625 nan 8.150 nan 0.000 0.443 8 E N -0.148 120.036 120.200 -0.027 0.000 2.077 8 E HA -0.167 4.185 4.350 0.003 0.000 0.193 8 E C 1.857 178.429 176.600 -0.046 0.000 0.989 8 E CA 1.181 57.567 56.400 -0.024 0.000 0.800 8 E CB -0.233 29.464 29.700 -0.004 0.000 0.746 8 E HN 0.560 nan 8.360 nan 0.000 0.452 9 I N 1.072 121.600 120.570 -0.069 0.000 2.179 9 I HA -0.216 3.956 4.170 0.003 0.000 0.242 9 I C 2.517 178.529 176.117 -0.175 0.000 1.088 9 I CA 1.148 62.353 61.300 -0.158 0.000 1.357 9 I CB -1.282 36.607 38.000 -0.185 0.000 1.051 9 I HN 0.042 nan 8.210 nan 0.000 0.409 10 A N 0.828 123.576 122.820 -0.120 0.000 1.972 10 A HA -0.035 4.287 4.320 0.003 0.000 0.219 10 A C 2.459 179.991 177.584 -0.088 0.000 1.169 10 A CA 1.657 53.632 52.037 -0.105 0.000 0.635 10 A CB -0.574 18.382 19.000 -0.073 0.000 0.810 10 A HN 0.429 nan 8.150 nan 0.000 0.446 11 A N -0.564 122.213 122.820 -0.072 0.000 2.119 11 A HA 0.319 4.641 4.320 0.003 0.000 0.216 11 A C 1.012 178.562 177.584 -0.057 0.000 1.152 11 A CA -0.052 51.952 52.037 -0.055 0.000 0.708 11 A CB -0.446 18.531 19.000 -0.039 0.000 0.805 11 A HN 0.455 nan 8.150 nan 0.000 0.460 12 L N 0.780 121.958 121.223 -0.074 0.000 2.483 12 L HA 0.135 4.477 4.340 0.003 0.000 0.276 12 L C -2.176 174.656 176.870 -0.064 0.000 1.213 12 L CA -1.568 53.234 54.840 -0.062 0.000 0.843 12 L CB -0.032 41.980 42.059 -0.078 0.000 1.107 12 L HN 0.089 nan 8.230 nan 0.000 0.487 13 P HA 0.213 nan 4.420 nan 0.000 0.271 13 P C -0.987 176.277 177.300 -0.061 0.000 1.218 13 P CA -0.368 62.703 63.100 -0.049 0.000 0.780 13 P CB 0.636 32.313 31.700 -0.038 0.000 0.901 14 R N 1.586 122.045 120.500 -0.068 0.000 2.445 14 R HA 0.468 4.810 4.340 0.003 0.000 0.308 14 R C -0.423 175.824 176.300 -0.088 0.000 0.961 14 R CA -0.434 55.616 56.100 -0.083 0.000 0.862 14 R CB 1.107 31.356 30.300 -0.085 0.000 1.144 14 R HN 0.419 nan 8.270 nan 0.000 0.447 15 Q N 2.552 122.283 119.800 -0.114 0.000 2.292 15 Q HA 0.331 4.673 4.340 0.003 0.000 0.270 15 Q C -1.095 174.783 176.000 -0.203 0.000 1.024 15 Q CA -0.724 55.001 55.803 -0.129 0.000 0.768 15 Q CB 1.469 30.142 28.738 -0.108 0.000 1.250 15 Q HN 0.414 nan 8.270 nan 0.000 0.447 16 K N 1.937 122.227 120.400 -0.183 0.000 2.205 16 K HA 0.470 4.792 4.320 0.003 0.000 0.279 16 K C -0.897 175.545 176.600 -0.265 0.000 1.027 16 K CA -0.404 55.746 56.287 -0.228 0.000 0.932 16 K CB 1.614 34.030 32.500 -0.140 0.000 1.032 16 K HN 0.302 nan 8.250 nan 0.000 0.466 17 V N 2.842 122.511 119.914 -0.408 0.000 2.680 17 V HA 0.180 4.302 4.120 0.003 0.000 0.309 17 V C -0.477 175.491 176.094 -0.210 0.000 1.052 17 V CA -0.928 61.147 62.300 -0.374 0.000 0.908 17 V CB 1.882 33.295 31.823 -0.683 0.000 1.001 17 V HN 0.728 nan 8.190 nan 0.000 0.431 18 E N 3.962 124.105 120.200 -0.095 0.000 2.200 18 E HA 0.473 4.825 4.350 0.003 0.000 0.283 18 E C -0.897 175.741 176.600 0.063 0.000 1.015 18 E CA -0.378 56.024 56.400 0.004 0.000 0.819 18 E CB 1.558 31.272 29.700 0.024 0.000 1.081 18 E HN 0.452 nan 8.360 nan 0.000 0.397 19 L N 2.745 124.043 121.223 0.126 0.000 2.439 19 L HA 0.360 4.702 4.340 0.003 0.000 0.261 19 L C 0.116 177.102 176.870 0.194 0.000 1.153 19 L CA -0.668 54.291 54.840 0.197 0.000 0.808 19 L CB 0.775 42.953 42.059 0.198 0.000 1.126 19 L HN 0.355 nan 8.230 nan 0.000 0.460 20 V N -2.395 117.665 119.914 0.243 0.000 2.914 20 V HA 0.521 4.643 4.120 0.003 0.000 0.314 20 V C -0.838 175.396 176.094 0.234 0.000 1.084 20 V CA -1.073 61.357 62.300 0.216 0.000 0.963 20 V CB 1.977 33.938 31.823 0.231 0.000 1.025 20 V HN 0.536 nan 8.190 nan 0.000 0.432 21 D N 3.184 123.715 120.400 0.219 0.000 2.345 21 D HA 0.406 5.048 4.640 0.003 0.000 0.247 21 D C -2.491 173.964 176.300 0.259 0.000 1.108 21 D CA -1.153 52.976 54.000 0.215 0.000 0.894 21 D CB 1.146 42.049 40.800 0.173 0.000 1.203 21 D HN 0.492 nan 8.370 nan 0.000 0.430 22 P HA 0.052 nan 4.420 nan 0.000 0.268 22 P C -1.777 175.531 177.300 0.015 0.000 1.208 22 P CA -0.797 62.354 63.100 0.086 0.000 0.777 22 P CB 0.215 31.894 31.700 -0.034 0.000 0.875 23 P HA 0.025 nan 4.420 nan 0.000 0.249 23 P C -0.253 176.934 177.300 -0.189 0.000 1.229 23 P CA 0.438 63.378 63.100 -0.266 0.000 0.788 23 P CB 0.103 31.546 31.700 -0.430 0.000 1.072 24 F N 0.070 120.122 119.950 0.171 0.000 2.403 24 F HA 0.264 4.792 4.527 0.003 0.000 0.320 24 F C 1.112 176.989 175.800 0.128 0.000 1.176 24 F CA -0.494 57.591 58.000 0.143 0.000 1.206 24 F CB 0.392 39.463 39.000 0.118 0.000 1.235 24 F HN -0.358 nan 8.300 nan 0.000 0.565 25 V N 0.382 120.460 119.914 0.272 0.000 2.789 25 V HA 0.213 4.335 4.120 0.003 0.000 0.311 25 V C -0.034 176.182 176.094 0.204 0.000 1.073 25 V CA -1.112 61.285 62.300 0.163 0.000 0.921 25 V CB 1.550 33.398 31.823 0.041 0.000 1.009 25 V HN 0.828 nan 8.190 nan 0.000 0.426 26 H N 2.738 121.943 119.070 0.224 0.000 2.822 26 H HA 0.458 5.016 4.556 0.003 0.000 0.373 26 H C 0.245 175.756 175.328 0.305 0.000 1.223 26 H CA 0.003 56.190 56.048 0.230 0.000 1.436 26 H CB 0.893 30.794 29.762 0.232 0.000 1.439 26 H HN 0.797 nan 8.280 nan 0.000 0.618 27 A N 2.902 125.982 122.820 0.433 0.000 2.546 27 A HA 0.178 4.500 4.320 0.003 0.000 0.243 27 A C 0.109 177.952 177.584 0.431 0.000 1.063 27 A CA 0.422 52.639 52.037 0.301 0.000 0.757 27 A CB -0.433 18.679 19.000 0.186 0.000 0.991 27 A HN 1.031 nan 8.150 nan 0.000 0.503 28 H N -0.270 118.885 119.070 0.141 0.000 2.967 28 H HA 0.664 5.222 4.556 0.003 0.000 0.318 28 H C -1.382 174.009 175.328 0.106 0.000 1.375 28 H CA -0.197 55.940 56.048 0.148 0.000 1.132 28 H CB 0.823 30.641 29.762 0.094 0.000 1.848 28 H HN 0.597 nan 8.280 nan 0.000 0.524 29 S N -0.276 115.527 115.700 0.171 0.000 2.472 29 S HA 0.190 4.662 4.470 0.003 0.000 0.303 29 S C 0.755 175.485 174.600 0.216 0.000 1.099 29 S CA -0.486 57.748 58.200 0.056 0.000 1.077 29 S CB 1.817 65.039 63.200 0.036 0.000 1.031 29 S HN 0.671 nan 8.310 nan 0.000 0.487 30 Q N 1.851 121.674 119.800 0.040 0.000 2.046 30 Q HA 0.028 4.370 4.340 0.003 0.000 0.200 30 Q C 0.186 176.297 176.000 0.186 0.000 0.975 30 Q CA 1.070 56.916 55.803 0.071 0.000 0.836 30 Q CB -0.014 28.584 28.738 -0.233 0.000 0.896 30 Q HN 0.546 nan 8.270 nan 0.000 0.428 31 V N 1.463 121.392 119.914 0.026 0.000 2.546 31 V HA 0.289 4.411 4.120 0.003 0.000 0.284 31 V C 0.021 175.996 176.094 -0.198 0.000 1.050 31 V CA -0.649 61.628 62.300 -0.038 0.000 0.981 31 V CB 1.080 32.864 31.823 -0.064 0.000 0.990 31 V HN 0.276 nan 8.190 nan 0.000 0.474 32 A N 4.571 127.111 122.820 -0.467 0.000 2.498 32 A HA 0.242 4.564 4.320 0.003 0.000 0.239 32 A C 0.286 177.690 177.584 -0.299 0.000 1.068 32 A CA -0.017 51.584 52.037 -0.727 0.000 0.766 32 A CB -0.051 18.596 19.000 -0.588 0.000 1.003 32 A HN 0.873 nan 8.150 nan 0.000 0.497 33 E N 1.193 121.260 120.200 -0.222 0.000 2.092 33 E HA 0.495 4.847 4.350 0.003 0.000 0.271 33 E C 0.527 177.077 176.600 -0.084 0.000 0.919 33 E CA 0.400 56.734 56.400 -0.110 0.000 0.760 33 E CB 1.152 30.812 29.700 -0.066 0.000 1.106 33 E HN 1.370 nan 8.360 nan 0.000 0.408 34 G N 2.231 110.989 108.800 -0.070 0.000 2.728 34 G HA2 -0.141 3.821 3.960 0.003 0.000 0.294 34 G HA3 -0.141 3.821 3.960 0.003 0.000 0.294 34 G C 0.258 175.129 174.900 -0.049 0.000 1.342 34 G CA -0.740 44.331 45.100 -0.049 0.000 0.866 34 G HN 0.688 nan 8.290 nan 0.000 0.534 35 G N -0.361 108.422 108.800 -0.029 0.000 2.510 35 G HA2 0.707 4.668 3.960 0.003 0.000 0.280 35 G HA3 0.707 4.668 3.960 0.003 0.000 0.280 35 G C -2.354 172.544 174.900 -0.003 0.000 1.386 35 G CA -0.448 44.642 45.100 -0.017 0.000 1.047 35 G HN 0.697 nan 8.290 nan 0.000 0.527 36 P HA 0.198 nan 4.420 nan 0.000 0.265 36 P C -0.523 176.816 177.300 0.064 0.000 1.193 36 P CA 0.562 63.697 63.100 0.058 0.000 0.765 36 P CB 0.567 32.323 31.700 0.093 0.000 0.823 37 K N 0.980 121.426 120.400 0.077 0.000 2.444 37 K HA 0.556 4.878 4.320 0.003 0.000 0.252 37 K C -1.246 175.398 176.600 0.073 0.000 0.993 37 K CA -1.066 55.248 56.287 0.045 0.000 0.847 37 K CB 1.987 34.493 32.500 0.010 0.000 1.340 37 K HN -0.011 nan 8.250 nan 0.000 0.446 38 V N 2.613 122.526 119.914 -0.002 0.000 2.334 38 V HA 0.168 4.290 4.120 0.003 0.000 0.267 38 V C -0.522 175.525 176.094 -0.079 0.000 1.040 38 V CA -0.745 61.539 62.300 -0.028 0.000 0.866 38 V CB 1.114 32.870 31.823 -0.111 0.000 1.019 38 V HN 0.419 nan 8.190 nan 0.000 0.468 39 V N 5.538 125.397 119.914 -0.091 0.000 2.406 39 V HA 0.313 4.435 4.120 0.003 0.000 0.272 39 V C 0.274 176.181 176.094 -0.313 0.000 1.043 39 V CA -0.563 61.608 62.300 -0.215 0.000 0.915 39 V CB 1.057 32.791 31.823 -0.149 0.000 0.988 39 V HN 0.873 nan 8.190 nan 0.000 0.466 40 E N 4.637 124.587 120.200 -0.416 0.000 2.175 40 E HA 0.626 4.978 4.350 0.003 0.000 0.278 40 E C -1.324 174.959 176.600 -0.528 0.000 0.969 40 E CA -0.238 55.969 56.400 -0.322 0.000 0.796 40 E CB 1.604 31.191 29.700 -0.189 0.000 1.104 40 E HN 0.542 nan 8.360 nan 0.000 0.395 41 F N 0.477 120.389 119.950 -0.063 0.000 2.577 41 F HA 0.475 5.004 4.527 0.003 0.000 0.318 41 F C 0.174 175.962 175.800 -0.020 0.000 1.065 41 F CA -0.738 57.231 58.000 -0.053 0.000 0.929 41 F CB 2.491 41.460 39.000 -0.053 0.000 1.237 41 F HN 0.167 nan 8.300 nan 0.000 0.468 42 T N 3.199 117.869 114.554 0.194 0.000 2.881 42 T HA 0.647 4.998 4.350 0.003 0.000 0.290 42 T C -0.743 174.034 174.700 0.129 0.000 1.000 42 T CA -0.648 61.528 62.100 0.127 0.000 0.978 42 T CB 1.293 70.208 68.868 0.079 0.000 0.997 42 T HN 0.406 nan 8.240 nan 0.000 0.443 43 M N 2.792 122.463 119.600 0.119 0.000 2.326 43 M HA 0.507 4.989 4.480 0.003 0.000 0.292 43 M C -1.148 175.232 176.300 0.132 0.000 1.081 43 M CA -0.983 54.395 55.300 0.130 0.000 0.919 43 M CB 2.551 35.235 32.600 0.140 0.000 1.634 43 M HN 0.246 nan 8.290 nan 0.000 0.451 44 V N 4.165 124.147 119.914 0.114 0.000 2.427 44 V HA 0.468 4.589 4.120 0.003 0.000 0.286 44 V C -0.036 176.098 176.094 0.068 0.000 1.034 44 V CA -0.632 61.718 62.300 0.085 0.000 0.893 44 V CB 1.694 33.556 31.823 0.064 0.000 0.982 44 V HN 0.695 nan 8.190 nan 0.000 0.452 45 I N 4.434 125.017 120.570 0.022 0.000 2.474 45 I HA 0.326 4.498 4.170 0.003 0.000 0.287 45 I C 0.281 176.348 176.117 -0.084 0.000 1.048 45 I CA 0.060 61.300 61.300 -0.100 0.000 1.383 45 I CB 0.709 38.561 38.000 -0.247 0.000 1.412 45 I HN 0.645 nan 8.210 nan 0.000 0.531 46 E N 5.907 126.044 120.200 -0.104 0.000 2.199 46 E HA 0.347 4.699 4.350 0.003 0.000 0.265 46 E C -1.222 175.336 176.600 -0.071 0.000 0.882 46 E CA -0.704 55.664 56.400 -0.052 0.000 0.759 46 E CB 1.866 31.556 29.700 -0.016 0.000 1.148 46 E HN 0.497 nan 8.360 nan 0.000 0.412 47 E N 3.724 123.914 120.200 -0.017 0.000 2.115 47 E HA 0.209 4.561 4.350 0.003 0.000 0.282 47 E C -0.591 176.028 176.600 0.032 0.000 0.987 47 E CA -0.389 56.021 56.400 0.017 0.000 0.797 47 E CB 0.909 30.665 29.700 0.093 0.000 1.086 47 E HN 0.332 nan 8.360 nan 0.000 0.397 48 K N 1.864 122.268 120.400 0.007 0.000 2.527 48 K HA 0.426 4.747 4.320 0.003 0.000 0.260 48 K C -0.955 175.592 176.600 -0.089 0.000 0.937 48 K CA -1.080 55.196 56.287 -0.018 0.000 0.826 48 K CB 1.790 34.274 32.500 -0.027 0.000 1.359 48 K HN 0.073 nan 8.250 nan 0.000 0.434 49 K N 2.652 122.960 120.400 -0.153 0.000 2.276 49 K HA 0.351 4.673 4.320 0.003 0.000 0.283 49 K C 0.027 176.515 176.600 -0.187 0.000 1.044 49 K CA -0.413 55.705 56.287 -0.282 0.000 0.944 49 K CB 0.469 32.778 32.500 -0.318 0.000 1.012 49 K HN 0.613 nan 8.250 nan 0.000 0.472 50 I N -1.296 119.148 120.570 -0.210 0.000 2.828 50 I HA 0.458 4.629 4.170 0.003 0.000 0.302 50 I C -0.626 175.365 176.117 -0.210 0.000 1.101 50 I CA -1.401 59.797 61.300 -0.170 0.000 1.031 50 I CB 1.887 39.803 38.000 -0.141 0.000 1.231 50 I HN 0.078 nan 8.210 nan 0.000 0.427 51 V N 4.968 124.782 119.914 -0.165 0.000 2.439 51 V HA 0.297 4.419 4.120 0.003 0.000 0.282 51 V C 0.914 176.895 176.094 -0.189 0.000 1.039 51 V CA -0.348 61.847 62.300 -0.175 0.000 0.913 51 V CB 1.435 33.190 31.823 -0.113 0.000 0.983 51 V HN 0.827 nan 8.190 nan 0.000 0.460 52 I N 0.145 120.555 120.570 -0.267 0.000 4.082 52 I HA 0.447 4.619 4.170 0.003 0.000 0.337 52 I C 0.111 176.136 176.117 -0.154 0.000 1.352 52 I CA -0.104 61.044 61.300 -0.253 0.000 1.097 52 I CB 0.533 38.251 38.000 -0.470 0.000 1.048 52 I HN 0.671 nan 8.210 nan 0.000 0.393 53 D N -0.247 120.083 120.400 -0.117 0.000 2.752 53 D HA 0.125 4.767 4.640 0.003 0.000 0.313 53 D C -0.125 176.163 176.300 -0.020 0.000 1.225 53 D CA -0.270 53.715 54.000 -0.024 0.000 0.976 53 D CB 0.380 41.222 40.800 0.071 0.000 1.443 53 D HN 0.036 nan 8.370 nan 0.000 0.515 54 D N -1.173 119.229 120.400 0.003 0.000 2.349 54 D HA 0.168 4.810 4.640 0.003 0.000 0.224 54 D C 0.976 177.283 176.300 0.012 0.000 1.029 54 D CA 0.329 54.330 54.000 0.002 0.000 0.879 54 D CB -0.245 40.558 40.800 0.005 0.000 0.906 54 D HN 0.441 nan 8.370 nan 0.000 0.528 55 A N -0.239 122.597 122.820 0.026 0.000 2.465 55 A HA 0.618 4.940 4.320 0.003 0.000 0.255 55 A C 1.769 179.370 177.584 0.028 0.000 1.274 55 A CA 0.047 52.111 52.037 0.044 0.000 0.920 55 A CB -0.476 18.583 19.000 0.098 0.000 1.033 55 A HN 0.445 nan 8.150 nan 0.000 0.516 56 G N -0.363 108.432 108.800 -0.008 0.000 2.153 56 G HA2 -0.253 3.709 3.960 0.003 0.000 0.252 56 G HA3 -0.253 3.709 3.960 0.003 0.000 0.252 56 G C 0.385 175.252 174.900 -0.055 0.000 0.994 56 G CA 0.520 45.602 45.100 -0.031 0.000 0.698 56 G HN 0.616 nan 8.290 nan 0.000 0.521 57 T N 1.217 115.724 114.554 -0.078 0.000 2.902 57 T HA 0.393 4.745 4.350 0.003 0.000 0.301 57 T C 0.460 175.017 174.700 -0.240 0.000 1.012 57 T CA 0.604 62.608 62.100 -0.160 0.000 1.151 57 T CB 1.011 69.668 68.868 -0.351 0.000 0.946 57 T HN 0.489 nan 8.240 nan 0.000 0.542 58 E N 1.387 121.468 120.200 -0.199 0.000 2.212 58 E HA 0.658 5.010 4.350 0.003 0.000 0.270 58 E C -0.957 175.483 176.600 -0.266 0.000 0.956 58 E CA -0.901 55.364 56.400 -0.226 0.000 0.825 58 E CB 1.984 31.593 29.700 -0.152 0.000 1.167 58 E HN 0.234 nan 8.360 nan 0.000 0.400 59 V N 1.938 121.648 119.914 -0.339 0.000 2.841 59 V HA 0.130 4.252 4.120 0.003 0.000 0.310 59 V C -0.830 175.111 176.094 -0.255 0.000 1.090 59 V CA -0.810 61.293 62.300 -0.328 0.000 0.930 59 V CB 2.035 33.443 31.823 -0.692 0.000 1.014 59 V HN 0.697 nan 8.190 nan 0.000 0.425 60 H N 3.435 122.449 119.070 -0.095 0.000 2.969 60 H HA 0.460 5.018 4.556 0.003 0.000 0.269 60 H C 0.381 175.643 175.328 -0.110 0.000 1.223 60 H CA 0.122 56.137 56.048 -0.055 0.000 1.400 60 H CB 1.207 30.983 29.762 0.023 0.000 1.500 60 H HN 0.794 nan 8.280 nan 0.000 0.486 61 A N 4.711 127.494 122.820 -0.062 0.000 2.388 61 A HA 0.319 4.641 4.320 0.003 0.000 0.257 61 A C 0.447 177.985 177.584 -0.076 0.000 1.095 61 A CA -0.401 51.603 52.037 -0.056 0.000 0.791 61 A CB 0.430 19.407 19.000 -0.038 0.000 1.029 61 A HN 0.590 nan 8.150 nan 0.000 0.489 62 M N 2.380 121.900 119.600 -0.133 0.000 2.036 62 M HA 0.429 4.911 4.480 0.003 0.000 0.337 62 M C -0.144 175.998 176.300 -0.264 0.000 1.012 62 M CA -0.206 54.961 55.300 -0.221 0.000 0.962 62 M CB 0.416 32.866 32.600 -0.249 0.000 1.423 62 M HN 0.743 nan 8.290 nan 0.000 0.405 63 A N 3.697 126.373 122.820 -0.240 0.000 2.291 63 A HA 0.755 5.077 4.320 0.003 0.000 0.311 63 A C -0.827 176.677 177.584 -0.132 0.000 1.224 63 A CA -0.532 51.416 52.037 -0.149 0.000 0.821 63 A CB 0.442 19.418 19.000 -0.040 0.000 1.172 63 A HN 0.595 nan 8.150 nan 0.000 0.494 64 F N 2.291 122.236 119.950 -0.008 0.000 2.543 64 F HA 0.145 4.674 4.527 0.003 0.000 0.375 64 F C 1.435 177.264 175.800 0.050 0.000 1.075 64 F CA 1.185 59.203 58.000 0.030 0.000 1.225 64 F CB 0.234 39.317 39.000 0.140 0.000 1.099 64 F HN 0.833 nan 8.300 nan 0.000 0.561 65 N N 2.093 120.930 118.700 0.229 0.000 2.753 65 N HA -0.222 4.520 4.740 0.003 0.000 0.251 65 N C 0.986 176.563 175.510 0.112 0.000 1.097 65 N CA 1.340 54.486 53.050 0.159 0.000 0.786 65 N CB -1.100 37.494 38.487 0.178 0.000 1.137 65 N HN 1.116 nan 8.380 nan 0.000 0.566 66 G N -2.529 106.317 108.800 0.077 0.000 2.184 66 G HA2 -0.302 3.660 3.960 0.003 0.000 0.264 66 G HA3 -0.302 3.660 3.960 0.003 0.000 0.264 66 G C 0.141 175.073 174.900 0.054 0.000 0.975 66 G CA 1.482 46.611 45.100 0.048 0.000 0.642 66 G HN 1.390 nan 8.290 nan 0.000 0.536 67 T N -2.803 111.801 114.554 0.084 0.000 2.916 67 T HA 0.724 5.076 4.350 0.003 0.000 0.292 67 T C -0.677 174.069 174.700 0.077 0.000 1.055 67 T CA -0.523 61.623 62.100 0.077 0.000 1.009 67 T CB 3.026 71.951 68.868 0.096 0.000 1.118 67 T HN 0.824 nan 8.240 nan 0.000 0.497 68 V N 3.957 123.901 119.914 0.049 0.000 2.376 68 V HA 0.486 4.607 4.120 0.003 0.000 0.287 68 V C -2.073 174.008 176.094 -0.021 0.000 1.015 68 V CA -1.802 60.517 62.300 0.031 0.000 0.834 68 V CB 1.420 33.283 31.823 0.067 0.000 1.001 68 V HN 0.849 nan 8.190 nan 0.000 0.428 69 P HA 0.254 nan 4.420 nan 0.000 0.277 69 P C 0.314 177.674 177.300 0.099 0.000 1.271 69 P CA -0.023 63.069 63.100 -0.014 0.000 0.795 69 P CB 1.102 32.755 31.700 -0.079 0.000 1.101 70 G N 0.468 109.363 108.800 0.158 0.000 2.636 70 G HA2 0.302 4.264 3.960 0.003 0.000 0.246 70 G HA3 0.302 4.264 3.960 0.003 0.000 0.246 70 G C -2.252 172.824 174.900 0.294 0.000 1.216 70 G CA -1.022 44.248 45.100 0.283 0.000 0.854 70 G HN 0.432 nan 8.290 nan 0.000 0.572 71 P HA 0.099 nan 4.420 nan 0.000 0.272 71 P C -0.434 176.987 177.300 0.202 0.000 1.223 71 P CA -0.506 62.753 63.100 0.264 0.000 0.784 71 P CB 1.211 33.036 31.700 0.207 0.000 0.923 72 L N 3.006 124.300 121.223 0.117 0.000 2.319 72 L HA 0.274 4.615 4.340 0.003 0.000 0.280 72 L C 0.262 177.109 176.870 -0.038 0.000 1.099 72 L CA 0.166 54.939 54.840 -0.111 0.000 0.828 72 L CB -0.119 41.796 42.059 -0.239 0.000 1.150 72 L HN 0.318 nan 8.230 nan 0.000 0.442 73 M N 4.967 124.488 119.600 -0.132 0.000 2.300 73 M HA 0.480 4.962 4.480 0.003 0.000 0.348 73 M C -1.045 175.219 176.300 -0.060 0.000 1.151 73 M CA -0.645 54.494 55.300 -0.268 0.000 1.046 73 M CB 1.776 33.860 32.600 -0.859 0.000 1.647 73 M HN 0.279 nan 8.290 nan 0.000 0.451 74 V N 4.446 124.490 119.914 0.218 0.000 2.487 74 V HA 0.731 4.853 4.120 0.003 0.000 0.298 74 V C -0.265 175.946 176.094 0.194 0.000 1.028 74 V CA -0.696 61.605 62.300 0.001 0.000 0.860 74 V CB 1.598 33.169 31.823 -0.420 0.000 0.991 74 V HN 0.766 nan 8.190 nan 0.000 0.427 75 V N 1.883 121.821 119.914 0.041 0.000 3.105 75 V HA 0.746 4.868 4.120 0.003 0.000 0.311 75 V C -1.079 174.928 176.094 -0.145 0.000 1.287 75 V CA -0.875 61.462 62.300 0.062 0.000 1.066 75 V CB 2.285 34.151 31.823 0.072 0.000 1.105 75 V HN 0.819 nan 8.190 nan 0.000 0.462 76 H N -0.442 118.662 119.070 0.057 0.000 2.670 76 H HA 0.574 5.132 4.556 0.003 0.000 0.361 76 H C -0.260 175.079 175.328 0.019 0.000 1.169 76 H CA -0.292 55.786 56.048 0.049 0.000 1.198 76 H CB 1.400 31.186 29.762 0.041 0.000 1.700 76 H HN 0.907 nan 8.280 nan 0.000 0.542 77 Q N 1.247 121.135 119.800 0.146 0.000 2.283 77 Q HA -0.100 4.242 4.340 0.003 0.000 0.301 77 Q C -0.382 175.632 176.000 0.022 0.000 1.063 77 Q CA 0.676 56.523 55.803 0.074 0.000 0.952 77 Q CB 0.138 28.933 28.738 0.094 0.000 1.166 77 Q HN 0.720 nan 8.270 nan 0.000 0.381 78 D N 1.620 121.980 120.400 -0.067 0.000 3.006 78 D HA -0.168 4.474 4.640 0.003 0.000 0.205 78 D C -0.859 175.327 176.300 -0.191 0.000 1.075 78 D CA 1.133 55.044 54.000 -0.148 0.000 1.000 78 D CB -0.611 40.150 40.800 -0.066 0.000 1.097 78 D HN 0.587 nan 8.370 nan 0.000 0.426 79 D N -0.938 119.386 120.400 -0.128 0.000 2.411 79 D HA 0.352 4.994 4.640 0.003 0.000 0.251 79 D C 0.316 176.454 176.300 -0.270 0.000 1.201 79 D CA 0.098 54.066 54.000 -0.055 0.000 0.996 79 D CB 0.359 41.168 40.800 0.014 0.000 1.101 79 D HN -0.016 nan 8.370 nan 0.000 0.504 80 Y N -0.115 120.082 120.300 -0.172 0.000 2.409 80 Y HA 0.429 4.981 4.550 0.003 0.000 0.339 80 Y C 0.026 175.702 175.900 -0.373 0.000 1.033 80 Y CA -0.853 57.070 58.100 -0.295 0.000 1.094 80 Y CB 1.411 39.745 38.460 -0.210 0.000 1.210 80 Y HN 0.095 nan 8.280 nan 0.000 0.456 81 L N 3.137 124.017 121.223 -0.571 0.000 2.287 81 L HA 0.501 4.843 4.340 0.003 0.000 0.287 81 L C -0.684 175.969 176.870 -0.363 0.000 1.022 81 L CA -0.417 54.127 54.840 -0.493 0.000 0.814 81 L CB 1.017 42.550 42.059 -0.876 0.000 1.217 81 L HN 0.741 nan 8.230 nan 0.000 0.420 82 E N 5.878 126.011 120.200 -0.113 0.000 2.141 82 E HA 0.292 4.644 4.350 0.003 0.000 0.259 82 E C -1.620 175.007 176.600 0.046 0.000 0.883 82 E CA -0.555 55.816 56.400 -0.048 0.000 0.744 82 E CB 1.351 31.018 29.700 -0.054 0.000 1.150 82 E HN 0.574 nan 8.360 nan 0.000 0.420 83 L N 4.397 125.675 121.223 0.092 0.000 2.282 83 L HA 0.453 4.795 4.340 0.003 0.000 0.288 83 L C -0.746 176.200 176.870 0.126 0.000 1.033 83 L CA -0.280 54.657 54.840 0.161 0.000 0.807 83 L CB 1.694 43.898 42.059 0.241 0.000 1.209 83 L HN 0.555 nan 8.230 nan 0.000 0.423 84 T N 6.035 120.656 114.554 0.111 0.000 2.733 84 T HA 0.365 4.716 4.350 0.003 0.000 0.294 84 T C -0.355 174.409 174.700 0.106 0.000 0.956 84 T CA -0.223 61.931 62.100 0.090 0.000 0.987 84 T CB 0.966 69.873 68.868 0.065 0.000 0.920 84 T HN 0.347 nan 8.240 nan 0.000 0.470 85 L N 5.883 127.174 121.223 0.113 0.000 2.313 85 L HA 0.670 5.012 4.340 0.003 0.000 0.283 85 L C -1.083 175.855 176.870 0.113 0.000 1.013 85 L CA -0.496 54.422 54.840 0.130 0.000 0.816 85 L CB 0.783 42.938 42.059 0.159 0.000 1.236 85 L HN 0.592 nan 8.230 nan 0.000 0.419 86 I N 4.483 125.117 120.570 0.107 0.000 2.433 86 I HA 0.397 4.569 4.170 0.003 0.000 0.292 86 I C -0.572 175.596 176.117 0.085 0.000 1.001 86 I CA -0.609 60.743 61.300 0.087 0.000 1.119 86 I CB 1.800 39.843 38.000 0.072 0.000 1.289 86 I HN 0.556 nan 8.210 nan 0.000 0.438 87 N N 7.958 126.710 118.700 0.087 0.000 2.696 87 N HA 0.418 5.160 4.740 0.003 0.000 0.246 87 N C -2.763 172.795 175.510 0.081 0.000 1.057 87 N CA -2.164 50.947 53.050 0.101 0.000 0.867 87 N CB 1.196 39.769 38.487 0.143 0.000 1.141 87 N HN 0.124 nan 8.380 nan 0.000 0.517 88 P HA -0.013 nan 4.420 nan 0.000 0.267 88 P C 0.628 177.961 177.300 0.055 0.000 1.201 88 P CA 0.160 63.292 63.100 0.054 0.000 0.775 88 P CB 0.536 32.264 31.700 0.047 0.000 0.854 89 E N 0.541 120.767 120.200 0.044 0.000 2.333 89 E HA -0.168 4.184 4.350 0.003 0.000 0.198 89 E C 0.864 177.489 176.600 0.041 0.000 1.007 89 E CA 1.492 57.916 56.400 0.040 0.000 0.845 89 E CB -0.893 28.826 29.700 0.032 0.000 0.766 89 E HN 0.484 nan 8.360 nan 0.000 0.507 90 T N -1.414 113.166 114.554 0.043 0.000 3.072 90 T HA -0.006 4.345 4.350 0.003 0.000 0.266 90 T C 0.782 175.515 174.700 0.056 0.000 1.127 90 T CA -0.010 62.117 62.100 0.044 0.000 1.107 90 T CB -0.223 68.669 68.868 0.041 0.000 0.910 90 T HN -0.022 nan 8.240 nan 0.000 0.513 91 N N 2.000 120.740 118.700 0.068 0.000 2.408 91 N HA 0.262 5.004 4.740 0.003 0.000 0.260 91 N C 1.411 176.966 175.510 0.076 0.000 1.242 91 N CA 0.467 53.573 53.050 0.093 0.000 0.959 91 N CB 1.443 40.015 38.487 0.142 0.000 1.201 91 N HN 0.461 nan 8.380 nan 0.000 0.511 92 T N -2.761 111.842 114.554 0.082 0.000 2.990 92 T HA 0.333 4.685 4.350 0.003 0.000 0.250 92 T C 0.691 175.397 174.700 0.009 0.000 1.041 92 T CA 0.119 62.246 62.100 0.045 0.000 1.010 92 T CB 0.042 68.939 68.868 0.050 0.000 1.003 92 T HN 0.219 nan 8.240 nan 0.000 0.499 93 L N 1.843 123.054 121.223 -0.020 0.000 2.319 93 L HA 0.686 5.028 4.340 0.003 0.000 0.267 93 L C 0.014 176.660 176.870 -0.374 0.000 1.011 93 L CA -1.733 53.001 54.840 -0.176 0.000 0.818 93 L CB 1.978 43.917 42.059 -0.200 0.000 1.316 93 L HN 0.240 nan 8.230 nan 0.000 0.432 94 M N -0.023 119.392 119.600 -0.308 0.000 2.233 94 M HA 0.432 4.913 4.480 0.003 0.000 0.350 94 M C -0.846 175.192 176.300 -0.437 0.000 1.176 94 M CA 0.744 55.899 55.300 -0.240 0.000 1.150 94 M CB 0.651 33.193 32.600 -0.097 0.000 1.530 94 M HN 0.310 nan 8.290 nan 0.000 0.459 95 H N 1.276 120.366 119.070 0.033 0.000 2.946 95 H HA 0.682 5.240 4.556 0.003 0.000 0.365 95 H C -0.982 174.380 175.328 0.056 0.000 1.197 95 H CA -0.707 55.355 56.048 0.022 0.000 1.131 95 H CB 1.774 31.514 29.762 -0.037 0.000 1.849 95 H HN 0.961 nan 8.280 nan 0.000 0.555 96 N N 0.428 119.263 118.700 0.224 0.000 3.449 96 N HA 0.378 5.120 4.740 0.003 0.000 0.312 96 N C -1.478 174.170 175.510 0.231 0.000 1.582 96 N CA -0.679 52.483 53.050 0.187 0.000 0.850 96 N CB 1.939 40.505 38.487 0.131 0.000 1.822 96 N HN 0.624 nan 8.380 nan 0.000 0.577 97 I N -0.592 120.063 120.570 0.141 0.000 2.692 97 I HA 0.342 4.514 4.170 0.003 0.000 0.293 97 I C -1.914 174.140 176.117 -0.104 0.000 1.200 97 I CA -0.484 60.831 61.300 0.025 0.000 1.036 97 I CB 1.949 39.853 38.000 -0.161 0.000 1.258 97 I HN 0.613 nan 8.210 nan 0.000 0.421 98 D N 7.297 127.547 120.400 -0.250 0.000 2.440 98 D HA 0.322 4.964 4.640 0.003 0.000 0.239 98 D C -1.532 174.573 176.300 -0.325 0.000 1.084 98 D CA -0.070 53.784 54.000 -0.244 0.000 0.843 98 D CB 0.764 41.363 40.800 -0.334 0.000 1.097 98 D HN 0.213 nan 8.370 nan 0.000 0.531 99 F N 2.942 122.746 119.950 -0.243 0.000 2.390 99 F HA 0.243 4.772 4.527 0.003 0.000 0.361 99 F C 1.890 177.570 175.800 -0.201 0.000 1.124 99 F CA -0.475 57.353 58.000 -0.285 0.000 1.149 99 F CB 1.036 39.666 39.000 -0.616 0.000 1.160 99 F HN 0.511 nan 8.300 nan 0.000 0.501 100 H N 1.961 121.026 119.070 -0.007 0.000 2.543 100 H HA -0.104 4.454 4.556 0.003 0.000 0.286 100 H C 1.864 177.078 175.328 -0.189 0.000 1.037 100 H CA 0.526 56.585 56.048 0.018 0.000 1.250 100 H CB 0.457 30.347 29.762 0.213 0.000 1.373 100 H HN 0.756 nan 8.280 nan 0.000 0.580 101 A N 1.001 123.584 122.820 -0.395 0.000 2.119 101 A HA 0.277 4.598 4.320 0.003 0.000 0.216 101 A C 1.404 178.560 177.584 -0.714 0.000 1.152 101 A CA 0.481 51.836 52.037 -1.137 0.000 0.708 101 A CB 0.032 18.475 19.000 -0.929 0.000 0.805 101 A HN 0.306 nan 8.150 nan 0.000 0.460 102 A N -0.608 121.754 122.820 -0.763 0.000 2.279 102 A HA 0.596 4.918 4.320 0.003 0.000 0.303 102 A C -0.010 177.380 177.584 -0.324 0.000 1.108 102 A CA -0.129 51.442 52.037 -0.776 0.000 0.830 102 A CB 0.339 18.546 19.000 -1.321 0.000 1.106 102 A HN 0.157 nan 8.150 nan 0.000 0.493 103 T N 0.819 115.262 114.554 -0.185 0.000 2.786 103 T HA 0.677 5.028 4.350 0.003 0.000 0.283 103 T C 0.118 174.789 174.700 -0.049 0.000 0.992 103 T CA 0.594 62.642 62.100 -0.087 0.000 0.954 103 T CB 0.915 69.757 68.868 -0.043 0.000 0.934 103 T HN 2.146 nan 8.240 nan 0.000 0.440 104 G N 1.922 110.699 108.800 -0.038 0.000 2.539 104 G HA2 0.417 4.379 3.960 0.003 0.000 0.686 104 G HA3 0.417 4.379 3.960 0.003 0.000 0.686 104 G C 0.135 175.031 174.900 -0.007 0.000 1.258 104 G CA -0.341 44.752 45.100 -0.012 0.000 0.846 104 G HN 1.738 nan 8.290 nan 0.000 0.647 105 A N -0.249 122.576 122.820 0.009 0.000 2.511 105 A HA 0.106 4.428 4.320 0.003 0.000 0.297 105 A C 1.445 179.040 177.584 0.018 0.000 1.476 105 A CA 1.668 53.716 52.037 0.019 0.000 0.757 105 A CB -1.872 17.146 19.000 0.029 0.000 1.072 105 A HN 2.550 nan 8.150 nan 0.000 0.413 106 L N -3.505 117.726 121.223 0.013 0.000 3.678 106 L HA -0.267 4.075 4.340 0.003 0.000 0.425 106 L C 1.612 178.486 176.870 0.007 0.000 1.240 106 L CA 0.790 55.641 54.840 0.018 0.000 0.876 106 L CB -2.061 40.020 42.059 0.037 0.000 1.766 106 L HN 2.350 nan 8.230 nan 0.000 0.917 107 G N -1.675 107.113 108.800 -0.021 0.000 2.168 107 G HA2 0.015 3.977 3.960 0.003 0.000 0.263 107 G HA3 0.015 3.977 3.960 0.003 0.000 0.263 107 G C 1.146 176.031 174.900 -0.025 0.000 0.977 107 G CA 0.715 45.785 45.100 -0.052 0.000 0.659 107 G HN 1.895 nan 8.290 nan 0.000 0.533 108 G N -1.879 106.928 108.800 0.011 0.000 2.231 108 G HA2 0.140 4.102 3.960 0.003 0.000 0.206 108 G HA3 0.140 4.102 3.960 0.003 0.000 0.206 108 G C 1.883 176.825 174.900 0.070 0.000 0.996 108 G CA 1.057 46.197 45.100 0.067 0.000 0.645 108 G HN 1.819 nan 8.290 nan 0.000 0.498 109 G N 0.840 109.666 108.800 0.044 0.000 2.432 109 G HA2 0.213 4.174 3.960 0.003 0.000 0.219 109 G HA3 0.213 4.174 3.960 0.003 0.000 0.219 109 G C 1.688 176.624 174.900 0.062 0.000 1.135 109 G CA 1.750 46.883 45.100 0.055 0.000 0.767 109 G HN 1.457 nan 8.290 nan 0.000 0.550 110 G N 0.153 108.984 108.800 0.052 0.000 2.598 110 G HA2 0.099 4.061 3.960 0.003 0.000 0.215 110 G HA3 0.099 4.061 3.960 0.003 0.000 0.215 110 G C 1.427 176.357 174.900 0.051 0.000 1.131 110 G CA 0.257 45.386 45.100 0.048 0.000 0.785 110 G HN 0.448 nan 8.290 nan 0.000 0.539 111 L N 0.499 121.758 121.223 0.060 0.000 2.766 111 L HA 0.199 4.541 4.340 0.003 0.000 0.242 111 L C 1.717 178.632 176.870 0.075 0.000 1.136 111 L CA 0.774 55.652 54.840 0.063 0.000 0.933 111 L CB 0.590 42.689 42.059 0.067 0.000 1.241 111 L HN 0.219 nan 8.230 nan 0.000 0.522 112 T N -4.756 109.849 114.554 0.084 0.000 3.252 112 T HA 0.211 4.563 4.350 0.003 0.000 0.286 112 T C 0.337 175.095 174.700 0.097 0.000 1.013 112 T CA -0.420 61.739 62.100 0.099 0.000 0.914 112 T CB -0.092 68.851 68.868 0.124 0.000 1.131 112 T HN 0.085 nan 8.240 nan 0.000 0.529 113 E N 3.344 123.591 120.200 0.078 0.000 2.159 113 E HA 0.210 4.562 4.350 0.003 0.000 0.272 113 E C 0.167 176.805 176.600 0.064 0.000 1.138 113 E CA -0.242 56.200 56.400 0.070 0.000 0.915 113 E CB 0.302 30.033 29.700 0.052 0.000 1.028 113 E HN 0.579 nan 8.360 nan 0.000 0.423 114 I N 0.541 121.157 120.570 0.077 0.000 2.406 114 I HA 0.388 4.560 4.170 0.003 0.000 0.290 114 I C -0.378 175.772 176.117 0.054 0.000 0.999 114 I CA -0.875 60.467 61.300 0.070 0.000 1.124 114 I CB 1.236 39.290 38.000 0.090 0.000 1.289 114 I HN 0.216 nan 8.210 nan 0.000 0.441 115 N N 6.154 124.875 118.700 0.035 0.000 2.408 115 N HA 0.413 5.155 4.740 0.003 0.000 0.260 115 N C -2.631 172.902 175.510 0.038 0.000 1.242 115 N CA -1.083 51.977 53.050 0.017 0.000 0.959 115 N CB 0.293 38.785 38.487 0.009 0.000 1.201 115 N HN 0.443 nan 8.380 nan 0.000 0.511 116 P HA 0.039 nan 4.420 nan 0.000 0.264 116 P C 0.479 177.803 177.300 0.041 0.000 1.193 116 P CA 1.018 64.148 63.100 0.050 0.000 0.763 116 P CB 0.466 32.190 31.700 0.040 0.000 0.810 117 G N 1.638 110.466 108.800 0.046 0.000 2.176 117 G HA2 -0.182 3.780 3.960 0.003 0.000 0.232 117 G HA3 -0.182 3.780 3.960 0.003 0.000 0.232 117 G C -0.043 174.880 174.900 0.040 0.000 0.986 117 G CA -0.343 44.780 45.100 0.038 0.000 0.643 117 G HN 0.532 nan 8.290 nan 0.000 0.522 118 E N -0.131 120.098 120.200 0.048 0.000 2.320 118 E HA 0.672 5.024 4.350 0.003 0.000 0.264 118 E C -0.071 176.564 176.600 0.060 0.000 0.923 118 E CA -0.838 55.591 56.400 0.049 0.000 0.796 118 E CB 1.718 31.446 29.700 0.047 0.000 1.262 118 E HN 0.460 nan 8.360 nan 0.000 0.428 119 K N -0.489 119.945 120.400 0.057 0.000 2.495 119 K HA 0.716 5.038 4.320 0.003 0.000 0.268 119 K C -1.092 175.547 176.600 0.065 0.000 1.008 119 K CA -0.747 55.580 56.287 0.066 0.000 0.882 119 K CB 2.426 34.961 32.500 0.058 0.000 1.443 119 K HN 0.418 nan 8.250 nan 0.000 0.447 120 T N 0.335 114.934 114.554 0.075 0.000 2.853 120 T HA 0.560 4.911 4.350 0.003 0.000 0.311 120 T C -1.721 173.026 174.700 0.078 0.000 1.307 120 T CA -0.825 61.319 62.100 0.073 0.000 1.019 120 T CB 1.051 69.969 68.868 0.084 0.000 1.264 120 T HN 0.577 nan 8.240 nan 0.000 0.497 121 I N 3.541 124.153 120.570 0.070 0.000 2.447 121 I HA 0.515 4.687 4.170 0.003 0.000 0.287 121 I C -1.180 174.983 176.117 0.078 0.000 1.023 121 I CA -0.932 60.410 61.300 0.070 0.000 1.083 121 I CB 1.869 39.895 38.000 0.044 0.000 1.245 121 I HN 0.427 nan 8.210 nan 0.000 0.434 122 L N 7.327 128.613 121.223 0.106 0.000 2.329 122 L HA 0.625 4.967 4.340 0.003 0.000 0.279 122 L C -0.593 176.336 176.870 0.100 0.000 1.014 122 L CA -0.168 54.747 54.840 0.125 0.000 0.814 122 L CB 1.570 43.746 42.059 0.196 0.000 1.257 122 L HN 0.600 nan 8.230 nan 0.000 0.424 123 R N 4.446 124.999 120.500 0.089 0.000 2.621 123 R HA 0.675 5.017 4.340 0.003 0.000 0.292 123 R C -1.870 174.507 176.300 0.129 0.000 0.969 123 R CA -0.564 55.560 56.100 0.039 0.000 0.887 123 R CB 1.363 31.671 30.300 0.014 0.000 1.180 123 R HN 0.670 nan 8.270 nan 0.000 0.450 124 F N 0.589 120.513 119.950 -0.044 0.000 2.613 124 F HA 0.492 5.021 4.527 0.003 0.000 0.310 124 F C -1.364 174.373 175.800 -0.105 0.000 1.085 124 F CA -1.218 56.740 58.000 -0.070 0.000 0.945 124 F CB 1.355 40.244 39.000 -0.185 0.000 1.298 124 F HN 0.300 nan 8.300 nan 0.000 0.455 125 K N 2.308 122.671 120.400 -0.061 0.000 2.276 125 K HA 0.677 4.999 4.320 0.003 0.000 0.285 125 K C -0.372 176.102 176.600 -0.210 0.000 1.062 125 K CA -0.538 55.458 56.287 -0.485 0.000 0.918 125 K CB 1.226 33.406 32.500 -0.534 0.000 1.055 125 K HN 0.939 nan 8.250 nan 0.000 0.477 126 A N 4.011 126.637 122.820 -0.323 0.000 2.990 126 A HA 0.060 4.382 4.320 0.003 0.000 0.282 126 A C 1.085 178.614 177.584 -0.092 0.000 1.688 126 A CA -0.262 51.707 52.037 -0.113 0.000 1.391 126 A CB -0.676 18.237 19.000 -0.146 0.000 1.112 126 A HN 0.930 nan 8.150 nan 0.000 0.588 127 T N -1.162 113.352 114.554 -0.067 0.000 3.035 127 T HA 0.057 4.408 4.350 0.003 0.000 0.268 127 T C 0.648 175.361 174.700 0.021 0.000 1.109 127 T CA 0.915 62.991 62.100 -0.040 0.000 1.119 127 T CB -0.196 68.652 68.868 -0.034 0.000 0.900 127 T HN 0.525 nan 8.240 nan 0.000 0.503 128 K N 2.630 123.061 120.400 0.052 0.000 2.292 128 K HA 0.447 4.769 4.320 0.003 0.000 0.257 128 K C -3.007 173.756 176.600 0.272 0.000 0.940 128 K CA -2.498 53.887 56.287 0.163 0.000 0.811 128 K CB 2.123 34.768 32.500 0.241 0.000 1.120 128 K HN 0.095 nan 8.250 nan 0.000 0.428 129 P HA 0.278 nan 4.420 nan 0.000 0.280 129 P C -0.226 177.115 177.300 0.068 0.000 1.244 129 P CA 0.020 63.278 63.100 0.263 0.000 0.784 129 P CB 1.493 33.363 31.700 0.284 0.000 0.913 130 G N 1.088 109.810 108.800 -0.130 0.000 2.356 130 G HA2 0.311 4.273 3.960 0.003 0.000 0.300 130 G HA3 0.311 4.273 3.960 0.003 0.000 0.300 130 G C -1.148 173.386 174.900 -0.610 0.000 1.331 130 G CA -0.403 44.043 45.100 -1.091 0.000 0.905 130 G HN 0.485 nan 8.290 nan 0.000 0.587 131 V N -1.959 117.500 119.914 -0.758 0.000 2.481 131 V HA 0.920 5.042 4.120 0.003 0.000 0.286 131 V C -0.483 175.389 176.094 -0.369 0.000 1.042 131 V CA -0.900 61.220 62.300 -0.300 0.000 0.928 131 V CB 0.843 32.542 31.823 -0.206 0.000 0.986 131 V HN 0.758 nan 8.190 nan 0.000 0.462 132 F N 1.614 121.523 119.950 -0.069 0.000 2.588 132 F HA 0.652 5.181 4.527 0.003 0.000 0.310 132 F C 0.076 175.858 175.800 -0.030 0.000 1.082 132 F CA -1.044 56.958 58.000 0.002 0.000 0.929 132 F CB 2.267 41.309 39.000 0.069 0.000 1.254 132 F HN 0.405 nan 8.300 nan 0.000 0.455 133 V N 2.504 122.490 119.914 0.120 0.000 2.881 133 V HA 0.159 4.281 4.120 0.003 0.000 0.303 133 V C -0.783 175.165 176.094 -0.243 0.000 1.070 133 V CA -0.212 61.997 62.300 -0.152 0.000 1.074 133 V CB 0.865 32.528 31.823 -0.268 0.000 1.012 133 V HN 0.647 nan 8.190 nan 0.000 0.482 134 Y N 2.385 122.500 120.300 -0.308 0.000 2.545 134 Y HA 0.885 5.437 4.550 0.003 0.000 0.348 134 Y C -0.602 175.106 175.900 -0.320 0.000 1.002 134 Y CA -1.417 56.384 58.100 -0.498 0.000 1.039 134 Y CB 1.515 39.501 38.460 -0.790 0.000 1.271 134 Y HN 0.860 nan 8.280 nan 0.000 0.467 135 H N -0.316 118.726 119.070 -0.047 0.000 3.037 135 H HA 0.472 5.030 4.556 0.003 0.000 0.336 135 H C -1.520 173.968 175.328 0.267 0.000 1.323 135 H CA -1.536 54.598 56.048 0.143 0.000 1.159 135 H CB 0.654 30.425 29.762 0.015 0.000 1.882 135 H HN 1.142 nan 8.280 nan 0.000 0.535 136 C N 1.709 121.320 119.300 0.518 0.000 2.652 136 C HA 0.765 5.227 4.460 0.003 0.000 0.412 136 C C 0.755 175.968 174.990 0.372 0.000 1.294 136 C CA 0.700 59.928 59.018 0.350 0.000 2.127 136 C CB -0.989 26.843 27.740 0.154 0.000 2.691 136 C HN 1.032 nan 8.230 nan 0.000 0.615 137 A N 6.646 129.621 122.820 0.259 0.000 3.399 137 A HA 0.456 4.778 4.320 0.003 0.000 0.262 137 A C -2.759 174.927 177.584 0.170 0.000 1.145 137 A CA -0.609 51.580 52.037 0.252 0.000 0.916 137 A CB 0.307 19.467 19.000 0.267 0.000 1.360 137 A HN 0.778 nan 8.150 nan 0.000 0.628 138 P HA 0.329 nan 4.420 nan 0.000 0.276 138 P C -2.795 174.567 177.300 0.103 0.000 1.253 138 P CA -1.139 62.029 63.100 0.113 0.000 0.766 138 P CB 0.270 32.031 31.700 0.103 0.000 0.845 139 P HA -0.017 nan 4.420 nan 0.000 0.260 139 P C 1.224 178.556 177.300 0.053 0.000 1.172 139 P CA 1.556 64.695 63.100 0.063 0.000 0.760 139 P CB -0.172 31.555 31.700 0.045 0.000 0.773 140 G N 2.960 111.796 108.800 0.061 0.000 2.241 140 G HA2 -0.308 3.654 3.960 0.003 0.000 0.244 140 G HA3 -0.308 3.654 3.960 0.003 0.000 0.244 140 G C 0.473 175.424 174.900 0.085 0.000 0.998 140 G CA 0.260 45.390 45.100 0.049 0.000 0.621 140 G HN 0.523 nan 8.290 nan 0.000 0.519 141 M N 0.841 120.521 119.600 0.134 0.000 2.875 141 M HA 0.312 4.794 4.480 0.003 0.000 0.403 141 M C 1.657 178.128 176.300 0.284 0.000 1.304 141 M CA -0.208 55.244 55.300 0.253 0.000 0.854 141 M CB 1.298 34.065 32.600 0.277 0.000 1.415 141 M HN 0.034 nan 8.290 nan 0.000 0.505 142 V N 1.804 121.835 119.914 0.195 0.000 2.261 142 V HA -0.152 3.970 4.120 0.003 0.000 0.246 142 V C -0.432 175.746 176.094 0.139 0.000 1.047 142 V CA 2.060 64.463 62.300 0.172 0.000 1.015 142 V CB -1.584 30.325 31.823 0.143 0.000 0.642 142 V HN 0.365 nan 8.190 nan 0.000 0.446 143 P HA -0.198 nan 4.420 nan 0.000 0.217 143 P C 1.462 178.828 177.300 0.109 0.000 1.150 143 P CA 1.669 64.804 63.100 0.057 0.000 0.832 143 P CB -0.161 31.546 31.700 0.013 0.000 0.787 144 W N 1.671 122.969 121.300 -0.004 0.000 2.358 144 W HA -0.050 4.612 4.660 0.003 0.000 0.303 144 W C 2.467 179.023 176.519 0.063 0.000 1.208 144 W CA 2.343 59.689 57.345 0.002 0.000 1.274 144 W CB -1.009 28.485 29.460 0.057 0.000 1.138 144 W HN -0.051 nan 8.180 nan 0.000 0.515 145 A N -0.336 122.556 122.820 0.119 0.000 1.902 145 A HA -0.169 4.153 4.320 0.003 0.000 0.217 145 A C 2.039 179.570 177.584 -0.089 0.000 1.181 145 A CA 2.419 54.423 52.037 -0.053 0.000 0.623 145 A CB -1.179 17.892 19.000 0.118 0.000 0.818 145 A HN 0.155 nan 8.150 nan 0.000 0.443 146 V N 0.321 120.218 119.914 -0.029 0.000 2.358 146 V HA -0.201 3.921 4.120 0.003 0.000 0.246 146 V C 2.550 178.593 176.094 -0.084 0.000 1.047 146 V CA 1.921 64.183 62.300 -0.063 0.000 1.035 146 V CB -0.806 30.932 31.823 -0.143 0.000 0.658 146 V HN 0.616 nan 8.190 nan 0.000 0.452 147 V N -2.746 117.133 119.914 -0.057 0.000 3.510 147 V HA 0.082 4.204 4.120 0.003 0.000 0.270 147 V C 1.614 177.725 176.094 0.028 0.000 1.201 147 V CA 1.440 63.743 62.300 0.005 0.000 1.166 147 V CB -0.223 31.693 31.823 0.155 0.000 0.825 147 V HN 0.416 nan 8.190 nan 0.000 0.484 148 S N 0.769 116.402 115.700 -0.112 0.000 2.605 148 S HA 0.485 4.957 4.470 0.003 0.000 0.217 148 S C 1.572 176.193 174.600 0.036 0.000 0.958 148 S CA 0.645 58.789 58.200 -0.093 0.000 0.919 148 S CB 0.269 63.163 63.200 -0.510 0.000 0.780 148 S HN 1.311 nan 8.310 nan 0.000 0.507 149 G N 1.571 110.357 108.800 -0.022 0.000 2.157 149 G HA2 -0.255 3.707 3.960 0.003 0.000 0.239 149 G HA3 -0.255 3.707 3.960 0.003 0.000 0.239 149 G C 0.190 175.064 174.900 -0.043 0.000 0.982 149 G CA 0.018 45.095 45.100 -0.039 0.000 0.650 149 G HN 0.484 nan 8.290 nan 0.000 0.527 150 M N 1.742 121.298 119.600 -0.072 0.000 3.422 150 M HA 0.423 4.905 4.480 0.003 0.000 0.248 150 M C 0.277 176.701 176.300 0.207 0.000 1.433 150 M CA 0.149 55.407 55.300 -0.070 0.000 1.592 150 M CB -0.614 31.823 32.600 -0.271 0.000 1.078 150 M HN 0.578 nan 8.290 nan 0.000 0.578 151 N N 0.275 119.095 118.700 0.199 0.000 2.710 151 N HA 0.882 5.624 4.740 0.003 0.000 0.257 151 N C -0.803 174.560 175.510 -0.245 0.000 1.327 151 N CA -0.882 52.189 53.050 0.036 0.000 0.861 151 N CB 1.391 39.861 38.487 -0.028 0.000 1.532 151 N HN 0.205 nan 8.380 nan 0.000 0.499 152 G N -0.848 107.433 108.800 -0.865 0.000 2.677 152 G HA2 0.896 4.858 3.960 0.003 0.000 0.283 152 G HA3 0.896 4.858 3.960 0.003 0.000 0.283 152 G C -1.788 172.546 174.900 -0.943 0.000 1.221 152 G CA -0.273 44.288 45.100 -0.900 0.000 0.851 152 G HN 1.110 nan 8.290 nan 0.000 0.504 153 A N -0.893 121.488 122.820 -0.731 0.000 2.610 153 A HA 0.784 5.106 4.320 0.003 0.000 0.291 153 A C -1.194 176.361 177.584 -0.049 0.000 1.086 153 A CA -0.293 51.545 52.037 -0.333 0.000 0.677 153 A CB 1.499 20.239 19.000 -0.433 0.000 1.278 153 A HN 1.937 nan 8.150 nan 0.000 0.414 154 I N -1.709 118.907 120.570 0.078 0.000 3.108 154 I HA 0.842 5.014 4.170 0.003 0.000 0.312 154 I C -0.859 175.278 176.117 0.033 0.000 1.095 154 I CA -1.364 59.972 61.300 0.060 0.000 1.000 154 I CB 1.874 39.977 38.000 0.171 0.000 1.229 154 I HN 0.911 nan 8.210 nan 0.000 0.454 155 M N 3.624 123.219 119.600 -0.009 0.000 2.259 155 M HA 0.570 5.051 4.480 0.003 0.000 0.304 155 M C -1.913 174.421 176.300 0.055 0.000 1.019 155 M CA -0.610 54.702 55.300 0.021 0.000 0.922 155 M CB 1.764 34.328 32.600 -0.060 0.000 1.600 155 M HN 0.460 nan 8.290 nan 0.000 0.433 156 V N 6.732 126.743 119.914 0.162 0.000 2.293 156 V HA 0.354 4.476 4.120 0.003 0.000 0.275 156 V C -0.112 176.091 176.094 0.182 0.000 1.021 156 V CA -0.560 61.818 62.300 0.129 0.000 0.815 156 V CB 0.899 32.838 31.823 0.194 0.000 1.025 156 V HN 0.827 nan 8.190 nan 0.000 0.448 157 L N 7.037 128.246 121.223 -0.023 0.000 2.417 157 L HA 0.374 4.716 4.340 0.003 0.000 0.268 157 L C -2.130 174.784 176.870 0.074 0.000 1.158 157 L CA -1.576 53.237 54.840 -0.045 0.000 0.819 157 L CB 1.053 42.942 42.059 -0.284 0.000 1.112 157 L HN 0.360 nan 8.230 nan 0.000 0.458 158 P HA 0.106 nan 4.420 nan 0.000 0.271 158 P C -0.006 177.417 177.300 0.205 0.000 1.218 158 P CA -0.209 62.967 63.100 0.127 0.000 0.780 158 P CB 0.535 32.280 31.700 0.075 0.000 0.901 159 R N 1.585 122.190 120.500 0.176 0.000 2.159 159 R HA -0.134 4.208 4.340 0.003 0.000 0.237 159 R C 0.754 177.092 176.300 0.063 0.000 1.131 159 R CA 1.169 57.342 56.100 0.123 0.000 0.982 159 R CB -0.171 30.154 30.300 0.041 0.000 0.868 159 R HN 0.533 nan 8.270 nan 0.000 0.453 160 E N 0.225 120.479 120.200 0.090 0.000 2.419 160 E HA 0.161 4.513 4.350 0.003 0.000 0.190 160 E C 0.689 177.342 176.600 0.088 0.000 1.040 160 E CA 0.256 56.713 56.400 0.096 0.000 0.900 160 E CB 0.438 30.220 29.700 0.137 0.000 1.054 160 E HN 0.422 nan 8.360 nan 0.000 0.462 161 G N 0.782 109.602 108.800 0.035 0.000 2.782 161 G HA2 -0.273 3.689 3.960 0.003 0.000 0.228 161 G HA3 -0.273 3.689 3.960 0.003 0.000 0.228 161 G C -0.290 174.459 174.900 -0.252 0.000 1.372 161 G CA -0.537 44.497 45.100 -0.111 0.000 0.862 161 G HN 0.177 nan 8.290 nan 0.000 0.547 162 L N 0.194 121.171 121.223 -0.409 0.000 2.439 162 L HA 0.735 5.077 4.340 0.003 0.000 0.261 162 L C 0.610 177.112 176.870 -0.613 0.000 1.153 162 L CA -0.620 53.937 54.840 -0.472 0.000 0.808 162 L CB 1.234 43.012 42.059 -0.469 0.000 1.126 162 L HN 0.730 nan 8.230 nan 0.000 0.460 163 H N -1.632 117.395 119.070 -0.072 0.000 3.012 163 H HA 0.276 4.834 4.556 0.003 0.000 0.367 163 H C -1.040 174.264 175.328 -0.039 0.000 1.211 163 H CA -0.957 55.046 56.048 -0.075 0.000 1.139 163 H CB 1.443 31.178 29.762 -0.044 0.000 1.838 163 H HN 0.639 nan 8.280 nan 0.000 0.550 164 D N 0.067 120.415 120.400 -0.086 0.000 2.440 164 D HA 0.131 4.772 4.640 0.003 0.000 0.269 164 D C 1.591 177.893 176.300 0.003 0.000 1.249 164 D CA -0.252 53.637 54.000 -0.185 0.000 1.055 164 D CB 0.024 40.608 40.800 -0.360 0.000 1.104 164 D HN 0.649 nan 8.370 nan 0.000 0.561 165 G N -1.225 107.579 108.800 0.007 0.000 2.509 165 G HA2 -0.220 3.742 3.960 0.003 0.000 0.218 165 G HA3 -0.220 3.742 3.960 0.003 0.000 0.218 165 G C 0.995 175.908 174.900 0.021 0.000 1.124 165 G CA 0.364 45.481 45.100 0.029 0.000 0.776 165 G HN 0.485 nan 8.290 nan 0.000 0.547 166 K N -0.404 120.003 120.400 0.011 0.000 2.372 166 K HA 0.363 4.685 4.320 0.003 0.000 0.200 166 K C 1.470 178.067 176.600 -0.004 0.000 1.022 166 K CA 0.358 56.647 56.287 0.003 0.000 1.125 166 K CB 0.670 33.172 32.500 0.003 0.000 0.855 166 K HN 0.211 nan 8.250 nan 0.000 0.524 167 G N 1.461 110.263 108.800 0.005 0.000 2.176 167 G HA2 -0.233 3.729 3.960 0.003 0.000 0.253 167 G HA3 -0.233 3.729 3.960 0.003 0.000 0.253 167 G C -0.160 174.781 174.900 0.068 0.000 0.979 167 G CA -0.210 44.879 45.100 -0.020 0.000 0.641 167 G HN 0.068 nan 8.290 nan 0.000 0.530 168 K N 0.959 121.390 120.400 0.052 0.000 2.270 168 K HA 0.644 4.965 4.320 0.003 0.000 0.276 168 K C 0.843 177.466 176.600 0.038 0.000 1.023 168 K CA 0.341 56.652 56.287 0.040 0.000 0.955 168 K CB 1.216 33.695 32.500 -0.035 0.000 0.975 168 K HN 0.688 nan 8.250 nan 0.000 0.471 169 A N 3.567 126.389 122.820 0.003 0.000 2.462 169 A HA 0.281 4.603 4.320 0.003 0.000 0.243 169 A C -0.130 177.260 177.584 -0.323 0.000 1.076 169 A CA -0.111 51.767 52.037 -0.264 0.000 0.773 169 A CB -0.020 18.861 19.000 -0.199 0.000 1.010 169 A HN 0.633 nan 8.150 nan 0.000 0.493 170 L N 2.691 123.654 121.223 -0.433 0.000 2.345 170 L HA 0.355 4.697 4.340 0.003 0.000 0.274 170 L C -0.447 176.318 176.870 -0.175 0.000 0.999 170 L CA -0.204 54.340 54.840 -0.494 0.000 0.849 170 L CB 1.908 43.453 42.059 -0.857 0.000 1.220 170 L HN 0.706 nan 8.230 nan 0.000 0.422 171 T N 1.785 116.360 114.554 0.034 0.000 2.772 171 T HA 0.431 4.783 4.350 0.003 0.000 0.288 171 T C -0.490 174.357 174.700 0.244 0.000 0.994 171 T CA -0.415 61.702 62.100 0.030 0.000 0.951 171 T CB 0.518 69.338 68.868 -0.080 0.000 0.933 171 T HN 0.285 nan 8.240 nan 0.000 0.447 172 Y N 0.810 121.250 120.300 0.232 0.000 2.307 172 Y HA 0.523 5.075 4.550 0.003 0.000 0.324 172 Y C 0.724 176.605 175.900 -0.031 0.000 1.238 172 Y CA -1.136 56.971 58.100 0.010 0.000 1.280 172 Y CB 0.579 38.987 38.460 -0.086 0.000 1.248 172 Y HN 0.411 nan 8.280 nan 0.000 0.508 173 D N 0.548 121.017 120.400 0.115 0.000 2.277 173 D HA 0.045 4.687 4.640 0.003 0.000 0.209 173 D C 0.007 176.365 176.300 0.097 0.000 0.970 173 D CA 1.073 55.109 54.000 0.060 0.000 0.874 173 D CB 0.367 41.184 40.800 0.030 0.000 0.982 173 D HN 0.463 nan 8.370 nan 0.000 0.504 174 K N 0.362 120.830 120.400 0.115 0.000 2.477 174 K HA 0.433 4.755 4.320 0.003 0.000 0.255 174 K C -0.844 175.691 176.600 -0.108 0.000 0.952 174 K CA -0.723 55.556 56.287 -0.014 0.000 0.826 174 K CB 3.152 35.585 32.500 -0.111 0.000 1.331 174 K HN -0.101 nan 8.250 nan 0.000 0.437 175 I N 1.636 122.041 120.570 -0.276 0.000 2.619 175 I HA 0.459 4.631 4.170 0.003 0.000 0.292 175 I C -1.764 174.100 176.117 -0.422 0.000 1.100 175 I CA -0.697 60.386 61.300 -0.362 0.000 1.043 175 I CB 1.537 39.309 38.000 -0.379 0.000 1.239 175 I HN 0.542 nan 8.210 nan 0.000 0.420 176 Y N 6.568 126.830 120.300 -0.063 0.000 2.536 176 Y HA 0.442 4.993 4.550 0.003 0.000 0.347 176 Y C -1.017 174.867 175.900 -0.027 0.000 1.000 176 Y CA -0.635 57.410 58.100 -0.090 0.000 1.051 176 Y CB 1.846 40.217 38.460 -0.148 0.000 1.259 176 Y HN 0.445 nan 8.280 nan 0.000 0.468 177 Y N 2.125 122.417 120.300 -0.013 0.000 2.338 177 Y HA 0.672 5.223 4.550 0.003 0.000 0.328 177 Y C -1.560 174.239 175.900 -0.168 0.000 0.965 177 Y CA -1.937 56.114 58.100 -0.081 0.000 1.208 177 Y CB 0.877 39.297 38.460 -0.066 0.000 1.132 177 Y HN 0.347 nan 8.280 nan 0.000 0.469 178 V N 6.499 126.132 119.914 -0.469 0.000 2.311 178 V HA 0.557 4.679 4.120 0.003 0.000 0.275 178 V C 0.517 176.066 176.094 -0.908 0.000 1.022 178 V CA -0.439 61.404 62.300 -0.762 0.000 0.830 178 V CB 1.058 32.389 31.823 -0.821 0.000 1.012 178 V HN 0.987 nan 8.190 nan 0.000 0.452 179 G N 3.512 111.750 108.800 -0.936 0.000 2.322 179 G HA2 0.540 4.502 3.960 0.003 0.000 0.309 179 G HA3 0.540 4.502 3.960 0.003 0.000 0.309 179 G C -0.544 174.192 174.900 -0.273 0.000 1.121 179 G CA -0.320 44.438 45.100 -0.570 0.000 0.886 179 G HN 0.703 nan 8.290 nan 0.000 0.447 180 E N 1.319 121.453 120.200 -0.110 0.000 2.175 180 E HA 0.433 4.785 4.350 0.003 0.000 0.278 180 E C -0.783 175.776 176.600 -0.068 0.000 0.969 180 E CA -0.691 55.765 56.400 0.093 0.000 0.796 180 E CB 1.297 31.198 29.700 0.335 0.000 1.104 180 E HN 0.336 nan 8.360 nan 0.000 0.395 181 Q N 3.410 123.101 119.800 -0.183 0.000 2.330 181 Q HA 0.213 4.555 4.340 0.003 0.000 0.269 181 Q C -1.797 173.923 176.000 -0.466 0.000 1.022 181 Q CA -0.819 54.741 55.803 -0.404 0.000 0.796 181 Q CB 1.366 29.683 28.738 -0.702 0.000 1.271 181 Q HN 0.532 nan 8.270 nan 0.000 0.450 182 D N 3.417 123.594 120.400 -0.372 0.000 2.280 182 D HA 0.297 4.939 4.640 0.003 0.000 0.243 182 D C -0.775 175.282 176.300 -0.404 0.000 1.129 182 D CA -0.142 53.660 54.000 -0.330 0.000 0.848 182 D CB 0.412 41.123 40.800 -0.149 0.000 1.107 182 D HN 0.211 nan 8.370 nan 0.000 0.471 183 F N 1.053 120.818 119.950 -0.307 0.000 2.507 183 F HA 0.380 4.909 4.527 0.003 0.000 0.327 183 F C -0.412 175.129 175.800 -0.432 0.000 1.068 183 F CA -1.051 56.818 58.000 -0.218 0.000 0.965 183 F CB 1.485 40.367 39.000 -0.197 0.000 1.192 183 F HN 0.192 nan 8.300 nan 0.000 0.476 184 Y N 1.601 122.058 120.300 0.263 0.000 2.681 184 Y HA 0.488 5.040 4.550 0.003 0.000 0.347 184 Y C -0.682 175.325 175.900 0.178 0.000 1.029 184 Y CA -0.969 57.245 58.100 0.190 0.000 1.279 184 Y CB 1.066 39.606 38.460 0.134 0.000 1.096 184 Y HN 0.141 nan 8.280 nan 0.000 0.580 185 V N 4.678 124.754 119.914 0.269 0.000 2.383 185 V HA 0.366 4.488 4.120 0.003 0.000 0.275 185 V C -2.138 174.191 176.094 0.393 0.000 1.036 185 V CA -2.335 60.120 62.300 0.259 0.000 0.889 185 V CB 1.275 33.121 31.823 0.038 0.000 0.985 185 V HN 0.420 nan 8.190 nan 0.000 0.459 186 P HA 0.279 nan 4.420 nan 0.000 0.269 186 P C -0.425 177.040 177.300 0.275 0.000 1.209 186 P CA -0.020 63.261 63.100 0.301 0.000 0.776 186 P CB 0.576 32.486 31.700 0.350 0.000 0.876 187 R N 1.267 121.846 120.500 0.131 0.000 2.807 187 R HA 0.371 4.713 4.340 0.003 0.000 0.276 187 R C -0.264 176.035 176.300 -0.001 0.000 0.979 187 R CA -0.859 55.236 56.100 -0.008 0.000 0.928 187 R CB 1.292 31.497 30.300 -0.158 0.000 1.191 187 R HN 0.499 nan 8.270 nan 0.000 0.471 188 D N -0.434 119.944 120.400 -0.037 0.000 2.451 188 D HA -0.043 4.599 4.640 0.003 0.000 0.259 188 D C 0.650 176.929 176.300 -0.035 0.000 1.201 188 D CA -0.565 53.420 54.000 -0.025 0.000 1.028 188 D CB 0.438 41.217 40.800 -0.035 0.000 1.095 188 D HN 0.639 nan 8.370 nan 0.000 0.539 189 E N -0.833 119.352 120.200 -0.024 0.000 2.401 189 E HA -0.195 4.157 4.350 0.003 0.000 0.199 189 E C 0.517 177.095 176.600 -0.037 0.000 1.023 189 E CA 0.634 57.019 56.400 -0.025 0.000 0.859 189 E CB -0.428 29.263 29.700 -0.016 0.000 0.780 189 E HN 0.262 nan 8.360 nan 0.000 0.523 190 N N 0.372 119.045 118.700 -0.046 0.000 2.336 190 N HA 0.052 4.793 4.740 0.003 0.000 0.189 190 N C 1.006 176.470 175.510 -0.076 0.000 1.113 190 N CA 0.902 53.921 53.050 -0.051 0.000 0.858 190 N CB 1.165 39.625 38.487 -0.045 0.000 0.970 190 N HN 0.453 nan 8.380 nan 0.000 0.471 191 G N 0.628 109.366 108.800 -0.102 0.000 2.157 191 G HA2 -0.268 3.694 3.960 0.003 0.000 0.248 191 G HA3 -0.268 3.694 3.960 0.003 0.000 0.248 191 G C -0.093 174.650 174.900 -0.261 0.000 0.979 191 G CA -0.011 44.989 45.100 -0.165 0.000 0.650 191 G HN 0.215 nan 8.290 nan 0.000 0.529 192 K N 0.246 120.533 120.400 -0.189 0.000 2.205 192 K HA 0.593 4.915 4.320 0.003 0.000 0.279 192 K C 0.201 176.689 176.600 -0.187 0.000 1.027 192 K CA -0.608 55.571 56.287 -0.180 0.000 0.932 192 K CB 0.331 32.788 32.500 -0.072 0.000 1.032 192 K HN 0.283 nan 8.250 nan 0.000 0.466 193 Y N 1.739 122.049 120.300 0.018 0.000 2.511 193 Y HA -0.001 4.550 4.550 0.003 0.000 0.332 193 Y C 0.833 176.729 175.900 -0.008 0.000 1.177 193 Y CA 0.244 58.364 58.100 0.033 0.000 1.422 193 Y CB 0.551 39.042 38.460 0.051 0.000 1.271 193 Y HN 0.276 nan 8.280 nan 0.000 0.550 194 K N 3.518 124.003 120.400 0.141 0.000 2.098 194 K HA 0.386 4.708 4.320 0.003 0.000 0.257 194 K C -0.636 175.890 176.600 -0.122 0.000 0.999 194 K CA -0.818 55.427 56.287 -0.070 0.000 0.924 194 K CB 0.849 33.238 32.500 -0.184 0.000 1.028 194 K HN 0.505 nan 8.250 nan 0.000 0.466 195 K N 1.639 121.858 120.400 -0.302 0.000 2.318 195 K HA 0.386 4.708 4.320 0.003 0.000 0.249 195 K C -1.306 175.055 176.600 -0.398 0.000 0.942 195 K CA -0.771 55.412 56.287 -0.173 0.000 0.808 195 K CB 1.415 33.878 32.500 -0.061 0.000 1.189 195 K HN 0.393 nan 8.250 nan 0.000 0.428 196 Y N 0.177 120.578 120.300 0.169 0.000 2.499 196 Y HA 0.159 4.711 4.550 0.003 0.000 0.347 196 Y C 1.134 177.170 175.900 0.227 0.000 0.987 196 Y CA -0.777 57.419 58.100 0.161 0.000 1.044 196 Y CB 1.903 40.436 38.460 0.123 0.000 1.245 196 Y HN 0.641 nan 8.280 nan 0.000 0.461 197 E N 1.554 121.912 120.200 0.262 0.000 2.046 197 E HA 0.061 4.413 4.350 0.003 0.000 0.190 197 E C 0.091 176.803 176.600 0.185 0.000 0.982 197 E CA 1.054 57.572 56.400 0.197 0.000 0.800 197 E CB 0.182 29.951 29.700 0.115 0.000 0.756 197 E HN 0.552 nan 8.360 nan 0.000 0.449 198 A N 0.344 123.182 122.820 0.029 0.000 2.384 198 A HA 0.405 4.727 4.320 0.003 0.000 0.312 198 A C -2.192 175.113 177.584 -0.465 0.000 1.113 198 A CA -1.510 50.447 52.037 -0.134 0.000 0.779 198 A CB 0.960 19.945 19.000 -0.024 0.000 1.307 198 A HN -0.199 nan 8.150 nan 0.000 0.436 199 P HA -0.144 nan 4.420 nan 0.000 0.215 199 P C 1.675 178.994 177.300 0.032 0.000 1.157 199 P CA 2.280 65.226 63.100 -0.257 0.000 0.874 199 P CB 0.151 31.914 31.700 0.106 0.000 0.790 200 G N -0.202 108.604 108.800 0.011 0.000 2.450 200 G HA2 -0.258 3.704 3.960 0.003 0.000 0.220 200 G HA3 -0.258 3.704 3.960 0.003 0.000 0.220 200 G C 1.163 176.000 174.900 -0.105 0.000 1.130 200 G CA 0.911 45.972 45.100 -0.065 0.000 0.760 200 G HN 0.183 nan 8.290 nan 0.000 0.557 201 D N 1.012 121.359 120.400 -0.089 0.000 2.182 201 D HA -0.064 4.578 4.640 0.003 0.000 0.201 201 D C 2.609 178.764 176.300 -0.243 0.000 0.986 201 D CA 1.248 55.219 54.000 -0.049 0.000 0.847 201 D CB -0.253 40.611 40.800 0.107 0.000 0.942 201 D HN 0.376 nan 8.370 nan 0.000 0.467 202 A N -0.630 121.872 122.820 -0.530 0.000 2.218 202 A HA -0.045 4.276 4.320 0.003 0.000 0.209 202 A C 1.838 179.181 177.584 -0.402 0.000 1.168 202 A CA 0.023 51.460 52.037 -1.001 0.000 0.804 202 A CB -0.531 17.861 19.000 -1.013 0.000 0.834 202 A HN 0.206 nan 8.150 nan 0.000 0.482 203 Y N 0.867 120.928 120.300 -0.398 0.000 2.053 203 Y HA -0.305 4.247 4.550 0.003 0.000 0.277 203 Y C 2.318 178.005 175.900 -0.354 0.000 1.159 203 Y CA 2.566 60.331 58.100 -0.558 0.000 1.125 203 Y CB -0.241 37.744 38.460 -0.792 0.000 0.969 203 Y HN 0.470 nan 8.280 nan 0.000 0.492 204 E N -0.374 119.780 120.200 -0.077 0.000 2.038 204 E HA -0.259 4.093 4.350 0.003 0.000 0.195 204 E C 1.865 178.405 176.600 -0.101 0.000 1.000 204 E CA 1.584 57.949 56.400 -0.058 0.000 0.803 204 E CB -0.169 29.535 29.700 0.007 0.000 0.750 204 E HN 0.528 nan 8.360 nan 0.000 0.448 205 D N -0.569 119.793 120.400 -0.063 0.000 2.144 205 D HA -0.121 4.521 4.640 0.003 0.000 0.199 205 D C 1.921 178.217 176.300 -0.007 0.000 0.984 205 D CA 1.321 55.328 54.000 0.011 0.000 0.834 205 D CB -0.404 40.471 40.800 0.126 0.000 0.955 205 D HN 0.157 nan 8.370 nan 0.000 0.465 206 T N 0.263 114.769 114.554 -0.079 0.000 2.812 206 T HA -0.057 4.295 4.350 0.003 0.000 0.264 206 T C 2.230 176.882 174.700 -0.081 0.000 1.042 206 T CA 0.481 62.576 62.100 -0.009 0.000 1.140 206 T CB -0.190 68.721 68.868 0.072 0.000 0.870 206 T HN -0.024 nan 8.240 nan 0.000 0.445 207 V N 1.736 121.492 119.914 -0.262 0.000 2.490 207 V HA -0.157 3.965 4.120 0.003 0.000 0.250 207 V C 2.480 178.499 176.094 -0.125 0.000 1.061 207 V CA 1.535 63.681 62.300 -0.257 0.000 1.064 207 V CB -0.531 31.067 31.823 -0.375 0.000 0.670 207 V HN 0.459 nan 8.190 nan 0.000 0.461 208 K N 0.133 120.489 120.400 -0.074 0.000 2.057 208 K HA -0.155 4.167 4.320 0.003 0.000 0.207 208 K C 2.020 178.628 176.600 0.013 0.000 1.049 208 K CA 1.690 57.964 56.287 -0.021 0.000 0.931 208 K CB -0.140 32.363 32.500 0.004 0.000 0.714 208 K HN 0.348 nan 8.250 nan 0.000 0.440 209 V N 1.485 121.430 119.914 0.052 0.000 2.358 209 V HA -0.254 3.868 4.120 0.003 0.000 0.246 209 V C 2.364 178.525 176.094 0.112 0.000 1.047 209 V CA 1.848 64.229 62.300 0.135 0.000 1.035 209 V CB -0.410 31.554 31.823 0.234 0.000 0.658 209 V HN 0.377 nan 8.190 nan 0.000 0.452 210 M N -0.550 119.006 119.600 -0.073 0.000 2.108 210 M HA -0.186 4.296 4.480 0.003 0.000 0.261 210 M C 2.355 178.529 176.300 -0.209 0.000 1.066 210 M CA 1.829 56.881 55.300 -0.413 0.000 1.107 210 M CB -0.489 31.841 32.600 -0.450 0.000 1.356 210 M HN 0.155 nan 8.290 nan 0.000 0.406 211 R N -0.165 120.276 120.500 -0.099 0.000 2.241 211 R HA -0.094 4.247 4.340 0.003 0.000 0.224 211 R C 2.104 178.402 176.300 -0.004 0.000 1.101 211 R CA 1.653 57.724 56.100 -0.049 0.000 0.995 211 R CB -0.632 29.648 30.300 -0.032 0.000 0.870 211 R HN 0.540 nan 8.270 nan 0.000 0.463 212 T N -1.808 112.765 114.554 0.032 0.000 3.085 212 T HA 0.067 4.418 4.350 0.003 0.000 0.263 212 T C 1.085 175.837 174.700 0.086 0.000 1.127 212 T CA 0.153 62.290 62.100 0.063 0.000 1.103 212 T CB -0.139 68.784 68.868 0.092 0.000 0.921 212 T HN 0.282 nan 8.240 nan 0.000 0.510 213 L N 0.344 121.623 121.223 0.094 0.000 4.001 213 L HA -0.143 4.199 4.340 0.003 0.000 0.413 213 L C -0.507 176.493 176.870 0.217 0.000 1.185 213 L CA 0.599 55.520 54.840 0.135 0.000 0.963 213 L CB -2.808 39.296 42.059 0.074 0.000 1.976 213 L HN 0.390 nan 8.230 nan 0.000 0.939 214 T N 0.445 115.163 114.554 0.274 0.000 2.934 214 T HA 0.435 4.787 4.350 0.003 0.000 0.328 214 T C -2.196 172.590 174.700 0.143 0.000 1.068 214 T CA -1.026 61.179 62.100 0.175 0.000 1.018 214 T CB 1.955 70.886 68.868 0.105 0.000 1.009 214 T HN -0.036 nan 8.240 nan 0.000 0.471 215 P HA 0.159 nan 4.420 nan 0.000 0.271 215 P C 1.013 178.192 177.300 -0.203 0.000 1.218 215 P CA -0.279 62.500 63.100 -0.535 0.000 0.780 215 P CB 0.807 32.133 31.700 -0.623 0.000 0.901 216 T N -1.498 112.984 114.554 -0.120 0.000 3.035 216 T HA 0.041 4.393 4.350 0.003 0.000 0.259 216 T C 0.230 174.806 174.700 -0.206 0.000 1.078 216 T CA 0.816 62.918 62.100 0.004 0.000 1.132 216 T CB -0.498 68.531 68.868 0.268 0.000 0.900 216 T HN 0.503 nan 8.240 nan 0.000 0.480 217 H N -0.687 118.304 119.070 -0.131 0.000 2.894 217 H HA 0.706 5.264 4.556 0.003 0.000 0.367 217 H C -1.509 173.723 175.328 -0.161 0.000 1.144 217 H CA -0.886 55.096 56.048 -0.111 0.000 1.180 217 H CB 2.261 31.999 29.762 -0.040 0.000 1.758 217 H HN 0.013 nan 8.280 nan 0.000 0.541 218 V N 3.276 123.140 119.914 -0.083 0.000 2.447 218 V HA 0.503 4.625 4.120 0.003 0.000 0.292 218 V C -0.558 175.376 176.094 -0.267 0.000 1.021 218 V CA -0.752 61.432 62.300 -0.193 0.000 0.850 218 V CB 1.290 32.985 31.823 -0.214 0.000 1.005 218 V HN 0.683 nan 8.190 nan 0.000 0.426 219 V N 1.133 120.897 119.914 -0.250 0.000 3.102 219 V HA 0.789 4.911 4.120 0.003 0.000 0.312 219 V C -1.221 174.760 176.094 -0.188 0.000 1.135 219 V CA -0.853 61.280 62.300 -0.279 0.000 1.022 219 V CB 2.532 34.313 31.823 -0.070 0.000 1.056 219 V HN 0.402 nan 8.190 nan 0.000 0.436 220 F N 1.234 121.099 119.950 -0.143 0.000 2.443 220 F HA 0.575 5.104 4.527 0.003 0.000 0.335 220 F C 1.220 176.910 175.800 -0.183 0.000 1.104 220 F CA -0.813 57.071 58.000 -0.193 0.000 1.013 220 F CB 0.681 39.570 39.000 -0.184 0.000 1.136 220 F HN 0.930 nan 8.300 nan 0.000 0.470 221 N N 1.471 120.153 118.700 -0.030 0.000 2.721 221 N HA -0.241 4.501 4.740 0.003 0.000 0.249 221 N C 1.036 176.532 175.510 -0.024 0.000 1.072 221 N CA 0.611 53.612 53.050 -0.082 0.000 0.710 221 N CB -0.673 37.755 38.487 -0.099 0.000 0.993 221 N HN 1.171 nan 8.380 nan 0.000 0.547 222 G N -2.025 106.777 108.800 0.002 0.000 2.179 222 G HA2 -0.072 3.889 3.960 0.003 0.000 0.260 222 G HA3 -0.072 3.889 3.960 0.003 0.000 0.260 222 G C -0.001 174.963 174.900 0.106 0.000 0.977 222 G CA 0.766 45.918 45.100 0.088 0.000 0.641 222 G HN 1.332 nan 8.290 nan 0.000 0.533 223 A N -1.517 121.327 122.820 0.039 0.000 2.608 223 A HA 0.759 5.080 4.320 0.003 0.000 0.292 223 A C -0.208 177.359 177.584 -0.028 0.000 1.066 223 A CA 0.093 52.132 52.037 0.003 0.000 0.676 223 A CB 1.013 19.996 19.000 -0.029 0.000 1.277 223 A HN 1.430 nan 8.150 nan 0.000 0.413 224 V N 1.387 121.283 119.914 -0.031 0.000 2.673 224 V HA 0.399 4.521 4.120 0.003 0.000 0.303 224 V C 1.709 177.765 176.094 -0.064 0.000 1.046 224 V CA 1.963 64.228 62.300 -0.059 0.000 1.126 224 V CB 0.514 32.321 31.823 -0.027 0.000 0.934 224 V HN 2.474 nan 8.190 nan 0.000 0.487 225 G N 3.868 112.613 108.800 -0.091 0.000 2.168 225 G HA2 -0.271 3.690 3.960 0.003 0.000 0.263 225 G HA3 -0.271 3.690 3.960 0.003 0.000 0.263 225 G C 1.010 175.866 174.900 -0.073 0.000 0.977 225 G CA 0.592 45.638 45.100 -0.090 0.000 0.659 225 G HN 1.412 nan 8.290 nan 0.000 0.533 226 A N -0.603 122.183 122.820 -0.056 0.000 2.024 226 A HA 0.315 4.637 4.320 0.003 0.000 0.220 226 A C 1.931 179.476 177.584 -0.064 0.000 1.164 226 A CA 1.649 53.659 52.037 -0.044 0.000 0.643 226 A CB -0.128 18.854 19.000 -0.030 0.000 0.806 226 A HN 0.954 nan 8.150 nan 0.000 0.451 227 L N 0.432 121.606 121.223 -0.081 0.000 3.110 227 L HA 0.190 4.532 4.340 0.003 0.000 0.266 227 L C 0.500 177.274 176.870 -0.159 0.000 1.257 227 L CA 0.037 54.795 54.840 -0.137 0.000 1.038 227 L CB -0.001 41.956 42.059 -0.170 0.000 1.395 227 L HN 0.444 nan 8.230 nan 0.000 0.566 228 T N -4.279 110.181 114.554 -0.157 0.000 2.807 228 T HA 0.799 5.151 4.350 0.003 0.000 0.277 228 T C 0.830 175.507 174.700 -0.038 0.000 1.006 228 T CA 0.059 62.025 62.100 -0.223 0.000 1.006 228 T CB 2.316 70.896 68.868 -0.479 0.000 1.274 228 T HN 0.236 nan 8.240 nan 0.000 0.569 229 G N 1.056 109.909 108.800 0.088 0.000 2.622 229 G HA2 -0.298 3.664 3.960 0.003 0.000 0.307 229 G HA3 -0.298 3.664 3.960 0.003 0.000 0.307 229 G C 0.372 175.315 174.900 0.073 0.000 1.226 229 G CA 0.637 45.794 45.100 0.096 0.000 0.997 229 G HN 0.825 nan 8.290 nan 0.000 0.551 230 D N 1.287 121.715 120.400 0.046 0.000 2.378 230 D HA 0.062 4.704 4.640 0.003 0.000 0.227 230 D C 1.779 178.101 176.300 0.037 0.000 1.012 230 D CA 0.885 54.910 54.000 0.042 0.000 0.905 230 D CB 0.072 40.893 40.800 0.036 0.000 0.895 230 D HN 0.522 nan 8.370 nan 0.000 0.532 231 K N 0.271 120.681 120.400 0.017 0.000 2.514 231 K HA 0.326 4.648 4.320 0.003 0.000 0.207 231 K C 0.286 176.846 176.600 -0.068 0.000 1.035 231 K CA -0.313 55.973 56.287 -0.001 0.000 1.113 231 K CB 1.443 33.937 32.500 -0.009 0.000 0.846 231 K HN -0.077 nan 8.250 nan 0.000 0.491 232 A N 1.276 124.068 122.820 -0.046 0.000 2.425 232 A HA 0.255 4.577 4.320 0.003 0.000 0.242 232 A C 0.301 177.741 177.584 -0.240 0.000 1.077 232 A CA -0.097 51.874 52.037 -0.111 0.000 0.781 232 A CB 0.139 19.156 19.000 0.029 0.000 1.020 232 A HN 0.234 nan 8.150 nan 0.000 0.494 233 M N 1.092 120.354 119.600 -0.564 0.000 2.202 233 M HA 0.379 4.861 4.480 0.003 0.000 0.316 233 M C 0.754 176.868 176.300 -0.309 0.000 1.138 233 M CA 0.230 55.057 55.300 -0.787 0.000 1.151 233 M CB 1.047 32.554 32.600 -1.823 0.000 1.422 233 M HN 0.886 nan 8.290 nan 0.000 0.471 234 T N -1.037 113.518 114.554 0.001 0.000 2.916 234 T HA 0.956 5.308 4.350 0.003 0.000 0.292 234 T C -0.916 173.888 174.700 0.173 0.000 1.064 234 T CA -0.816 61.355 62.100 0.119 0.000 1.011 234 T CB 2.091 71.034 68.868 0.125 0.000 1.152 234 T HN 0.925 nan 8.240 nan 0.000 0.510 235 A N 0.210 123.020 122.820 -0.017 0.000 2.540 235 A HA 0.944 5.266 4.320 0.003 0.000 0.291 235 A C -1.273 176.223 177.584 -0.146 0.000 1.083 235 A CA -0.656 51.306 52.037 -0.124 0.000 0.650 235 A CB 0.689 19.409 19.000 -0.466 0.000 1.292 235 A HN 1.874 nan 8.150 nan 0.000 0.435 236 A N -0.410 122.353 122.820 -0.096 0.000 2.469 236 A HA 0.732 5.054 4.320 0.003 0.000 0.299 236 A C -0.426 177.160 177.584 0.004 0.000 1.098 236 A CA -0.496 51.523 52.037 -0.031 0.000 0.737 236 A CB 1.022 20.029 19.000 0.011 0.000 1.312 236 A HN 1.719 nan 8.150 nan 0.000 0.414 237 V N 1.267 121.210 119.914 0.047 0.000 2.694 237 V HA 0.374 4.496 4.120 0.003 0.000 0.306 237 V C 1.630 177.756 176.094 0.053 0.000 1.054 237 V CA 2.243 64.593 62.300 0.082 0.000 1.161 237 V CB 0.431 32.300 31.823 0.076 0.000 0.916 237 V HN 2.163 nan 8.190 nan 0.000 0.490 238 G N 3.628 112.455 108.800 0.045 0.000 2.217 238 G HA2 -0.233 3.729 3.960 0.003 0.000 0.246 238 G HA3 -0.233 3.729 3.960 0.003 0.000 0.246 238 G C 0.164 175.077 174.900 0.022 0.000 0.990 238 G CA 0.282 45.394 45.100 0.019 0.000 0.627 238 G HN 0.690 nan 8.290 nan 0.000 0.522 239 E N 0.872 121.100 120.200 0.046 0.000 2.331 239 E HA 0.520 4.872 4.350 0.003 0.000 0.272 239 E C 0.119 176.735 176.600 0.027 0.000 1.036 239 E CA -0.383 56.044 56.400 0.044 0.000 0.864 239 E CB 0.431 30.163 29.700 0.052 0.000 1.035 239 E HN 0.301 nan 8.360 nan 0.000 0.408 240 K N 2.304 122.684 120.400 -0.033 0.000 2.240 240 K HA 0.366 4.688 4.320 0.003 0.000 0.271 240 K C -1.203 175.249 176.600 -0.246 0.000 1.018 240 K CA -0.594 55.566 56.287 -0.212 0.000 0.874 240 K CB 1.603 34.007 32.500 -0.159 0.000 1.098 240 K HN 0.169 nan 8.250 nan 0.000 0.458 241 V N 4.176 123.903 119.914 -0.312 0.000 2.604 241 V HA 0.339 4.461 4.120 0.003 0.000 0.305 241 V C -0.855 175.069 176.094 -0.283 0.000 1.043 241 V CA -1.065 61.143 62.300 -0.154 0.000 0.888 241 V CB 1.675 33.591 31.823 0.154 0.000 0.995 241 V HN 0.560 nan 8.190 nan 0.000 0.429 242 L N 5.766 126.831 121.223 -0.263 0.000 2.282 242 L HA 0.672 5.014 4.340 0.003 0.000 0.288 242 L C -0.866 175.975 176.870 -0.048 0.000 1.033 242 L CA 0.061 54.785 54.840 -0.194 0.000 0.807 242 L CB 1.200 42.963 42.059 -0.493 0.000 1.209 242 L HN 0.519 nan 8.230 nan 0.000 0.423 243 I N 6.425 127.048 120.570 0.088 0.000 2.359 243 I HA 0.315 4.487 4.170 0.003 0.000 0.284 243 I C -0.327 175.918 176.117 0.214 0.000 1.018 243 I CA -0.381 61.010 61.300 0.152 0.000 1.173 243 I CB 1.447 39.533 38.000 0.145 0.000 1.326 243 I HN 0.183 nan 8.210 nan 0.000 0.462 244 V N 6.213 126.237 119.914 0.183 0.000 2.498 244 V HA 0.306 4.428 4.120 0.003 0.000 0.279 244 V C -0.317 175.981 176.094 0.340 0.000 1.048 244 V CA -0.443 61.994 62.300 0.228 0.000 0.967 244 V CB 1.024 32.921 31.823 0.123 0.000 0.988 244 V HN 0.703 nan 8.190 nan 0.000 0.473 245 H N 2.650 121.870 119.070 0.251 0.000 2.667 245 H HA 0.678 5.236 4.556 0.003 0.000 0.353 245 H C -0.320 175.120 175.328 0.187 0.000 1.072 245 H CA -0.202 55.975 56.048 0.215 0.000 1.214 245 H CB 1.661 31.572 29.762 0.249 0.000 1.600 245 H HN 0.803 nan 8.280 nan 0.000 0.527 246 S N 4.426 120.332 115.700 0.343 0.000 2.599 246 S HA 0.479 4.951 4.470 0.003 0.000 0.287 246 S C -1.250 173.462 174.600 0.186 0.000 1.105 246 S CA -0.960 57.392 58.200 0.252 0.000 0.899 246 S CB 2.524 65.846 63.200 0.203 0.000 1.100 246 S HN 0.604 nan 8.310 nan 0.000 0.482 247 Q N 0.349 120.208 119.800 0.098 0.000 2.406 247 Q HA 0.478 4.820 4.340 0.003 0.000 0.244 247 Q C 0.015 176.015 176.000 0.000 0.000 0.884 247 Q CA -0.277 55.548 55.803 0.037 0.000 0.813 247 Q CB 1.612 30.369 28.738 0.032 0.000 1.368 247 Q HN 0.987 nan 8.270 nan 0.000 0.439 248 A N 3.039 125.837 122.820 -0.036 0.000 2.167 248 A HA -0.033 4.289 4.320 0.003 0.000 0.214 248 A C 1.174 178.715 177.584 -0.073 0.000 1.151 248 A CA 1.624 53.624 52.037 -0.062 0.000 0.735 248 A CB 0.136 19.065 19.000 -0.118 0.000 0.802 248 A HN 0.625 nan 8.150 nan 0.000 0.467 249 N N -1.970 116.701 118.700 -0.048 0.000 2.166 249 N HA 0.137 4.879 4.740 0.003 0.000 0.222 249 N C 0.129 175.642 175.510 0.007 0.000 1.282 249 N CA -0.023 53.009 53.050 -0.030 0.000 0.890 249 N CB 0.554 39.025 38.487 -0.026 0.000 1.114 249 N HN 0.342 nan 8.380 nan 0.000 0.494 250 R N 0.130 120.632 120.500 0.003 0.000 2.707 250 R HA 0.279 4.620 4.340 0.003 0.000 0.272 250 R C -1.456 174.824 176.300 -0.034 0.000 1.011 250 R CA -0.630 55.478 56.100 0.012 0.000 0.893 250 R CB 0.941 31.267 30.300 0.042 0.000 1.233 250 R HN -0.000 nan 8.270 nan 0.000 0.464 251 D N 1.046 121.423 120.400 -0.039 0.000 2.400 251 D HA 0.125 4.766 4.640 0.003 0.000 0.238 251 D C -0.204 175.990 176.300 -0.177 0.000 1.157 251 D CA 0.750 54.646 54.000 -0.174 0.000 0.889 251 D CB 1.405 42.191 40.800 -0.024 0.000 1.199 251 D HN 0.432 nan 8.370 nan 0.000 0.436 252 T N -0.535 113.810 114.554 -0.348 0.000 2.843 252 T HA 0.585 4.937 4.350 0.003 0.000 0.302 252 T C -1.522 172.985 174.700 -0.322 0.000 1.232 252 T CA -1.002 60.956 62.100 -0.238 0.000 1.009 252 T CB 1.030 69.802 68.868 -0.160 0.000 1.254 252 T HN 0.516 nan 8.240 nan 0.000 0.504 253 R N 2.088 122.458 120.500 -0.216 0.000 2.734 253 R HA 0.411 4.753 4.340 0.003 0.000 0.268 253 R C -3.240 172.822 176.300 -0.396 0.000 1.785 253 R CA -1.818 54.172 56.100 -0.184 0.000 1.461 253 R CB 0.828 31.159 30.300 0.051 0.000 1.308 253 R HN 0.313 nan 8.270 nan 0.000 0.586 254 P HA 0.031 nan 4.420 nan 0.000 0.271 254 P C -0.968 175.548 177.300 -1.306 0.000 1.216 254 P CA 0.227 62.663 63.100 -1.106 0.000 0.776 254 P CB 0.499 31.448 31.700 -1.252 0.000 0.881 255 H N 2.526 121.002 119.070 -0.991 0.000 2.947 255 H HA 0.360 4.918 4.556 0.003 0.000 0.354 255 H C -1.770 173.392 175.328 -0.278 0.000 1.085 255 H CA -0.804 54.891 56.048 -0.589 0.000 1.253 255 H CB 1.447 31.119 29.762 -0.151 0.000 1.757 255 H HN 0.219 nan 8.280 nan 0.000 0.523 256 L N 6.649 127.691 121.223 -0.300 0.000 2.264 256 L HA 0.287 4.629 4.340 0.003 0.000 0.287 256 L C -0.635 176.257 176.870 0.038 0.000 1.039 256 L CA -0.554 54.331 54.840 0.075 0.000 0.829 256 L CB 0.051 42.106 42.059 -0.008 0.000 1.211 256 L HN 0.436 nan 8.230 nan 0.000 0.427 257 I N 6.606 127.394 120.570 0.364 0.000 2.576 257 I HA 0.261 4.433 4.170 0.003 0.000 0.288 257 I C 1.418 177.699 176.117 0.273 0.000 1.126 257 I CA 0.803 62.329 61.300 0.378 0.000 1.362 257 I CB -0.552 37.654 38.000 0.343 0.000 1.419 257 I HN 0.919 nan 8.210 nan 0.000 0.533 258 G N 4.420 113.310 108.800 0.150 0.000 2.201 258 G HA2 -0.127 3.835 3.960 0.003 0.000 0.212 258 G HA3 -0.127 3.835 3.960 0.003 0.000 0.212 258 G C 0.383 175.380 174.900 0.162 0.000 0.994 258 G CA -0.193 44.953 45.100 0.076 0.000 0.644 258 G HN 0.982 nan 8.290 nan 0.000 0.508 259 G N -1.306 107.469 108.800 -0.042 0.000 3.243 259 G HA2 0.776 4.738 3.960 0.003 0.000 0.248 259 G HA3 0.776 4.738 3.960 0.003 0.000 0.248 259 G C -0.870 173.424 174.900 -1.009 0.000 1.267 259 G CA -0.129 44.709 45.100 -0.436 0.000 0.906 259 G HN 0.611 nan 8.290 nan 0.000 0.592 260 H N -2.551 116.001 119.070 -0.863 0.000 2.933 260 H HA 0.564 5.122 4.556 0.003 0.000 0.310 260 H C -0.155 174.860 175.328 -0.522 0.000 1.351 260 H CA -0.179 55.600 56.048 -0.448 0.000 1.137 260 H CB 1.676 31.318 29.762 -0.200 0.000 1.853 260 H HN 0.803 nan 8.280 nan 0.000 0.539 261 G N 0.143 108.852 108.800 -0.152 0.000 2.468 261 G HA2 0.173 4.135 3.960 0.003 0.000 0.320 261 G HA3 0.173 4.135 3.960 0.003 0.000 0.320 261 G C -0.280 174.469 174.900 -0.253 0.000 1.137 261 G CA -0.395 44.421 45.100 -0.473 0.000 0.984 261 G HN 0.568 nan 8.290 nan 0.000 0.462 262 D N 1.147 121.507 120.400 -0.067 0.000 2.117 262 D HA -0.053 4.589 4.640 0.003 0.000 0.197 262 D C -0.141 175.713 176.300 -0.744 0.000 0.987 262 D CA 1.588 55.418 54.000 -0.284 0.000 0.829 262 D CB 0.121 40.848 40.800 -0.122 0.000 0.961 262 D HN 0.498 nan 8.370 nan 0.000 0.460 263 Y N -0.819 119.360 120.300 -0.202 0.000 2.373 263 Y HA 0.457 5.009 4.550 0.003 0.000 0.336 263 Y C -0.501 175.067 175.900 -0.553 0.000 0.979 263 Y CA -0.913 56.914 58.100 -0.456 0.000 1.080 263 Y CB 2.324 40.403 38.460 -0.636 0.000 1.190 263 Y HN -0.417 nan 8.280 nan 0.000 0.446 264 V N 2.706 122.315 119.914 -0.508 0.000 2.482 264 V HA 0.217 4.339 4.120 0.003 0.000 0.295 264 V C -0.991 174.905 176.094 -0.329 0.000 1.026 264 V CA -1.142 60.886 62.300 -0.454 0.000 0.856 264 V CB 1.508 32.957 31.823 -0.624 0.000 1.001 264 V HN 0.776 nan 8.190 nan 0.000 0.424 265 W N 4.034 125.335 121.300 0.000 0.000 2.247 265 W HA 0.335 4.997 4.660 0.003 0.000 0.394 265 W C 1.119 177.635 176.519 -0.006 0.000 0.939 265 W CA -0.237 57.130 57.345 0.036 0.000 1.548 265 W CB 0.736 30.259 29.460 0.106 0.000 1.610 265 W HN 0.831 nan 8.180 nan 0.000 0.336 266 A N 1.916 124.812 122.820 0.127 0.000 1.972 266 A HA -0.205 4.117 4.320 0.003 0.000 0.219 266 A C 2.095 179.761 177.584 0.137 0.000 1.169 266 A CA 2.295 54.424 52.037 0.154 0.000 0.635 266 A CB -0.596 18.506 19.000 0.169 0.000 0.810 266 A HN 0.482 nan 8.150 nan 0.000 0.446 267 T N -4.447 110.169 114.554 0.104 0.000 3.113 267 T HA 0.362 4.713 4.350 0.003 0.000 0.256 267 T C 1.474 176.141 174.700 -0.054 0.000 1.131 267 T CA 1.120 63.245 62.100 0.041 0.000 1.074 267 T CB -0.129 68.758 68.868 0.031 0.000 0.944 267 T HN 1.695 nan 8.240 nan 0.000 0.516 268 G N 1.442 110.220 108.800 -0.036 0.000 2.184 268 G HA2 -0.224 3.738 3.960 0.003 0.000 0.264 268 G HA3 -0.224 3.738 3.960 0.003 0.000 0.264 268 G C -0.066 174.490 174.900 -0.575 0.000 0.975 268 G CA 0.145 45.103 45.100 -0.238 0.000 0.642 268 G HN 0.609 nan 8.290 nan 0.000 0.536 269 K N 0.092 120.270 120.400 -0.369 0.000 2.265 269 K HA 0.555 4.876 4.320 0.003 0.000 0.267 269 K C 0.769 177.249 176.600 -0.200 0.000 0.994 269 K CA -1.139 54.890 56.287 -0.430 0.000 0.860 269 K CB 0.718 33.088 32.500 -0.216 0.000 1.099 269 K HN 0.148 nan 8.250 nan 0.000 0.448 270 F N 0.646 120.517 119.950 -0.131 0.000 2.365 270 F HA -0.118 4.411 4.527 0.003 0.000 0.300 270 F C 1.452 177.307 175.800 0.091 0.000 1.090 270 F CA 0.348 58.262 58.000 -0.143 0.000 1.408 270 F CB 0.096 38.917 39.000 -0.298 0.000 1.060 270 F HN 0.430 nan 8.300 nan 0.000 0.534 271 N N -0.406 118.425 118.700 0.218 0.000 2.467 271 N HA -0.017 4.725 4.740 0.003 0.000 0.184 271 N C 0.115 175.728 175.510 0.171 0.000 1.106 271 N CA 0.551 53.709 53.050 0.179 0.000 0.892 271 N CB -0.137 38.424 38.487 0.123 0.000 0.969 271 N HN 0.004 nan 8.380 nan 0.000 0.454 272 T N 3.062 117.736 114.554 0.199 0.000 2.733 272 T HA 0.304 4.655 4.350 0.003 0.000 0.294 272 T C -2.483 172.363 174.700 0.243 0.000 0.956 272 T CA -1.305 60.898 62.100 0.171 0.000 0.987 272 T CB 1.789 70.738 68.868 0.134 0.000 0.920 272 T HN -0.042 nan 8.240 nan 0.000 0.470 273 P HA 0.121 nan 4.420 nan 0.000 0.265 273 P C -2.301 174.994 177.300 -0.008 0.000 1.187 273 P CA -1.035 62.131 63.100 0.110 0.000 0.766 273 P CB -0.228 31.505 31.700 0.055 0.000 0.820 274 P HA 0.111 nan 4.420 nan 0.000 0.275 274 P C -0.561 176.573 177.300 -0.278 0.000 1.228 274 P CA 0.027 62.815 63.100 -0.520 0.000 0.786 274 P CB 0.751 31.712 31.700 -1.231 0.000 0.927 275 D N 0.342 120.598 120.400 -0.239 0.000 2.357 275 D HA 0.255 4.897 4.640 0.003 0.000 0.242 275 D C 0.214 176.369 176.300 -0.242 0.000 1.153 275 D CA 0.082 53.982 54.000 -0.168 0.000 0.918 275 D CB 0.968 41.704 40.800 -0.106 0.000 1.181 275 D HN 0.209 nan 8.370 nan 0.000 0.435 276 V N -2.396 117.389 119.914 -0.216 0.000 3.001 276 V HA 0.443 4.565 4.120 0.003 0.000 0.314 276 V C -0.438 175.508 176.094 -0.247 0.000 1.099 276 V CA -0.946 61.167 62.300 -0.312 0.000 0.989 276 V CB 2.043 33.670 31.823 -0.327 0.000 1.040 276 V HN 0.511 nan 8.190 nan 0.000 0.434 277 D N 0.307 120.531 120.400 -0.295 0.000 2.751 277 D HA -0.140 4.502 4.640 0.003 0.000 0.233 277 D C 0.199 176.433 176.300 -0.111 0.000 1.149 277 D CA 1.045 54.910 54.000 -0.226 0.000 0.682 277 D CB -0.645 40.026 40.800 -0.216 0.000 1.068 277 D HN 0.802 nan 8.370 nan 0.000 0.429 278 Q N 0.112 119.869 119.800 -0.071 0.000 2.352 278 Q HA 0.100 4.442 4.340 0.003 0.000 0.260 278 Q C 1.779 177.928 176.000 0.248 0.000 0.976 278 Q CA 0.283 56.133 55.803 0.079 0.000 0.881 278 Q CB 0.926 29.705 28.738 0.067 0.000 1.235 278 Q HN 0.600 nan 8.270 nan 0.000 0.419 279 E N 0.813 121.167 120.200 0.258 0.000 2.099 279 E HA 0.039 4.391 4.350 0.003 0.000 0.191 279 E C -0.315 176.418 176.600 0.223 0.000 0.962 279 E CA 0.537 57.077 56.400 0.234 0.000 0.826 279 E CB 0.404 30.236 29.700 0.219 0.000 0.788 279 E HN 0.360 nan 8.360 nan 0.000 0.461 280 T N 1.265 115.982 114.554 0.272 0.000 3.011 280 T HA 0.361 4.713 4.350 0.003 0.000 0.303 280 T C -1.398 173.453 174.700 0.252 0.000 0.997 280 T CA -0.879 61.299 62.100 0.130 0.000 1.007 280 T CB 0.709 69.592 68.868 0.026 0.000 1.017 280 T HN 0.356 nan 8.240 nan 0.000 0.443 281 W N 2.413 123.744 121.300 0.051 0.000 2.481 281 W HA 0.874 5.536 4.660 0.003 0.000 0.369 281 W C -1.100 175.500 176.519 0.134 0.000 1.235 281 W CA -1.405 55.985 57.345 0.075 0.000 1.344 281 W CB 0.580 30.069 29.460 0.048 0.000 1.360 281 W HN 0.501 nan 8.180 nan 0.000 0.658 282 F N 1.812 121.875 119.950 0.189 0.000 2.539 282 F HA 0.618 5.147 4.527 0.003 0.000 0.318 282 F C -1.211 174.644 175.800 0.091 0.000 1.135 282 F CA -1.678 56.359 58.000 0.061 0.000 0.915 282 F CB 1.032 40.060 39.000 0.046 0.000 1.176 282 F HN 0.248 nan 8.300 nan 0.000 0.440 283 I N 8.323 128.545 120.570 -0.580 0.000 2.439 283 I HA 0.354 4.526 4.170 0.003 0.000 0.285 283 I C -2.353 173.367 176.117 -0.662 0.000 1.021 283 I CA -2.088 58.986 61.300 -0.377 0.000 1.091 283 I CB 2.107 40.004 38.000 -0.172 0.000 1.242 283 I HN 0.368 nan 8.210 nan 0.000 0.439 284 P HA 0.108 nan 4.420 nan 0.000 0.274 284 P C 0.152 177.377 177.300 -0.124 0.000 1.231 284 P CA -0.112 62.830 63.100 -0.265 0.000 0.790 284 P CB 0.812 32.532 31.700 0.032 0.000 0.951 285 G N 0.325 109.083 108.800 -0.069 0.000 2.305 285 G HA2 0.300 4.262 3.960 0.003 0.000 0.243 285 G HA3 0.300 4.262 3.960 0.003 0.000 0.243 285 G C 0.988 175.908 174.900 0.034 0.000 1.288 285 G CA 0.346 45.437 45.100 -0.016 0.000 0.901 285 G HN 0.898 nan 8.290 nan 0.000 0.516 286 G N -0.277 108.560 108.800 0.062 0.000 2.134 286 G HA2 0.308 4.269 3.960 0.003 0.000 0.209 286 G HA3 0.308 4.269 3.960 0.003 0.000 0.209 286 G C 0.274 175.316 174.900 0.236 0.000 0.993 286 G CA 0.635 45.845 45.100 0.182 0.000 0.669 286 G HN 2.127 nan 8.290 nan 0.000 0.519 287 A N -1.332 121.558 122.820 0.117 0.000 2.593 287 A HA 1.114 5.436 4.320 0.003 0.000 0.290 287 A C -0.182 177.434 177.584 0.054 0.000 1.126 287 A CA 0.170 52.270 52.037 0.103 0.000 0.695 287 A CB 1.057 20.090 19.000 0.055 0.000 1.290 287 A HN 2.099 nan 8.150 nan 0.000 0.414 288 A N -0.664 122.170 122.820 0.022 0.000 2.380 288 A HA 0.947 5.269 4.320 0.003 0.000 0.315 288 A C 0.111 177.706 177.584 0.017 0.000 1.101 288 A CA -0.097 51.962 52.037 0.037 0.000 0.771 288 A CB 1.567 20.565 19.000 -0.004 0.000 1.287 288 A HN 2.255 nan 8.150 nan 0.000 0.436 289 G N -1.165 107.702 108.800 0.112 0.000 2.733 289 G HA2 0.828 4.790 3.960 0.003 0.000 0.288 289 G HA3 0.828 4.790 3.960 0.003 0.000 0.288 289 G C -0.936 174.099 174.900 0.226 0.000 1.373 289 G CA -0.075 45.115 45.100 0.151 0.000 0.895 289 G HN 1.828 nan 8.290 nan 0.000 0.479 290 A N -1.023 121.965 122.820 0.279 0.000 2.488 290 A HA 0.913 5.235 4.320 0.003 0.000 0.298 290 A C -0.474 177.319 177.584 0.348 0.000 1.044 290 A CA 0.012 52.255 52.037 0.342 0.000 0.693 290 A CB 1.582 20.800 19.000 0.365 0.000 1.272 290 A HN 2.155 nan 8.150 nan 0.000 0.402 291 A N 1.270 124.230 122.820 0.232 0.000 2.343 291 A HA 0.777 5.099 4.320 0.003 0.000 0.316 291 A C -1.328 176.380 177.584 0.207 0.000 1.104 291 A CA -0.391 51.643 52.037 -0.005 0.000 0.768 291 A CB 0.767 19.528 19.000 -0.399 0.000 1.213 291 A HN 1.433 nan 8.150 nan 0.000 0.456 292 F N 2.703 122.709 119.950 0.093 0.000 2.444 292 F HA 0.679 5.207 4.527 0.003 0.000 0.342 292 F C -1.170 174.720 175.800 0.151 0.000 1.121 292 F CA -0.583 57.533 58.000 0.193 0.000 0.997 292 F CB 1.241 40.441 39.000 0.333 0.000 1.130 292 F HN 0.597 nan 8.300 nan 0.000 0.454 293 Y N 3.527 123.742 120.300 -0.141 0.000 2.504 293 Y HA 0.490 5.042 4.550 0.004 0.000 0.344 293 Y C -1.102 174.629 175.900 -0.282 0.000 1.023 293 Y CA -1.044 56.938 58.100 -0.197 0.000 1.020 293 Y CB 2.042 40.244 38.460 -0.430 0.000 1.282 293 Y HN 0.510 nan 8.280 nan 0.000 0.454 294 T N 6.913 120.995 114.554 -0.786 0.000 2.756 294 T HA 0.387 4.739 4.350 0.003 0.000 0.290 294 T C -0.711 173.379 174.700 -1.015 0.000 0.985 294 T CA -0.254 61.495 62.100 -0.585 0.000 0.955 294 T CB -0.283 68.445 68.868 -0.234 0.000 0.930 294 T HN 0.366 nan 8.240 nan 0.000 0.451 295 F N 2.342 121.937 119.950 -0.591 0.000 2.529 295 F HA 0.145 4.674 4.527 0.003 0.000 0.365 295 F C 1.797 177.462 175.800 -0.225 0.000 1.102 295 F CA 0.270 58.031 58.000 -0.399 0.000 1.271 295 F CB 0.797 39.680 39.000 -0.194 0.000 1.120 295 F HN 0.597 nan 8.300 nan 0.000 0.579 296 Q N 0.868 120.701 119.800 0.055 0.000 2.211 296 Q HA 0.170 4.512 4.340 0.003 0.000 0.242 296 Q C -0.392 175.629 176.000 0.036 0.000 0.825 296 Q CA 0.044 55.858 55.803 0.019 0.000 0.951 296 Q CB 1.128 29.847 28.738 -0.032 0.000 1.130 296 Q HN 0.559 nan 8.270 nan 0.000 0.496 297 Q N 1.044 120.954 119.800 0.183 0.000 2.372 297 Q HA 0.431 4.773 4.340 0.003 0.000 0.273 297 Q C -2.601 173.608 176.000 0.349 0.000 1.078 297 Q CA -1.848 54.013 55.803 0.097 0.000 0.806 297 Q CB 2.735 31.426 28.738 -0.079 0.000 1.332 297 Q HN -0.011 nan 8.270 nan 0.000 0.435 298 P HA 0.574 nan 4.420 nan 0.000 0.279 298 P C -0.102 177.422 177.300 0.374 0.000 1.276 298 P CA 0.157 63.455 63.100 0.330 0.000 0.801 298 P CB 1.272 33.132 31.700 0.265 0.000 1.127 299 G N -0.535 108.438 108.800 0.289 0.000 2.343 299 G HA2 0.004 3.966 3.960 0.003 0.000 0.465 299 G HA3 0.004 3.966 3.960 0.003 0.000 0.465 299 G C -1.606 173.420 174.900 0.209 0.000 1.282 299 G CA -0.732 44.484 45.100 0.193 0.000 0.996 299 G HN 0.625 nan 8.290 nan 0.000 0.521 300 I N 0.665 121.289 120.570 0.089 0.000 2.353 300 I HA 0.652 4.824 4.170 0.003 0.000 0.293 300 I C -0.717 175.455 176.117 0.091 0.000 0.992 300 I CA -0.629 60.730 61.300 0.099 0.000 1.268 300 I CB 0.722 38.692 38.000 -0.050 0.000 1.387 300 I HN 0.497 nan 8.210 nan 0.000 0.478 301 Y N 5.259 125.650 120.300 0.153 0.000 2.549 301 Y HA 0.668 5.219 4.550 0.003 0.000 0.339 301 Y C 0.369 176.442 175.900 0.288 0.000 1.053 301 Y CA -0.715 57.536 58.100 0.252 0.000 1.105 301 Y CB 1.849 40.547 38.460 0.397 0.000 1.258 301 Y HN 0.588 nan 8.280 nan 0.000 0.478 302 A N 1.431 124.557 122.820 0.510 0.000 2.355 302 A HA 0.682 5.004 4.320 0.003 0.000 0.324 302 A C -2.248 175.692 177.584 0.593 0.000 1.117 302 A CA -0.634 51.747 52.037 0.573 0.000 0.785 302 A CB 0.811 20.113 19.000 0.503 0.000 1.254 302 A HN 0.690 nan 8.150 nan 0.000 0.453 303 Y N 1.909 122.458 120.300 0.416 0.000 2.329 303 Y HA 0.544 5.096 4.550 0.003 0.000 0.328 303 Y C -0.572 175.510 175.900 0.302 0.000 0.992 303 Y CA -0.679 57.630 58.100 0.349 0.000 1.151 303 Y CB 1.739 40.455 38.460 0.428 0.000 1.150 303 Y HN 0.989 nan 8.280 nan 0.000 0.450 304 V N 2.796 122.604 119.914 -0.176 0.000 3.160 304 V HA 0.598 4.720 4.120 0.003 0.000 0.310 304 V C -1.203 174.774 176.094 -0.196 0.000 1.181 304 V CA -1.166 61.061 62.300 -0.121 0.000 1.047 304 V CB 2.012 33.664 31.823 -0.284 0.000 1.068 304 V HN 0.829 nan 8.190 nan 0.000 0.441 305 N N 1.082 119.716 118.700 -0.109 0.000 2.408 305 N HA 0.155 4.897 4.740 0.003 0.000 0.257 305 N C 0.363 175.779 175.510 -0.157 0.000 1.064 305 N CA 0.013 52.991 53.050 -0.120 0.000 0.952 305 N CB 0.393 38.817 38.487 -0.105 0.000 1.093 305 N HN 0.956 nan 8.380 nan 0.000 0.490 306 H N 3.047 122.001 119.070 -0.193 0.000 2.612 306 H HA 0.004 4.562 4.556 0.003 0.000 0.285 306 H C -0.297 174.967 175.328 -0.106 0.000 1.066 306 H CA 0.192 56.143 56.048 -0.162 0.000 1.180 306 H CB -0.097 29.552 29.762 -0.189 0.000 1.312 306 H HN 0.532 nan 8.280 nan 0.000 0.606 307 N N 1.333 120.029 118.700 -0.007 0.000 2.437 307 N HA -0.009 4.733 4.740 0.003 0.000 0.243 307 N C 1.063 176.521 175.510 -0.086 0.000 1.041 307 N CA -0.228 52.822 53.050 -0.000 0.000 0.940 307 N CB 0.464 38.944 38.487 -0.011 0.000 1.133 307 N HN 0.297 nan 8.380 nan 0.000 0.506 308 L N 3.265 124.435 121.223 -0.088 0.000 2.261 308 L HA -0.144 4.198 4.340 0.003 0.000 0.216 308 L C 1.836 178.701 176.870 -0.009 0.000 1.114 308 L CA 0.567 55.359 54.840 -0.081 0.000 0.777 308 L CB -0.181 41.864 42.059 -0.022 0.000 0.910 308 L HN 0.575 nan 8.230 nan 0.000 0.440 309 I N -0.073 120.482 120.570 -0.025 0.000 2.286 309 I HA -0.197 3.975 4.170 0.003 0.000 0.245 309 I C 2.385 178.455 176.117 -0.078 0.000 1.104 309 I CA 1.440 62.725 61.300 -0.023 0.000 1.397 309 I CB -0.891 37.095 38.000 -0.023 0.000 1.072 309 I HN 0.352 nan 8.210 nan 0.000 0.417 310 E N 1.107 121.239 120.200 -0.114 0.000 2.106 310 E HA -0.145 4.207 4.350 0.003 0.000 0.192 310 E C 2.326 178.763 176.600 -0.272 0.000 0.984 310 E CA 1.283 57.582 56.400 -0.167 0.000 0.806 310 E CB -0.053 29.558 29.700 -0.149 0.000 0.750 310 E HN 0.475 nan 8.360 nan 0.000 0.458 311 A N 0.534 123.144 122.820 -0.350 0.000 1.854 311 A HA -0.083 4.238 4.320 0.003 0.000 0.214 311 A C 1.706 178.887 177.584 -0.670 0.000 1.192 311 A CA 1.048 52.706 52.037 -0.631 0.000 0.611 311 A CB -0.461 17.997 19.000 -0.903 0.000 0.832 311 A HN 0.205 nan 8.150 nan 0.000 0.442 312 F N -1.236 118.630 119.950 -0.140 0.000 2.731 312 F HA 0.188 4.716 4.527 0.003 0.000 0.298 312 F C 2.243 177.984 175.800 -0.097 0.000 1.106 312 F CA 0.246 58.181 58.000 -0.108 0.000 1.329 312 F CB 0.547 39.492 39.000 -0.091 0.000 1.100 312 F HN 0.119 nan 8.300 nan 0.000 0.592 313 E N -0.413 119.800 120.200 0.020 0.000 2.290 313 E HA 0.131 4.483 4.350 0.003 0.000 0.199 313 E C 1.735 178.284 176.600 -0.085 0.000 0.912 313 E CA 0.500 56.888 56.400 -0.019 0.000 0.924 313 E CB 0.158 29.845 29.700 -0.023 0.000 0.901 313 E HN 0.236 nan 8.360 nan 0.000 0.487 314 L N -0.610 120.535 121.223 -0.130 0.000 2.554 314 L HA 0.269 4.611 4.340 0.003 0.000 0.225 314 L C 1.409 178.167 176.870 -0.186 0.000 1.104 314 L CA 1.141 55.876 54.840 -0.174 0.000 0.866 314 L CB 0.325 42.282 42.059 -0.170 0.000 1.047 314 L HN 0.298 nan 8.230 nan 0.000 0.468 315 G N -1.284 107.382 108.800 -0.223 0.000 2.192 315 G HA2 -0.157 3.805 3.960 0.003 0.000 0.193 315 G HA3 -0.157 3.805 3.960 0.003 0.000 0.193 315 G C 0.627 175.237 174.900 -0.484 0.000 0.999 315 G CA -0.070 44.871 45.100 -0.264 0.000 0.659 315 G HN 0.473 nan 8.290 nan 0.000 0.503 316 A N 0.233 122.674 122.820 -0.633 0.000 3.091 316 A HA 0.847 5.169 4.320 0.003 0.000 0.264 316 A C 0.674 177.656 177.584 -1.002 0.000 1.673 316 A CA 1.148 52.499 52.037 -1.143 0.000 1.362 316 A CB -0.626 17.879 19.000 -0.824 0.000 1.137 316 A HN 2.043 nan 8.150 nan 0.000 0.617 317 A N 0.503 122.891 122.820 -0.721 0.000 2.408 317 A HA 0.815 5.137 4.320 0.003 0.000 0.295 317 A C -0.202 177.404 177.584 0.036 0.000 1.040 317 A CA 0.201 52.082 52.037 -0.259 0.000 0.707 317 A CB 1.043 19.785 19.000 -0.430 0.000 1.235 317 A HN 1.687 nan 8.150 nan 0.000 0.418 318 A N 1.748 124.758 122.820 0.316 0.000 2.387 318 A HA 0.921 5.243 4.320 0.003 0.000 0.303 318 A C -0.652 177.060 177.584 0.213 0.000 1.145 318 A CA -0.537 51.607 52.037 0.179 0.000 0.801 318 A CB 0.992 20.105 19.000 0.189 0.000 1.342 318 A HN 0.963 nan 8.150 nan 0.000 0.440 319 H N -1.420 117.657 119.070 0.013 0.000 2.797 319 H HA 0.615 5.173 4.556 0.003 0.000 0.372 319 H C -1.822 173.421 175.328 -0.142 0.000 1.168 319 H CA -0.442 55.648 56.048 0.070 0.000 1.163 319 H CB 2.032 31.839 29.762 0.074 0.000 1.778 319 H HN 0.499 nan 8.280 nan 0.000 0.551 320 F N 1.559 121.643 119.950 0.225 0.000 2.529 320 F HA 0.245 4.773 4.527 0.003 0.000 0.320 320 F C -0.126 175.726 175.800 0.086 0.000 1.118 320 F CA -0.844 57.187 58.000 0.052 0.000 0.915 320 F CB 1.745 40.742 39.000 -0.005 0.000 1.161 320 F HN 0.167 nan 8.300 nan 0.000 0.445 321 K N 4.323 124.819 120.400 0.160 0.000 2.293 321 K HA 0.576 4.898 4.320 0.003 0.000 0.267 321 K C -1.702 174.942 176.600 0.074 0.000 1.010 321 K CA -0.278 56.085 56.287 0.128 0.000 0.875 321 K CB 1.190 33.739 32.500 0.082 0.000 1.106 321 K HN 0.486 nan 8.250 nan 0.000 0.450 322 V N 4.097 124.071 119.914 0.100 0.000 2.448 322 V HA 0.333 4.455 4.120 0.003 0.000 0.295 322 V C 0.370 176.511 176.094 0.079 0.000 1.025 322 V CA -0.824 61.477 62.300 0.002 0.000 0.859 322 V CB 1.595 33.373 31.823 -0.074 0.000 0.988 322 V HN 0.907 nan 8.190 nan 0.000 0.431 323 T N 1.321 115.902 114.554 0.045 0.000 2.902 323 T HA 0.910 5.262 4.350 0.003 0.000 0.280 323 T C 0.274 175.023 174.700 0.081 0.000 0.992 323 T CA 0.144 62.286 62.100 0.069 0.000 1.015 323 T CB 1.755 70.654 68.868 0.052 0.000 1.044 323 T HN 1.791 nan 8.240 nan 0.000 0.520 324 G N 0.044 108.900 108.800 0.092 0.000 2.343 324 G HA2 0.150 4.112 3.960 0.003 0.000 0.465 324 G HA3 0.150 4.112 3.960 0.003 0.000 0.465 324 G C -1.304 173.671 174.900 0.125 0.000 1.282 324 G CA -0.685 44.472 45.100 0.095 0.000 0.996 324 G HN 1.010 nan 8.290 nan 0.000 0.521 325 E N 0.002 120.270 120.200 0.114 0.000 2.227 325 E HA 0.337 4.689 4.350 0.003 0.000 0.282 325 E C 0.021 176.725 176.600 0.174 0.000 1.015 325 E CA -0.894 55.590 56.400 0.139 0.000 0.823 325 E CB 0.728 30.485 29.700 0.095 0.000 1.081 325 E HN 0.567 nan 8.360 nan 0.000 0.396 326 W N 5.141 126.474 121.300 0.055 0.000 2.190 326 W HA 0.087 4.749 4.660 0.002 0.000 0.330 326 W C -0.565 175.986 176.519 0.055 0.000 1.299 326 W CA -0.209 57.171 57.345 0.059 0.000 1.215 326 W CB 0.878 30.366 29.460 0.046 0.000 1.147 326 W HN 0.507 nan 8.180 nan 0.000 0.563 327 N N 4.279 122.569 118.700 -0.684 0.000 2.558 327 N HA 0.035 4.777 4.740 0.003 0.000 0.242 327 N C 0.263 175.531 175.510 -0.403 0.000 0.979 327 N CA -0.070 52.744 53.050 -0.393 0.000 0.931 327 N CB 0.537 38.825 38.487 -0.331 0.000 1.122 327 N HN 0.383 nan 8.380 nan 0.000 0.508 328 D N 1.424 121.830 120.400 0.010 0.000 2.312 328 D HA -0.136 4.506 4.640 0.003 0.000 0.211 328 D C 0.705 177.055 176.300 0.085 0.000 0.964 328 D CA 0.598 54.712 54.000 0.190 0.000 0.877 328 D CB 0.523 41.474 40.800 0.253 0.000 0.924 328 D HN 0.616 nan 8.370 nan 0.000 0.515 329 D N 0.991 121.398 120.400 0.012 0.000 2.097 329 D HA -0.088 4.554 4.640 0.003 0.000 0.197 329 D C 2.312 178.609 176.300 -0.006 0.000 0.984 329 D CA 0.635 54.640 54.000 0.008 0.000 0.826 329 D CB -0.131 40.664 40.800 -0.009 0.000 0.973 329 D HN 0.146 nan 8.370 nan 0.000 0.460 330 L N -1.076 120.109 121.223 -0.063 0.000 2.083 330 L HA 0.023 4.365 4.340 0.003 0.000 0.209 330 L C 1.271 178.133 176.870 -0.013 0.000 1.083 330 L CA 0.573 55.374 54.840 -0.064 0.000 0.752 330 L CB -0.095 41.880 42.059 -0.139 0.000 0.899 330 L HN 0.188 nan 8.230 nan 0.000 0.433 331 M N -1.451 118.157 119.600 0.013 0.000 2.373 331 M HA 0.296 4.778 4.480 0.003 0.000 0.290 331 M C -1.489 175.049 176.300 0.397 0.000 1.143 331 M CA -0.130 55.282 55.300 0.186 0.000 0.949 331 M CB 2.344 35.090 32.600 0.242 0.000 1.756 331 M HN -0.251 nan 8.290 nan 0.000 0.494 332 T N 1.453 116.186 114.554 0.297 0.000 2.932 332 T HA 0.386 4.738 4.350 0.003 0.000 0.318 332 T C -1.583 173.200 174.700 0.138 0.000 1.265 332 T CA -0.368 61.893 62.100 0.269 0.000 1.036 332 T CB 1.888 70.882 68.868 0.210 0.000 1.209 332 T HN 0.666 nan 8.240 nan 0.000 0.484 333 S N 3.090 118.830 115.700 0.068 0.000 2.400 333 S HA 0.294 4.766 4.470 0.003 0.000 0.295 333 S C 1.421 176.036 174.600 0.025 0.000 1.113 333 S CA -0.621 57.593 58.200 0.024 0.000 1.064 333 S CB 0.001 63.184 63.200 -0.029 0.000 0.990 333 S HN 0.544 nan 8.310 nan 0.000 0.502 334 V N 5.161 125.095 119.914 0.033 0.000 2.427 334 V HA 0.073 4.195 4.120 0.003 0.000 0.248 334 V C 0.624 176.726 176.094 0.015 0.000 1.051 334 V CA 1.145 63.462 62.300 0.028 0.000 1.048 334 V CB -0.381 31.460 31.823 0.031 0.000 0.666 334 V HN 0.740 nan 8.190 nan 0.000 0.456 335 L N -0.020 121.209 121.223 0.009 0.000 2.491 335 L HA 0.755 5.097 4.340 0.003 0.000 0.267 335 L C -0.093 176.774 176.870 -0.006 0.000 0.971 335 L CA -0.418 54.422 54.840 0.001 0.000 0.857 335 L CB 1.055 43.116 42.059 0.003 0.000 1.226 335 L HN 0.022 nan 8.230 nan 0.000 0.408 336 A N 5.517 128.328 122.820 -0.014 0.000 2.406 336 A HA 0.595 4.917 4.320 0.003 0.000 0.243 336 A C -2.223 175.350 177.584 -0.019 0.000 1.082 336 A CA -0.886 51.137 52.037 -0.023 0.000 0.786 336 A CB -0.736 18.245 19.000 -0.033 0.000 1.029 336 A HN 0.671 nan 8.150 nan 0.000 0.495 337 P HA 0.089 nan 4.420 nan 0.000 0.258 337 P C -0.451 176.839 177.300 -0.016 0.000 1.172 337 P CA 0.956 64.046 63.100 -0.018 0.000 0.762 337 P CB 0.281 31.968 31.700 -0.022 0.000 0.764 338 S N 1.417 117.110 115.700 -0.012 0.000 2.570 338 S HA 0.723 5.195 4.470 0.003 0.000 0.270 338 S C 0.063 174.658 174.600 -0.009 0.000 1.149 338 S CA -0.820 57.374 58.200 -0.011 0.000 0.837 338 S CB 1.308 64.502 63.200 -0.010 0.000 1.124 338 S HN 0.454 nan 8.310 nan 0.000 0.465 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925