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 1l9s_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLTGGHGDY 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 0.000 177.601 177.584 0.028 0.000 1.274 4 A CA 0.000 52.061 52.037 0.041 0.000 0.836 4 A CB 0.000 19.027 19.000 0.045 0.000 0.831 5 T N -0.358 114.205 114.554 0.014 0.000 2.785 5 T HA 0.383 4.735 4.350 0.003 0.000 0.341 5 T C 1.562 176.259 174.700 -0.004 0.000 1.093 5 T CA 0.736 62.839 62.100 0.005 0.000 1.103 5 T CB 0.357 69.225 68.868 -0.000 0.000 1.011 5 T HN 2.162 nan 8.240 nan 0.000 0.549 6 A N 1.745 124.559 122.820 -0.010 0.000 1.902 6 A HA 0.162 4.484 4.320 0.003 0.000 0.217 6 A C 2.739 180.303 177.584 -0.034 0.000 1.181 6 A CA 1.993 54.016 52.037 -0.022 0.000 0.623 6 A CB -1.537 17.452 19.000 -0.018 0.000 0.818 6 A HN 1.335 nan 8.150 nan 0.000 0.443 7 A N -0.227 122.577 122.820 -0.027 0.000 1.930 7 A HA -0.131 4.191 4.320 0.003 0.000 0.217 7 A C 1.885 179.447 177.584 -0.037 0.000 1.175 7 A CA 1.493 53.511 52.037 -0.031 0.000 0.627 7 A CB -0.503 18.484 19.000 -0.023 0.000 0.815 7 A HN 0.637 nan 8.150 nan 0.000 0.443 8 E N -0.202 119.982 120.200 -0.028 0.000 2.118 8 E HA -0.172 4.180 4.350 0.003 0.000 0.195 8 E C 1.831 178.403 176.600 -0.046 0.000 0.992 8 E CA 1.330 57.715 56.400 -0.025 0.000 0.804 8 E CB -0.308 29.388 29.700 -0.006 0.000 0.741 8 E HN 0.720 nan 8.360 nan 0.000 0.458 9 I N 0.951 121.480 120.570 -0.068 0.000 2.286 9 I HA -0.185 3.987 4.170 0.003 0.000 0.245 9 I C 2.524 178.534 176.117 -0.178 0.000 1.104 9 I CA 0.752 61.960 61.300 -0.153 0.000 1.397 9 I CB -0.261 37.628 38.000 -0.184 0.000 1.072 9 I HN 0.050 nan 8.210 nan 0.000 0.417 10 A N 0.720 123.466 122.820 -0.123 0.000 2.015 10 A HA -0.037 4.285 4.320 0.003 0.000 0.219 10 A C 2.385 179.914 177.584 -0.092 0.000 1.163 10 A CA 1.616 53.587 52.037 -0.109 0.000 0.646 10 A CB -0.546 18.408 19.000 -0.077 0.000 0.806 10 A HN 0.429 nan 8.150 nan 0.000 0.448 11 A N -0.727 122.048 122.820 -0.076 0.000 2.169 11 A HA 0.394 4.716 4.320 0.003 0.000 0.212 11 A C 0.911 178.458 177.584 -0.060 0.000 1.153 11 A CA -0.221 51.781 52.037 -0.058 0.000 0.756 11 A CB -0.354 18.621 19.000 -0.042 0.000 0.813 11 A HN 0.432 nan 8.150 nan 0.000 0.471 12 L N 1.125 122.301 121.223 -0.079 0.000 2.485 12 L HA 0.138 4.480 4.340 0.003 0.000 0.275 12 L C -2.118 174.711 176.870 -0.068 0.000 1.207 12 L CA -1.595 53.205 54.840 -0.067 0.000 0.855 12 L CB 0.123 42.131 42.059 -0.084 0.000 1.114 12 L HN 0.098 nan 8.230 nan 0.000 0.485 13 P HA 0.147 nan 4.420 nan 0.000 0.268 13 P C -0.965 176.296 177.300 -0.064 0.000 1.208 13 P CA -0.221 62.849 63.100 -0.051 0.000 0.777 13 P CB 0.561 32.238 31.700 -0.038 0.000 0.875 14 R N 1.530 121.987 120.500 -0.071 0.000 2.494 14 R HA 0.479 4.821 4.340 0.003 0.000 0.305 14 R C -0.520 175.725 176.300 -0.091 0.000 0.959 14 R CA -0.498 55.550 56.100 -0.088 0.000 0.864 14 R CB 1.302 31.549 30.300 -0.089 0.000 1.159 14 R HN 0.427 nan 8.270 nan 0.000 0.446 15 Q N 2.483 122.212 119.800 -0.119 0.000 2.304 15 Q HA 0.354 4.696 4.340 0.003 0.000 0.270 15 Q C -1.121 174.754 176.000 -0.208 0.000 1.035 15 Q CA -0.737 54.986 55.803 -0.134 0.000 0.781 15 Q CB 1.518 30.188 28.738 -0.114 0.000 1.261 15 Q HN 0.406 nan 8.270 nan 0.000 0.444 16 K N 1.917 122.207 120.400 -0.184 0.000 2.205 16 K HA 0.515 4.837 4.320 0.003 0.000 0.279 16 K C -1.026 175.420 176.600 -0.257 0.000 1.027 16 K CA -0.462 55.689 56.287 -0.226 0.000 0.932 16 K CB 1.694 34.112 32.500 -0.136 0.000 1.032 16 K HN 0.318 nan 8.250 nan 0.000 0.466 17 V N 2.922 122.605 119.914 -0.385 0.000 2.588 17 V HA 0.162 4.284 4.120 0.003 0.000 0.304 17 V C -0.541 175.456 176.094 -0.161 0.000 1.042 17 V CA -0.952 61.148 62.300 -0.332 0.000 0.877 17 V CB 1.840 33.306 31.823 -0.595 0.000 0.996 17 V HN 0.737 nan 8.190 nan 0.000 0.425 18 E N 4.135 124.301 120.200 -0.056 0.000 2.289 18 E HA 0.444 4.796 4.350 0.003 0.000 0.278 18 E C -0.820 175.836 176.600 0.094 0.000 1.032 18 E CA -0.318 56.101 56.400 0.031 0.000 0.854 18 E CB 1.372 31.095 29.700 0.038 0.000 1.046 18 E HN 0.446 nan 8.360 nan 0.000 0.409 19 L N 2.631 123.941 121.223 0.145 0.000 2.439 19 L HA 0.391 4.733 4.340 0.003 0.000 0.261 19 L C 0.049 177.035 176.870 0.193 0.000 1.153 19 L CA -0.699 54.262 54.840 0.202 0.000 0.808 19 L CB 0.860 43.030 42.059 0.185 0.000 1.126 19 L HN 0.358 nan 8.230 nan 0.000 0.460 20 V N -2.530 117.524 119.914 0.234 0.000 2.962 20 V HA 0.525 4.647 4.120 0.003 0.000 0.313 20 V C -0.928 175.302 176.094 0.226 0.000 1.099 20 V CA -1.061 61.363 62.300 0.206 0.000 0.971 20 V CB 1.968 33.919 31.823 0.215 0.000 1.028 20 V HN 0.548 nan 8.190 nan 0.000 0.430 21 D N 3.260 123.788 120.400 0.213 0.000 2.372 21 D HA 0.408 5.050 4.640 0.003 0.000 0.243 21 D C -2.494 173.966 176.300 0.266 0.000 1.121 21 D CA -1.150 52.979 54.000 0.215 0.000 0.898 21 D CB 1.078 41.982 40.800 0.173 0.000 1.202 21 D HN 0.491 nan 8.370 nan 0.000 0.428 22 P HA 0.064 nan 4.420 nan 0.000 0.270 22 P C -1.782 175.532 177.300 0.024 0.000 1.223 22 P CA -0.836 62.326 63.100 0.103 0.000 0.785 22 P CB 0.175 31.869 31.700 -0.010 0.000 0.923 23 P HA 0.021 nan 4.420 nan 0.000 0.245 23 P C -0.266 176.917 177.300 -0.195 0.000 1.212 23 P CA 0.454 63.388 63.100 -0.277 0.000 0.774 23 P CB 0.059 31.487 31.700 -0.453 0.000 0.999 24 F N 0.031 120.078 119.950 0.162 0.000 2.403 24 F HA 0.265 4.794 4.527 0.003 0.000 0.320 24 F C 1.120 176.991 175.800 0.118 0.000 1.176 24 F CA -0.534 57.542 58.000 0.127 0.000 1.206 24 F CB 0.406 39.468 39.000 0.103 0.000 1.235 24 F HN -0.357 nan 8.300 nan 0.000 0.565 25 V N 0.303 120.375 119.914 0.263 0.000 2.735 25 V HA 0.220 4.342 4.120 0.003 0.000 0.310 25 V C -0.050 176.157 176.094 0.188 0.000 1.061 25 V CA -1.111 61.281 62.300 0.154 0.000 0.913 25 V CB 1.582 33.435 31.823 0.050 0.000 1.005 25 V HN 0.819 nan 8.190 nan 0.000 0.428 26 H N 2.565 121.772 119.070 0.228 0.000 2.822 26 H HA 0.485 5.042 4.556 0.003 0.000 0.373 26 H C 0.226 175.738 175.328 0.307 0.000 1.223 26 H CA -0.021 56.167 56.048 0.234 0.000 1.436 26 H CB 0.939 30.844 29.762 0.238 0.000 1.439 26 H HN 0.798 nan 8.280 nan 0.000 0.618 27 A N 3.178 126.252 122.820 0.423 0.000 2.548 27 A HA 0.155 4.477 4.320 0.003 0.000 0.247 27 A C 0.112 177.947 177.584 0.418 0.000 1.067 27 A CA 0.358 52.565 52.037 0.283 0.000 0.757 27 A CB -0.554 18.553 19.000 0.178 0.000 0.996 27 A HN 1.012 nan 8.150 nan 0.000 0.504 28 H N -0.083 119.077 119.070 0.149 0.000 2.981 28 H HA 0.689 5.248 4.556 0.004 0.000 0.327 28 H C -1.289 174.106 175.328 0.113 0.000 1.342 28 H CA -0.234 55.909 56.048 0.158 0.000 1.123 28 H CB 0.929 30.758 29.762 0.111 0.000 1.851 28 H HN 0.572 nan 8.280 nan 0.000 0.531 29 S N -0.333 115.499 115.700 0.219 0.000 2.501 29 S HA 0.181 4.653 4.470 0.003 0.000 0.301 29 S C 0.755 175.509 174.600 0.257 0.000 1.096 29 S CA -0.497 57.761 58.200 0.096 0.000 1.063 29 S CB 1.866 65.100 63.200 0.056 0.000 1.042 29 S HN 0.684 nan 8.310 nan 0.000 0.494 30 Q N 1.746 121.592 119.800 0.076 0.000 2.083 30 Q HA 0.052 4.394 4.340 0.003 0.000 0.198 30 Q C 0.101 176.216 176.000 0.192 0.000 0.969 30 Q CA 1.016 56.874 55.803 0.093 0.000 0.838 30 Q CB 0.037 28.645 28.738 -0.216 0.000 0.900 30 Q HN 0.538 nan 8.270 nan 0.000 0.436 31 V N 1.492 121.423 119.914 0.029 0.000 2.465 31 V HA 0.318 4.440 4.120 0.003 0.000 0.279 31 V C 0.022 175.983 176.094 -0.221 0.000 1.045 31 V CA -0.703 61.568 62.300 -0.048 0.000 0.938 31 V CB 1.048 32.832 31.823 -0.065 0.000 0.986 31 V HN 0.272 nan 8.190 nan 0.000 0.467 32 A N 4.667 127.194 122.820 -0.487 0.000 2.555 32 A HA 0.190 4.512 4.320 0.003 0.000 0.233 32 A C 0.329 177.733 177.584 -0.300 0.000 1.060 32 A CA 0.088 51.692 52.037 -0.721 0.000 0.759 32 A CB -0.032 18.650 19.000 -0.530 0.000 0.995 32 A HN 0.872 nan 8.150 nan 0.000 0.506 33 E N 1.130 121.196 120.200 -0.223 0.000 2.102 33 E HA 0.488 4.840 4.350 0.003 0.000 0.263 33 E C 0.563 177.113 176.600 -0.083 0.000 0.894 33 E CA 0.341 56.675 56.400 -0.110 0.000 0.746 33 E CB 1.035 30.695 29.700 -0.065 0.000 1.129 33 E HN 1.384 nan 8.360 nan 0.000 0.416 34 G N 2.356 111.114 108.800 -0.070 0.000 2.681 34 G HA2 -0.170 3.792 3.960 0.003 0.000 0.220 34 G HA3 -0.170 3.792 3.960 0.003 0.000 0.220 34 G C 0.287 175.158 174.900 -0.047 0.000 1.353 34 G CA -0.717 44.354 45.100 -0.048 0.000 0.872 34 G HN 0.682 nan 8.290 nan 0.000 0.557 35 G N -0.299 108.485 108.800 -0.027 0.000 2.525 35 G HA2 0.702 4.664 3.960 0.003 0.000 0.287 35 G HA3 0.702 4.664 3.960 0.003 0.000 0.287 35 G C -2.309 172.591 174.900 -0.000 0.000 1.350 35 G CA -0.375 44.716 45.100 -0.014 0.000 1.039 35 G HN 0.705 nan 8.290 nan 0.000 0.513 36 P HA 0.161 nan 4.420 nan 0.000 0.265 36 P C -0.542 176.797 177.300 0.065 0.000 1.187 36 P CA 0.626 63.761 63.100 0.059 0.000 0.766 36 P CB 0.476 32.235 31.700 0.098 0.000 0.820 37 K N 0.888 121.335 120.400 0.079 0.000 2.482 37 K HA 0.550 4.872 4.320 0.003 0.000 0.257 37 K C -1.281 175.364 176.600 0.074 0.000 0.969 37 K CA -1.072 55.243 56.287 0.046 0.000 0.842 37 K CB 2.014 34.519 32.500 0.009 0.000 1.359 37 K HN -0.022 nan 8.250 nan 0.000 0.441 38 V N 2.626 122.540 119.914 -0.001 0.000 2.304 38 V HA 0.152 4.274 4.120 0.003 0.000 0.269 38 V C -0.479 175.559 176.094 -0.092 0.000 1.036 38 V CA -0.766 61.517 62.300 -0.029 0.000 0.840 38 V CB 1.062 32.816 31.823 -0.115 0.000 1.036 38 V HN 0.434 nan 8.190 nan 0.000 0.466 39 V N 5.414 125.261 119.914 -0.113 0.000 2.432 39 V HA 0.280 4.402 4.120 0.003 0.000 0.271 39 V C 0.339 176.216 176.094 -0.362 0.000 1.046 39 V CA -0.490 61.659 62.300 -0.252 0.000 0.945 39 V CB 0.875 32.574 31.823 -0.208 0.000 0.992 39 V HN 0.862 nan 8.190 nan 0.000 0.471 40 E N 4.537 124.469 120.200 -0.447 0.000 2.175 40 E HA 0.646 4.998 4.350 0.003 0.000 0.278 40 E C -1.286 174.990 176.600 -0.540 0.000 0.969 40 E CA -0.239 55.951 56.400 -0.350 0.000 0.796 40 E CB 1.634 31.214 29.700 -0.200 0.000 1.104 40 E HN 0.553 nan 8.360 nan 0.000 0.395 41 F N 0.385 120.291 119.950 -0.073 0.000 2.588 41 F HA 0.475 5.004 4.527 0.003 0.000 0.314 41 F C 0.121 175.904 175.800 -0.028 0.000 1.069 41 F CA -0.754 57.209 58.000 -0.061 0.000 0.931 41 F CB 2.522 41.483 39.000 -0.064 0.000 1.260 41 F HN 0.179 nan 8.300 nan 0.000 0.465 42 T N 3.174 117.847 114.554 0.198 0.000 2.886 42 T HA 0.671 5.023 4.350 0.003 0.000 0.292 42 T C -0.776 173.997 174.700 0.122 0.000 1.012 42 T CA -0.670 61.504 62.100 0.124 0.000 0.982 42 T CB 1.377 70.292 68.868 0.078 0.000 1.018 42 T HN 0.414 nan 8.240 nan 0.000 0.451 43 M N 2.739 122.405 119.600 0.110 0.000 2.324 43 M HA 0.484 4.966 4.480 0.003 0.000 0.288 43 M C -1.240 175.135 176.300 0.124 0.000 1.097 43 M CA -0.939 54.433 55.300 0.120 0.000 0.928 43 M CB 2.565 35.240 32.600 0.126 0.000 1.648 43 M HN 0.250 nan 8.290 nan 0.000 0.460 44 V N 4.061 124.039 119.914 0.107 0.000 2.427 44 V HA 0.483 4.605 4.120 0.003 0.000 0.286 44 V C -0.070 176.061 176.094 0.062 0.000 1.034 44 V CA -0.633 61.714 62.300 0.078 0.000 0.893 44 V CB 1.838 33.696 31.823 0.058 0.000 0.982 44 V HN 0.696 nan 8.190 nan 0.000 0.452 45 I N 4.315 124.892 120.570 0.012 0.000 2.395 45 I HA 0.321 4.493 4.170 0.003 0.000 0.289 45 I C 0.251 176.307 176.117 -0.101 0.000 1.023 45 I CA 0.082 61.313 61.300 -0.114 0.000 1.350 45 I CB 0.742 38.577 38.000 -0.275 0.000 1.409 45 I HN 0.650 nan 8.210 nan 0.000 0.507 46 E N 6.093 126.222 120.200 -0.118 0.000 2.216 46 E HA 0.335 4.687 4.350 0.003 0.000 0.260 46 E C -1.208 175.337 176.600 -0.092 0.000 0.880 46 E CA -0.664 55.695 56.400 -0.069 0.000 0.765 46 E CB 1.727 31.411 29.700 -0.027 0.000 1.174 46 E HN 0.498 nan 8.360 nan 0.000 0.417 47 E N 3.547 123.716 120.200 -0.050 0.000 2.200 47 E HA 0.257 4.609 4.350 0.003 0.000 0.283 47 E C -0.586 176.015 176.600 0.002 0.000 1.015 47 E CA -0.328 56.055 56.400 -0.027 0.000 0.819 47 E CB 0.891 30.610 29.700 0.031 0.000 1.081 47 E HN 0.365 nan 8.360 nan 0.000 0.397 48 K N 1.465 121.859 120.400 -0.011 0.000 2.587 48 K HA 0.370 4.692 4.320 0.003 0.000 0.276 48 K C -1.134 175.411 176.600 -0.093 0.000 0.956 48 K CA -1.094 55.177 56.287 -0.027 0.000 0.857 48 K CB 1.346 33.826 32.500 -0.032 0.000 1.431 48 K HN 0.053 nan 8.250 nan 0.000 0.420 49 K N 2.527 122.832 120.400 -0.158 0.000 2.322 49 K HA 0.345 4.667 4.320 0.003 0.000 0.283 49 K C 0.034 176.522 176.600 -0.186 0.000 1.042 49 K CA -0.404 55.718 56.287 -0.275 0.000 0.958 49 K CB 0.376 32.680 32.500 -0.326 0.000 0.984 49 K HN 0.617 nan 8.250 nan 0.000 0.473 50 I N -1.389 119.056 120.570 -0.208 0.000 2.785 50 I HA 0.442 4.614 4.170 0.003 0.000 0.302 50 I C -0.567 175.419 176.117 -0.217 0.000 1.069 50 I CA -1.417 59.779 61.300 -0.173 0.000 1.045 50 I CB 1.888 39.803 38.000 -0.143 0.000 1.236 50 I HN 0.065 nan 8.210 nan 0.000 0.429 51 V N 5.102 124.912 119.914 -0.174 0.000 2.407 51 V HA 0.277 4.399 4.120 0.003 0.000 0.278 51 V C 0.974 176.948 176.094 -0.201 0.000 1.037 51 V CA -0.362 61.827 62.300 -0.184 0.000 0.900 51 V CB 1.342 33.093 31.823 -0.120 0.000 0.983 51 V HN 0.820 nan 8.190 nan 0.000 0.459 52 I N 0.257 120.656 120.570 -0.285 0.000 4.018 52 I HA 0.430 4.602 4.170 0.003 0.000 0.337 52 I C 0.138 176.155 176.117 -0.167 0.000 1.327 52 I CA -0.073 61.062 61.300 -0.275 0.000 1.100 52 I CB 0.452 38.141 38.000 -0.519 0.000 1.025 52 I HN 0.671 nan 8.210 nan 0.000 0.396 53 D N -0.206 120.118 120.400 -0.127 0.000 2.752 53 D HA 0.114 4.756 4.640 0.003 0.000 0.313 53 D C -0.165 176.118 176.300 -0.029 0.000 1.225 53 D CA -0.283 53.696 54.000 -0.035 0.000 0.976 53 D CB 0.364 41.196 40.800 0.052 0.000 1.443 53 D HN 0.031 nan 8.370 nan 0.000 0.515 54 D N -1.173 119.225 120.400 -0.004 0.000 2.349 54 D HA 0.182 4.824 4.640 0.003 0.000 0.224 54 D C 0.975 177.280 176.300 0.007 0.000 1.029 54 D CA 0.321 54.319 54.000 -0.002 0.000 0.879 54 D CB -0.237 40.565 40.800 0.003 0.000 0.906 54 D HN 0.446 nan 8.370 nan 0.000 0.528 55 A N -0.194 122.637 122.820 0.018 0.000 2.465 55 A HA 0.614 4.936 4.320 0.003 0.000 0.255 55 A C 1.750 179.346 177.584 0.019 0.000 1.274 55 A CA 0.027 52.086 52.037 0.036 0.000 0.920 55 A CB -0.484 18.569 19.000 0.089 0.000 1.033 55 A HN 0.444 nan 8.150 nan 0.000 0.516 56 G N -0.202 108.588 108.800 -0.018 0.000 2.179 56 G HA2 -0.249 3.713 3.960 0.003 0.000 0.257 56 G HA3 -0.249 3.713 3.960 0.003 0.000 0.257 56 G C 0.346 175.206 174.900 -0.068 0.000 1.010 56 G CA 0.518 45.594 45.100 -0.041 0.000 0.736 56 G HN 0.607 nan 8.290 nan 0.000 0.513 57 T N 1.156 115.648 114.554 -0.103 0.000 2.902 57 T HA 0.392 4.744 4.350 0.003 0.000 0.301 57 T C 0.466 175.010 174.700 -0.260 0.000 1.012 57 T CA 0.466 62.450 62.100 -0.193 0.000 1.151 57 T CB 1.111 69.739 68.868 -0.400 0.000 0.946 57 T HN 0.464 nan 8.240 nan 0.000 0.542 58 E N 1.482 121.553 120.200 -0.213 0.000 2.202 58 E HA 0.624 4.976 4.350 0.003 0.000 0.272 58 E C -0.941 175.497 176.600 -0.269 0.000 0.951 58 E CA -0.866 55.395 56.400 -0.232 0.000 0.813 58 E CB 1.888 31.491 29.700 -0.160 0.000 1.151 58 E HN 0.241 nan 8.360 nan 0.000 0.398 59 V N 2.244 121.958 119.914 -0.333 0.000 2.760 59 V HA 0.109 4.231 4.120 0.003 0.000 0.309 59 V C -0.721 175.229 176.094 -0.240 0.000 1.077 59 V CA -0.825 61.288 62.300 -0.313 0.000 0.910 59 V CB 1.945 33.377 31.823 -0.652 0.000 1.008 59 V HN 0.702 nan 8.190 nan 0.000 0.424 60 H N 3.621 122.637 119.070 -0.089 0.000 3.109 60 H HA 0.446 5.004 4.556 0.003 0.000 0.266 60 H C 0.457 175.716 175.328 -0.116 0.000 1.334 60 H CA 0.212 56.218 56.048 -0.069 0.000 1.456 60 H CB 1.075 30.827 29.762 -0.018 0.000 1.587 60 H HN 0.807 nan 8.280 nan 0.000 0.500 61 A N 4.123 126.908 122.820 -0.058 0.000 2.351 61 A HA 0.376 4.698 4.320 0.003 0.000 0.257 61 A C 0.417 177.943 177.584 -0.096 0.000 1.087 61 A CA -0.299 51.707 52.037 -0.051 0.000 0.798 61 A CB 0.428 19.410 19.000 -0.031 0.000 1.033 61 A HN 0.726 nan 8.150 nan 0.000 0.488 62 M N 2.222 121.731 119.600 -0.152 0.000 2.018 62 M HA 0.451 4.933 4.480 0.003 0.000 0.311 62 M C -0.237 175.901 176.300 -0.270 0.000 0.928 62 M CA 0.048 55.194 55.300 -0.257 0.000 0.911 62 M CB 1.592 33.997 32.600 -0.325 0.000 1.447 62 M HN 0.741 nan 8.290 nan 0.000 0.407 63 A N 3.203 125.882 122.820 -0.236 0.000 2.291 63 A HA 0.760 5.082 4.320 0.003 0.000 0.311 63 A C -0.914 176.600 177.584 -0.117 0.000 1.224 63 A CA -0.517 51.437 52.037 -0.139 0.000 0.821 63 A CB 0.426 19.407 19.000 -0.031 0.000 1.172 63 A HN 0.660 nan 8.150 nan 0.000 0.494 64 F N 2.276 122.230 119.950 0.007 0.000 2.543 64 F HA 0.139 4.668 4.527 0.003 0.000 0.375 64 F C 1.440 177.273 175.800 0.055 0.000 1.075 64 F CA 1.231 59.255 58.000 0.040 0.000 1.225 64 F CB 0.193 39.282 39.000 0.149 0.000 1.099 64 F HN 0.840 nan 8.300 nan 0.000 0.561 65 N N 2.045 120.882 118.700 0.227 0.000 2.753 65 N HA -0.223 4.519 4.740 0.003 0.000 0.251 65 N C 0.982 176.559 175.510 0.111 0.000 1.097 65 N CA 1.365 54.509 53.050 0.156 0.000 0.786 65 N CB -1.095 37.496 38.487 0.173 0.000 1.137 65 N HN 1.116 nan 8.380 nan 0.000 0.566 66 G N -2.706 106.141 108.800 0.078 0.000 2.179 66 G HA2 -0.300 3.662 3.960 0.003 0.000 0.260 66 G HA3 -0.300 3.662 3.960 0.003 0.000 0.260 66 G C 0.156 175.089 174.900 0.055 0.000 0.977 66 G CA 1.444 46.572 45.100 0.048 0.000 0.641 66 G HN 1.394 nan 8.290 nan 0.000 0.533 67 T N -2.664 111.943 114.554 0.088 0.000 2.924 67 T HA 0.732 5.084 4.350 0.003 0.000 0.291 67 T C -0.684 174.068 174.700 0.087 0.000 1.045 67 T CA -0.475 61.675 62.100 0.082 0.000 1.015 67 T CB 3.015 71.943 68.868 0.099 0.000 1.103 67 T HN 0.853 nan 8.240 nan 0.000 0.496 68 V N 3.698 123.647 119.914 0.060 0.000 2.376 68 V HA 0.479 4.601 4.120 0.003 0.000 0.287 68 V C -2.109 173.981 176.094 -0.007 0.000 1.015 68 V CA -1.825 60.502 62.300 0.046 0.000 0.834 68 V CB 1.402 33.274 31.823 0.081 0.000 1.001 68 V HN 0.851 nan 8.190 nan 0.000 0.428 69 P HA 0.223 nan 4.420 nan 0.000 0.275 69 P C 0.361 177.728 177.300 0.112 0.000 1.266 69 P CA 0.035 63.134 63.100 -0.002 0.000 0.793 69 P CB 1.009 32.661 31.700 -0.080 0.000 1.074 70 G N 0.572 109.478 108.800 0.176 0.000 2.636 70 G HA2 0.287 4.249 3.960 0.003 0.000 0.246 70 G HA3 0.287 4.249 3.960 0.003 0.000 0.246 70 G C -2.248 172.831 174.900 0.300 0.000 1.216 70 G CA -0.956 44.325 45.100 0.301 0.000 0.854 70 G HN 0.434 nan 8.290 nan 0.000 0.572 71 P HA 0.110 nan 4.420 nan 0.000 0.272 71 P C -0.427 176.990 177.300 0.195 0.000 1.223 71 P CA -0.538 62.718 63.100 0.260 0.000 0.784 71 P CB 1.219 33.040 31.700 0.201 0.000 0.923 72 L N 2.960 124.241 121.223 0.097 0.000 2.319 72 L HA 0.278 4.620 4.340 0.003 0.000 0.280 72 L C 0.189 177.031 176.870 -0.047 0.000 1.099 72 L CA 0.195 54.953 54.840 -0.137 0.000 0.828 72 L CB -0.174 41.715 42.059 -0.284 0.000 1.150 72 L HN 0.311 nan 8.230 nan 0.000 0.442 73 M N 5.094 124.622 119.600 -0.119 0.000 2.238 73 M HA 0.475 4.957 4.480 0.003 0.000 0.350 73 M C -1.042 175.242 176.300 -0.026 0.000 1.138 73 M CA -0.656 54.498 55.300 -0.244 0.000 1.040 73 M CB 1.785 33.918 32.600 -0.777 0.000 1.639 73 M HN 0.285 nan 8.290 nan 0.000 0.451 74 V N 4.520 124.593 119.914 0.265 0.000 2.448 74 V HA 0.743 4.865 4.120 0.003 0.000 0.295 74 V C -0.236 175.979 176.094 0.201 0.000 1.025 74 V CA -0.687 61.633 62.300 0.033 0.000 0.859 74 V CB 1.614 33.197 31.823 -0.400 0.000 0.988 74 V HN 0.765 nan 8.190 nan 0.000 0.431 75 V N 1.850 121.784 119.914 0.033 0.000 3.103 75 V HA 0.739 4.861 4.120 0.003 0.000 0.311 75 V C -1.087 174.907 176.094 -0.166 0.000 1.322 75 V CA -0.899 61.425 62.300 0.040 0.000 1.063 75 V CB 2.247 34.103 31.823 0.056 0.000 1.090 75 V HN 0.822 nan 8.190 nan 0.000 0.462 76 H N -0.428 118.674 119.070 0.053 0.000 2.710 76 H HA 0.572 5.130 4.556 0.003 0.000 0.361 76 H C -0.262 175.077 175.328 0.019 0.000 1.175 76 H CA -0.308 55.769 56.048 0.049 0.000 1.206 76 H CB 1.382 31.168 29.762 0.041 0.000 1.750 76 H HN 0.905 nan 8.280 nan 0.000 0.553 77 Q N 1.205 121.094 119.800 0.148 0.000 2.286 77 Q HA -0.091 4.251 4.340 0.003 0.000 0.290 77 Q C -0.390 175.622 176.000 0.019 0.000 1.049 77 Q CA 0.606 56.452 55.803 0.072 0.000 0.923 77 Q CB 0.169 28.962 28.738 0.091 0.000 1.183 77 Q HN 0.732 nan 8.270 nan 0.000 0.383 78 D N 1.566 121.924 120.400 -0.069 0.000 2.911 78 D HA -0.167 4.475 4.640 0.003 0.000 0.199 78 D C -0.811 175.359 176.300 -0.217 0.000 1.041 78 D CA 1.118 55.024 54.000 -0.156 0.000 1.013 78 D CB -0.596 40.159 40.800 -0.075 0.000 1.093 78 D HN 0.594 nan 8.370 nan 0.000 0.431 79 D N -0.914 119.401 120.400 -0.140 0.000 2.398 79 D HA 0.321 4.963 4.640 0.003 0.000 0.247 79 D C 0.293 176.417 176.300 -0.293 0.000 1.227 79 D CA 0.156 54.110 54.000 -0.077 0.000 0.980 79 D CB 0.335 41.137 40.800 0.003 0.000 1.106 79 D HN -0.004 nan 8.370 nan 0.000 0.493 80 Y N -0.080 120.118 120.300 -0.170 0.000 2.409 80 Y HA 0.422 4.974 4.550 0.003 0.000 0.339 80 Y C 0.055 175.730 175.900 -0.374 0.000 1.033 80 Y CA -0.825 57.102 58.100 -0.288 0.000 1.094 80 Y CB 1.386 39.721 38.460 -0.208 0.000 1.210 80 Y HN 0.094 nan 8.280 nan 0.000 0.456 81 L N 3.267 124.149 121.223 -0.569 0.000 2.287 81 L HA 0.493 4.835 4.340 0.003 0.000 0.287 81 L C -0.661 175.967 176.870 -0.403 0.000 1.022 81 L CA -0.419 54.105 54.840 -0.527 0.000 0.814 81 L CB 1.006 42.503 42.059 -0.936 0.000 1.217 81 L HN 0.737 nan 8.230 nan 0.000 0.420 82 E N 5.877 125.991 120.200 -0.144 0.000 2.149 82 E HA 0.271 4.623 4.350 0.003 0.000 0.255 82 E C -1.502 175.113 176.600 0.025 0.000 0.888 82 E CA -0.519 55.840 56.400 -0.069 0.000 0.742 82 E CB 1.235 30.892 29.700 -0.071 0.000 1.164 82 E HN 0.566 nan 8.360 nan 0.000 0.422 83 L N 4.294 125.558 121.223 0.069 0.000 2.275 83 L HA 0.416 4.758 4.340 0.003 0.000 0.288 83 L C -0.671 176.266 176.870 0.112 0.000 1.046 83 L CA -0.177 54.746 54.840 0.138 0.000 0.805 83 L CB 1.599 43.784 42.059 0.210 0.000 1.193 83 L HN 0.526 nan 8.230 nan 0.000 0.426 84 T N 6.061 120.675 114.554 0.100 0.000 2.733 84 T HA 0.366 4.718 4.350 0.003 0.000 0.294 84 T C -0.373 174.385 174.700 0.097 0.000 0.956 84 T CA -0.238 61.911 62.100 0.081 0.000 0.987 84 T CB 0.985 69.889 68.868 0.060 0.000 0.920 84 T HN 0.336 nan 8.240 nan 0.000 0.470 85 L N 5.897 127.182 121.223 0.103 0.000 2.313 85 L HA 0.670 5.012 4.340 0.003 0.000 0.283 85 L C -1.107 175.826 176.870 0.105 0.000 1.013 85 L CA -0.506 54.406 54.840 0.120 0.000 0.816 85 L CB 0.816 42.963 42.059 0.147 0.000 1.236 85 L HN 0.589 nan 8.230 nan 0.000 0.419 86 I N 4.562 125.192 120.570 0.100 0.000 2.433 86 I HA 0.401 4.573 4.170 0.003 0.000 0.292 86 I C -0.517 175.647 176.117 0.077 0.000 1.001 86 I CA -0.549 60.800 61.300 0.080 0.000 1.119 86 I CB 1.741 39.781 38.000 0.067 0.000 1.289 86 I HN 0.553 nan 8.210 nan 0.000 0.438 87 N N 8.070 126.818 118.700 0.081 0.000 2.626 87 N HA 0.424 5.166 4.740 0.003 0.000 0.242 87 N C -2.765 172.790 175.510 0.075 0.000 1.005 87 N CA -2.210 50.895 53.050 0.092 0.000 0.905 87 N CB 1.208 39.779 38.487 0.141 0.000 1.128 87 N HN 0.122 nan 8.380 nan 0.000 0.512 88 P HA -0.006 nan 4.420 nan 0.000 0.267 88 P C 0.509 177.840 177.300 0.052 0.000 1.201 88 P CA 0.164 63.293 63.100 0.049 0.000 0.775 88 P CB 0.504 32.227 31.700 0.040 0.000 0.854 89 E N 0.368 120.594 120.200 0.043 0.000 2.409 89 E HA -0.147 4.205 4.350 0.003 0.000 0.198 89 E C 0.788 177.411 176.600 0.039 0.000 1.024 89 E CA 1.291 57.715 56.400 0.040 0.000 0.861 89 E CB -0.847 28.872 29.700 0.032 0.000 0.788 89 E HN 0.463 nan 8.360 nan 0.000 0.521 90 T N -1.637 112.941 114.554 0.039 0.000 3.085 90 T HA 0.011 4.363 4.350 0.003 0.000 0.263 90 T C 0.789 175.517 174.700 0.047 0.000 1.127 90 T CA -0.103 62.020 62.100 0.039 0.000 1.103 90 T CB -0.175 68.713 68.868 0.034 0.000 0.921 90 T HN -0.030 nan 8.240 nan 0.000 0.510 91 N N 1.992 120.727 118.700 0.059 0.000 2.408 91 N HA 0.288 5.030 4.740 0.003 0.000 0.260 91 N C 1.376 176.927 175.510 0.069 0.000 1.242 91 N CA 0.500 53.597 53.050 0.079 0.000 0.959 91 N CB 1.361 39.924 38.487 0.125 0.000 1.201 91 N HN 0.459 nan 8.380 nan 0.000 0.511 92 T N -3.079 111.515 114.554 0.068 0.000 2.959 92 T HA 0.350 4.702 4.350 0.003 0.000 0.254 92 T C 0.580 175.292 174.700 0.021 0.000 1.003 92 T CA 0.013 62.138 62.100 0.043 0.000 0.950 92 T CB -0.024 68.868 68.868 0.040 0.000 1.090 92 T HN 0.209 nan 8.240 nan 0.000 0.503 93 L N 1.735 122.953 121.223 -0.010 0.000 2.330 93 L HA 0.628 4.970 4.340 0.003 0.000 0.271 93 L C 0.216 176.919 176.870 -0.277 0.000 1.013 93 L CA -1.396 53.369 54.840 -0.125 0.000 0.816 93 L CB 1.841 43.785 42.059 -0.191 0.000 1.287 93 L HN 0.146 nan 8.230 nan 0.000 0.435 94 M N 2.060 121.533 119.600 -0.213 0.000 2.242 94 M HA 0.289 4.771 4.480 0.003 0.000 0.344 94 M C -1.008 175.069 176.300 -0.371 0.000 1.140 94 M CA 0.449 55.642 55.300 -0.178 0.000 1.160 94 M CB 0.282 32.834 32.600 -0.080 0.000 1.491 94 M HN 0.552 nan 8.290 nan 0.000 0.459 95 H N 2.581 121.669 119.070 0.030 0.000 2.949 95 H HA 0.609 5.167 4.556 0.003 0.000 0.356 95 H C -0.918 174.417 175.328 0.012 0.000 1.212 95 H CA -0.644 55.404 56.048 0.000 0.000 1.136 95 H CB 1.932 31.696 29.762 0.005 0.000 1.869 95 H HN 0.811 nan 8.280 nan 0.000 0.556 96 N N 0.283 119.087 118.700 0.174 0.000 3.449 96 N HA 0.363 5.105 4.740 0.003 0.000 0.312 96 N C -1.548 174.083 175.510 0.202 0.000 1.582 96 N CA -0.667 52.471 53.050 0.145 0.000 0.850 96 N CB 1.856 40.386 38.487 0.071 0.000 1.822 96 N HN 0.625 nan 8.380 nan 0.000 0.577 97 I N -0.606 120.027 120.570 0.106 0.000 2.692 97 I HA 0.358 4.530 4.170 0.003 0.000 0.293 97 I C -1.891 174.139 176.117 -0.145 0.000 1.200 97 I CA -0.474 60.818 61.300 -0.014 0.000 1.036 97 I CB 1.940 39.821 38.000 -0.198 0.000 1.258 97 I HN 0.607 nan 8.210 nan 0.000 0.421 98 D N 7.157 127.378 120.400 -0.298 0.000 2.471 98 D HA 0.329 4.971 4.640 0.003 0.000 0.245 98 D C -1.564 174.532 176.300 -0.340 0.000 1.116 98 D CA -0.082 53.748 54.000 -0.284 0.000 0.853 98 D CB 0.859 41.418 40.800 -0.401 0.000 1.123 98 D HN 0.197 nan 8.370 nan 0.000 0.540 99 F N 2.890 122.705 119.950 -0.225 0.000 2.391 99 F HA 0.259 4.788 4.527 0.003 0.000 0.359 99 F C 1.902 177.606 175.800 -0.159 0.000 1.122 99 F CA -0.507 57.343 58.000 -0.250 0.000 1.120 99 F CB 1.154 39.798 39.000 -0.595 0.000 1.142 99 F HN 0.506 nan 8.300 nan 0.000 0.483 100 H N 1.978 121.063 119.070 0.025 0.000 2.521 100 H HA -0.089 4.469 4.556 0.003 0.000 0.286 100 H C 1.867 177.099 175.328 -0.160 0.000 1.034 100 H CA 0.577 56.657 56.048 0.053 0.000 1.278 100 H CB 0.472 30.384 29.762 0.251 0.000 1.386 100 H HN 0.756 nan 8.280 nan 0.000 0.567 101 A N 1.022 123.629 122.820 -0.355 0.000 2.119 101 A HA 0.263 4.585 4.320 0.003 0.000 0.216 101 A C 1.398 178.557 177.584 -0.708 0.000 1.152 101 A CA 0.516 51.871 52.037 -1.137 0.000 0.708 101 A CB -0.014 18.460 19.000 -0.876 0.000 0.805 101 A HN 0.311 nan 8.150 nan 0.000 0.460 102 A N -0.808 121.587 122.820 -0.709 0.000 2.264 102 A HA 0.614 4.936 4.320 0.003 0.000 0.304 102 A C -0.023 177.373 177.584 -0.313 0.000 1.100 102 A CA -0.164 51.440 52.037 -0.721 0.000 0.839 102 A CB 0.421 18.650 19.000 -1.286 0.000 1.121 102 A HN 0.149 nan 8.150 nan 0.000 0.496 103 T N 0.644 115.087 114.554 -0.185 0.000 2.791 103 T HA 0.673 5.025 4.350 0.003 0.000 0.288 103 T C 0.052 174.720 174.700 -0.054 0.000 0.999 103 T CA 0.563 62.608 62.100 -0.091 0.000 0.952 103 T CB 0.861 69.700 68.868 -0.049 0.000 0.938 103 T HN 2.140 nan 8.240 nan 0.000 0.444 104 G N 1.934 110.708 108.800 -0.045 0.000 2.539 104 G HA2 0.430 4.392 3.960 0.003 0.000 0.686 104 G HA3 0.430 4.392 3.960 0.003 0.000 0.686 104 G C 0.109 175.000 174.900 -0.016 0.000 1.258 104 G CA -0.331 44.757 45.100 -0.019 0.000 0.846 104 G HN 1.701 nan 8.290 nan 0.000 0.647 105 A N -0.185 122.635 122.820 -0.001 0.000 2.511 105 A HA 0.099 4.421 4.320 0.003 0.000 0.297 105 A C 1.477 179.062 177.584 0.003 0.000 1.476 105 A CA 1.687 53.728 52.037 0.007 0.000 0.757 105 A CB -1.822 17.189 19.000 0.017 0.000 1.072 105 A HN 2.530 nan 8.150 nan 0.000 0.413 106 L N -3.369 117.853 121.223 -0.002 0.000 3.678 106 L HA -0.281 4.061 4.340 0.003 0.000 0.425 106 L C 1.606 178.468 176.870 -0.012 0.000 1.240 106 L CA 0.794 55.634 54.840 0.001 0.000 0.876 106 L CB -1.998 40.069 42.059 0.014 0.000 1.766 106 L HN 2.357 nan 8.230 nan 0.000 0.917 107 G N -1.596 107.184 108.800 -0.033 0.000 2.155 107 G HA2 0.002 3.964 3.960 0.003 0.000 0.257 107 G HA3 0.002 3.964 3.960 0.003 0.000 0.257 107 G C 1.135 176.014 174.900 -0.035 0.000 0.983 107 G CA 0.761 45.825 45.100 -0.060 0.000 0.676 107 G HN 1.848 nan 8.290 nan 0.000 0.528 108 G N -1.934 106.865 108.800 -0.002 0.000 2.231 108 G HA2 0.127 4.089 3.960 0.003 0.000 0.206 108 G HA3 0.127 4.089 3.960 0.003 0.000 0.206 108 G C 1.922 176.851 174.900 0.049 0.000 0.996 108 G CA 1.048 46.181 45.100 0.055 0.000 0.645 108 G HN 1.820 nan 8.290 nan 0.000 0.498 109 G N 0.879 109.689 108.800 0.016 0.000 2.442 109 G HA2 0.197 4.159 3.960 0.003 0.000 0.219 109 G HA3 0.197 4.159 3.960 0.003 0.000 0.219 109 G C 1.711 176.627 174.900 0.027 0.000 1.141 109 G CA 1.795 46.905 45.100 0.016 0.000 0.763 109 G HN 1.485 nan 8.290 nan 0.000 0.554 110 G N 0.088 108.903 108.800 0.025 0.000 2.598 110 G HA2 0.102 4.064 3.960 0.003 0.000 0.215 110 G HA3 0.102 4.064 3.960 0.003 0.000 0.215 110 G C 1.421 176.340 174.900 0.031 0.000 1.131 110 G CA 0.258 45.373 45.100 0.025 0.000 0.785 110 G HN 0.448 nan 8.290 nan 0.000 0.539 111 L N 0.476 121.724 121.223 0.041 0.000 2.766 111 L HA 0.189 4.531 4.340 0.003 0.000 0.242 111 L C 1.742 178.647 176.870 0.059 0.000 1.136 111 L CA 0.783 55.652 54.840 0.048 0.000 0.933 111 L CB 0.567 42.659 42.059 0.054 0.000 1.241 111 L HN 0.226 nan 8.230 nan 0.000 0.522 112 T N -4.716 109.876 114.554 0.064 0.000 3.200 112 T HA 0.206 4.558 4.350 0.003 0.000 0.284 112 T C 0.361 175.106 174.700 0.074 0.000 1.009 112 T CA -0.417 61.730 62.100 0.079 0.000 0.907 112 T CB -0.079 68.850 68.868 0.102 0.000 1.120 112 T HN 0.090 nan 8.240 nan 0.000 0.534 113 E N 2.704 122.936 120.200 0.054 0.000 2.238 113 E HA 0.298 4.650 4.350 0.003 0.000 0.264 113 E C -0.007 176.622 176.600 0.049 0.000 1.136 113 E CA -0.133 56.293 56.400 0.043 0.000 0.929 113 E CB 0.225 29.938 29.700 0.022 0.000 1.010 113 E HN 0.704 nan 8.360 nan 0.000 0.440 114 I N 0.543 121.152 120.570 0.066 0.000 2.436 114 I HA 0.392 4.564 4.170 0.003 0.000 0.289 114 I C -0.379 175.775 176.117 0.062 0.000 1.010 114 I CA -1.053 60.287 61.300 0.067 0.000 1.098 114 I CB 1.497 39.549 38.000 0.087 0.000 1.266 114 I HN 0.161 nan 8.210 nan 0.000 0.434 115 N N 5.745 124.471 118.700 0.043 0.000 2.408 115 N HA 0.397 5.139 4.740 0.003 0.000 0.260 115 N C -2.639 172.903 175.510 0.053 0.000 1.242 115 N CA -1.232 51.837 53.050 0.033 0.000 0.959 115 N CB 0.347 38.847 38.487 0.021 0.000 1.201 115 N HN 0.448 nan 8.380 nan 0.000 0.511 116 P HA 0.050 nan 4.420 nan 0.000 0.264 116 P C 0.481 177.810 177.300 0.047 0.000 1.193 116 P CA 0.963 64.099 63.100 0.061 0.000 0.763 116 P CB 0.493 32.224 31.700 0.052 0.000 0.810 117 G N 1.601 110.430 108.800 0.049 0.000 2.176 117 G HA2 -0.183 3.779 3.960 0.003 0.000 0.232 117 G HA3 -0.183 3.779 3.960 0.003 0.000 0.232 117 G C -0.079 174.845 174.900 0.040 0.000 0.986 117 G CA -0.339 44.785 45.100 0.040 0.000 0.643 117 G HN 0.537 nan 8.290 nan 0.000 0.522 118 E N -0.067 120.162 120.200 0.049 0.000 2.299 118 E HA 0.654 5.006 4.350 0.003 0.000 0.265 118 E C -0.083 176.552 176.600 0.058 0.000 0.911 118 E CA -0.872 55.557 56.400 0.048 0.000 0.789 118 E CB 1.739 31.467 29.700 0.046 0.000 1.246 118 E HN 0.466 nan 8.360 nan 0.000 0.427 119 K N -0.371 120.061 120.400 0.054 0.000 2.466 119 K HA 0.737 5.059 4.320 0.003 0.000 0.260 119 K C -1.017 175.618 176.600 0.059 0.000 1.011 119 K CA -0.745 55.578 56.287 0.061 0.000 0.871 119 K CB 2.434 34.966 32.500 0.053 0.000 1.404 119 K HN 0.412 nan 8.250 nan 0.000 0.450 120 T N 0.294 114.889 114.554 0.067 0.000 2.853 120 T HA 0.546 4.898 4.350 0.003 0.000 0.311 120 T C -1.734 173.008 174.700 0.070 0.000 1.307 120 T CA -0.829 61.310 62.100 0.065 0.000 1.019 120 T CB 1.037 69.949 68.868 0.074 0.000 1.264 120 T HN 0.581 nan 8.240 nan 0.000 0.497 121 I N 3.619 124.226 120.570 0.061 0.000 2.447 121 I HA 0.527 4.699 4.170 0.003 0.000 0.287 121 I C -1.162 174.996 176.117 0.068 0.000 1.023 121 I CA -0.948 60.389 61.300 0.061 0.000 1.083 121 I CB 1.856 39.877 38.000 0.036 0.000 1.245 121 I HN 0.428 nan 8.210 nan 0.000 0.434 122 L N 7.327 128.607 121.223 0.095 0.000 2.346 122 L HA 0.627 4.969 4.340 0.003 0.000 0.276 122 L C -0.645 176.281 176.870 0.093 0.000 1.006 122 L CA -0.170 54.740 54.840 0.116 0.000 0.817 122 L CB 1.582 43.752 42.059 0.185 0.000 1.272 122 L HN 0.606 nan 8.230 nan 0.000 0.421 123 R N 4.554 125.104 120.500 0.084 0.000 2.561 123 R HA 0.677 5.019 4.340 0.003 0.000 0.297 123 R C -1.895 174.484 176.300 0.131 0.000 0.969 123 R CA -0.572 55.548 56.100 0.034 0.000 0.879 123 R CB 1.342 31.647 30.300 0.008 0.000 1.178 123 R HN 0.680 nan 8.270 nan 0.000 0.445 124 F N 0.703 120.632 119.950 -0.035 0.000 2.601 124 F HA 0.477 5.006 4.527 0.003 0.000 0.309 124 F C -1.302 174.436 175.800 -0.103 0.000 1.089 124 F CA -1.232 56.730 58.000 -0.064 0.000 0.940 124 F CB 1.313 40.209 39.000 -0.173 0.000 1.273 124 F HN 0.306 nan 8.300 nan 0.000 0.450 125 K N 2.459 122.843 120.400 -0.027 0.000 2.312 125 K HA 0.661 4.983 4.320 0.003 0.000 0.287 125 K C -0.235 176.263 176.600 -0.169 0.000 1.062 125 K CA -0.430 55.595 56.287 -0.437 0.000 0.934 125 K CB 1.144 33.355 32.500 -0.481 0.000 1.027 125 K HN 0.940 nan 8.250 nan 0.000 0.478 126 A N 4.115 126.765 122.820 -0.283 0.000 2.990 126 A HA 0.050 4.372 4.320 0.003 0.000 0.282 126 A C 1.099 178.627 177.584 -0.093 0.000 1.688 126 A CA -0.197 51.780 52.037 -0.100 0.000 1.391 126 A CB -0.750 18.166 19.000 -0.141 0.000 1.112 126 A HN 0.934 nan 8.150 nan 0.000 0.588 127 T N -1.425 113.084 114.554 -0.074 0.000 3.035 127 T HA 0.059 4.411 4.350 0.003 0.000 0.268 127 T C 0.649 175.353 174.700 0.007 0.000 1.109 127 T CA 0.910 62.981 62.100 -0.049 0.000 1.119 127 T CB -0.187 68.656 68.868 -0.042 0.000 0.900 127 T HN 0.505 nan 8.240 nan 0.000 0.503 128 K N 2.689 123.103 120.400 0.024 0.000 2.323 128 K HA 0.436 4.758 4.320 0.003 0.000 0.259 128 K C -2.974 173.770 176.600 0.239 0.000 0.947 128 K CA -2.483 53.884 56.287 0.134 0.000 0.819 128 K CB 2.159 34.779 32.500 0.199 0.000 1.109 128 K HN 0.106 nan 8.250 nan 0.000 0.429 129 P HA 0.285 nan 4.420 nan 0.000 0.280 129 P C -0.213 177.105 177.300 0.031 0.000 1.244 129 P CA 0.072 63.319 63.100 0.245 0.000 0.784 129 P CB 1.515 33.385 31.700 0.283 0.000 0.913 130 G N 1.181 109.849 108.800 -0.220 0.000 2.369 130 G HA2 0.287 4.249 3.960 0.003 0.000 0.293 130 G HA3 0.287 4.249 3.960 0.003 0.000 0.293 130 G C -1.095 173.399 174.900 -0.677 0.000 1.301 130 G CA -0.340 44.026 45.100 -1.224 0.000 0.913 130 G HN 0.507 nan 8.290 nan 0.000 0.540 131 V N -2.005 117.434 119.914 -0.792 0.000 2.481 131 V HA 0.919 5.041 4.120 0.003 0.000 0.286 131 V C -0.462 175.368 176.094 -0.440 0.000 1.042 131 V CA -0.899 61.202 62.300 -0.332 0.000 0.928 131 V CB 0.889 32.586 31.823 -0.209 0.000 0.986 131 V HN 0.792 nan 8.190 nan 0.000 0.462 132 F N 1.654 121.564 119.950 -0.066 0.000 2.578 132 F HA 0.645 5.174 4.527 0.003 0.000 0.311 132 F C 0.085 175.870 175.800 -0.025 0.000 1.094 132 F CA -1.016 56.987 58.000 0.006 0.000 0.923 132 F CB 2.254 41.298 39.000 0.074 0.000 1.230 132 F HN 0.413 nan 8.300 nan 0.000 0.450 133 V N 2.659 122.640 119.914 0.112 0.000 2.775 133 V HA 0.157 4.279 4.120 0.003 0.000 0.299 133 V C -0.821 175.161 176.094 -0.187 0.000 1.062 133 V CA -0.186 62.030 62.300 -0.139 0.000 1.063 133 V CB 0.895 32.549 31.823 -0.281 0.000 0.994 133 V HN 0.636 nan 8.190 nan 0.000 0.483 134 Y N 2.775 122.925 120.300 -0.250 0.000 2.512 134 Y HA 0.875 5.427 4.550 0.003 0.000 0.348 134 Y C -0.602 175.141 175.900 -0.262 0.000 0.990 134 Y CA -1.476 56.362 58.100 -0.436 0.000 1.033 134 Y CB 1.423 39.432 38.460 -0.752 0.000 1.259 134 Y HN 0.861 nan 8.280 nan 0.000 0.461 135 H N 0.015 119.065 119.070 -0.033 0.000 3.037 135 H HA 0.506 5.064 4.556 0.003 0.000 0.336 135 H C -1.503 173.980 175.328 0.258 0.000 1.323 135 H CA -1.496 54.639 56.048 0.146 0.000 1.159 135 H CB 0.762 30.541 29.762 0.030 0.000 1.882 135 H HN 1.138 nan 8.280 nan 0.000 0.535 136 C N 1.819 121.431 119.300 0.520 0.000 2.604 136 C HA 0.804 5.266 4.460 0.003 0.000 0.396 136 C C 0.648 175.825 174.990 0.312 0.000 1.282 136 C CA 0.659 59.884 59.018 0.345 0.000 2.292 136 C CB -0.812 27.066 27.740 0.230 0.000 2.633 136 C HN 1.055 nan 8.230 nan 0.000 0.620 137 A N 5.872 128.776 122.820 0.139 0.000 3.277 137 A HA 0.510 4.832 4.320 0.003 0.000 0.281 137 A C -2.982 174.609 177.584 0.012 0.000 1.179 137 A CA -0.630 51.487 52.037 0.133 0.000 0.879 137 A CB 0.192 19.311 19.000 0.199 0.000 1.374 137 A HN 0.703 nan 8.150 nan 0.000 0.590 138 P HA 0.364 nan 4.420 nan 0.000 0.276 138 P C -2.657 174.627 177.300 -0.028 0.000 1.243 138 P CA -1.024 62.001 63.100 -0.126 0.000 0.768 138 P CB 0.320 31.831 31.700 -0.315 0.000 0.856 139 P HA -0.015 nan 4.420 nan 0.000 0.260 139 P C 1.127 178.445 177.300 0.030 0.000 1.172 139 P CA 1.587 64.700 63.100 0.022 0.000 0.760 139 P CB 0.031 31.740 31.700 0.015 0.000 0.773 140 G N 2.992 111.823 108.800 0.051 0.000 2.241 140 G HA2 -0.299 3.663 3.960 0.003 0.000 0.244 140 G HA3 -0.299 3.663 3.960 0.003 0.000 0.244 140 G C 0.448 175.418 174.900 0.117 0.000 0.998 140 G CA 0.245 45.381 45.100 0.060 0.000 0.621 140 G HN 0.522 nan 8.290 nan 0.000 0.519 141 M N 0.757 120.451 119.600 0.158 0.000 3.262 141 M HA 0.300 4.782 4.480 0.003 0.000 0.450 141 M C 1.623 178.122 176.300 0.331 0.000 1.524 141 M CA -0.213 55.284 55.300 0.329 0.000 0.770 141 M CB 1.303 34.184 32.600 0.469 0.000 1.459 141 M HN 0.027 nan 8.290 nan 0.000 0.517 142 V N 1.845 121.879 119.914 0.199 0.000 2.220 142 V HA -0.169 3.953 4.120 0.003 0.000 0.246 142 V C -0.421 175.792 176.094 0.198 0.000 1.049 142 V CA 2.153 64.559 62.300 0.176 0.000 1.003 142 V CB -1.625 30.282 31.823 0.138 0.000 0.634 142 V HN 0.363 nan 8.190 nan 0.000 0.444 143 P HA -0.210 nan 4.420 nan 0.000 0.218 143 P C 1.471 178.889 177.300 0.196 0.000 1.149 143 P CA 1.798 64.965 63.100 0.111 0.000 0.817 143 P CB -0.194 31.526 31.700 0.035 0.000 0.785 144 W N 1.414 122.763 121.300 0.081 0.000 2.335 144 W HA -0.174 4.488 4.660 0.004 0.000 0.311 144 W C 2.498 179.096 176.519 0.132 0.000 1.213 144 W CA 1.644 59.036 57.345 0.079 0.000 1.274 144 W CB -1.332 28.224 29.460 0.161 0.000 1.148 144 W HN 0.089 nan 8.180 nan 0.000 0.498 145 H N -1.298 117.784 119.070 0.020 0.000 2.357 145 H HA -0.133 4.425 4.556 0.003 0.000 0.301 145 H C 2.191 177.477 175.328 -0.070 0.000 1.082 145 H CA 2.007 57.970 56.048 -0.142 0.000 1.342 145 H CB -0.463 29.295 29.762 -0.006 0.000 1.389 145 H HN 0.008 nan 8.280 nan 0.000 0.511 146 V N 1.332 121.326 119.914 0.133 0.000 2.295 146 V HA -0.202 3.920 4.120 0.003 0.000 0.246 146 V C 2.705 178.801 176.094 0.003 0.000 1.049 146 V CA 1.745 64.075 62.300 0.051 0.000 1.024 146 V CB -0.552 31.253 31.823 -0.030 0.000 0.648 146 V HN 0.385 nan 8.190 nan 0.000 0.447 147 V N -2.734 117.200 119.914 0.034 0.000 3.510 147 V HA 0.091 4.213 4.120 0.003 0.000 0.270 147 V C 1.570 177.740 176.094 0.127 0.000 1.201 147 V CA 1.428 63.773 62.300 0.075 0.000 1.166 147 V CB -0.225 31.714 31.823 0.194 0.000 0.825 147 V HN 0.413 nan 8.190 nan 0.000 0.484 148 S N 0.720 116.439 115.700 0.032 0.000 2.577 148 S HA 0.504 4.976 4.470 0.003 0.000 0.219 148 S C 1.559 176.224 174.600 0.109 0.000 0.962 148 S CA 0.610 58.845 58.200 0.058 0.000 0.921 148 S CB 0.350 63.376 63.200 -0.290 0.000 0.789 148 S HN 1.288 nan 8.310 nan 0.000 0.497 149 G N 1.635 110.452 108.800 0.028 0.000 2.159 149 G HA2 -0.254 3.708 3.960 0.003 0.000 0.227 149 G HA3 -0.254 3.708 3.960 0.003 0.000 0.227 149 G C 0.207 175.103 174.900 -0.007 0.000 0.986 149 G CA 0.041 45.138 45.100 -0.005 0.000 0.651 149 G HN 0.484 nan 8.290 nan 0.000 0.523 150 M N 1.742 121.327 119.600 -0.025 0.000 3.422 150 M HA 0.432 4.914 4.480 0.003 0.000 0.248 150 M C 0.264 176.721 176.300 0.261 0.000 1.433 150 M CA 0.187 55.470 55.300 -0.028 0.000 1.592 150 M CB -0.653 31.834 32.600 -0.187 0.000 1.078 150 M HN 0.577 nan 8.290 nan 0.000 0.578 151 N N 0.255 119.110 118.700 0.260 0.000 2.710 151 N HA 0.872 5.614 4.740 0.003 0.000 0.257 151 N C -0.823 174.570 175.510 -0.195 0.000 1.327 151 N CA -0.839 52.270 53.050 0.097 0.000 0.861 151 N CB 1.324 39.818 38.487 0.013 0.000 1.532 151 N HN 0.205 nan 8.380 nan 0.000 0.499 152 G N -0.778 107.523 108.800 -0.831 0.000 2.793 152 G HA2 0.909 4.871 3.960 0.003 0.000 0.248 152 G HA3 0.909 4.871 3.960 0.003 0.000 0.248 152 G C -1.759 172.567 174.900 -0.956 0.000 1.198 152 G CA -0.260 44.302 45.100 -0.896 0.000 0.865 152 G HN 1.149 nan 8.290 nan 0.000 0.534 153 A N -1.044 121.311 122.820 -0.775 0.000 2.610 153 A HA 0.801 5.123 4.320 0.003 0.000 0.291 153 A C -1.120 176.431 177.584 -0.055 0.000 1.086 153 A CA -0.055 51.774 52.037 -0.347 0.000 0.677 153 A CB 1.061 19.821 19.000 -0.400 0.000 1.278 153 A HN 1.963 nan 8.150 nan 0.000 0.414 154 I N -1.868 118.754 120.570 0.087 0.000 3.042 154 I HA 0.885 5.057 4.170 0.003 0.000 0.310 154 I C -0.740 175.403 176.117 0.043 0.000 1.117 154 I CA -1.195 60.152 61.300 0.078 0.000 1.003 154 I CB 2.298 40.419 38.000 0.201 0.000 1.228 154 I HN 0.805 nan 8.210 nan 0.000 0.443 155 M N 4.191 123.790 119.600 -0.001 0.000 2.259 155 M HA 0.579 5.061 4.480 0.003 0.000 0.304 155 M C -1.984 174.347 176.300 0.052 0.000 1.019 155 M CA -0.668 54.644 55.300 0.020 0.000 0.922 155 M CB 1.945 34.510 32.600 -0.058 0.000 1.600 155 M HN 0.528 nan 8.290 nan 0.000 0.433 156 V N 6.686 126.688 119.914 0.147 0.000 2.293 156 V HA 0.362 4.484 4.120 0.003 0.000 0.275 156 V C -0.118 176.094 176.094 0.196 0.000 1.021 156 V CA -0.564 61.809 62.300 0.122 0.000 0.815 156 V CB 0.913 32.840 31.823 0.172 0.000 1.025 156 V HN 0.831 nan 8.190 nan 0.000 0.448 157 L N 6.902 128.137 121.223 0.020 0.000 2.436 157 L HA 0.392 4.734 4.340 0.003 0.000 0.265 157 L C -2.131 174.810 176.870 0.118 0.000 1.168 157 L CA -1.610 53.246 54.840 0.026 0.000 0.815 157 L CB 1.171 43.103 42.059 -0.212 0.000 1.109 157 L HN 0.363 nan 8.230 nan 0.000 0.462 158 P HA 0.113 nan 4.420 nan 0.000 0.272 158 P C -0.029 177.400 177.300 0.215 0.000 1.223 158 P CA -0.244 62.944 63.100 0.146 0.000 0.784 158 P CB 0.529 32.281 31.700 0.088 0.000 0.923 159 R N 2.122 122.726 120.500 0.172 0.000 2.159 159 R HA -0.142 4.200 4.340 0.003 0.000 0.237 159 R C 1.434 177.770 176.300 0.060 0.000 1.131 159 R CA 1.238 57.405 56.100 0.112 0.000 0.982 159 R CB -0.222 30.101 30.300 0.038 0.000 0.868 159 R HN 0.644 nan 8.270 nan 0.000 0.453 160 E N 0.636 120.892 120.200 0.094 0.000 2.465 160 E HA 0.106 4.458 4.350 0.003 0.000 0.191 160 E C 0.646 177.322 176.600 0.127 0.000 1.053 160 E CA 0.591 57.062 56.400 0.117 0.000 0.869 160 E CB 0.214 30.010 29.700 0.160 0.000 0.977 160 E HN 0.260 nan 8.360 nan 0.000 0.483 161 G N 1.138 109.980 108.800 0.070 0.000 2.760 161 G HA2 -0.232 3.730 3.960 0.003 0.000 0.246 161 G HA3 -0.232 3.730 3.960 0.003 0.000 0.246 161 G C -0.503 174.292 174.900 -0.176 0.000 1.359 161 G CA -0.294 44.767 45.100 -0.064 0.000 0.861 161 G HN 0.201 nan 8.290 nan 0.000 0.541 162 L N 0.431 121.451 121.223 -0.339 0.000 2.436 162 L HA 0.664 5.006 4.340 0.003 0.000 0.265 162 L C 0.668 177.249 176.870 -0.482 0.000 1.168 162 L CA -0.467 54.129 54.840 -0.406 0.000 0.815 162 L CB 1.031 42.833 42.059 -0.428 0.000 1.109 162 L HN 0.707 nan 8.230 nan 0.000 0.462 163 H N -1.317 117.699 119.070 -0.090 0.000 2.928 163 H HA 0.306 4.864 4.556 0.003 0.000 0.371 163 H C -0.939 174.373 175.328 -0.026 0.000 1.186 163 H CA -0.939 55.066 56.048 -0.072 0.000 1.134 163 H CB 1.439 31.177 29.762 -0.040 0.000 1.824 163 H HN 0.634 nan 8.280 nan 0.000 0.554 164 D N -0.199 120.178 120.400 -0.037 0.000 2.478 164 D HA 0.150 4.792 4.640 0.003 0.000 0.274 164 D C 1.583 177.910 176.300 0.045 0.000 1.234 164 D CA -0.299 53.635 54.000 -0.110 0.000 1.069 164 D CB 0.021 40.676 40.800 -0.241 0.000 1.113 164 D HN 0.635 nan 8.370 nan 0.000 0.571 165 G N -1.105 107.723 108.800 0.047 0.000 2.471 165 G HA2 -0.234 3.728 3.960 0.003 0.000 0.219 165 G HA3 -0.234 3.728 3.960 0.003 0.000 0.219 165 G C 1.062 175.986 174.900 0.040 0.000 1.125 165 G CA 0.387 45.519 45.100 0.053 0.000 0.775 165 G HN 0.494 nan 8.290 nan 0.000 0.548 166 K N -0.238 120.182 120.400 0.033 0.000 2.404 166 K HA 0.331 4.653 4.320 0.003 0.000 0.194 166 K C 1.542 178.153 176.600 0.018 0.000 1.023 166 K CA 0.387 56.687 56.287 0.021 0.000 1.094 166 K CB 0.470 32.982 32.500 0.019 0.000 0.841 166 K HN 0.264 nan 8.250 nan 0.000 0.523 167 G N 1.590 110.410 108.800 0.034 0.000 2.175 167 G HA2 -0.226 3.736 3.960 0.003 0.000 0.244 167 G HA3 -0.226 3.736 3.960 0.003 0.000 0.244 167 G C -0.233 174.745 174.900 0.131 0.000 0.982 167 G CA -0.314 44.805 45.100 0.033 0.000 0.641 167 G HN 0.076 nan 8.290 nan 0.000 0.527 168 K N 1.142 121.585 120.400 0.073 0.000 2.368 168 K HA 0.580 4.902 4.320 0.003 0.000 0.282 168 K C 0.867 177.458 176.600 -0.015 0.000 1.035 168 K CA 0.424 56.731 56.287 0.034 0.000 0.973 168 K CB 1.126 33.606 32.500 -0.033 0.000 0.957 168 K HN 0.748 nan 8.250 nan 0.000 0.474 169 A N 4.191 126.974 122.820 -0.062 0.000 2.511 169 A HA 0.189 4.511 4.320 0.003 0.000 0.242 169 A C -0.023 177.352 177.584 -0.347 0.000 1.069 169 A CA -0.037 51.783 52.037 -0.362 0.000 0.763 169 A CB -0.073 18.756 19.000 -0.284 0.000 1.001 169 A HN 0.664 nan 8.150 nan 0.000 0.498 170 L N 2.936 123.895 121.223 -0.441 0.000 2.318 170 L HA 0.360 4.702 4.340 0.003 0.000 0.277 170 L C -0.338 176.423 176.870 -0.182 0.000 1.008 170 L CA -0.171 54.392 54.840 -0.462 0.000 0.846 170 L CB 1.842 43.438 42.059 -0.772 0.000 1.220 170 L HN 0.702 nan 8.230 nan 0.000 0.423 171 T N 1.905 116.458 114.554 -0.003 0.000 2.772 171 T HA 0.421 4.773 4.350 0.003 0.000 0.288 171 T C -0.534 174.283 174.700 0.194 0.000 0.994 171 T CA -0.422 61.671 62.100 -0.012 0.000 0.951 171 T CB 0.466 69.272 68.868 -0.102 0.000 0.933 171 T HN 0.278 nan 8.240 nan 0.000 0.447 172 Y N 0.828 121.256 120.300 0.213 0.000 2.301 172 Y HA 0.502 5.054 4.550 0.003 0.000 0.325 172 Y C 0.786 176.670 175.900 -0.027 0.000 1.203 172 Y CA -1.201 56.910 58.100 0.018 0.000 1.255 172 Y CB 0.535 38.948 38.460 -0.079 0.000 1.232 172 Y HN 0.414 nan 8.280 nan 0.000 0.501 173 D N 1.101 121.577 120.400 0.125 0.000 2.183 173 D HA -0.021 4.621 4.640 0.003 0.000 0.205 173 D C 0.027 176.389 176.300 0.103 0.000 0.962 173 D CA 1.158 55.199 54.000 0.068 0.000 0.849 173 D CB 0.301 41.122 40.800 0.036 0.000 0.978 173 D HN 0.744 nan 8.370 nan 0.000 0.488 174 K N -0.172 120.303 120.400 0.124 0.000 2.536 174 K HA 0.602 4.924 4.320 0.003 0.000 0.269 174 K C -1.308 175.228 176.600 -0.107 0.000 0.965 174 K CA -0.829 55.468 56.287 0.017 0.000 0.860 174 K CB 2.628 35.064 32.500 -0.108 0.000 1.423 174 K HN -0.086 nan 8.250 nan 0.000 0.438 175 I N 1.222 121.642 120.570 -0.250 0.000 2.647 175 I HA 0.503 4.675 4.170 0.003 0.000 0.295 175 I C -1.884 173.999 176.117 -0.390 0.000 1.078 175 I CA -0.911 60.183 61.300 -0.344 0.000 1.048 175 I CB 1.652 39.441 38.000 -0.352 0.000 1.239 175 I HN 0.706 nan 8.210 nan 0.000 0.421 176 Y N 5.850 126.109 120.300 -0.067 0.000 2.499 176 Y HA 0.435 4.987 4.550 0.003 0.000 0.347 176 Y C -1.186 174.694 175.900 -0.033 0.000 0.987 176 Y CA -0.561 57.480 58.100 -0.098 0.000 1.044 176 Y CB 1.851 40.216 38.460 -0.158 0.000 1.245 176 Y HN 0.422 nan 8.280 nan 0.000 0.461 177 Y N 2.444 122.732 120.300 -0.021 0.000 2.345 177 Y HA 0.675 5.226 4.550 0.003 0.000 0.331 177 Y C -1.568 174.227 175.900 -0.175 0.000 0.959 177 Y CA -1.866 56.183 58.100 -0.085 0.000 1.204 177 Y CB 0.807 39.227 38.460 -0.068 0.000 1.135 177 Y HN 0.342 nan 8.280 nan 0.000 0.477 178 V N 6.508 126.140 119.914 -0.469 0.000 2.333 178 V HA 0.570 4.692 4.120 0.003 0.000 0.274 178 V C 0.541 176.067 176.094 -0.945 0.000 1.028 178 V CA -0.411 61.421 62.300 -0.780 0.000 0.851 178 V CB 1.059 32.379 31.823 -0.838 0.000 1.000 178 V HN 0.989 nan 8.190 nan 0.000 0.456 179 G N 3.515 111.745 108.800 -0.951 0.000 2.322 179 G HA2 0.553 4.515 3.960 0.003 0.000 0.309 179 G HA3 0.553 4.515 3.960 0.003 0.000 0.309 179 G C -0.585 174.143 174.900 -0.286 0.000 1.121 179 G CA -0.328 44.409 45.100 -0.605 0.000 0.886 179 G HN 0.711 nan 8.290 nan 0.000 0.447 180 E N 1.214 121.339 120.200 -0.124 0.000 2.166 180 E HA 0.446 4.798 4.350 0.003 0.000 0.275 180 E C -0.811 175.754 176.600 -0.058 0.000 0.941 180 E CA -0.705 55.746 56.400 0.086 0.000 0.784 180 E CB 1.334 31.225 29.700 0.319 0.000 1.115 180 E HN 0.330 nan 8.360 nan 0.000 0.399 181 Q N 3.555 123.261 119.800 -0.157 0.000 2.310 181 Q HA 0.210 4.552 4.340 0.003 0.000 0.270 181 Q C -1.800 173.937 176.000 -0.439 0.000 1.025 181 Q CA -0.820 54.759 55.803 -0.373 0.000 0.772 181 Q CB 1.304 29.656 28.738 -0.642 0.000 1.253 181 Q HN 0.543 nan 8.270 nan 0.000 0.450 182 D N 3.356 123.554 120.400 -0.336 0.000 2.249 182 D HA 0.292 4.934 4.640 0.003 0.000 0.246 182 D C -0.772 175.320 176.300 -0.347 0.000 1.114 182 D CA -0.129 53.704 54.000 -0.278 0.000 0.854 182 D CB 0.458 41.204 40.800 -0.091 0.000 1.132 182 D HN 0.218 nan 8.370 nan 0.000 0.461 183 F N 1.021 120.822 119.950 -0.249 0.000 2.492 183 F HA 0.360 4.889 4.527 0.003 0.000 0.327 183 F C -0.434 175.121 175.800 -0.409 0.000 1.079 183 F CA -1.043 56.857 58.000 -0.166 0.000 0.967 183 F CB 1.529 40.431 39.000 -0.162 0.000 1.169 183 F HN 0.188 nan 8.300 nan 0.000 0.472 184 Y N 1.769 122.245 120.300 0.293 0.000 2.787 184 Y HA 0.481 5.033 4.550 0.003 0.000 0.352 184 Y C -0.612 175.408 175.900 0.200 0.000 1.027 184 Y CA -1.026 57.201 58.100 0.211 0.000 1.219 184 Y CB 0.899 39.447 38.460 0.147 0.000 1.110 184 Y HN 0.142 nan 8.280 nan 0.000 0.614 185 V N 4.553 124.639 119.914 0.286 0.000 2.406 185 V HA 0.341 4.463 4.120 0.003 0.000 0.272 185 V C -2.109 174.223 176.094 0.397 0.000 1.043 185 V CA -2.252 60.212 62.300 0.273 0.000 0.915 185 V CB 1.163 33.023 31.823 0.062 0.000 0.988 185 V HN 0.404 nan 8.190 nan 0.000 0.466 186 P HA 0.295 nan 4.420 nan 0.000 0.269 186 P C -0.432 177.028 177.300 0.267 0.000 1.215 186 P CA -0.073 63.203 63.100 0.294 0.000 0.780 186 P CB 0.581 32.480 31.700 0.333 0.000 0.898 187 R N 1.268 121.840 120.500 0.121 0.000 2.807 187 R HA 0.354 4.696 4.340 0.003 0.000 0.276 187 R C -0.288 176.006 176.300 -0.010 0.000 0.979 187 R CA -0.855 55.234 56.100 -0.018 0.000 0.928 187 R CB 1.332 31.526 30.300 -0.177 0.000 1.191 187 R HN 0.505 nan 8.270 nan 0.000 0.471 188 D N -0.268 120.108 120.400 -0.040 0.000 2.433 188 D HA -0.054 4.588 4.640 0.003 0.000 0.255 188 D C 0.685 176.962 176.300 -0.038 0.000 1.226 188 D CA -0.545 53.438 54.000 -0.028 0.000 1.015 188 D CB 0.469 41.247 40.800 -0.036 0.000 1.091 188 D HN 0.639 nan 8.370 nan 0.000 0.527 189 E N -0.859 119.325 120.200 -0.027 0.000 2.463 189 E HA -0.199 4.153 4.350 0.003 0.000 0.201 189 E C 0.391 176.968 176.600 -0.038 0.000 1.045 189 E CA 0.647 57.031 56.400 -0.028 0.000 0.872 189 E CB -0.438 29.251 29.700 -0.018 0.000 0.797 189 E HN 0.284 nan 8.360 nan 0.000 0.538 190 N N 0.287 118.959 118.700 -0.047 0.000 2.270 190 N HA 0.071 4.813 4.740 0.003 0.000 0.198 190 N C 0.864 176.328 175.510 -0.076 0.000 1.117 190 N CA 0.777 53.796 53.050 -0.051 0.000 0.845 190 N CB 1.310 39.771 38.487 -0.043 0.000 0.980 190 N HN 0.439 nan 8.380 nan 0.000 0.486 191 G N 0.860 109.599 108.800 -0.102 0.000 2.176 191 G HA2 -0.274 3.688 3.960 0.003 0.000 0.253 191 G HA3 -0.274 3.688 3.960 0.003 0.000 0.253 191 G C -0.052 174.696 174.900 -0.252 0.000 0.979 191 G CA 0.035 45.036 45.100 -0.166 0.000 0.641 191 G HN 0.214 nan 8.290 nan 0.000 0.530 192 K N 0.347 120.640 120.400 -0.177 0.000 2.234 192 K HA 0.583 4.905 4.320 0.003 0.000 0.282 192 K C 0.196 176.706 176.600 -0.150 0.000 1.039 192 K CA -0.600 55.593 56.287 -0.157 0.000 0.928 192 K CB 0.349 32.811 32.500 -0.063 0.000 1.039 192 K HN 0.290 nan 8.250 nan 0.000 0.470 193 Y N 1.902 122.209 120.300 0.011 0.000 2.610 193 Y HA -0.028 4.524 4.550 0.003 0.000 0.332 193 Y C 0.808 176.698 175.900 -0.017 0.000 1.201 193 Y CA 0.289 58.404 58.100 0.025 0.000 1.465 193 Y CB 0.529 39.015 38.460 0.044 0.000 1.283 193 Y HN 0.276 nan 8.280 nan 0.000 0.563 194 K N 3.798 124.277 120.400 0.132 0.000 2.118 194 K HA 0.406 4.728 4.320 0.003 0.000 0.264 194 K C -0.659 175.855 176.600 -0.143 0.000 1.000 194 K CA -0.880 55.357 56.287 -0.085 0.000 0.929 194 K CB 1.008 33.384 32.500 -0.208 0.000 1.021 194 K HN 0.505 nan 8.250 nan 0.000 0.463 195 K N 1.654 121.874 120.400 -0.300 0.000 2.259 195 K HA 0.406 4.728 4.320 0.003 0.000 0.249 195 K C -1.226 175.139 176.600 -0.392 0.000 0.942 195 K CA -0.775 55.407 56.287 -0.175 0.000 0.816 195 K CB 1.347 33.807 32.500 -0.068 0.000 1.155 195 K HN 0.397 nan 8.250 nan 0.000 0.428 196 Y N -0.002 120.402 120.300 0.173 0.000 2.545 196 Y HA 0.161 4.713 4.550 0.003 0.000 0.348 196 Y C 1.081 177.131 175.900 0.250 0.000 1.002 196 Y CA -0.800 57.405 58.100 0.175 0.000 1.039 196 Y CB 1.910 40.452 38.460 0.136 0.000 1.271 196 Y HN 0.637 nan 8.280 nan 0.000 0.467 197 E N 1.391 121.760 120.200 0.281 0.000 2.046 197 E HA 0.107 4.459 4.350 0.003 0.000 0.190 197 E C 0.007 176.719 176.600 0.187 0.000 0.982 197 E CA 0.990 57.514 56.400 0.207 0.000 0.800 197 E CB 0.216 29.988 29.700 0.120 0.000 0.756 197 E HN 0.553 nan 8.360 nan 0.000 0.449 198 A N 0.218 123.052 122.820 0.023 0.000 2.380 198 A HA 0.412 4.734 4.320 0.003 0.000 0.315 198 A C -2.204 175.098 177.584 -0.470 0.000 1.101 198 A CA -1.504 50.445 52.037 -0.146 0.000 0.771 198 A CB 0.914 19.899 19.000 -0.026 0.000 1.287 198 A HN -0.184 nan 8.150 nan 0.000 0.436 199 P HA -0.160 nan 4.420 nan 0.000 0.215 199 P C 1.674 179.019 177.300 0.076 0.000 1.157 199 P CA 2.313 65.225 63.100 -0.313 0.000 0.874 199 P CB 0.153 31.809 31.700 -0.073 0.000 0.790 200 G N -0.254 108.614 108.800 0.114 0.000 2.450 200 G HA2 -0.257 3.705 3.960 0.003 0.000 0.220 200 G HA3 -0.257 3.705 3.960 0.003 0.000 0.220 200 G C 1.154 176.022 174.900 -0.053 0.000 1.130 200 G CA 0.886 46.029 45.100 0.073 0.000 0.760 200 G HN 0.191 nan 8.290 nan 0.000 0.557 201 D N 0.916 121.275 120.400 -0.068 0.000 2.221 201 D HA -0.041 4.601 4.640 0.003 0.000 0.204 201 D C 2.540 178.687 176.300 -0.255 0.000 0.982 201 D CA 1.168 55.139 54.000 -0.050 0.000 0.857 201 D CB -0.162 40.698 40.800 0.100 0.000 0.934 201 D HN 0.386 nan 8.370 nan 0.000 0.475 202 A N -0.685 121.809 122.820 -0.543 0.000 2.238 202 A HA -0.010 4.312 4.320 0.003 0.000 0.210 202 A C 1.770 179.101 177.584 -0.422 0.000 1.179 202 A CA -0.143 51.305 52.037 -0.982 0.000 0.827 202 A CB -0.446 17.895 19.000 -1.098 0.000 0.856 202 A HN 0.185 nan 8.150 nan 0.000 0.488 203 Y N 1.168 121.199 120.300 -0.448 0.000 2.053 203 Y HA -0.302 4.250 4.550 0.003 0.000 0.277 203 Y C 2.279 177.923 175.900 -0.426 0.000 1.159 203 Y CA 2.596 60.301 58.100 -0.658 0.000 1.125 203 Y CB -0.148 37.784 38.460 -0.880 0.000 0.969 203 Y HN 0.469 nan 8.280 nan 0.000 0.492 204 E N -0.430 119.691 120.200 -0.132 0.000 2.051 204 E HA -0.234 4.118 4.350 0.003 0.000 0.192 204 E C 1.837 178.352 176.600 -0.141 0.000 0.991 204 E CA 1.373 57.707 56.400 -0.110 0.000 0.799 204 E CB -0.194 29.498 29.700 -0.013 0.000 0.748 204 E HN 0.536 nan 8.360 nan 0.000 0.449 205 D N -0.176 120.168 120.400 -0.094 0.000 2.144 205 D HA -0.110 4.532 4.640 0.003 0.000 0.199 205 D C 1.944 178.224 176.300 -0.034 0.000 0.984 205 D CA 1.248 55.242 54.000 -0.011 0.000 0.834 205 D CB -0.369 40.498 40.800 0.113 0.000 0.955 205 D HN 0.102 nan 8.370 nan 0.000 0.465 206 T N 0.260 114.742 114.554 -0.121 0.000 2.777 206 T HA -0.066 4.286 4.350 0.003 0.000 0.266 206 T C 2.257 176.873 174.700 -0.139 0.000 1.040 206 T CA 0.586 62.647 62.100 -0.065 0.000 1.141 206 T CB -0.286 68.562 68.868 -0.033 0.000 0.868 206 T HN -0.033 nan 8.240 nan 0.000 0.444 207 V N 1.783 121.497 119.914 -0.333 0.000 2.392 207 V HA -0.207 3.915 4.120 0.003 0.000 0.249 207 V C 2.496 178.495 176.094 -0.159 0.000 1.059 207 V CA 1.718 63.829 62.300 -0.316 0.000 1.051 207 V CB -0.571 30.992 31.823 -0.434 0.000 0.658 207 V HN 0.460 nan 8.190 nan 0.000 0.455 208 K N 0.013 120.350 120.400 -0.104 0.000 2.063 208 K HA -0.174 4.148 4.320 0.003 0.000 0.208 208 K C 2.007 178.609 176.600 0.002 0.000 1.048 208 K CA 1.825 58.089 56.287 -0.039 0.000 0.928 208 K CB -0.194 32.299 32.500 -0.012 0.000 0.713 208 K HN 0.346 nan 8.250 nan 0.000 0.442 209 V N 1.354 121.294 119.914 0.043 0.000 2.427 209 V HA -0.247 3.875 4.120 0.003 0.000 0.248 209 V C 2.328 178.503 176.094 0.135 0.000 1.051 209 V CA 1.826 64.208 62.300 0.136 0.000 1.048 209 V CB -0.398 31.566 31.823 0.236 0.000 0.666 209 V HN 0.386 nan 8.190 nan 0.000 0.456 210 M N -0.592 118.974 119.600 -0.057 0.000 2.149 210 M HA -0.192 4.290 4.480 0.003 0.000 0.261 210 M C 2.345 178.536 176.300 -0.182 0.000 1.064 210 M CA 1.825 56.895 55.300 -0.383 0.000 1.102 210 M CB -0.478 31.853 32.600 -0.449 0.000 1.369 210 M HN 0.168 nan 8.290 nan 0.000 0.408 211 R N -0.220 120.228 120.500 -0.088 0.000 2.237 211 R HA -0.085 4.257 4.340 0.003 0.000 0.219 211 R C 2.120 178.422 176.300 0.005 0.000 1.080 211 R CA 1.661 57.736 56.100 -0.043 0.000 0.995 211 R CB -0.593 29.686 30.300 -0.035 0.000 0.875 211 R HN 0.532 nan 8.270 nan 0.000 0.462 212 T N -1.735 112.845 114.554 0.043 0.000 3.118 212 T HA 0.065 4.417 4.350 0.003 0.000 0.260 212 T C 1.120 175.876 174.700 0.093 0.000 1.139 212 T CA 0.173 62.315 62.100 0.069 0.000 1.085 212 T CB -0.150 68.775 68.868 0.094 0.000 0.934 212 T HN 0.283 nan 8.240 nan 0.000 0.518 213 L N 0.214 121.503 121.223 0.110 0.000 4.179 213 L HA -0.146 4.196 4.340 0.003 0.000 0.418 213 L C -0.451 176.554 176.870 0.224 0.000 1.168 213 L CA 0.657 55.587 54.840 0.149 0.000 0.972 213 L CB -2.813 39.296 42.059 0.084 0.000 2.005 213 L HN 0.384 nan 8.230 nan 0.000 0.935 214 T N 0.815 115.528 114.554 0.266 0.000 2.912 214 T HA 0.412 4.764 4.350 0.003 0.000 0.326 214 T C -2.100 172.660 174.700 0.100 0.000 1.080 214 T CA -1.000 61.196 62.100 0.160 0.000 1.000 214 T CB 1.811 70.736 68.868 0.095 0.000 1.008 214 T HN 0.002 nan 8.240 nan 0.000 0.473 215 P HA 0.113 nan 4.420 nan 0.000 0.269 215 P C 1.035 178.204 177.300 -0.219 0.000 1.209 215 P CA -0.203 62.558 63.100 -0.566 0.000 0.776 215 P CB 0.846 32.193 31.700 -0.588 0.000 0.876 216 T N -1.143 113.333 114.554 -0.131 0.000 3.043 216 T HA 0.021 4.373 4.350 0.003 0.000 0.263 216 T C 0.224 174.813 174.700 -0.185 0.000 1.094 216 T CA 0.827 62.934 62.100 0.011 0.000 1.127 216 T CB -0.495 68.550 68.868 0.295 0.000 0.905 216 T HN 0.532 nan 8.240 nan 0.000 0.490 217 H N -0.829 118.174 119.070 -0.113 0.000 2.974 217 H HA 0.697 5.254 4.556 0.003 0.000 0.366 217 H C -1.552 173.698 175.328 -0.130 0.000 1.155 217 H CA -0.877 55.118 56.048 -0.089 0.000 1.186 217 H CB 2.206 31.954 29.762 -0.023 0.000 1.799 217 H HN 0.022 nan 8.280 nan 0.000 0.541 218 V N 3.232 123.113 119.914 -0.054 0.000 2.447 218 V HA 0.551 4.673 4.120 0.003 0.000 0.292 218 V C -0.537 175.417 176.094 -0.232 0.000 1.021 218 V CA -0.747 61.457 62.300 -0.160 0.000 0.850 218 V CB 1.367 33.077 31.823 -0.189 0.000 1.005 218 V HN 0.691 nan 8.190 nan 0.000 0.426 219 V N 1.296 121.082 119.914 -0.214 0.000 3.130 219 V HA 0.782 4.904 4.120 0.003 0.000 0.310 219 V C -1.285 174.713 176.094 -0.160 0.000 1.158 219 V CA -0.863 61.287 62.300 -0.251 0.000 1.029 219 V CB 2.505 34.300 31.823 -0.046 0.000 1.057 219 V HN 0.416 nan 8.190 nan 0.000 0.436 220 F N 1.210 121.082 119.950 -0.129 0.000 2.450 220 F HA 0.576 5.105 4.527 0.003 0.000 0.332 220 F C 1.224 176.921 175.800 -0.171 0.000 1.093 220 F CA -0.769 57.123 58.000 -0.180 0.000 1.003 220 F CB 0.706 39.600 39.000 -0.177 0.000 1.151 220 F HN 0.932 nan 8.300 nan 0.000 0.474 221 N N 1.468 120.160 118.700 -0.013 0.000 2.721 221 N HA -0.239 4.503 4.740 0.003 0.000 0.249 221 N C 1.016 176.519 175.510 -0.013 0.000 1.072 221 N CA 0.622 53.629 53.050 -0.071 0.000 0.710 221 N CB -0.683 37.748 38.487 -0.094 0.000 0.993 221 N HN 1.176 nan 8.380 nan 0.000 0.547 222 G N -2.025 106.787 108.800 0.021 0.000 2.179 222 G HA2 -0.048 3.914 3.960 0.003 0.000 0.260 222 G HA3 -0.048 3.914 3.960 0.003 0.000 0.260 222 G C 0.004 174.970 174.900 0.109 0.000 0.977 222 G CA 0.778 45.940 45.100 0.103 0.000 0.641 222 G HN 1.385 nan 8.290 nan 0.000 0.533 223 A N -1.682 121.165 122.820 0.046 0.000 2.597 223 A HA 0.739 5.061 4.320 0.003 0.000 0.292 223 A C -0.235 177.331 177.584 -0.030 0.000 1.057 223 A CA 0.091 52.129 52.037 0.000 0.000 0.674 223 A CB 0.828 19.808 19.000 -0.034 0.000 1.278 223 A HN 1.462 nan 8.150 nan 0.000 0.416 224 V N 1.394 121.285 119.914 -0.037 0.000 2.673 224 V HA 0.400 4.522 4.120 0.003 0.000 0.303 224 V C 1.719 177.771 176.094 -0.070 0.000 1.046 224 V CA 1.962 64.222 62.300 -0.066 0.000 1.126 224 V CB 0.529 32.331 31.823 -0.035 0.000 0.934 224 V HN 2.518 nan 8.190 nan 0.000 0.487 225 G N 3.891 112.631 108.800 -0.100 0.000 2.166 225 G HA2 -0.272 3.690 3.960 0.003 0.000 0.260 225 G HA3 -0.272 3.690 3.960 0.003 0.000 0.260 225 G C 0.999 175.857 174.900 -0.071 0.000 0.986 225 G CA 0.601 45.645 45.100 -0.092 0.000 0.683 225 G HN 1.404 nan 8.290 nan 0.000 0.527 226 A N -0.647 122.139 122.820 -0.056 0.000 2.019 226 A HA 0.327 4.649 4.320 0.003 0.000 0.219 226 A C 1.860 179.406 177.584 -0.064 0.000 1.164 226 A CA 1.571 53.582 52.037 -0.043 0.000 0.644 226 A CB -0.098 18.885 19.000 -0.028 0.000 0.805 226 A HN 0.917 nan 8.150 nan 0.000 0.449 227 L N 0.879 122.053 121.223 -0.080 0.000 3.094 227 L HA 0.207 4.549 4.340 0.003 0.000 0.254 227 L C 0.270 177.045 176.870 -0.158 0.000 1.298 227 L CA -0.059 54.696 54.840 -0.143 0.000 1.050 227 L CB -0.101 41.850 42.059 -0.179 0.000 1.420 227 L HN 0.438 nan 8.230 nan 0.000 0.548 228 T N -4.495 109.982 114.554 -0.127 0.000 2.888 228 T HA 0.792 5.144 4.350 0.003 0.000 0.288 228 T C 0.730 175.438 174.700 0.013 0.000 1.063 228 T CA 0.035 62.067 62.100 -0.114 0.000 1.010 228 T CB 2.531 71.232 68.868 -0.279 0.000 1.214 228 T HN 0.271 nan 8.240 nan 0.000 0.533 229 G N 1.362 110.239 108.800 0.128 0.000 2.629 229 G HA2 -0.320 3.642 3.960 0.003 0.000 0.313 229 G HA3 -0.320 3.642 3.960 0.003 0.000 0.313 229 G C 0.487 175.425 174.900 0.064 0.000 1.217 229 G CA 0.705 45.866 45.100 0.101 0.000 0.994 229 G HN 0.821 nan 8.290 nan 0.000 0.549 230 D N 1.240 121.666 120.400 0.044 0.000 2.350 230 D HA 0.021 4.663 4.640 0.003 0.000 0.216 230 D C 1.939 178.259 176.300 0.034 0.000 0.968 230 D CA 1.162 55.185 54.000 0.038 0.000 0.894 230 D CB -0.003 40.816 40.800 0.033 0.000 0.909 230 D HN 0.555 nan 8.370 nan 0.000 0.520 231 K N 0.167 120.576 120.400 0.016 0.000 2.455 231 K HA 0.339 4.661 4.320 0.003 0.000 0.206 231 K C 0.267 176.823 176.600 -0.074 0.000 1.027 231 K CA -0.313 55.972 56.287 -0.004 0.000 1.113 231 K CB 1.408 33.902 32.500 -0.010 0.000 0.850 231 K HN -0.075 nan 8.250 nan 0.000 0.503 232 A N 1.297 124.084 122.820 -0.055 0.000 2.445 232 A HA 0.248 4.570 4.320 0.003 0.000 0.242 232 A C 0.264 177.688 177.584 -0.267 0.000 1.075 232 A CA -0.117 51.846 52.037 -0.125 0.000 0.777 232 A CB 0.122 19.129 19.000 0.012 0.000 1.013 232 A HN 0.233 nan 8.150 nan 0.000 0.493 233 M N 1.257 120.484 119.600 -0.620 0.000 2.228 233 M HA 0.351 4.833 4.480 0.003 0.000 0.326 233 M C 0.774 176.823 176.300 -0.418 0.000 1.122 233 M CA 0.251 55.007 55.300 -0.907 0.000 1.161 233 M CB 1.036 32.394 32.600 -2.071 0.000 1.437 233 M HN 0.885 nan 8.290 nan 0.000 0.465 234 T N -0.758 113.764 114.554 -0.054 0.000 2.930 234 T HA 0.958 5.310 4.350 0.003 0.000 0.290 234 T C -0.849 173.958 174.700 0.178 0.000 1.052 234 T CA -0.827 61.337 62.100 0.107 0.000 1.017 234 T CB 2.078 71.016 68.868 0.116 0.000 1.137 234 T HN 0.910 nan 8.240 nan 0.000 0.511 235 A N 0.220 123.029 122.820 -0.017 0.000 2.540 235 A HA 0.932 5.254 4.320 0.003 0.000 0.291 235 A C -1.292 176.194 177.584 -0.163 0.000 1.083 235 A CA -0.669 51.281 52.037 -0.145 0.000 0.650 235 A CB 0.697 19.382 19.000 -0.525 0.000 1.292 235 A HN 1.855 nan 8.150 nan 0.000 0.435 236 A N -0.342 122.413 122.820 -0.108 0.000 2.454 236 A HA 0.726 5.048 4.320 0.003 0.000 0.302 236 A C -0.393 177.198 177.584 0.012 0.000 1.079 236 A CA -0.486 51.532 52.037 -0.032 0.000 0.731 236 A CB 1.007 20.014 19.000 0.012 0.000 1.299 236 A HN 1.751 nan 8.150 nan 0.000 0.413 237 V N 1.318 121.267 119.914 0.059 0.000 2.720 237 V HA 0.356 4.478 4.120 0.003 0.000 0.307 237 V C 1.664 177.795 176.094 0.062 0.000 1.071 237 V CA 2.217 64.573 62.300 0.095 0.000 1.199 237 V CB 0.357 32.230 31.823 0.084 0.000 0.900 237 V HN 2.193 nan 8.190 nan 0.000 0.494 238 G N 3.395 112.227 108.800 0.053 0.000 2.217 238 G HA2 -0.242 3.720 3.960 0.003 0.000 0.246 238 G HA3 -0.242 3.720 3.960 0.003 0.000 0.246 238 G C 0.195 175.113 174.900 0.028 0.000 0.990 238 G CA 0.308 45.423 45.100 0.025 0.000 0.627 238 G HN 0.727 nan 8.290 nan 0.000 0.522 239 E N 0.982 121.215 120.200 0.055 0.000 2.331 239 E HA 0.511 4.863 4.350 0.003 0.000 0.272 239 E C 0.098 176.722 176.600 0.040 0.000 1.036 239 E CA -0.438 55.994 56.400 0.053 0.000 0.864 239 E CB 0.389 30.124 29.700 0.058 0.000 1.035 239 E HN 0.324 nan 8.360 nan 0.000 0.408 240 K N 2.403 122.791 120.400 -0.021 0.000 2.213 240 K HA 0.397 4.718 4.320 0.003 0.000 0.270 240 K C -1.167 175.295 176.600 -0.231 0.000 1.002 240 K CA -0.656 55.513 56.287 -0.196 0.000 0.868 240 K CB 1.782 34.201 32.500 -0.135 0.000 1.093 240 K HN 0.176 nan 8.250 nan 0.000 0.454 241 V N 3.943 123.665 119.914 -0.321 0.000 2.656 241 V HA 0.342 4.464 4.120 0.003 0.000 0.307 241 V C -1.007 174.912 176.094 -0.293 0.000 1.051 241 V CA -1.055 61.149 62.300 -0.159 0.000 0.893 241 V CB 1.796 33.712 31.823 0.154 0.000 0.999 241 V HN 0.559 nan 8.190 nan 0.000 0.426 242 L N 5.755 126.808 121.223 -0.283 0.000 2.296 242 L HA 0.655 4.997 4.340 0.003 0.000 0.286 242 L C -0.654 176.181 176.870 -0.058 0.000 1.023 242 L CA 0.175 54.886 54.840 -0.217 0.000 0.812 242 L CB 1.127 42.871 42.059 -0.524 0.000 1.223 242 L HN 0.558 nan 8.230 nan 0.000 0.421 243 I N 5.991 126.609 120.570 0.081 0.000 2.382 243 I HA 0.330 4.502 4.170 0.003 0.000 0.285 243 I C -0.627 175.613 176.117 0.206 0.000 1.007 243 I CA -0.752 60.634 61.300 0.144 0.000 1.142 243 I CB 1.643 39.724 38.000 0.135 0.000 1.289 243 I HN 0.234 nan 8.210 nan 0.000 0.453 244 V N 5.785 125.809 119.914 0.183 0.000 2.509 244 V HA 0.274 4.396 4.120 0.003 0.000 0.284 244 V C -0.454 175.844 176.094 0.341 0.000 1.047 244 V CA -0.363 62.078 62.300 0.235 0.000 0.952 244 V CB 1.270 33.175 31.823 0.136 0.000 0.988 244 V HN 0.644 nan 8.190 nan 0.000 0.469 245 H N 2.452 121.674 119.070 0.252 0.000 2.759 245 H HA 0.672 5.230 4.556 0.003 0.000 0.354 245 H C -0.364 175.074 175.328 0.183 0.000 1.074 245 H CA -0.173 56.000 56.048 0.209 0.000 1.226 245 H CB 1.677 31.590 29.762 0.251 0.000 1.648 245 H HN 0.807 nan 8.280 nan 0.000 0.529 246 S N 4.433 120.323 115.700 0.317 0.000 2.599 246 S HA 0.490 4.962 4.470 0.003 0.000 0.287 246 S C -1.286 173.416 174.600 0.171 0.000 1.105 246 S CA -0.951 57.389 58.200 0.235 0.000 0.899 246 S CB 2.531 65.851 63.200 0.200 0.000 1.100 246 S HN 0.594 nan 8.310 nan 0.000 0.482 247 Q N 0.371 120.225 119.800 0.089 0.000 2.406 247 Q HA 0.495 4.837 4.340 0.003 0.000 0.244 247 Q C 0.046 176.041 176.000 -0.008 0.000 0.884 247 Q CA -0.279 55.545 55.803 0.035 0.000 0.813 247 Q CB 1.636 30.396 28.738 0.037 0.000 1.368 247 Q HN 0.983 nan 8.270 nan 0.000 0.439 248 A N 3.118 125.911 122.820 -0.045 0.000 2.119 248 A HA -0.036 4.286 4.320 0.003 0.000 0.216 248 A C 1.187 178.718 177.584 -0.087 0.000 1.152 248 A CA 1.618 53.604 52.037 -0.084 0.000 0.708 248 A CB 0.147 19.069 19.000 -0.131 0.000 0.805 248 A HN 0.620 nan 8.150 nan 0.000 0.460 249 N N -1.865 116.804 118.700 -0.050 0.000 2.166 249 N HA 0.138 4.880 4.740 0.003 0.000 0.222 249 N C 0.114 175.631 175.510 0.011 0.000 1.282 249 N CA -0.026 53.008 53.050 -0.027 0.000 0.890 249 N CB 0.527 39.005 38.487 -0.016 0.000 1.114 249 N HN 0.351 nan 8.380 nan 0.000 0.494 250 R N 0.099 120.604 120.500 0.009 0.000 2.668 250 R HA 0.259 4.601 4.340 0.003 0.000 0.272 250 R C -1.488 174.800 176.300 -0.021 0.000 1.019 250 R CA -0.626 55.487 56.100 0.022 0.000 0.894 250 R CB 0.910 31.243 30.300 0.055 0.000 1.228 250 R HN -0.001 nan 8.270 nan 0.000 0.460 251 D N 1.144 121.531 120.400 -0.021 0.000 2.419 251 D HA 0.118 4.760 4.640 0.003 0.000 0.236 251 D C -0.186 176.024 176.300 -0.148 0.000 1.165 251 D CA 0.808 54.724 54.000 -0.141 0.000 0.882 251 D CB 1.411 42.237 40.800 0.043 0.000 1.201 251 D HN 0.437 nan 8.370 nan 0.000 0.443 252 T N -0.412 113.947 114.554 -0.326 0.000 2.843 252 T HA 0.596 4.948 4.350 0.003 0.000 0.302 252 T C -1.513 173.017 174.700 -0.283 0.000 1.232 252 T CA -0.992 60.984 62.100 -0.207 0.000 1.009 252 T CB 1.035 69.824 68.868 -0.131 0.000 1.254 252 T HN 0.517 nan 8.240 nan 0.000 0.504 253 R N 1.960 122.352 120.500 -0.180 0.000 2.734 253 R HA 0.392 4.734 4.340 0.003 0.000 0.268 253 R C -3.240 172.841 176.300 -0.365 0.000 1.785 253 R CA -1.795 54.216 56.100 -0.149 0.000 1.461 253 R CB 0.755 31.105 30.300 0.084 0.000 1.308 253 R HN 0.318 nan 8.270 nan 0.000 0.586 254 P HA 0.012 nan 4.420 nan 0.000 0.268 254 P C -1.037 175.508 177.300 -1.259 0.000 1.205 254 P CA 0.182 62.641 63.100 -1.068 0.000 0.771 254 P CB 0.426 31.394 31.700 -1.221 0.000 0.858 255 H N 1.870 120.363 119.070 -0.961 0.000 2.947 255 H HA 0.514 5.072 4.556 0.003 0.000 0.354 255 H C -1.768 173.395 175.328 -0.274 0.000 1.085 255 H CA -0.853 54.847 56.048 -0.580 0.000 1.253 255 H CB 0.789 30.481 29.762 -0.117 0.000 1.757 255 H HN 0.160 nan 8.280 nan 0.000 0.523 256 L N 5.146 126.015 121.223 -0.589 0.000 2.272 256 L HA 0.389 4.731 4.340 0.003 0.000 0.284 256 L C -0.461 176.197 176.870 -0.352 0.000 1.045 256 L CA -0.026 54.718 54.840 -0.159 0.000 0.842 256 L CB 0.631 42.635 42.059 -0.091 0.000 1.224 256 L HN 0.779 nan 8.230 nan 0.000 0.430 257 T N 4.734 119.315 114.554 0.044 0.000 2.761 257 T HA 0.440 4.792 4.350 0.003 0.000 0.287 257 T C 1.124 175.913 174.700 0.147 0.000 0.931 257 T CA 0.674 62.897 62.100 0.205 0.000 1.164 257 T CB 0.180 69.241 68.868 0.322 0.000 0.876 257 T HN 1.009 nan 8.240 nan 0.000 0.534 258 G N 2.267 111.093 108.800 0.043 0.000 2.201 258 G HA2 -0.058 3.904 3.960 0.003 0.000 0.212 258 G HA3 -0.058 3.904 3.960 0.003 0.000 0.212 258 G C 0.327 175.272 174.900 0.075 0.000 0.994 258 G CA -0.161 44.929 45.100 -0.017 0.000 0.644 258 G HN 1.113 nan 8.290 nan 0.000 0.508 259 G N -1.333 107.405 108.800 -0.104 0.000 3.243 259 G HA2 0.791 4.753 3.960 0.003 0.000 0.248 259 G HA3 0.791 4.753 3.960 0.003 0.000 0.248 259 G C -0.866 173.448 174.900 -0.977 0.000 1.267 259 G CA -0.099 44.739 45.100 -0.438 0.000 0.906 259 G HN 0.641 nan 8.290 nan 0.000 0.592 260 H N -2.562 116.013 119.070 -0.824 0.000 2.918 260 H HA 0.559 5.117 4.556 0.003 0.000 0.303 260 H C -0.149 174.910 175.328 -0.449 0.000 1.380 260 H CA -0.199 55.635 56.048 -0.356 0.000 1.134 260 H CB 1.546 31.236 29.762 -0.120 0.000 1.842 260 H HN 0.808 nan 8.280 nan 0.000 0.533 261 G N 0.181 108.937 108.800 -0.074 0.000 2.547 261 G HA2 0.169 4.131 3.960 0.003 0.000 0.327 261 G HA3 0.169 4.131 3.960 0.003 0.000 0.327 261 G C -0.250 174.539 174.900 -0.186 0.000 1.118 261 G CA -0.393 44.473 45.100 -0.390 0.000 1.022 261 G HN 0.561 nan 8.290 nan 0.000 0.464 262 D N 1.132 121.543 120.400 0.018 0.000 2.123 262 D HA -0.075 4.567 4.640 0.003 0.000 0.196 262 D C -0.133 175.795 176.300 -0.621 0.000 0.992 262 D CA 1.633 55.527 54.000 -0.177 0.000 0.833 262 D CB 0.105 40.929 40.800 0.041 0.000 0.954 262 D HN 0.494 nan 8.370 nan 0.000 0.455 263 Y N -0.977 119.216 120.300 -0.179 0.000 2.373 263 Y HA 0.460 5.011 4.550 0.003 0.000 0.336 263 Y C -0.483 175.101 175.900 -0.527 0.000 0.979 263 Y CA -0.901 56.941 58.100 -0.431 0.000 1.080 263 Y CB 2.293 40.393 38.460 -0.600 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.717 122.341 119.914 -0.482 0.000 2.482 264 V HA 0.224 4.346 4.120 0.003 0.000 0.295 264 V C -1.015 174.886 176.094 -0.321 0.000 1.026 264 V CA -1.134 60.906 62.300 -0.434 0.000 0.856 264 V CB 1.617 33.083 31.823 -0.596 0.000 1.001 264 V HN 0.777 nan 8.190 nan 0.000 0.424 265 W N 4.089 125.396 121.300 0.013 0.000 2.072 265 W HA 0.334 4.996 4.660 0.003 0.000 0.413 265 W C 1.140 177.666 176.519 0.011 0.000 0.865 265 W CA -0.219 57.159 57.345 0.055 0.000 1.579 265 W CB 0.736 30.281 29.460 0.141 0.000 1.720 265 W HN 0.841 nan 8.180 nan 0.000 0.301 266 A N 1.870 124.774 122.820 0.139 0.000 1.940 266 A HA -0.223 4.099 4.320 0.003 0.000 0.219 266 A C 2.108 179.781 177.584 0.147 0.000 1.176 266 A CA 2.420 54.555 52.037 0.163 0.000 0.631 266 A CB -0.624 18.481 19.000 0.174 0.000 0.814 266 A HN 0.479 nan 8.150 nan 0.000 0.446 267 T N -4.540 110.085 114.554 0.118 0.000 3.113 267 T HA 0.366 4.718 4.350 0.003 0.000 0.256 267 T C 1.478 176.155 174.700 -0.038 0.000 1.131 267 T CA 1.123 63.256 62.100 0.054 0.000 1.074 267 T CB -0.089 68.807 68.868 0.047 0.000 0.944 267 T HN 1.727 nan 8.240 nan 0.000 0.516 268 G N 1.427 110.221 108.800 -0.010 0.000 2.184 268 G HA2 -0.218 3.744 3.960 0.003 0.000 0.264 268 G HA3 -0.218 3.744 3.960 0.003 0.000 0.264 268 G C -0.075 174.510 174.900 -0.525 0.000 0.975 268 G CA 0.117 45.094 45.100 -0.204 0.000 0.642 268 G HN 0.611 nan 8.290 nan 0.000 0.536 269 K N 0.147 120.357 120.400 -0.317 0.000 2.265 269 K HA 0.561 4.883 4.320 0.003 0.000 0.267 269 K C 0.800 177.322 176.600 -0.130 0.000 0.994 269 K CA -1.161 54.903 56.287 -0.372 0.000 0.860 269 K CB 0.703 33.099 32.500 -0.173 0.000 1.099 269 K HN 0.158 nan 8.250 nan 0.000 0.448 270 F N 0.656 120.539 119.950 -0.113 0.000 2.365 270 F HA -0.126 4.403 4.527 0.004 0.000 0.300 270 F C 1.442 177.303 175.800 0.102 0.000 1.090 270 F CA 0.334 58.253 58.000 -0.135 0.000 1.408 270 F CB 0.121 38.953 39.000 -0.279 0.000 1.060 270 F HN 0.434 nan 8.300 nan 0.000 0.534 271 N N -0.389 118.451 118.700 0.234 0.000 2.467 271 N HA -0.015 4.727 4.740 0.003 0.000 0.184 271 N C 0.104 175.724 175.510 0.183 0.000 1.106 271 N CA 0.548 53.711 53.050 0.189 0.000 0.892 271 N CB -0.116 38.449 38.487 0.130 0.000 0.969 271 N HN -0.001 nan 8.380 nan 0.000 0.454 272 T N 3.155 117.839 114.554 0.215 0.000 2.733 272 T HA 0.295 4.647 4.350 0.003 0.000 0.294 272 T C -2.499 172.355 174.700 0.257 0.000 0.956 272 T CA -1.323 60.889 62.100 0.187 0.000 0.987 272 T CB 1.759 70.718 68.868 0.151 0.000 0.920 272 T HN -0.032 nan 8.240 nan 0.000 0.470 273 P HA 0.102 nan 4.420 nan 0.000 0.264 273 P C -2.322 174.980 177.300 0.002 0.000 1.183 273 P CA -1.011 62.159 63.100 0.117 0.000 0.763 273 P CB -0.298 31.439 31.700 0.061 0.000 0.807 274 P HA 0.113 nan 4.420 nan 0.000 0.275 274 P C -0.531 176.598 177.300 -0.285 0.000 1.228 274 P CA 0.014 62.794 63.100 -0.534 0.000 0.786 274 P CB 0.800 31.742 31.700 -1.263 0.000 0.927 275 D N 0.320 120.576 120.400 -0.241 0.000 2.358 275 D HA 0.270 4.912 4.640 0.003 0.000 0.244 275 D C 0.236 176.390 176.300 -0.244 0.000 1.163 275 D CA 0.076 53.976 54.000 -0.166 0.000 0.945 275 D CB 1.012 41.754 40.800 -0.096 0.000 1.152 275 D HN 0.213 nan 8.370 nan 0.000 0.451 276 V N -2.665 117.117 119.914 -0.221 0.000 3.040 276 V HA 0.429 4.551 4.120 0.003 0.000 0.312 276 V C -0.504 175.446 176.094 -0.241 0.000 1.115 276 V CA -0.974 61.131 62.300 -0.324 0.000 0.998 276 V CB 2.059 33.658 31.823 -0.373 0.000 1.042 276 V HN 0.501 nan 8.190 nan 0.000 0.433 277 D N 0.255 120.487 120.400 -0.280 0.000 2.751 277 D HA -0.140 4.502 4.640 0.003 0.000 0.233 277 D C 0.231 176.482 176.300 -0.083 0.000 1.149 277 D CA 1.075 54.953 54.000 -0.203 0.000 0.682 277 D CB -0.657 40.023 40.800 -0.200 0.000 1.068 277 D HN 0.797 nan 8.370 nan 0.000 0.429 278 Q N 0.067 119.847 119.800 -0.033 0.000 2.352 278 Q HA 0.116 4.458 4.340 0.003 0.000 0.260 278 Q C 1.761 177.953 176.000 0.321 0.000 0.976 278 Q CA 0.291 56.169 55.803 0.126 0.000 0.881 278 Q CB 0.971 29.777 28.738 0.112 0.000 1.235 278 Q HN 0.618 nan 8.270 nan 0.000 0.419 279 E N 0.775 121.178 120.200 0.338 0.000 2.132 279 E HA 0.052 4.404 4.350 0.003 0.000 0.193 279 E C -0.337 176.519 176.600 0.427 0.000 0.951 279 E CA 0.471 57.096 56.400 0.375 0.000 0.843 279 E CB 0.465 30.323 29.700 0.263 0.000 0.807 279 E HN 0.363 nan 8.360 nan 0.000 0.467 280 T N 1.358 116.104 114.554 0.320 0.000 3.011 280 T HA 0.351 4.703 4.350 0.003 0.000 0.303 280 T C -1.426 173.411 174.700 0.229 0.000 0.997 280 T CA -0.854 61.312 62.100 0.110 0.000 1.007 280 T CB 0.625 69.460 68.868 -0.054 0.000 1.017 280 T HN 0.347 nan 8.240 nan 0.000 0.443 281 W N 2.466 123.813 121.300 0.078 0.000 2.367 281 W HA 0.862 5.524 4.660 0.003 0.000 0.369 281 W C -1.001 175.608 176.519 0.149 0.000 1.276 281 W CA -1.402 56.000 57.345 0.094 0.000 1.415 281 W CB 0.548 30.050 29.460 0.070 0.000 1.306 281 W HN 0.493 nan 8.180 nan 0.000 0.669 282 F N 2.004 122.074 119.950 0.199 0.000 2.529 282 F HA 0.625 5.154 4.527 0.003 0.000 0.320 282 F C -1.049 174.812 175.800 0.103 0.000 1.118 282 F CA -1.765 56.279 58.000 0.073 0.000 0.915 282 F CB 0.964 39.996 39.000 0.053 0.000 1.161 282 F HN 0.245 nan 8.300 nan 0.000 0.445 283 I N 8.302 128.507 120.570 -0.608 0.000 2.410 283 I HA 0.341 4.513 4.170 0.003 0.000 0.286 283 I C -2.365 173.338 176.117 -0.690 0.000 1.009 283 I CA -2.095 58.963 61.300 -0.405 0.000 1.111 283 I CB 2.038 39.933 38.000 -0.175 0.000 1.262 283 I HN 0.375 nan 8.210 nan 0.000 0.443 284 P HA 0.106 nan 4.420 nan 0.000 0.275 284 P C 0.176 177.406 177.300 -0.117 0.000 1.228 284 P CA -0.092 62.855 63.100 -0.257 0.000 0.786 284 P CB 0.838 32.557 31.700 0.032 0.000 0.927 285 G N 0.585 109.347 108.800 -0.063 0.000 2.265 285 G HA2 0.292 4.254 3.960 0.003 0.000 0.240 285 G HA3 0.292 4.254 3.960 0.003 0.000 0.240 285 G C 1.007 175.926 174.900 0.032 0.000 1.270 285 G CA 0.364 45.456 45.100 -0.013 0.000 0.901 285 G HN 0.902 nan 8.290 nan 0.000 0.507 286 G N -0.189 108.640 108.800 0.049 0.000 2.134 286 G HA2 0.304 4.266 3.960 0.003 0.000 0.209 286 G HA3 0.304 4.266 3.960 0.003 0.000 0.209 286 G C 0.282 175.310 174.900 0.213 0.000 0.993 286 G CA 0.642 45.837 45.100 0.158 0.000 0.669 286 G HN 2.129 nan 8.290 nan 0.000 0.519 287 A N -1.320 121.559 122.820 0.098 0.000 2.593 287 A HA 1.116 5.438 4.320 0.003 0.000 0.290 287 A C -0.179 177.429 177.584 0.041 0.000 1.126 287 A CA 0.171 52.261 52.037 0.088 0.000 0.695 287 A CB 1.053 20.085 19.000 0.053 0.000 1.290 287 A HN 2.096 nan 8.150 nan 0.000 0.414 288 A N -0.694 122.131 122.820 0.009 0.000 2.384 288 A HA 0.944 5.266 4.320 0.003 0.000 0.312 288 A C 0.092 177.687 177.584 0.018 0.000 1.113 288 A CA -0.119 51.937 52.037 0.032 0.000 0.779 288 A CB 1.583 20.579 19.000 -0.006 0.000 1.307 288 A HN 2.246 nan 8.150 nan 0.000 0.436 289 G N -1.131 107.740 108.800 0.118 0.000 2.680 289 G HA2 0.811 4.773 3.960 0.003 0.000 0.290 289 G HA3 0.811 4.773 3.960 0.003 0.000 0.290 289 G C -0.922 174.116 174.900 0.230 0.000 1.355 289 G CA -0.044 45.153 45.100 0.162 0.000 0.903 289 G HN 1.778 nan 8.290 nan 0.000 0.474 290 A N -0.802 122.184 122.820 0.278 0.000 2.455 290 A HA 0.919 5.241 4.320 0.003 0.000 0.300 290 A C -0.375 177.416 177.584 0.344 0.000 1.040 290 A CA -0.026 52.213 52.037 0.337 0.000 0.697 290 A CB 1.612 20.826 19.000 0.357 0.000 1.265 290 A HN 2.116 nan 8.150 nan 0.000 0.407 291 A N 1.270 124.224 122.820 0.223 0.000 2.355 291 A HA 0.793 5.115 4.320 0.003 0.000 0.317 291 A C -1.326 176.387 177.584 0.215 0.000 1.094 291 A CA -0.403 51.638 52.037 0.007 0.000 0.764 291 A CB 0.816 19.585 19.000 -0.386 0.000 1.230 291 A HN 1.435 nan 8.150 nan 0.000 0.448 292 F N 2.501 122.509 119.950 0.098 0.000 2.444 292 F HA 0.677 5.206 4.527 0.003 0.000 0.342 292 F C -1.262 174.645 175.800 0.177 0.000 1.121 292 F CA -0.682 57.434 58.000 0.192 0.000 0.997 292 F CB 1.320 40.499 39.000 0.299 0.000 1.130 292 F HN 0.593 nan 8.300 nan 0.000 0.454 293 Y N 3.549 123.762 120.300 -0.144 0.000 2.504 293 Y HA 0.495 5.048 4.550 0.004 0.000 0.344 293 Y C -1.055 174.684 175.900 -0.269 0.000 1.023 293 Y CA -1.058 56.938 58.100 -0.174 0.000 1.020 293 Y CB 2.068 40.283 38.460 -0.407 0.000 1.282 293 Y HN 0.517 nan 8.280 nan 0.000 0.454 294 T N 7.053 121.153 114.554 -0.756 0.000 2.770 294 T HA 0.375 4.727 4.350 0.003 0.000 0.297 294 T C -0.702 173.384 174.700 -1.024 0.000 0.997 294 T CA -0.250 61.504 62.100 -0.577 0.000 0.949 294 T CB -0.369 68.369 68.868 -0.216 0.000 0.941 294 T HN 0.359 nan 8.240 nan 0.000 0.457 295 F N 2.431 122.030 119.950 -0.585 0.000 2.529 295 F HA 0.131 4.660 4.527 0.003 0.000 0.365 295 F C 1.781 177.452 175.800 -0.215 0.000 1.102 295 F CA 0.273 58.036 58.000 -0.394 0.000 1.271 295 F CB 0.773 39.660 39.000 -0.189 0.000 1.120 295 F HN 0.611 nan 8.300 nan 0.000 0.579 296 Q N 0.745 120.575 119.800 0.051 0.000 2.280 296 Q HA 0.163 4.505 4.340 0.003 0.000 0.244 296 Q C -0.313 175.718 176.000 0.052 0.000 0.847 296 Q CA 0.059 55.879 55.803 0.028 0.000 0.945 296 Q CB 0.996 29.719 28.738 -0.024 0.000 1.115 296 Q HN 0.548 nan 8.270 nan 0.000 0.513 297 Q N 1.109 121.036 119.800 0.211 0.000 2.375 297 Q HA 0.430 4.772 4.340 0.003 0.000 0.271 297 Q C -2.559 173.673 176.000 0.388 0.000 1.074 297 Q CA -1.906 53.976 55.803 0.133 0.000 0.808 297 Q CB 2.592 31.312 28.738 -0.030 0.000 1.327 297 Q HN 0.001 nan 8.270 nan 0.000 0.441 298 P HA 0.526 nan 4.420 nan 0.000 0.279 298 P C -0.005 177.533 177.300 0.396 0.000 1.276 298 P CA 0.229 63.539 63.100 0.350 0.000 0.801 298 P CB 1.212 33.081 31.700 0.281 0.000 1.127 299 G N -0.443 108.540 108.800 0.306 0.000 2.373 299 G HA2 -0.057 3.905 3.960 0.003 0.000 0.634 299 G HA3 -0.057 3.905 3.960 0.003 0.000 0.634 299 G C -1.447 173.606 174.900 0.255 0.000 1.267 299 G CA -0.423 44.810 45.100 0.222 0.000 1.008 299 G HN 0.684 nan 8.290 nan 0.000 0.497 300 I N 0.142 120.791 120.570 0.132 0.000 2.396 300 I HA 0.744 4.916 4.170 0.003 0.000 0.292 300 I C -0.658 175.545 176.117 0.143 0.000 0.999 300 I CA -0.810 60.578 61.300 0.147 0.000 1.310 300 I CB 0.598 38.588 38.000 -0.017 0.000 1.404 300 I HN 0.522 nan 8.210 nan 0.000 0.496 301 Y N 5.482 125.890 120.300 0.181 0.000 2.524 301 Y HA 0.748 5.299 4.550 0.003 0.000 0.344 301 Y C 0.162 176.254 175.900 0.319 0.000 1.012 301 Y CA -0.853 57.402 58.100 0.259 0.000 1.068 301 Y CB 1.898 40.577 38.460 0.364 0.000 1.249 301 Y HN 0.612 nan 8.280 nan 0.000 0.468 302 A N 1.857 124.972 122.820 0.491 0.000 2.312 302 A HA 0.662 4.984 4.320 0.003 0.000 0.328 302 A C -2.137 175.777 177.584 0.550 0.000 1.158 302 A CA -0.581 51.795 52.037 0.567 0.000 0.821 302 A CB 0.589 19.885 19.000 0.492 0.000 1.170 302 A HN 0.696 nan 8.150 nan 0.000 0.490 303 Y N 2.177 122.708 120.300 0.385 0.000 2.329 303 Y HA 0.523 5.075 4.550 0.003 0.000 0.328 303 Y C -0.550 175.522 175.900 0.287 0.000 0.992 303 Y CA -0.710 57.573 58.100 0.306 0.000 1.151 303 Y CB 1.637 40.315 38.460 0.363 0.000 1.150 303 Y HN 0.939 nan 8.280 nan 0.000 0.450 304 V N 2.859 122.664 119.914 -0.182 0.000 3.160 304 V HA 0.600 4.722 4.120 0.003 0.000 0.310 304 V C -1.170 174.821 176.094 -0.171 0.000 1.181 304 V CA -1.158 61.087 62.300 -0.092 0.000 1.047 304 V CB 2.035 33.758 31.823 -0.166 0.000 1.068 304 V HN 0.816 nan 8.190 nan 0.000 0.441 305 N N 1.137 119.793 118.700 -0.072 0.000 2.408 305 N HA 0.152 4.894 4.740 0.003 0.000 0.257 305 N C 0.372 175.816 175.510 -0.109 0.000 1.064 305 N CA 0.023 53.021 53.050 -0.087 0.000 0.952 305 N CB 0.394 38.837 38.487 -0.074 0.000 1.093 305 N HN 0.956 nan 8.380 nan 0.000 0.490 306 H N 3.013 121.998 119.070 -0.142 0.000 2.612 306 H HA 0.003 4.561 4.556 0.003 0.000 0.285 306 H C -0.294 174.996 175.328 -0.064 0.000 1.066 306 H CA 0.195 56.180 56.048 -0.105 0.000 1.180 306 H CB -0.070 29.604 29.762 -0.148 0.000 1.312 306 H HN 0.535 nan 8.280 nan 0.000 0.606 307 N N 1.352 120.062 118.700 0.016 0.000 2.437 307 N HA -0.009 4.733 4.740 0.003 0.000 0.243 307 N C 1.080 176.562 175.510 -0.047 0.000 1.041 307 N CA -0.229 52.832 53.050 0.019 0.000 0.940 307 N CB 0.460 38.950 38.487 0.005 0.000 1.133 307 N HN 0.302 nan 8.380 nan 0.000 0.506 308 L N 3.581 124.781 121.223 -0.040 0.000 2.265 308 L HA -0.120 4.222 4.340 0.003 0.000 0.215 308 L C 1.885 178.786 176.870 0.052 0.000 1.117 308 L CA 0.842 55.681 54.840 -0.002 0.000 0.782 308 L CB -0.136 41.936 42.059 0.022 0.000 0.914 308 L HN 0.589 nan 8.230 nan 0.000 0.441 309 I N -0.424 120.150 120.570 0.007 0.000 2.286 309 I HA -0.207 3.965 4.170 0.003 0.000 0.245 309 I C 2.367 178.451 176.117 -0.054 0.000 1.104 309 I CA 1.111 62.410 61.300 -0.002 0.000 1.397 309 I CB -0.218 37.776 38.000 -0.009 0.000 1.072 309 I HN 0.238 nan 8.210 nan 0.000 0.417 310 E N 1.126 121.275 120.200 -0.085 0.000 2.110 310 E HA -0.199 4.153 4.350 0.003 0.000 0.193 310 E C 2.323 178.779 176.600 -0.240 0.000 0.988 310 E CA 1.299 57.615 56.400 -0.141 0.000 0.804 310 E CB -0.137 29.489 29.700 -0.123 0.000 0.745 310 E HN 0.514 nan 8.360 nan 0.000 0.458 311 A N 0.508 123.152 122.820 -0.293 0.000 1.854 311 A HA -0.092 4.230 4.320 0.003 0.000 0.214 311 A C 1.707 178.874 177.584 -0.697 0.000 1.192 311 A CA 1.076 52.776 52.037 -0.563 0.000 0.611 311 A CB -0.475 18.114 19.000 -0.685 0.000 0.832 311 A HN 0.193 nan 8.150 nan 0.000 0.442 312 F N -0.970 118.904 119.950 -0.127 0.000 2.746 312 F HA 0.185 4.713 4.527 0.003 0.000 0.297 312 F C 2.273 178.021 175.800 -0.087 0.000 1.113 312 F CA 0.423 58.365 58.000 -0.096 0.000 1.367 312 F CB 0.477 39.431 39.000 -0.075 0.000 1.111 312 F HN 0.131 nan 8.300 nan 0.000 0.590 313 E N -0.446 119.763 120.200 0.015 0.000 2.256 313 E HA 0.123 4.475 4.350 0.003 0.000 0.198 313 E C 1.814 178.364 176.600 -0.085 0.000 0.908 313 E CA 0.514 56.904 56.400 -0.018 0.000 0.915 313 E CB 0.054 29.744 29.700 -0.017 0.000 0.890 313 E HN 0.228 nan 8.360 nan 0.000 0.484 314 L N -0.554 120.592 121.223 -0.127 0.000 2.477 314 L HA 0.244 4.586 4.340 0.003 0.000 0.220 314 L C 1.465 178.229 176.870 -0.177 0.000 1.106 314 L CA 1.228 55.969 54.840 -0.165 0.000 0.851 314 L CB 0.122 42.087 42.059 -0.156 0.000 0.994 314 L HN 0.313 nan 8.230 nan 0.000 0.462 315 G N -1.403 107.258 108.800 -0.231 0.000 2.192 315 G HA2 -0.152 3.810 3.960 0.003 0.000 0.193 315 G HA3 -0.152 3.810 3.960 0.003 0.000 0.193 315 G C 0.623 175.228 174.900 -0.493 0.000 0.999 315 G CA -0.073 44.860 45.100 -0.279 0.000 0.659 315 G HN 0.477 nan 8.290 nan 0.000 0.503 316 A N 0.244 122.688 122.820 -0.626 0.000 3.091 316 A HA 0.847 5.169 4.320 0.003 0.000 0.264 316 A C 0.682 177.662 177.584 -1.007 0.000 1.673 316 A CA 1.157 52.529 52.037 -1.107 0.000 1.362 316 A CB -0.633 17.895 19.000 -0.787 0.000 1.137 316 A HN 2.035 nan 8.150 nan 0.000 0.617 317 A N 0.459 122.818 122.820 -0.768 0.000 2.427 317 A HA 0.841 5.163 4.320 0.003 0.000 0.298 317 A C -0.197 177.366 177.584 -0.035 0.000 1.036 317 A CA 0.186 52.021 52.037 -0.337 0.000 0.701 317 A CB 1.139 19.776 19.000 -0.604 0.000 1.250 317 A HN 1.719 nan 8.150 nan 0.000 0.412 318 A N 1.622 124.589 122.820 0.246 0.000 2.437 318 A HA 0.944 5.266 4.320 0.003 0.000 0.292 318 A C -0.693 176.971 177.584 0.133 0.000 1.173 318 A CA -0.547 51.561 52.037 0.119 0.000 0.785 318 A CB 1.022 20.141 19.000 0.199 0.000 1.351 318 A HN 0.984 nan 8.150 nan 0.000 0.431 319 H N -1.676 117.429 119.070 0.058 0.000 2.865 319 H HA 0.628 5.186 4.556 0.003 0.000 0.372 319 H C -1.855 173.429 175.328 -0.072 0.000 1.173 319 H CA -0.431 55.686 56.048 0.114 0.000 1.147 319 H CB 2.089 31.909 29.762 0.098 0.000 1.805 319 H HN 0.493 nan 8.280 nan 0.000 0.553 320 F N 1.331 121.416 119.950 0.225 0.000 2.520 320 F HA 0.293 4.821 4.527 0.003 0.000 0.322 320 F C -0.213 175.643 175.800 0.092 0.000 1.103 320 F CA -0.830 57.199 58.000 0.049 0.000 0.926 320 F CB 1.842 40.833 39.000 -0.015 0.000 1.154 320 F HN 0.147 nan 8.300 nan 0.000 0.453 321 K N 3.882 124.385 120.400 0.171 0.000 2.339 321 K HA 0.596 4.918 4.320 0.003 0.000 0.264 321 K C -1.739 174.912 176.600 0.086 0.000 0.986 321 K CA -0.354 56.016 56.287 0.137 0.000 0.866 321 K CB 1.287 33.837 32.500 0.083 0.000 1.103 321 K HN 0.466 nan 8.250 nan 0.000 0.441 322 V N 3.842 123.823 119.914 0.113 0.000 2.495 322 V HA 0.389 4.511 4.120 0.003 0.000 0.298 322 V C 0.370 176.517 176.094 0.089 0.000 1.031 322 V CA -0.816 61.494 62.300 0.017 0.000 0.871 322 V CB 1.703 33.496 31.823 -0.050 0.000 0.988 322 V HN 0.908 nan 8.190 nan 0.000 0.432 323 T N 1.161 115.746 114.554 0.051 0.000 2.927 323 T HA 0.913 5.265 4.350 0.003 0.000 0.281 323 T C 0.255 175.007 174.700 0.088 0.000 0.998 323 T CA 0.129 62.273 62.100 0.074 0.000 1.019 323 T CB 1.733 70.633 68.868 0.054 0.000 1.061 323 T HN 1.846 nan 8.240 nan 0.000 0.518 324 G N -0.005 108.853 108.800 0.096 0.000 2.343 324 G HA2 0.131 4.093 3.960 0.003 0.000 0.465 324 G HA3 0.131 4.093 3.960 0.003 0.000 0.465 324 G C -1.210 173.767 174.900 0.128 0.000 1.282 324 G CA -0.647 44.512 45.100 0.099 0.000 0.996 324 G HN 1.015 nan 8.290 nan 0.000 0.521 325 E N -0.082 120.186 120.200 0.114 0.000 2.283 325 E HA 0.327 4.679 4.350 0.003 0.000 0.278 325 E C -0.031 176.670 176.600 0.168 0.000 1.027 325 E CA -0.878 55.606 56.400 0.139 0.000 0.843 325 E CB 0.724 30.482 29.700 0.096 0.000 1.062 325 E HN 0.570 nan 8.360 nan 0.000 0.401 326 W N 5.247 126.581 121.300 0.057 0.000 2.190 326 W HA 0.097 4.759 4.660 0.002 0.000 0.330 326 W C -0.592 175.961 176.519 0.056 0.000 1.299 326 W CA -0.312 57.069 57.345 0.061 0.000 1.215 326 W CB 0.852 30.341 29.460 0.048 0.000 1.147 326 W HN 0.497 nan 8.180 nan 0.000 0.563 327 N N 4.569 122.789 118.700 -0.799 0.000 2.546 327 N HA 0.016 4.758 4.740 0.003 0.000 0.238 327 N C 0.351 175.565 175.510 -0.493 0.000 0.984 327 N CA -0.016 52.749 53.050 -0.475 0.000 0.935 327 N CB 0.496 38.761 38.487 -0.369 0.000 1.122 327 N HN 0.384 nan 8.380 nan 0.000 0.510 328 D N 1.405 121.771 120.400 -0.058 0.000 2.312 328 D HA -0.141 4.501 4.640 0.003 0.000 0.211 328 D C 0.815 177.157 176.300 0.069 0.000 0.964 328 D CA 0.682 54.780 54.000 0.163 0.000 0.877 328 D CB 0.462 41.405 40.800 0.239 0.000 0.924 328 D HN 0.616 nan 8.370 nan 0.000 0.515 329 D N 0.618 121.016 120.400 -0.004 0.000 2.097 329 D HA -0.075 4.567 4.640 0.003 0.000 0.197 329 D C 2.311 178.603 176.300 -0.013 0.000 0.984 329 D CA 0.567 54.566 54.000 -0.001 0.000 0.826 329 D CB -0.111 40.680 40.800 -0.014 0.000 0.973 329 D HN 0.153 nan 8.370 nan 0.000 0.460 330 L N -1.028 120.152 121.223 -0.072 0.000 2.093 330 L HA 0.034 4.376 4.340 0.003 0.000 0.208 330 L C 1.282 178.143 176.870 -0.015 0.000 1.085 330 L CA 0.567 55.367 54.840 -0.066 0.000 0.755 330 L CB -0.074 41.902 42.059 -0.137 0.000 0.904 330 L HN 0.177 nan 8.230 nan 0.000 0.435 331 M N -1.450 118.152 119.600 0.003 0.000 2.365 331 M HA 0.310 4.792 4.480 0.003 0.000 0.288 331 M C -1.463 175.074 176.300 0.395 0.000 1.152 331 M CA -0.152 55.259 55.300 0.185 0.000 0.948 331 M CB 2.423 35.175 32.600 0.252 0.000 1.729 331 M HN -0.247 nan 8.290 nan 0.000 0.487 332 T N 1.441 116.175 114.554 0.300 0.000 2.982 332 T HA 0.385 4.737 4.350 0.003 0.000 0.321 332 T C -1.621 173.163 174.700 0.141 0.000 1.229 332 T CA -0.383 61.881 62.100 0.274 0.000 1.044 332 T CB 1.848 70.844 68.868 0.213 0.000 1.184 332 T HN 0.673 nan 8.240 nan 0.000 0.477 333 S N 3.211 118.953 115.700 0.071 0.000 2.400 333 S HA 0.323 4.795 4.470 0.003 0.000 0.295 333 S C 1.405 176.020 174.600 0.025 0.000 1.113 333 S CA -0.642 57.572 58.200 0.024 0.000 1.064 333 S CB 0.022 63.203 63.200 -0.031 0.000 0.990 333 S HN 0.542 nan 8.310 nan 0.000 0.502 334 V N 5.139 125.072 119.914 0.032 0.000 2.358 334 V HA 0.072 4.194 4.120 0.003 0.000 0.246 334 V C 0.678 176.780 176.094 0.014 0.000 1.047 334 V CA 1.104 63.420 62.300 0.027 0.000 1.035 334 V CB -0.377 31.464 31.823 0.030 0.000 0.658 334 V HN 0.735 nan 8.190 nan 0.000 0.452 335 L N 0.330 121.558 121.223 0.008 0.000 2.457 335 L HA 0.765 5.107 4.340 0.003 0.000 0.266 335 L C -0.018 176.848 176.870 -0.007 0.000 0.979 335 L CA -0.553 54.287 54.840 0.001 0.000 0.857 335 L CB 0.840 42.900 42.059 0.003 0.000 1.213 335 L HN 0.057 nan 8.230 nan 0.000 0.418 336 A N 5.613 128.424 122.820 -0.015 0.000 2.406 336 A HA 0.574 4.896 4.320 0.003 0.000 0.243 336 A C -2.175 175.397 177.584 -0.019 0.000 1.082 336 A CA -0.870 51.153 52.037 -0.024 0.000 0.786 336 A CB -0.759 18.221 19.000 -0.033 0.000 1.029 336 A HN 0.683 nan 8.150 nan 0.000 0.495 337 P HA 0.087 nan 4.420 nan 0.000 0.258 337 P C -0.510 176.780 177.300 -0.017 0.000 1.172 337 P CA 1.003 64.092 63.100 -0.019 0.000 0.762 337 P CB 0.232 31.919 31.700 -0.023 0.000 0.764 338 S N 1.539 117.231 115.700 -0.013 0.000 2.537 338 S HA 0.689 5.161 4.470 0.003 0.000 0.271 338 S C 0.058 174.652 174.600 -0.009 0.000 1.148 338 S CA -0.803 57.391 58.200 -0.011 0.000 0.868 338 S CB 1.359 64.553 63.200 -0.010 0.000 1.115 338 S HN 0.456 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925